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+ 155:sc= -0.583 (180deg=-1.64!) 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= -7.03! C(o=-9.3!,f=-7!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.574 62.334 61.115 1.00 0.00 N ATOM 8 CA ASP A 1 24.746 63.001 60.073 1.00 0.00 C ATOM 9 C ASP A 1 23.925 61.953 59.322 1.00 0.00 C ATOM 10 O ASP A 1 24.386 60.860 59.059 1.00 0.00 O ATOM 11 CB ASP A 1 25.656 63.740 59.091 1.00 0.00 C ATOM 12 CG ASP A 1 24.909 64.942 58.515 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.694 64.972 58.637 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.562 65.811 57.963 1.00 0.00 O ATOM 0 H1 ASP A 1 26.406 62.922 61.326 1.00 0.00 H new ATOM 0 H2 ASP A 1 25.010 62.209 61.980 1.00 0.00 H new ATOM 0 H3 ASP A 1 25.886 61.405 60.768 1.00 0.00 H new ATOM 0 HA ASP A 1 24.073 63.714 60.548 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.564 64.070 59.597 1.00 0.00 H new ATOM 0 HB3 ASP A 1 25.964 63.070 58.288 1.00 0.00 H new ATOM 19 N LYS A 2 22.709 62.279 58.976 1.00 0.00 N ATOM 20 CA LYS A 2 21.856 61.301 58.241 1.00 0.00 C ATOM 21 C LYS A 2 22.384 61.136 56.815 1.00 0.00 C ATOM 22 O LYS A 2 22.630 60.037 56.357 1.00 0.00 O ATOM 23 CB LYS A 2 20.413 61.812 58.197 1.00 0.00 C ATOM 24 CG LYS A 2 19.515 60.758 57.545 1.00 0.00 C ATOM 25 CD LYS A 2 18.950 61.307 56.233 1.00 0.00 C ATOM 26 CE LYS A 2 17.421 61.288 56.287 1.00 0.00 C ATOM 27 NZ LYS A 2 16.931 62.537 56.934 1.00 0.00 N ATOM 0 H LYS A 2 22.270 63.179 59.170 1.00 0.00 H new ATOM 0 HA LYS A 2 21.883 60.339 58.752 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.062 62.029 59.206 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.364 62.745 57.635 1.00 0.00 H new ATOM 0 HG2 LYS A 2 20.084 59.848 57.355 1.00 0.00 H new ATOM 0 HG3 LYS A 2 18.702 60.491 58.220 1.00 0.00 H new ATOM 0 HD2 LYS A 2 19.306 62.324 56.069 1.00 0.00 H new ATOM 0 HD3 LYS A 2 19.302 60.707 55.394 1.00 0.00 H new ATOM 0 HE2 LYS A 2 17.012 61.203 55.280 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.077 60.417 56.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.892 62.524 56.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 17.311 62.600 57.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 17.248 63.360 56.383 1.00 0.00 H new ATOM 41 N ASP A 3 22.562 62.219 56.108 1.00 0.00 N ATOM 42 CA ASP A 3 23.075 62.121 54.712 1.00 0.00 C ATOM 43 C ASP A 3 24.542 62.554 54.677 1.00 0.00 C ATOM 44 O ASP A 3 25.339 62.021 53.932 1.00 0.00 O ATOM 45 CB ASP A 3 22.253 63.035 53.800 1.00 0.00 C ATOM 46 CG ASP A 3 22.601 64.496 54.090 1.00 0.00 C ATOM 47 OD1 ASP A 3 23.602 64.961 53.569 1.00 0.00 O ATOM 48 OD2 ASP A 3 21.861 65.126 54.828 1.00 0.00 O ATOM 0 H ASP A 3 22.375 63.166 56.436 1.00 0.00 H new ATOM 0 HA ASP A 3 22.990 61.091 54.366 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.458 62.802 52.755 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.189 62.865 53.962 1.00 0.00 H new ATOM 53 N GLY A 4 24.904 63.519 55.477 1.00 0.00 N ATOM 54 CA GLY A 4 26.318 63.985 55.487 1.00 0.00 C ATOM 55 C GLY A 