USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 123 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 SER N :NH3+ -125:sc= -0.295 (180deg=-2.7!) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.625) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 14.419 9.906 9.732 1.00 4.22 N ATOM 2 CA SER A 1 14.085 9.651 11.128 1.00 15.44 C ATOM 3 C SER A 1 14.887 8.474 11.673 1.00 32.43 C ATOM 4 O SER A 1 15.569 7.774 10.925 1.00 32.01 O ATOM 5 CB SER A 1 12.587 9.374 11.273 1.00 20.52 C ATOM 6 OG SER A 1 12.006 10.212 12.257 1.00 75.04 O ATOM 0 H1 SER A 1 14.714 10.897 9.621 1.00 4.22 H new ATOM 0 H2 SER A 1 15.196 9.279 9.441 1.00 4.22 H new ATOM 0 H3 SER A 1 13.586 9.725 9.137 1.00 4.22 H new ATOM 0 HA SER A 1 14.341 10.540 11.705 1.00 15.44 H new ATOM 0 HB2 SER A 1 12.090 9.533 10.316 1.00 20.52 H new ATOM 0 HB3 SER A 1 12.432 8.329 11.543 1.00 20.52 H new ATOM 0 HG SER A 1 11.048 10.017 12.329 1.00 75.04 H new ATOM 12 N ALA A 2 14.800 8.261 12.982 1.00 14.43 N ATOM 13 CA ALA A 2 15.515 7.168 13.628 1.00 10.13 C ATOM 14 C ALA A 2 14.994 5.815 13.154 1.00 4.42 C ATOM 15 O ALA A 2 15.765 4.876 12.962 1.00 64.21 O ATOM 16 CB ALA A 2 15.396 7.281 15.141 1.00 65.30 C ATOM 0 H ALA A 2 14.241 8.832 13.616 1.00 14.43 H new ATOM 0 HA ALA A 2 16.567 7.240 13.351 1.00 10.13 H new ATOM 0 HB1 ALA A 2 15.935 6.458 15.611 1.00 65.30 H new ATOM 0 HB2 ALA A 2 15.823 8.229 15.470 1.00 65.30 H new ATOM 0 HB3 ALA A 2 14.345 7.237 15.428 1.00 65.30 H new ATOM 22 N ALA A 3 13.682 5.724 12.968 1.00 34.14 N ATOM 23 CA ALA A 3 13.059 4.486 12.516 1.00 54.44 C ATOM 24 C ALA A 3 13.103 4.374 10.995 1.00 34.25 C ATOM 25 O ALA A 3 12.896 3.297 10.438 1.00 33.41 O ATOM 26 CB ALA A 3 11.622 4.406 13.011 1.00 4.53 C ATOM 0 H ALA A 3 13.030 6.493 13.123 1.00 34.14 H new ATOM 0 HA ALA A 3 13.622 3.651 12.933 1.00 54.44 H new ATOM 0 HB1 ALA A 3 11.169 3.476 12.666 1.00 4.53 H new ATOM 0 HB2 ALA A 3 11.611 4.432 14.101 1.00 4.53 H new ATOM 0 HB3 ALA A 3 11.055 5.252 12.622 1.00 4.53 H new ATOM 32 N GLU A 4 13.373 5.493 10.331 1.00 13.33 N ATOM 33 CA GLU A 4 13.442 5.519 8.875 1.00 71.10 C ATOM 34 C GLU A 4 14.853 5.196 8.392 1.00 52.05 C ATOM 35 O GLU A 4 15.049 4.779 7.250 1.00 1.34 O ATOM 36 CB GLU A 4 13.010 6.888 8.346 1.00 44.23 C ATOM 37 CG GLU A 4 11.536 7.187 8.560 1.00 22.33 C ATOM 38 