USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 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 : amide:sc= -10.5! C(o=-11!,f=-9!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 24.694 60.988 61.666 1.00 0.00 C HETATM 2 O ACE A 0 23.503 60.815 61.506 1.00 0.00 O HETATM 3 CH3 ACE A 0 25.522 60.054 62.550 1.00 0.00 C HETATM 0 H1 ACE A 0 26.309 59.592 61.954 1.00 0.00 H new HETATM 0 H2 ACE A 0 25.970 60.625 63.363 1.00 0.00 H new HETATM 0 H3 ACE A 0 24.878 59.278 62.963 1.00 0.00 H new ATOM 7 N ASP A 1 25.318 61.973 61.081 1.00 0.00 N ATOM 8 CA ASP A 1 24.568 62.911 60.202 1.00 0.00 C ATOM 9 C ASP A 1 23.814 62.114 59.136 1.00 0.00 C ATOM 10 O ASP A 1 24.349 61.208 58.530 1.00 0.00 O ATOM 11 CB ASP A 1 25.550 63.872 59.528 1.00 0.00 C ATOM 12 CG ASP A 1 24.797 65.104 59.030 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.655 64.953 58.633 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.376 66.178 59.054 1.00 0.00 O ATOM 0 H ASP A 1 26.315 62.168 61.174 1.00 0.00 H new ATOM 0 HA ASP A 1 23.856 63.482 60.798 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.327 64.168 60.233 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.047 63.375 58.695 1.00 0.00 H new ATOM 19 N LYS A 2 22.570 62.442 58.907 1.00 0.00 N ATOM 20 CA LYS A 2 21.778 61.700 57.885 1.00 0.00 C ATOM 21 C LYS A 2 22.307 62.024 56.485 1.00 0.00 C ATOM 22 O LYS A 2 22.429 61.157 55.643 1.00 0.00 O ATOM 23 CB LYS A 2 20.307 62.111 57.981 1.00 0.00 C ATOM 24 CG LYS A 2 19.551 61.591 56.757 1.00 0.00 C ATOM 25 CD LYS A 2 18.091 62.040 56.829 1.00 0.00 C ATOM 26 CE LYS A 2 17.670 62.627 55.480 1.00 0.00 C ATOM 27 NZ LYS A 2 17.337 64.070 55.649 1.00 0.00 N ATOM 0 H LYS A 2 22.069 63.192 59.384 1.00 0.00 H new ATOM 0 HA LYS A 2 21.870 60.629 58.067 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.865 61.709 58.893 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.225 63.196 58.039 1.00 0.00 H new ATOM 0 HG2 LYS A 2 20.013 61.967 55.844 1.00 0.00 H new ATOM 0 HG3 LYS A 2 19.606 60.503 56.718 1.00 0.00 H new ATOM 0 HD2 LYS A 2 17.452 61.195 57.085 1.00 0.00 H new ATOM 0 HD3 LYS A 2 17.967 62.784 57.616 1.00 0.00 H new ATOM 0 HE2 LYS A 2 18.474 62.511 54.754 1.00 0.00 H new ATOM 0 HE3 LYS A 2 16.808 62.087 55.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 17.051 64.470 54.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 16.556 64.169 56.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 18.171 64.580 56.004 1.00 0.00 H new ATOM 41 N ASP A 3 22.622 63.264 56.229 1.00 0.00 N ATOM 42 CA ASP A 3 23.141 63.637 54.883 1.00 0.00 C ATOM 43 C ASP A 3 24.671 63.629 54.904 1.00 0.00 C ATOM 44 O ASP A 3 25.316 63.862 53.900 1.00 0.00 O ATOM 45 CB ASP A 3 22.644 65.036 54.511 1.00 0.00 C ATOM 46 CG ASP A 3 21.133 64.999 54.276 1.00 0.00 C ATOM 47 OD1 ASP A 3 20.589 63.909 54.212 1.00 0.00 O ATOM 48 OD2 ASP A 3 20.545 66.062 54.164 1.00 0.00 O ATOM 0 H ASP A 3 22.543 64.034 56.893 1.00 0.00 H new ATOM 0 HA ASP A 3 22.784 62.917 54.146 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.881 65.741 55.308 1.00 0.00 H new ATOM 0 HB3 ASP A 3 23.153 65.387 53.613 1.00 0.00 H new