4 26.393 65.400 54.911 1.00 0.00 C ATOM 56 O GLY A 4 27.168 65.676 54.017 1.00 0.00 O ATOM 0 H GLY A 4 24.282 64.004 56.123 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.708 63.974 56.505 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.939 63.309 54.900 1.00 0.00 H new ATOM 60 N ASP A 5 25.593 66.299 55.416 1.00 0.00 N ATOM 61 CA ASP A 5 25.620 67.695 54.896 1.00 0.00 C ATOM 62 C ASP A 5 26.543 68.547 55.770 1.00 0.00 C ATOM 63 O ASP A 5 27.115 69.520 55.318 1.00 0.00 O ATOM 64 CB ASP A 5 24.206 68.279 54.924 1.00 0.00 C ATOM 65 CG ASP A 5 23.681 68.278 56.360 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.223 67.542 57.166 1.00 0.00 O ATOM 67 OD2 ASP A 5 22.746 69.014 56.629 1.00 0.00 O ATOM 0 H ASP A 5 24.923 66.127 56.165 1.00 0.00 H new ATOM 0 HA ASP A 5 25.990 67.693 53.871 1.00 0.00 H new ATOM 0 HB2 ASP A 5 24.213 69.295 54.529 1.00 0.00 H new ATOM 0 HB3 ASP A 5 23.546 67.693 54.284 1.00 0.00 H new ATOM 72 N GLY A 6 26.699 68.190 57.017 1.00 0.00 N ATOM 73 CA GLY A 6 27.591 68.985 57.907 1.00 0.00 C ATOM 74 C GLY A 6 27.164 68.819 59.367 1.00 0.00 C ATOM 75 O GLY A 6 27.983 68.613 60.240 1.00 0.00 O ATOM 0 H GLY A 6 26.249 67.386 57.455 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.624 68.660 57.783 1.00 0.00 H new ATOM 0 HA3 GLY A 6 27.552 70.038 57.627 1.00 0.00 H new ATOM 79 N TYR A 7 25.892 68.913 59.647 1.00 0.00 N ATOM 80 CA TYR A 7 25.437 68.767 61.060 1.00 0.00 C ATOM 81 C TYR A 7 24.130 67.971 61.116 1.00 0.00 C ATOM 82 O TYR A 7 23.565 67.605 60.101 1.00 0.00 O ATOM 83 CB TYR A 7 25.215 70.154 61.667 1.00 0.00 C ATOM 84 CG TYR A 7 26.352 71.064 61.270 1.00 0.00 C ATOM 85 CD1 TYR A 7 27.606 70.925 61.878 1.00 0.00 C ATOM 86 CD2 TYR A 7 26.153 72.047 60.294 1.00 0.00 C ATOM 87 CE1 TYR A 7 28.660 71.770 61.509 1.00 0.00 C ATOM 88 CE2 TYR A 7 27.207 72.892 59.925 1.00 0.00 C ATOM 89 CZ TYR A 7 28.460 72.753 60.533 1.00 0.00 C ATOM 90 OH TYR A 7 29.499 73.586 60.171 1.00 0.00 O ATOM 0 H TYR A 7 25.153 69.083 58.965 1.00 0.00 H new ATOM 0 HA TYR A 7 26.201 68.234 61.626 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.267 70.567 61.322 1.00 0.00 H new ATOM 0 HB3 TYR A 7 25.155 70.082 62.753 1.00 0.00 H new ATOM 0 HD1 TYR A 7 27.760 70.166 62.631 1.00 0.00 H new ATOM 0 HD2 TYR A 7 25.186 72.154 59.825 1.00 0.00 H new ATOM 0 HE1 TYR A 7 29.627 71.663 61.978 1.00 0.00 H new ATOM 0 HE2 TYR A 7 27.053 73.650 59.172 1.00 0.00 H new ATOM 0 HH TYR A 7 29.192 74.210 59.481 1.00 0.00 H new ATOM 100 N ILE A 8 23.652 67.702 62.303 1.00 0.00 N ATOM 101 CA ILE A 8 22.386 66.930 62.455 1.00 0.00 C ATOM 102 C ILE A 8 21.262 67.872 62.897 1.00 0.00 C ATOM 103 O ILE A 8 21.398 68.611 63.852 1.00 0.00 O ATOM 104 CB ILE A 8 22.589 65.839 63.508 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.444 64.725 62.908 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.236 65.260 63.931 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.924 65.075 63.067 1.00 0.00 C ATOM 0 H ILE A 8 24.089 67.987 63.180 1.00 0.00 H new ATOM 0 HA ILE A 8 22.116 66.473 61.503 1.00 0.00 H new ATOM 0 HB