USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 hydrogens (5 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 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= -9.83! C(o=-15!,f=-9.8!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 24.671 61.079 61.537 1.00 0.00 C HETATM 2 O ACE A 0 23.461 61.007 61.487 1.00 0.00 O HETATM 3 CH3 ACE A 0 25.485 60.151 62.441 1.00 0.00 C HETATM 0 H1 ACE A 0 26.175 59.565 61.834 1.00 0.00 H new HETATM 0 H2 ACE A 0 26.049 60.746 63.159 1.00 0.00 H new HETATM 0 H3 ACE A 0 24.812 59.481 62.975 1.00 0.00 H new ATOM 7 N ASP A 1 25.326 61.952 60.823 1.00 0.00 N ATOM 8 CA ASP A 1 24.588 62.881 59.923 1.00 0.00 C ATOM 9 C ASP A 1 23.697 62.079 58.972 1.00 0.00 C ATOM 10 O ASP A 1 24.152 61.194 58.275 1.00 0.00 O ATOM 11 CB ASP A 1 25.587 63.709 59.114 1.00 0.00 C ATOM 12 CG ASP A 1 24.862 64.895 58.480 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.654 64.966 58.625 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.526 65.711 57.863 1.00 0.00 O ATOM 0 H ASP A 1 26.340 62.062 60.824 1.00 0.00 H new ATOM 0 HA ASP A 1 23.966 63.546 60.522 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.391 64.062 59.759 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.046 63.093 58.341 1.00 0.00 H new ATOM 19 N LYS A 2 22.427 62.383 58.940 1.00 0.00 N ATOM 20 CA LYS A 2 21.502 61.642 58.037 1.00 0.00 C ATOM 21 C LYS A 2 21.599 62.214 56.622 1.00 0.00 C ATOM 22 O LYS A 2 21.438 61.511 55.645 1.00 0.00 O ATOM 23 CB LYS A 2 20.066 61.794 58.547 1.00 0.00 C ATOM 24 CG LYS A 2 19.340 60.451 58.446 1.00 0.00 C ATOM 25 CD LYS A 2 19.022 60.147 56.981 1.00 0.00 C ATOM 26 CE LYS A 2 18.368 58.767 56.878 1.00 0.00 C ATOM 27 NZ LYS A 2 17.079 58.882 56.137 1.00 0.00 N ATOM 0 H LYS A 2 21.990 63.114 59.502 1.00 0.00 H new ATOM 0 HA LYS A 2 21.777 60.587 58.022 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.071 62.139 59.581 1.00 0.00 H new ATOM 0 HB3 LYS A 2 19.540 62.548 57.962 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.960 59.659 58.866 1.00 0.00 H new ATOM 0 HG3 LYS A 2 18.420 60.479 59.030 1.00 0.00 H new ATOM 0 HD2 LYS A 2 18.355 60.909 56.577 1.00 0.00 H new ATOM 0 HD3 LYS A 2 19.935 60.174 56.386 1.00 0.00 H new ATOM 0 HE2 LYS A 2 19.035 58.074 56.364 1.00 0.00 H new ATOM 0 HE3 LYS A 2 18.192 58.361 57.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.634 57.945 56.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 16.443 59.530 56.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 17.259 59.252 55.182 1.00 0.00 H new ATOM 41 N ASP A 3 21.856 63.488 56.504 1.00 0.00 N ATOM 42 CA ASP A 3 21.956 64.104 55.151 1.00 0.00 C ATOM 43 C ASP A 3 23.422 64.153 54.714 1.00 0.00 C ATOM 44 O ASP A 3 23.731 64.475 53.583 1.00 0.00 O ATOM 45 CB ASP A 3 21.388 65.524 55.198 1.00 0.00 C ATOM 46 CG ASP A 3 19.873 65.475 54.989 1.00 0.00 C ATOM 47 OD1 ASP A 3 19.264 64.516 55.436 1.00 0.00 O ATOM 48 OD2 ASP A 3 19.347 66.396 54.387 1.00 0.00 O ATOM 0 H ASP A 3 22.001 64.128 57.285 1.00 0.00 H new ATOM 0 HA ASP A 3 21.388 63.507 54.437 1.00 0.00 H new ATOM 0 HB2 ASP A 3 21.619 65.988 56.157 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.852 