CD GLU A 4 10.876 7.780 7.331 1.00 41.40 C ATOM 39 OE1 GLU A 4 10.910 7.130 6.266 1.00 64.32 O ATOM 40 OE2 GLU A 4 10.325 8.896 7.435 1.00 51.32 O ATOM 0 H GLU A 4 13.547 6.393 10.778 1.00 13.33 H new ATOM 0 HA GLU A 4 12.762 4.759 8.491 1.00 71.10 H new ATOM 0 HB2 GLU A 4 13.603 7.661 8.835 1.00 44.23 H new ATOM 0 HB3 GLU A 4 13.232 6.943 7.280 1.00 44.23 H new ATOM 0 HG2 GLU A 4 11.019 6.268 8.837 1.00 22.33 H new ATOM 0 HG3 GLU A 4 11.427 7.879 9.395 1.00 22.33 H new ATOM 47 N ALA A 5 15.832 5.392 9.269 1.00 52.45 N ATOM 48 CA ALA A 5 17.224 5.121 8.933 1.00 41.23 C ATOM 49 C ALA A 5 17.603 3.686 9.282 1.00 45.13 C ATOM 50 O ALA A 5 18.496 3.102 8.666 1.00 52.40 O ATOM 51 CB ALA A 5 18.141 6.101 9.650 1.00 34.05 C ATOM 0 H ALA A 5 15.687 5.738 10.218 1.00 52.45 H new ATOM 0 HA ALA A 5 17.344 5.250 7.857 1.00 41.23 H new ATOM 0 HB1 ALA A 5 19.177 5.887 9.390 1.00 34.05 H new ATOM 0 HB2 ALA A 5 17.894 7.119 9.347 1.00 34.05 H new ATOM 0 HB3 ALA A 5 18.009 6.001 10.727 1.00 34.05 H new ATOM 57 N TYR A 6 16.921 3.123 10.273 1.00 44.32 N ATOM 58 CA TYR A 6 17.189 1.757 10.706 1.00 64.03 C ATOM 59 C TYR A 6 16.460 0.752 9.819 1.00 25.33 C ATOM 60 O TYR A 6 17.081 0.036 9.033 1.00 14.32 O ATOM 61 CB TYR A 6 16.766 1.569 12.164 1.00 42.34 C ATOM 62 CG TYR A 6 16.374 0.149 12.502 1.00 32.11 C ATOM 63 CD1 TYR A 6 17.337 -0.841 12.654 1.00 10.04 C ATOM 64 CD2 TYR A 6 15.040 -0.204 12.669 1.00 43.43 C ATOM 65 CE1 TYR A 6 16.983 -2.140 12.963 1.00 23.30 C ATOM 66 CE2 TYR A 6 14.678 -1.500 12.979 1.00 55.12 C ATOM 67 CZ TYR A 6 15.652 -2.465 13.125 1.00 44.33 C ATOM 68 OH TYR A 6 15.295 -3.757 13.432 1.00 20.52 O ATOM 0 H TYR A 6 16.178 3.592 10.792 1.00 44.32 H new ATOM 0 HA TYR A 6 18.261 1.579 10.621 1.00 64.03 H new ATOM 0 HB2 TYR A 6 17.586 1.875 12.814 1.00 42.34 H new ATOM 0 HB3 TYR A 6 15.926 2.230 12.378 1.00 42.34 H new ATOM 0 HD1 TYR A 6 18.380 -0.591 12.528 1.00 10.04 H new ATOM 0 HD2 TYR A 6 14.274 0.548 12.554 1.00 43.43 H new ATOM 0 HE1 TYR A 6 17.744 -2.897 13.077 1.00 23.30 H new ATOM 0 HE2 TYR A 6 13.637 -1.757 13.107 1.00 55.12 H new ATOM 0 HH TYR A 6 14.320 -3.817 13.513 1.00 20.52 H new ATOM 78 N ALA A 7 15.139 0.705 9.952 1.00 20.45 N ATOM 79 CA ALA A 7 14.324 -0.210 9.163 1.00 72.02 C ATOM 80 C ALA A 7 14.803 -0.263 7.716 1.00 24.42 C ATOM 81 O ALA A 7 14.842 -1.330 7.103 1.00 74.24 O ATOM 82 CB ALA A 7 12.861 0.203 9.221 1.00 74.12 C ATOM 0 H ALA A 7 14.610 1.290 10.599 1.00 20.45 H new ATOM 0 HA ALA A 7 14.426 -1.208 9.589 1.00 72.02 H new ATOM 0 HB1 ALA A 7 12.264 -0.489 8.627 1.00 74.12 H new ATOM 0 HB2 ALA A 7 12.518 0.183 10.255 1.00 74.12 H new ATOM 0 HB3 ALA A 7 12.751 1.211 8.822 1.00 74.12 H new ATOM 88 N LYS A 8 15.168 0.894 7.176 1.00 43.23 N ATOM 89 CA LYS A 8 15.646 0.980 5.801 1.00 43.31 C ATOM 90 C LYS A 8 16.624 -0.149 5.493 1.00 5.02 C ATOM 91 O LYS A 8 16.400 -0.947 4.583 1.00 53.53 O ATOM 92 CB LYS A 8 16.319 2.333 5.557 1.00 24.10 C ATOM 93 CG LYS A 8 16.954 2.457 4.183 1.00 41.42 C ATOM 94 CD LYS A 8 18.136 3.412 4.199 1.00 64.10 C ATOM 95 CE LYS A 8 18.807 3.492 2.836 1.00 32.00 C ATOM 96 NZ LYS A 8 20.196 2.956 2.869 1.00 74.43 N ATOM 0 H LYS A 8 15.142 1.786 7.670 1.00 43.23 H new ATOM 0 HA LYS A 8 14.787 0.883 5.137 1.00 43.31 H new ATOM 0 HB2 LYS A 8 15.580 3.124 5.679 1.00 24.10 H new ATOM 0 HB3 LYS A 8 17.084 2.491 6.317 1.00 24.10 H new ATOM 0 HG2 LYS A 8 17.283 1.475 3.843 1.00 41.42 H new ATOM 0 HG3 LYS A 8 16.210 2.809 3.468 1.00 41.42 H new ATOM 0 HD2 LYS A 8 17.799 4.404 4.499 1.00 64.10 H new ATOM 0 HD3 LYS A 8 18.861 3.083 4.944 1.00 64.10 H new ATOM 0 HE2 LYS A 8 18.219 2.932 2.108 1.00 32.00 H new ATOM 0 HE3 LYS A 8 18.826 4.529 2.501 1.00 32.00 H new ATOM 0 HZ1 LYS A 8 20.478 2.664 1.912 1.00 74.43 H new ATOM 0 HZ2 LYS A 8 20.845 3.693 3.211 1.00 74.43 H new ATOM 0 HZ3 LYS A 8 20.237 2.136 3.507 1.00 74.43 H new ATOM 110 N ARG A 9 17.709 -0.211 6.259 1.00 61.33 N ATOM 111 CA ARG A 9 18.721 -1.243 6.067 1.00 31.45 C ATOM 112 C ARG A 9 18.109 -2.635 6.198 1.00 23.23 C ATOM 113 O ARG A 9 18.123 -3.421 5.251 1.00 71.34 O ATOM 114 CB ARG A 9 19.851 -1.074 7.084 1.00 4.21 C ATOM 115 CG ARG A 9 20.022 0.355 7.573 1.00 52.43 C ATOM 116 CD ARG A 9 21.484 0.688 7.824 1.00 63.41 C ATOM 117 NE ARG A 9 21.695 2.120 8.019 1.00 73.44 N ATOM 118 CZ ARG A 9 21.726 3.000 7.024 1.00 34.22 C ATOM 119 NH1 ARG A 9 21.560 2.596 5.772 1.00 0.41 N ATOM 120 NH2 ARG A 9 21.922 4.287 7.281 1.00 32.44 N ATOM 0 H ARG A 9 17.909 0.441 7.018 1.00 61.33 H new ATOM 0 HA ARG A 9 19.127 -1.136 5.061 1.00 31.45 H new ATOM 0 HB2 ARG A 9 19.658 -1.721 7.940 1.00 4.21 H new ATOM 0 HB3 ARG A 9 20.786 -1.410 6.635 1.00 4.21 H new