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= -10.1! C(o=-10!,f=-8.6!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 24.815 61.061 61.734 1.00 0.00 C HETATM 2 O ACE A 0 23.627 60.858 61.594 1.00 0.00 O HETATM 3 CH3 ACE A 0 25.663 60.194 62.667 1.00 0.00 C HETATM 0 H1 ACE A 0 26.454 59.710 62.095 1.00 0.00 H new HETATM 0 H2 ACE A 0 26.106 60.819 63.442 1.00 0.00 H new HETATM 0 H3 ACE A 0 25.033 59.434 63.130 1.00 0.00 H new ATOM 7 N ASP A 1 25.417 62.021 61.089 1.00 0.00 N ATOM 8 CA ASP A 1 24.642 62.892 60.162 1.00 0.00 C ATOM 9 C ASP A 1 23.898 62.019 59.152 1.00 0.00 C ATOM 10 O ASP A 1 24.451 61.099 58.584 1.00 0.00 O ATOM 11 CB ASP A 1 25.593 63.834 59.423 1.00 0.00 C ATOM 12 CG ASP A 1 24.829 65.083 58.981 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.667 64.949 58.636 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.418 66.151 58.997 1.00 0.00 O ATOM 0 H ASP A 1 26.410 62.240 61.163 1.00 0.00 H new ATOM 0 HA ASP A 1 23.925 63.482 60.733 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.423 64.113 60.072 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.021 63.330 58.556 1.00 0.00 H new ATOM 19 N LYS A 2 22.642 62.297 58.928 1.00 0.00 N ATOM 20 CA LYS A 2 21.862 61.477 57.959 1.00 0.00 C ATOM 21 C LYS A 2 22.340 61.766 56.535 1.00 0.00 C ATOM 22 O LYS A 2 22.344 60.899 55.684 1.00 0.00 O ATOM 23 CB LYS A 2 20.377 61.822 58.077 1.00 0.00 C ATOM 24 CG LYS A 2 19.548 60.539 57.992 1.00 0.00 C ATOM 25 CD LYS A 2 19.170 60.271 56.534 1.00 0.00 C ATOM 26 CE LYS A 2 18.115 61.284 56.086 1.00 0.00 C ATOM 27 NZ LYS A 2 17.965 61.225 54.605 1.00 0.00 N ATOM 0 H LYS A 2 22.124 63.055 59.373 1.00 0.00 H new ATOM 0 HA LYS A 2 22.010 60.420 58.182 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.185 62.330 59.022 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.088 62.508 57.281 1.00 0.00 H new ATOM 0 HG2 LYS A 2 20.116 59.699 58.392 1.00 0.00 H new ATOM 0 HG3 LYS A 2 18.649 60.634 58.600 1.00 0.00 H new ATOM 0 HD2 LYS A 2 20.053 60.344 55.899 1.00 0.00 H new ATOM 0 HD3 LYS A 2 18.784 59.257 56.428 1.00 0.00 H new ATOM 0 HE2 LYS A 2 17.161 61.068 56.567 1.00 0.00 H new ATOM 0 HE3 LYS A 2 18.407 62.288 56.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 17.248 61.914 54.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 18.875 61.451 54.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 17.668 60.269 54.324 1.00 0.00 H new ATOM 41 N ASP A 3 22.740 62.978 56.266 1.00 0.00 N ATOM 42 CA ASP A 3 23.212 63.318 54.895 1.00 0.00 C ATOM 43 C ASP A 3 24.741 63.293 54.859 1.00 0.00 C ATOM 44 O ASP A 3 25.348 63.362 53.808 1.00 0.00 O ATOM 45 CB ASP A 3 22.717 64.716 54.518 1.00 0.00 C ATOM 46 CG ASP A 3 21.502 64.595 53.596 1.00 0.00 C ATOM 47 OD1 ASP A 3 21.057 63.481 53.379 1.00 0.00 O ATOM 48 OD2 ASP A 3 21.037 65.620 53.124 1.00 0.00 O ATOM 0 H ASP A 3 22.760 63.747 56.936 1.00 0.00 H new ATOM 0 HA ASP A 3 22.820 62.589 54.186 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.451 65.274 55.416 1.00 0.00 H new ATOM 0 HB3 ASP A 3 23.511 65.273 54.020 1.00 0.00 H new ATOM 53 N GLY A 4 25.369 63.195 55.998 1.00 0.00 N ATOM 54 CA