66.139 54.427 1.00 0.00 H new ATOM 53 N GLY A 4 24.329 63.840 55.598 1.00 0.00 N ATOM 54 CA GLY A 4 25.772 63.872 55.228 1.00 0.00 C ATOM 55 C GLY A 4 26.147 65.282 54.769 1.00 0.00 C ATOM 56 O GLY A 4 26.931 65.462 53.858 1.00 0.00 O ATOM 0 H GLY A 4 24.133 63.564 56.560 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.384 63.580 56.081 1.00 0.00 H new ATOM 0 HA3 GLY A 4 25.971 63.154 54.433 1.00 0.00 H new ATOM 60 N ASP A 5 25.592 66.284 55.394 1.00 0.00 N ATOM 61 CA ASP A 5 25.916 67.682 54.994 1.00 0.00 C ATOM 62 C ASP A 5 26.987 68.245 55.931 1.00 0.00 C ATOM 63 O ASP A 5 27.862 68.979 55.516 1.00 0.00 O ATOM 64 CB ASP A 5 24.655 68.544 55.081 1.00 0.00 C ATOM 65 CG ASP A 5 24.145 68.559 56.523 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.226 67.528 57.168 1.00 0.00 O ATOM 67 OD2 ASP A 5 23.680 69.600 56.956 1.00 0.00 O ATOM 0 H ASP A 5 24.929 66.195 56.164 1.00 0.00 H new ATOM 0 HA ASP A 5 26.289 67.690 53.970 1.00 0.00 H new ATOM 0 HB2 ASP A 5 24.873 69.560 54.751 1.00 0.00 H new ATOM 0 HB3 ASP A 5 23.886 68.150 54.416 1.00 0.00 H new ATOM 72 N GLY A 6 26.929 67.907 57.190 1.00 0.00 N ATOM 73 CA GLY A 6 27.949 68.424 58.144 1.00 0.00 C ATOM 74 C GLY A 6 27.351 68.523 59.550 1.00 0.00 C ATOM 75 O GLY A 6 28.051 68.417 60.537 1.00 0.00 O ATOM 0 H GLY A 6 26.221 67.297 57.598 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.816 67.764 58.155 1.00 0.00 H new ATOM 0 HA3 GLY A 6 28.299 69.404 57.819 1.00 0.00 H new ATOM 79 N TYR A 7 26.065 68.730 59.655 1.00 0.00 N ATOM 80 CA TYR A 7 25.445 68.840 61.008 1.00 0.00 C ATOM 81 C TYR A 7 24.157 68.013 61.069 1.00 0.00 C ATOM 82 O TYR A 7 23.603 67.621 60.060 1.00 0.00 O ATOM 83 CB TYR A 7 25.126 70.306 61.308 1.00 0.00 C ATOM 84 CG TYR A 7 24.307 70.890 60.183 1.00 0.00 C ATOM 85 CD1 TYR A 7 22.916 70.731 60.177 1.00 0.00 C ATOM 86 CD2 TYR A 7 24.936 71.594 59.149 1.00 0.00 C ATOM 87 CE1 TYR A 7 22.154 71.274 59.137 1.00 0.00 C ATOM 88 CE2 TYR A 7 24.173 72.138 58.108 1.00 0.00 C ATOM 89 CZ TYR A 7 22.782 71.979 58.102 1.00 0.00 C ATOM 90 OH TYR A 7 22.030 72.515 57.076 1.00 0.00 O ATOM 0 H TYR A 7 25.422 68.827 58.870 1.00 0.00 H new ATOM 0 HA TYR A 7 26.146 68.459 61.750 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.579 70.384 62.247 1.00 0.00 H new ATOM 0 HB3 TYR A 7 26.050 70.872 61.429 1.00 0.00 H new ATOM 0 HD1 TYR A 7 22.431 70.189 60.975 1.00 0.00 H new ATOM 0 HD2 TYR A 7 26.009 71.717 59.154 1.00 0.00 H new ATOM 0 HE1 TYR A 7 21.081 71.150 59.132 1.00 0.00 H new ATOM 0 HE2 TYR A 7 24.658 72.680 57.310 1.00 0.00 H new ATOM 0 HH TYR A 7 22.621 72.972 56.442 1.00 0.00 H new ATOM 100 N ILE A 8 23.682 67.745 62.255 1.00 0.00 N ATOM 101 CA ILE A 8 22.437 66.940 62.401 1.00 0.00 C ATOM 102 C ILE A 8 21.291 67.842 62.872 1.00 0.00 C ATOM 103 O ILE A 8 21.409 68.550 63.852 1.00 0.00 O ATOM 104 CB ILE A 8 22.680 65.829 63.425 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.579 64.762 62.799 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.350 65.191 63.830 1.00 0.00 C ATOM 107 CD1 ILE A 8 25.026 64.975 63.250 1.00 0.00 C ATOM 0 H ILE A 8 24.105 68.050 63.132 1.00 0.00 H new ATOM 0 HA ILE A 8 22.167 66.500 