ILE A 8 23.084 66.266 64.380 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.228 63.779 63.404 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.202 64.594 61.853 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.391 64.484 64.681 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.617 66.052 64.351 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.736 64.831 63.063 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.534 64.280 62.639 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.134 66.012 62.550 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.161 65.184 64.125 1.00 0.00 H new ATOM 119 N SER A 9 20.154 67.850 62.210 1.00 0.00 N ATOM 120 CA SER A 9 19.019 68.743 62.588 1.00 0.00 C ATOM 121 C SER A 9 18.196 68.089 63.700 1.00 0.00 C ATOM 122 O SER A 9 18.516 67.018 64.177 1.00 0.00 O ATOM 123 CB SER A 9 18.122 68.976 61.371 1.00 0.00 C ATOM 124 OG SER A 9 18.852 69.675 60.375 1.00 0.00 O ATOM 0 H SER A 9 19.984 67.252 61.402 1.00 0.00 H new ATOM 0 HA SER A 9 19.416 69.695 62.939 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.769 68.023 60.977 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.240 69.548 61.660 1.00 0.00 H new ATOM 0 HG SER A 9 18.279 69.824 59.594 1.00 0.00 H new ATOM 130 N ALA A 10 17.133 68.725 64.113 1.00 0.00 N ATOM 131 CA ALA A 10 16.284 68.142 65.189 1.00 0.00 C ATOM 132 C ALA A 10 15.731 66.795 64.720 1.00 0.00 C ATOM 133 O ALA A 10 16.139 65.750 65.185 1.00 0.00 O ATOM 134 CB ALA A 10 15.125 69.093 65.497 1.00 0.00 C ATOM 0 H ALA A 10 16.816 69.624 63.751 1.00 0.00 H new ATOM 0 HA ALA A 10 16.881 67.998 66.090 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.504 68.666 66.284 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.520 70.054 65.827 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.524 69.237 64.599 1.00 0.00 H new ATOM 140 N ALA A 11 14.809 66.809 63.795 1.00 0.00 N ATOM 141 CA ALA A 11 14.239 65.527 63.294 1.00 0.00 C ATOM 142 C ALA A 11 15.377 64.628 62.808 1.00 0.00 C ATOM 143 O ALA A 11 15.230 63.428 62.689 1.00 0.00 O ATOM 144 CB ALA A 11 13.283 65.812 62.134 1.00 0.00 C ATOM 0 H ALA A 11 14.427 67.652 63.366 1.00 0.00 H new ATOM 0 HA ALA A 11 13.695 65.029 64.096 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.866 64.874 61.767 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.476 66.458 62.478 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.826 66.307 61.329 1.00 0.00 H new ATOM 150 N GLU A 12 16.514 65.205 62.532 1.00 0.00 N ATOM 151 CA GLU A 12 17.673 64.400 62.059 1.00 0.00 C ATOM 152 C GLU A 12 18.250 63.613 63.235 1.00 0.00 C ATOM 153 O GLU A 12 18.312 62.400 63.217 1.00 0.00 O ATOM 154 CB GLU A 12 18.740 65.344 61.509 1.00 0.00 C ATOM 155 CG GLU A 12 19.500 64.665 60.371 1.00 0.00 C ATOM 156 CD GLU A 12 20.174 65.732 59.506 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.655 66.703 60.069 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.200 65.564 58.295 1.00 0.00 O ATOM 0 H GLU A 12 16.690 66.206 62.615 1.00 0.00 H new ATOM 0 HA GLU A 12 17.354 63.709 61.279 