ATOM 53 N GLY A 4 25.259 63.362 56.038 1.00 0.00 N ATOM 54 CA GLY A 4 26.747 63.340 56.117 1.00 0.00 C ATOM 55 C GLY A 4 27.295 64.726 55.775 1.00 0.00 C ATOM 56 O GLY A 4 28.305 64.858 55.112 1.00 0.00 O ATOM 0 H GLY A 4 24.774 63.158 56.912 1.00 0.00 H new ATOM 0 HA2 GLY A 4 27.065 63.048 57.118 1.00 0.00 H new ATOM 0 HA3 GLY A 4 27.148 62.598 55.426 1.00 0.00 H new ATOM 60 N ASP A 5 26.637 65.761 56.221 1.00 0.00 N ATOM 61 CA ASP A 5 27.122 67.137 55.920 1.00 0.00 C ATOM 62 C ASP A 5 27.899 67.678 57.122 1.00 0.00 C ATOM 63 O ASP A 5 28.561 68.694 57.040 1.00 0.00 O ATOM 64 CB ASP A 5 25.928 68.047 55.635 1.00 0.00 C ATOM 65 CG ASP A 5 25.149 68.276 56.929 1.00 0.00 C ATOM 66 OD1 ASP A 5 25.508 69.184 57.660 1.00 0.00 O ATOM 67 OD2 ASP A 5 24.210 67.538 57.169 1.00 0.00 O ATOM 0 H ASP A 5 25.785 65.713 56.780 1.00 0.00 H new ATOM 0 HA ASP A 5 27.775 67.109 55.047 1.00 0.00 H new ATOM 0 HB2 ASP A 5 26.270 68.999 55.229 1.00 0.00 H new ATOM 0 HB3 ASP A 5 25.282 67.594 54.883 1.00 0.00 H new ATOM 72 N GLY A 6 27.826 67.006 58.240 1.00 0.00 N ATOM 73 CA GLY A 6 28.563 67.479 59.446 1.00 0.00 C ATOM 74 C GLY A 6 27.598 68.189 60.399 1.00 0.00 C ATOM 75 O GLY A 6 27.998 68.723 61.414 1.00 0.00 O ATOM 0 H GLY A 6 27.287 66.150 58.369 1.00 0.00 H new ATOM 0 HA2 GLY A 6 29.032 66.635 59.951 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.363 68.158 59.151 1.00 0.00 H new ATOM 79 N TYR A 7 26.330 68.200 60.086 1.00 0.00 N ATOM 80 CA TYR A 7 25.355 68.879 60.986 1.00 0.00 C ATOM 81 C TYR A 7 24.083 68.036 61.106 1.00 0.00 C ATOM 82 O TYR A 7 23.526 67.590 60.119 1.00 0.00 O ATOM 83 CB TYR A 7 24.992 70.254 60.413 1.00 0.00 C ATOM 84 CG TYR A 7 26.141 71.219 60.604 1.00 0.00 C ATOM 85 CD1 TYR A 7 26.880 71.213 61.795 1.00 0.00 C ATOM 86 CD2 TYR A 7 26.463 72.126 59.587 1.00 0.00 C ATOM 87 CE1 TYR A 7 27.938 72.114 61.967 1.00 0.00 C ATOM 88 CE2 TYR A 7 27.522 73.026 59.760 1.00 0.00 C ATOM 89 CZ TYR A 7 28.259 73.020 60.950 1.00 0.00 C ATOM 90 OH TYR A 7 29.301 73.908 61.121 1.00 0.00 O ATOM 0 H TYR A 7 25.930 67.771 59.252 1.00 0.00 H new ATOM 0 HA TYR A 7 25.808 68.999 61.970 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.756 70.163 59.353 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.099 70.638 60.907 1.00 0.00 H new ATOM 0 HD1 TYR A 7 26.633 70.513 62.580 1.00 0.00 H new ATOM 0 HD2 TYR A 7 25.894 72.132 58.669 1.00 0.00 H new ATOM 0 HE1 TYR A 7 28.507 72.110 62.885 1.00 0.00 H new ATOM 0 HE2 TYR A 7 27.770 73.725 58.975 1.00 0.00 H new ATOM 0 HH TYR A 7 29.391 74.465 60.320 1.00 0.00 H new ATOM 100 N ILE A 8 23.616 67.827 62.311 1.00 0.00 N ATOM 101 CA ILE A 8 22.373 67.029 62.518 1.00 0.00 C ATOM 102 C ILE A 8 21.261 67.964 63.003 1.00 0.00 C ATOM 103 O ILE A 8 21.389 68.618 64.020 1.00 0.00 O ATOM 104 CB ILE A 8 22.625 65.945 63.569 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.467 64.830 62.949 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.290 65.364 64.040 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.892 64.894 63.503 1.00 0.00 C ATOM 0 H ILE A 8 24.047 68.179 63.166 1.00 0.00 H new ATOM 0 HA ILE A 8 22.078 66.555 61.582 1.00 