61.441 1.00 0.00 H new ATOM 0 HB ILE A 8 23.158 66.251 64.309 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.239 63.769 63.093 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.516 64.812 61.712 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.532 64.401 64.559 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.702 65.949 64.270 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.867 64.767 62.950 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.663 64.212 62.802 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.364 65.962 62.934 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.083 64.902 64.336 1.00 0.00 H new ATOM 119 N SER A 9 20.183 67.822 62.180 1.00 0.00 N ATOM 120 CA SER A 9 19.031 68.679 62.589 1.00 0.00 C ATOM 121 C SER A 9 18.216 67.966 63.671 1.00 0.00 C ATOM 122 O SER A 9 18.391 66.789 63.919 1.00 0.00 O ATOM 123 CB SER A 9 18.132 68.944 61.379 1.00 0.00 C ATOM 124 OG SER A 9 18.862 69.664 60.397 1.00 0.00 O ATOM 0 H SER A 9 20.025 67.250 61.350 1.00 0.00 H new ATOM 0 HA SER A 9 19.410 69.624 62.979 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.775 68.001 60.964 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.253 69.512 61.683 1.00 0.00 H new ATOM 0 HG SER A 9 18.288 69.833 59.621 1.00 0.00 H new ATOM 130 N ALA A 10 17.323 68.669 64.313 1.00 0.00 N ATOM 131 CA ALA A 10 16.494 68.032 65.375 1.00 0.00 C ATOM 132 C ALA A 10 15.874 66.744 64.828 1.00 0.00 C ATOM 133 O ALA A 10 16.236 65.654 65.226 1.00 0.00 O ATOM 134 CB ALA A 10 15.383 68.993 65.801 1.00 0.00 C ATOM 0 H ALA A 10 17.132 69.657 64.148 1.00 0.00 H new ATOM 0 HA ALA A 10 17.120 67.799 66.236 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.777 68.527 66.578 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.825 69.911 66.188 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.755 69.227 64.942 1.00 0.00 H new ATOM 140 N ALA A 11 14.949 66.858 63.913 1.00 0.00 N ATOM 141 CA ALA A 11 14.319 65.635 63.340 1.00 0.00 C ATOM 142 C ALA A 11 15.421 64.700 62.840 1.00 0.00 C ATOM 143 O ALA A 11 15.225 63.510 62.689 1.00 0.00 O ATOM 144 CB ALA A 11 13.410 66.027 62.173 1.00 0.00 C ATOM 0 H ALA A 11 14.604 67.742 63.539 1.00 0.00 H new ATOM 0 HA ALA A 11 13.725 65.132 64.103 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.949 65.132 61.754 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.632 66.703 62.529 1.00 0.00 H new ATOM 0 HB3 ALA A 11 14.000 66.525 61.404 1.00 0.00 H new ATOM 150 N GLU A 12 16.581 65.237 62.586 1.00 0.00 N ATOM 151 CA GLU A 12 17.714 64.401 62.100 1.00 0.00 C ATOM 152 C GLU A 12 18.304 63.622 63.275 1.00 0.00 C ATOM 153 O GLU A 12 18.297 62.407 63.300 1.00 0.00 O ATOM 154 CB GLU A 12 18.787 65.320 61.516 1.00 0.00 C ATOM 155 CG GLU A 12 19.454 64.651 60.316 1.00 0.00 C ATOM 156 CD GLU A 12 20.161 65.718 59.478 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.650 66.673 60.062 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.203 65.565 58.266 1.00 0.00 O ATOM 0 H GLU A 12 16.795 66.228 62.695 1.00 0.00 H new ATOM 0 HA GLU A 12 17.364 63.704 61.338 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.340 66.267 61.213 