GLY A 4 26.858 63.168 56.025 1.00 0.00 C ATOM 55 C GLY A 4 27.396 64.557 55.685 1.00 0.00 C ATOM 56 O GLY A 4 28.423 64.699 55.051 1.00 0.00 O ATOM 0 H GLY A 4 24.916 63.133 56.910 1.00 0.00 H new ATOM 0 HA2 GLY A 4 27.210 62.861 57.010 1.00 0.00 H new ATOM 0 HA3 GLY A 4 27.233 62.436 55.310 1.00 0.00 H new ATOM 60 N ASP A 5 26.712 65.586 56.107 1.00 0.00 N ATOM 61 CA ASP A 5 27.186 66.966 55.814 1.00 0.00 C ATOM 62 C ASP A 5 28.017 67.471 56.993 1.00 0.00 C ATOM 63 O ASP A 5 28.866 68.328 56.847 1.00 0.00 O ATOM 64 CB ASP A 5 25.982 67.888 55.600 1.00 0.00 C ATOM 65 CG ASP A 5 25.276 68.127 56.936 1.00 0.00 C ATOM 66 OD1 ASP A 5 25.792 68.901 57.726 1.00 0.00 O ATOM 67 OD2 ASP A 5 24.231 67.532 57.148 1.00 0.00 O ATOM 0 H ASP A 5 25.845 65.529 56.642 1.00 0.00 H new ATOM 0 HA ASP A 5 27.797 66.960 54.911 1.00 0.00 H new ATOM 0 HB2 ASP A 5 26.309 68.837 55.175 1.00 0.00 H new ATOM 0 HB3 ASP A 5 25.290 67.440 54.886 1.00 0.00 H new ATOM 72 N GLY A 6 27.782 66.941 58.162 1.00 0.00 N ATOM 73 CA GLY A 6 28.562 67.385 59.351 1.00 0.00 C ATOM 74 C GLY A 6 27.628 68.046 60.367 1.00 0.00 C ATOM 75 O GLY A 6 28.045 68.439 61.439 1.00 0.00 O ATOM 0 H GLY A 6 27.084 66.220 58.345 1.00 0.00 H new ATOM 0 HA2 GLY A 6 29.065 66.532 59.807 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.338 68.087 59.047 1.00 0.00 H new ATOM 79 N TYR A 7 26.369 68.177 60.045 1.00 0.00 N ATOM 80 CA TYR A 7 25.426 68.819 61.004 1.00 0.00 C ATOM 81 C TYR A 7 24.133 68.003 61.093 1.00 0.00 C ATOM 82 O TYR A 7 23.560 67.611 60.094 1.00 0.00 O ATOM 83 CB TYR A 7 25.100 70.237 60.531 1.00 0.00 C ATOM 84 CG TYR A 7 26.378 71.026 60.382 1.00 0.00 C ATOM 85 CD1 TYR A 7 27.068 71.464 61.519 1.00 0.00 C ATOM 86 CD2 TYR A 7 26.873 71.322 59.106 1.00 0.00 C ATOM 87 CE1 TYR A 7 28.252 72.197 61.380 1.00 0.00 C ATOM 88 CE2 TYR A 7 28.058 72.055 58.967 1.00 0.00 C ATOM 89 CZ TYR A 7 28.748 72.493 60.104 1.00 0.00 C ATOM 90 OH TYR A 7 29.915 73.215 59.967 1.00 0.00 O ATOM 0 H TYR A 7 25.955 67.869 59.165 1.00 0.00 H new ATOM 0 HA TYR A 7 25.893 68.859 61.988 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.570 70.201 59.579 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.439 70.727 61.246 1.00 0.00 H new ATOM 0 HD1 TYR A 7 26.686 71.236 62.503 1.00 0.00 H new ATOM 0 HD2 TYR A 7 26.341 70.985 58.229 1.00 0.00 H new ATOM 0 HE1 TYR A 7 28.784 72.535 62.257 1.00 0.00 H new ATOM 0 HE2 TYR A 7 28.440 72.283 57.983 1.00 0.00 H new ATOM 0 HH TYR A 7 30.118 73.331 59.015 1.00 0.00 H new ATOM 100 N ILE A 8 23.670 67.758 62.290 1.00 0.00 N ATOM 101 CA ILE A 8 22.412 66.980 62.476 1.00 0.00 C ATOM 102 C ILE A 8 21.296 67.940 62.900 1.00 0.00 C ATOM 103 O ILE A 8 21.448 68.701 63.836 1.00 0.00 O ATOM 104 CB ILE A 8 22.626 65.934 63.573 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.517 64.814 63.039 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.280 65.343 64.002 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.893 64.892 63.704 1.00 0.00 C ATOM 0 H ILE A 8 24.115 68.067 63.154 1.00 0.00 H new ATOM 0 HA ILE A 8 22.139 66.482 61.546 1.00 0.00 H new ATOM 0 HB ILE A 8 23.101 66.410 64.431 