ATOM 0 HG2 ARG A 9 19.612 1.045 6.835 1.00 52.43 H new ATOM 0 HG3 ARG A 9 19.453 0.497 8.492 1.00 52.43 H new ATOM 0 HD2 ARG A 9 21.833 0.147 8.704 1.00 63.41 H new ATOM 0 HD3 ARG A 9 22.084 0.345 6.981 1.00 63.41 H new ATOM 0 HE ARG A 9 21.826 2.463 8.971 1.00 73.44 H new ATOM 0 HH11 ARG A 9 21.408 1.608 5.571 1.00 0.41 H new ATOM 0 HH12 ARG A 9 21.584 3.274 5.010 1.00 0.41 H new ATOM 0 HH21 ARG A 9 22.049 4.601 8.243 1.00 32.44 H new ATOM 0 HH22 ARG A 9 21.946 4.962 6.517 1.00 32.44 H new ATOM 134 N ILE A 10 17.575 -2.932 7.378 1.00 74.32 N ATOM 135 CA ILE A 10 16.958 -4.228 7.632 1.00 61.42 C ATOM 136 C ILE A 10 16.259 -4.758 6.385 1.00 75.23 C ATOM 137 O ILE A 10 16.714 -5.719 5.766 1.00 65.21 O ATOM 138 CB ILE A 10 15.939 -4.151 8.784 1.00 24.14 C ATOM 139 CG1 ILE A 10 16.402 -3.141 9.836 1.00 25.24 C ATOM 140 CG2 ILE A 10 15.743 -5.524 9.410 1.00 12.34 C ATOM 141 CD1 ILE A 10 17.850 -3.311 10.241 1.00 31.35 C ATOM 0 H ILE A 10 17.557 -2.293 8.173 1.00 74.32 H new ATOM 0 HA ILE A 10 17.761 -4.909 7.913 1.00 61.42 H new ATOM 0 HB ILE A 10 14.983 -3.816 8.382 1.00 24.14 H new ATOM 0 HG12 ILE A 10 16.258 -2.133 9.448 1.00 25.24 H new ATOM 0 HG13 ILE A 10 15.772 -3.235 10.721 1.00 25.24 H new ATOM 0 HG21 ILE A 10 15.020 -5.453 10.223 1.00 12.34 H new ATOM 0 HG22 ILE A 10 15.374 -6.219 8.655 1.00 12.34 H new ATOM 0 HG23 ILE A 10 16.694 -5.885 9.801 1.00 12.34 H new ATOM 0 HD11 ILE A 10 18.109 -2.562 10.989 1.00 31.35 H new ATOM 0 HD12 ILE A 10 17.996 -4.307 10.659 1.00 31.35 H new ATOM 0 HD13 ILE A 10 18.489 -3.187 9.367 1.00 31.35 H new ATOM 153 N ALA A 11 15.149 -4.123 6.020 1.00 22.55 N ATOM 154 CA ALA A 11 14.388 -4.528 4.845 1.00 65.12 C ATOM 155 C ALA A 11 15.313 -5.013 3.733 1.00 53.10 C ATOM 156 O ALA A 11 15.076 -6.059 3.129 1.00 2.33 O ATOM 157 CB ALA A 11 13.526 -3.376 4.352 1.00 51.31 C ATOM 0 H ALA A 11 14.757 -3.326 6.522 1.00 22.55 H new ATOM 0 HA ALA A 11 13.739 -5.356 5.130 1.00 65.12 H new ATOM 0 HB1 ALA A 11 12.963 -3.693 3.474 1.00 51.31 H new ATOM 0 HB2 ALA A 11 12.833 -3.077 5.139 1.00 51.31 H new ATOM 0 HB3 ALA A 11 14.163 -2.531 4.089 1.00 51.31 H new ATOM 163 N GLU A 12 16.365 -4.245 3.468 1.00 62.33 N ATOM 164 CA GLU A 12 17.324 -4.597 2.427 1.00 74.33 C ATOM 165 C GLU A 12 18.018 -5.917 2.750 1.00 2.13 C ATOM 166 O GLU A 12 17.888 -6.896 2.016 