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.534 65.549 62.276 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.170 63.902 60.653 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.709 64.131 59.713 1.00 0.00 H new ATOM 165 N ALA A 13 18.809 64.323 64.252 1.00 0.00 N ATOM 166 CA ALA A 13 19.401 63.650 65.439 1.00 0.00 C ATOM 167 C ALA A 13 18.470 62.538 65.892 1.00 0.00 C ATOM 168 O ALA A 13 18.899 61.474 66.294 1.00 0.00 O ATOM 169 CB ALA A 13 19.555 64.666 66.567 1.00 0.00 C ATOM 0 H ALA A 13 18.836 65.342 64.278 1.00 0.00 H new ATOM 0 HA ALA A 13 20.376 63.236 65.182 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.989 64.178 67.440 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.209 65.475 66.241 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.577 65.072 66.827 1.00 0.00 H new ATOM 175 N ALA A 14 17.195 62.776 65.821 1.00 0.00 N ATOM 176 CA ALA A 14 16.228 61.725 66.239 1.00 0.00 C ATOM 177 C ALA A 14 16.665 60.411 65.604 1.00 0.00 C ATOM 178 O ALA A 14 16.592 59.355 66.203 1.00 0.00 O ATOM 179 CB ALA A 14 14.822 62.090 65.756 1.00 0.00 C ATOM 0 H ALA A 14 16.779 63.648 65.493 1.00 0.00 H new ATOM 0 HA ALA A 14 16.208 61.637 67.325 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.119 61.317 66.065 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.525 63.045 66.189 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.820 62.169 64.669 1.00 0.00 H new ATOM 185 N ALA A 15 17.128 60.480 64.390 1.00 0.00 N ATOM 186 CA ALA A 15 17.588 59.250 63.689 1.00 0.00 C ATOM 187 C ALA A 15 19.092 59.073 63.913 1.00 0.00 C ATOM 188 O ALA A 15 19.612 57.977 63.863 1.00 0.00 O ATOM 189 CB ALA A 15 17.314 59.390 62.190 1.00 0.00 C ATOM 0 H ALA A 15 17.209 61.341 63.849 1.00 0.00 H new ATOM 0 HA ALA A 15 17.054 58.384 64.080 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.650 58.491 61.673 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.245 59.525 62.027 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.852 60.254 61.801 1.00 0.00 H new ATOM 195 N GLN A 16 19.796 60.149 64.153 1.00 0.00 N ATOM 196 CA GLN A 16 21.267 60.043 64.369 1.00 0.00 C ATOM 197 C GLN A 16 21.551 59.837 65.858 1.00 0.00 C ATOM 198 O GLN A 16 20.685 59.422 66.602 1.00 0.00 O ATOM 199 CB GLN A 16 21.964 61.326 63.890 1.00 0.00 C ATOM 200 CG GLN A 16 21.200 61.949 62.713 1.00 0.00 C ATOM 201 CD GLN A 16 20.679 60.854 61.774 1.00 0.00 C ATOM 202 OE1 GLN A 16 19.448 60.911 61.346 1.00 0.00 O flip ATOM 203 NE2 GLN A 16 21.399 59.938 61.429 1.00 0.00 N flip ATOM 0 H GLN A 16 19.416 61.094 64.208 1.00 0.00 H new ATOM 0 HA GLN A 16 21.649 59.195 63.801 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.025 62.041 64.710 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.987 61.100 63.588 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.366 62.544 63.086 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.854 62.626 62.164 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.362 59.892 61.763 1.00 0.00 H new ATOM 0 HE22 GLN A 16 21.041 59.215 60.805 1.00 0.00 H new HETATM 212 N NH2 A 17 22.748 60.079 66.321 1.00 0.00 N TER 215 NH2 A 17 HETATM 216 LA LA A 18 22.215 66.855 58.222 1.00 0.00 LA