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.060 63.845 63.239 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.619 64.901 61.957 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.441 64.600 64.783 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.639 66.137 64.384 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.800 64.871 63.145 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.528 64.092 63.322 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.351 65.856 63.481 1.00 0.00 H new ATOM 0 HD13 ILE A 8 24.782 64.783 64.783 1.00 0.00 H new ATOM 119 N SER A 9 20.178 67.916 62.227 1.00 0.00 N ATOM 120 CA SER A 9 19.065 68.835 62.610 1.00 0.00 C ATOM 121 C SER A 9 18.280 68.230 63.775 1.00 0.00 C ATOM 122 O SER A 9 18.675 67.236 64.352 1.00 0.00 O ATOM 123 CB SER A 9 18.129 69.040 61.418 1.00 0.00 C ATOM 124 OG SER A 9 18.844 69.667 60.364 1.00 0.00 O ATOM 0 H SER A 9 19.986 67.305 61.433 1.00 0.00 H new ATOM 0 HA SER A 9 19.482 69.796 62.911 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.731 68.082 61.084 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.277 69.654 61.711 1.00 0.00 H new ATOM 0 HG SER A 9 18.248 69.799 59.597 1.00 0.00 H new ATOM 130 N ALA A 10 17.172 68.823 64.127 1.00 0.00 N ATOM 131 CA ALA A 10 16.364 68.282 65.256 1.00 0.00 C ATOM 132 C ALA A 10 15.827 66.900 64.881 1.00 0.00 C ATOM 133 O ALA A 10 16.294 65.889 65.367 1.00 0.00 O ATOM 134 CB ALA A 10 15.192 69.223 65.544 1.00 0.00 C ATOM 0 H ALA A 10 16.792 69.658 63.682 1.00 0.00 H new ATOM 0 HA ALA A 10 16.991 68.201 66.144 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.602 68.826 66.370 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.574 70.208 65.811 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.565 69.305 64.656 1.00 0.00 H new ATOM 140 N ALA A 11 14.848 66.846 64.020 1.00 0.00 N ATOM 141 CA ALA A 11 14.284 65.528 63.615 1.00 0.00 C ATOM 142 C ALA A 11 15.396 64.657 63.026 1.00 0.00 C ATOM 143 O ALA A 11 15.264 63.455 62.917 1.00 0.00 O ATOM 144 CB ALA A 11 13.193 65.742 62.565 1.00 0.00 C ATOM 0 H ALA A 11 14.415 67.658 63.580 1.00 0.00 H new ATOM 0 HA ALA A 11 13.857 65.032 64.486 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.780 64.778 62.268 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.401 66.363 62.984 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.619 66.238 61.693 1.00 0.00 H new ATOM 150 N GLU A 12 16.491 65.256 62.646 1.00 0.00 N ATOM 151 CA GLU A 12 17.612 64.464 62.066 1.00 0.00 C ATOM 152 C GLU A 12 18.293 63.666 63.178 1.00 0.00 C ATOM 153 O GLU A 12 18.391 62.457 63.118 1.00 0.00 O ATOM 154 CB GLU A 12 18.624 65.416 61.429 1.00 0.00 C ATOM 155 CG GLU A 12 19.362 64.705 60.295 1.00 0.00 C ATOM 156 CD GLU A 12 20.143 65.735 59.477 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.666 66.664 60.074 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.204 65.580 58.266 1.00 0.00 O ATOM 0 H GLU A 12 16.658 66.260 62.712 1.00 0.00 H new ATOM 0 HA GLU A 12 17.228 63.780 61.309 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.114 66.300 61.045 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.336 65.759 