0.00 H new ATOM 0 HB ILE A 8 23.152 66.379 64.419 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.023 63.859 63.171 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.483 64.933 61.864 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.473 64.593 64.788 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.682 66.156 64.477 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.763 64.929 63.191 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.491 64.098 63.060 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.334 65.860 63.259 1.00 0.00 H new ATOM 0 HD13 ILE A 8 24.867 64.770 64.586 1.00 0.00 H new ATOM 119 N SER A 9 20.175 68.041 62.285 1.00 0.00 N ATOM 120 CA SER A 9 19.065 68.946 62.710 1.00 0.00 C ATOM 121 C SER A 9 18.299 68.317 63.876 1.00 0.00 C ATOM 122 O SER A 9 18.500 67.169 64.218 1.00 0.00 O ATOM 123 CB SER A 9 18.107 69.177 61.540 1.00 0.00 C ATOM 124 OG SER A 9 18.839 69.642 60.413 1.00 0.00 O ATOM 0 H SER A 9 20.006 67.519 61.425 1.00 0.00 H new ATOM 0 HA SER A 9 19.488 69.900 63.027 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.588 68.251 61.293 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.345 69.905 61.818 1.00 0.00 H new ATOM 0 HG SER A 9 18.226 69.789 59.663 1.00 0.00 H new ATOM 130 N ALA A 10 17.417 69.063 64.487 1.00 0.00 N ATOM 131 CA ALA A 10 16.634 68.513 65.628 1.00 0.00 C ATOM 132 C ALA A 10 15.882 67.262 65.171 1.00 0.00 C ATOM 133 O ALA A 10 16.035 66.194 65.730 1.00 0.00 O ATOM 134 CB ALA A 10 15.632 69.562 66.114 1.00 0.00 C ATOM 0 H ALA A 10 17.206 70.031 64.243 1.00 0.00 H new ATOM 0 HA ALA A 10 17.311 68.255 66.443 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.059 69.159 66.949 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.168 70.454 66.439 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.954 69.822 65.301 1.00 0.00 H new ATOM 140 N ALA A 11 15.072 67.384 64.154 1.00 0.00 N ATOM 141 CA ALA A 11 14.317 66.199 63.659 1.00 0.00 C ATOM 142 C ALA A 11 15.294 65.220 63.005 1.00 0.00 C ATOM 143 O ALA A 11 14.967 64.079 62.747 1.00 0.00 O ATOM 144 CB ALA A 11 13.277 66.646 62.630 1.00 0.00 C ATOM 0 H ALA A 11 14.901 68.252 63.646 1.00 0.00 H new ATOM 0 HA ALA A 11 13.811 65.713 64.493 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.726 65.778 62.269 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.585 67.348 63.094 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.779 67.131 61.793 1.00 0.00 H new ATOM 150 N GLU A 12 16.493 65.659 62.740 1.00 0.00 N ATOM 151 CA GLU A 12 17.497 64.760 62.106 1.00 0.00 C ATOM 152 C GLU A 12 18.123 63.867 63.178 1.00 0.00 C ATOM 153 O GLU A 12 18.120 62.656 63.071 1.00 0.00 O ATOM 154 CB GLU A 12 18.586 65.606 61.449 1.00 0.00 C ATOM 155 CG GLU A 12 19.242 64.820 60.314 1.00 0.00 C ATOM 156 CD GLU A 12 20.106 65.771 59.484 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.663 66.689 60.067 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.194 65.571 58.281 1.00 0.00 O ATOM 0 H GLU A 12 16.822 66.605 62.936 1.00 0.00 H new ATOM 0 HA GLU A 12 17.012 64.140 61.352 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.157 66.530 61.062 