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.275 66.262 61.150 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.432 65.626 62.302 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.247 63.982 60.774 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.816 64.069 59.767 1.00 0.00 H new ATOM 165 N ALA A 13 18.661 64.301 64.264 1.00 0.00 N ATOM 166 CA ALA A 13 19.223 63.607 65.455 1.00 0.00 C ATOM 167 C ALA A 13 18.328 62.424 65.788 1.00 0.00 C ATOM 168 O ALA A 13 18.786 61.361 66.158 1.00 0.00 O ATOM 169 CB ALA A 13 19.244 64.570 66.640 1.00 0.00 C ATOM 0 H ALA A 13 18.631 65.318 64.331 1.00 0.00 H new ATOM 0 HA ALA A 13 20.238 63.267 65.247 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.655 64.064 67.513 1.00 0.00 H new ATOM 0 HB2 ALA A 13 19.863 65.433 66.396 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.229 64.901 66.858 1.00 0.00 H new ATOM 175 N ALA A 14 17.049 62.603 65.643 1.00 0.00 N ATOM 176 CA ALA A 14 16.110 61.489 65.933 1.00 0.00 C ATOM 177 C ALA A 14 16.616 60.246 65.211 1.00 0.00 C ATOM 178 O ALA A 14 16.545 59.142 65.714 1.00 0.00 O ATOM 179 CB ALA A 14 14.711 61.847 65.426 1.00 0.00 C ATOM 0 H ALA A 14 16.612 63.472 65.336 1.00 0.00 H new ATOM 0 HA ALA A 14 16.056 61.309 67.007 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.025 61.027 65.641 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.363 62.751 65.926 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.747 62.018 64.350 1.00 0.00 H new ATOM 185 N ALA A 15 17.143 60.428 64.033 1.00 0.00 N ATOM 186 CA ALA A 15 17.677 59.272 63.264 1.00 0.00 C ATOM 187 C ALA A 15 19.164 59.106 63.588 1.00 0.00 C ATOM 188 O ALA A 15 19.723 58.036 63.455 1.00 0.00 O ATOM 189 CB ALA A 15 17.504 59.534 61.766 1.00 0.00 C ATOM 0 H ALA A 15 17.227 61.332 63.568 1.00 0.00 H new ATOM 0 HA ALA A 15 17.137 58.364 63.534 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.895 58.688 61.201 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.446 59.664 61.539 1.00 0.00 H new ATOM 0 HB3 ALA A 15 18.048 60.437 61.489 1.00 0.00 H new ATOM 195 N GLN A 16 19.806 60.161 64.020 1.00 0.00 N ATOM 196 CA GLN A 16 21.254 60.067 64.360 1.00 0.00 C ATOM 197 C GLN A 16 21.406 59.744 65.848 1.00 0.00 C ATOM 198 O GLN A 16 21.888 60.557 66.612 1.00 0.00 O ATOM 199 CB GLN A 16 21.949 61.403 64.056 1.00 0.00 C ATOM 200 CG GLN A 16 21.358 62.045 62.792 1.00 0.00 C ATOM 201 CD GLN A 16 21.000 60.966 61.765 1.00 0.00 C ATOM 202 OE1 GLN A 16 19.798 60.942 61.257 1.00 0.00 O flip ATOM 203 NE2 GLN A 16 21.821 60.139 61.422 1.00 0.00 N flip ATOM 0 H GLN A 16 19.389 61.082 64.151 1.00 0.00 H new ATOM 0 HA GLN A 16 21.713 59.279 63.763 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.833 62.080 64.902 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.018 61.240 63.922 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.469 62.620 63.050 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.076 62.743 62.361 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.760 60.158 61.819 1.00 0.00 H new ATOM 0 HE22 GLN A 16 21.571 59.426 60.737 1.00 0.00 H new