62.179 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.041 63.955 60.701 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.652 64.179 59.657 1.00 0.00 H new ATOM 165 N ALA A 13 18.756 64.335 64.197 1.00 0.00 N ATOM 166 CA ALA A 13 19.422 63.618 65.318 1.00 0.00 C ATOM 167 C ALA A 13 18.536 62.458 65.747 1.00 0.00 C ATOM 168 O ALA A 13 19.003 61.377 66.047 1.00 0.00 O ATOM 169 CB ALA A 13 19.607 64.574 66.493 1.00 0.00 C ATOM 0 H ALA A 13 18.702 65.348 64.301 1.00 0.00 H new ATOM 0 HA ALA A 13 20.396 63.247 64.998 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.095 64.050 67.315 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.225 65.417 66.183 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.634 64.939 66.822 1.00 0.00 H new ATOM 175 N ALA A 14 17.254 62.674 65.767 1.00 0.00 N ATOM 176 CA ALA A 14 16.325 61.582 66.163 1.00 0.00 C ATOM 177 C ALA A 14 16.670 60.342 65.340 1.00 0.00 C ATOM 178 O ALA A 14 16.611 59.226 65.816 1.00 0.00 O ATOM 179 CB ALA A 14 14.881 62.005 65.883 1.00 0.00 C ATOM 0 H ALA A 14 16.808 63.559 65.526 1.00 0.00 H new ATOM 0 HA ALA A 14 16.425 61.368 67.227 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.204 61.202 66.174 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.647 62.903 66.455 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.762 62.212 64.819 1.00 0.00 H new ATOM 185 N ALA A 15 17.041 60.541 64.105 1.00 0.00 N ATOM 186 CA ALA A 15 17.407 59.388 63.235 1.00 0.00 C ATOM 187 C ALA A 15 18.913 59.142 63.338 1.00 0.00 C ATOM 188 O ALA A 15 19.388 58.041 63.142 1.00 0.00 O ATOM 189 CB ALA A 15 17.044 59.708 61.783 1.00 0.00 C ATOM 0 H ALA A 15 17.107 61.456 63.660 1.00 0.00 H new ATOM 0 HA ALA A 15 16.864 58.499 63.557 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.312 58.865 61.147 1.00 0.00 H new ATOM 0 HB2 ALA A 15 15.972 59.893 61.708 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.589 60.595 61.459 1.00 0.00 H new ATOM 195 N GLN A 16 19.669 60.164 63.642 1.00 0.00 N ATOM 196 CA GLN A 16 21.145 59.993 63.756 1.00 0.00 C ATOM 197 C GLN A 16 21.483 59.338 65.096 1.00 0.00 C ATOM 198 O GLN A 16 22.561 59.526 65.622 1.00 0.00 O ATOM 199 CB GLN A 16 21.833 61.364 63.670 1.00 0.00 C ATOM 200 CG GLN A 16 21.251 62.200 62.515 1.00 0.00 C ATOM 201 CD GLN A 16 20.719 61.293 61.397 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.478 60.613 60.736 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.437 61.256 61.159 1.00 0.00 N ATOM 0 H GLN A 16 19.327 61.109 63.816 1.00 0.00 H new ATOM 0 HA GLN A 16 21.497 59.359 62.942 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.706 61.899 64.611 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.904 61.229 63.522 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.447 62.834 62.889 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.020 62.862 62.117 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.799 61.827 61.713 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.073 60.656 60.418 1.00 0.00 H new HETATM 212 N NH2 A 17 20.587 58.600 65.692 1.00 0.00 N TER 215 NH2 A 17 HETATM 216 LA LA A 18 22.226 66.842 58.223 1.00 0.00 LA