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.336 65.888 62.189 1.00 0.00 H new ATOM 0 HG2 GLU A 12 19.853 64.013 60.719 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.480 64.359 59.686 1.00 0.00 H new ATOM 165 N ALA A 13 18.655 64.454 64.215 1.00 0.00 N ATOM 166 CA ALA A 13 19.273 63.640 65.295 1.00 0.00 C ATOM 167 C ALA A 13 18.320 62.510 65.652 1.00 0.00 C ATOM 168 O ALA A 13 18.719 61.384 65.870 1.00 0.00 O ATOM 169 CB ALA A 13 19.505 64.516 66.526 1.00 0.00 C ATOM 0 H ALA A 13 18.687 65.463 64.359 1.00 0.00 H new ATOM 0 HA ALA A 13 20.228 63.235 64.959 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.958 63.919 67.317 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.171 65.339 66.266 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.552 64.915 66.873 1.00 0.00 H new ATOM 175 N ALA A 14 17.055 62.805 65.698 1.00 0.00 N ATOM 176 CA ALA A 14 16.061 61.748 66.024 1.00 0.00 C ATOM 177 C ALA A 14 16.345 60.542 65.135 1.00 0.00 C ATOM 178 O ALA A 14 16.223 59.405 65.544 1.00 0.00 O ATOM 179 CB ALA A 14 14.648 62.269 65.756 1.00 0.00 C ATOM 0 H ALA A 14 16.665 63.731 65.524 1.00 0.00 H new ATOM 0 HA ALA A 14 16.135 61.468 67.075 1.00 0.00 H new ATOM 0 HB1 ALA A 14 13.922 61.492 65.996 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.460 63.145 66.376 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.554 62.541 64.705 1.00 0.00 H new ATOM 185 N ALA A 15 16.739 60.793 63.917 1.00 0.00 N ATOM 186 CA ALA A 15 17.053 59.676 62.984 1.00 0.00 C ATOM 187 C ALA A 15 18.542 59.345 63.089 1.00 0.00 C ATOM 188 O ALA A 15 18.963 58.235 62.832 1.00 0.00 O ATOM 189 CB ALA A 15 16.729 60.101 61.551 1.00 0.00 C ATOM 0 H ALA A 15 16.857 61.728 63.527 1.00 0.00 H new ATOM 0 HA ALA A 15 16.458 58.800 63.245 1.00 0.00 H new ATOM 0 HB1 ALA A 15 16.959 59.283 60.868 1.00 0.00 H new ATOM 0 HB2 ALA A 15 15.670 60.350 61.476 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.326 60.973 61.286 1.00 0.00 H new ATOM 195 N GLN A 16 19.345 60.306 63.465 1.00 0.00 N ATOM 196 CA GLN A 16 20.808 60.052 63.589 1.00 0.00 C ATOM 197 C GLN A 16 21.091 59.343 64.913 1.00 0.00 C ATOM 198 O GLN A 16 21.807 59.857 65.750 1.00 0.00 O ATOM 199 CB GLN A 16 21.571 61.385 63.549 1.00 0.00 C ATOM 200 CG GLN A 16 21.008 62.309 62.456 1.00 0.00 C ATOM 201 CD GLN A 16 20.427 61.489 61.297 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.133 60.738 60.654 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.160 61.605 61.005 1.00 0.00 N ATOM 0 H GLN A 16 19.049 61.256 63.691 1.00 0.00 H new ATOM 0 HA GLN A 16 21.136 59.424 62.761 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.501 61.878 64.519 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.628 61.198 63.363 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.234 62.950 62.878 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.797 62.964 62.085 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.568 62.236 61.545 1.00 0.00 H new ATOM 0 HE22 GLN A 16 18.762 61.065 60.237 1.00 0.00 H new HETATM 212 N NH2 A 17 20.534 58.188 65.153 1.00 0.00 N TER 215 NH2 A 17 HETATM 216 LA LA A 18 22.210 66.840 58.221 1.00 0.00 LA