1.00 51.53 O ATOM 167 CB GLU A 12 18.364 -3.487 2.264 1.00 70.23 C ATOM 168 CG GLU A 12 18.137 -2.615 1.041 1.00 53.32 C ATOM 169 CD GLU A 12 19.428 -2.063 0.470 1.00 43.52 C ATOM 170 OE1 GLU A 12 20.224 -1.493 1.246 1.00 14.32 O ATOM 171 OE2 GLU A 12 19.644 -2.200 -0.752 1.00 51.34 O ATOM 0 H GLU A 12 16.575 -3.376 3.959 1.00 62.33 H new ATOM 0 HA GLU A 12 16.778 -4.713 1.491 1.00 74.33 H new ATOM 0 HB2 GLU A 12 18.355 -2.859 3.155 1.00 70.23 H new ATOM 0 HB3 GLU A 12 19.355 -3.936 2.201 1.00 70.23 H new ATOM 0 HG2 GLU A 12 17.625 -3.197 0.275 1.00 53.32 H new ATOM 0 HG3 GLU A 12 17.479 -1.788 1.306 1.00 53.32 H new ATOM 178 N ALA A 13 18.757 -5.935 3.855 1.00 51.41 N ATOM 179 CA ALA A 13 19.471 -7.133 4.277 1.00 21.12 C ATOM 180 C ALA A 13 18.529 -8.329 4.372 1.00 2.52 C ATOM 181 O ALA A 13 18.969 -9.478 4.378 1.00 12.12 O ATOM 182 CB ALA A 13 20.160 -6.894 5.613 1.00 51.13 C ATOM 0 H ALA A 13 18.876 -5.133 4.474 1.00 51.41 H new ATOM 0 HA ALA A 13 20.228 -7.358 3.526 1.00 21.12 H new ATOM 0 HB1 ALA A 13 20.689 -7.797 5.916 1.00 51.13 H new ATOM 0 HB2 ALA A 13 20.870 -6.073 5.514 1.00 51.13 H new ATOM 0 HB3 ALA A 13 19.414 -6.640 6.367 1.00 51.13 H new ATOM 188 N MET A 14 17.232 -8.049 4.447 1.00 30.41 N ATOM 189 CA MET A 14 16.228 -9.103 4.541 1.00 22.15 C ATOM 190 C MET A 14 15.697 -9.474 3.160 1.00 4.53 C ATOM 191 O MET A 14 14.621 -10.056 3.035 1.00 71.43 O ATOM 192 CB MET A 14 15.074 -8.658 5.442 1.00 70.22 C ATOM 193 CG MET A 14 15.486 -8.420 6.885 1.00 22.24 C ATOM 194 SD MET A 14 14.093 -8.498 8.027 1.00 0.24 S ATOM 195 CE MET A 14 14.502 -9.971 8.961 1.00 41.31 C ATOM 0 H MET A 14 16.852 -7.103 4.445 1.00 30.41 H new ATOM 0 HA MET A 14 16.701 -9.983 4.976 1.00 22.15 H new ATOM 0 HB2 MET A 14 14.643 -7.741 5.040 1.00 70.22 H new ATOM 0 HB3 MET A 14 14.291 -9.416 5.417 1.00 70.22 H new ATOM 0 HG2 MET A 14 16.229 -9.163 7.174 1.00 22.24 H new ATOM 0 HG3 MET A 14 15.963 -7.443 6.966 1.00 22.24 H new ATOM 0 HE1 MET A 14 13.731 -10.152 9.710 1.00 41.31 H new ATOM 0 HE2 MET A 14 14.560 -10.825 8.286 1.00 41.31 H new ATOM 0 HE3 MET A 14 15.463 -9.833 9.456 1.00 41.31 H new ATOM 205 N ALA A 15 16.460 -9.131 2.127 1.00 73.11 N ATOM 206 CA ALA A 15 16.066 -9.429 0.755 1.00 23.54 C ATOM 207 C ALA A 15 17.009 -10.448 0.123 1.00 33.23 C ATOM 208 O ALA A 15 16.593 -11.271 -0.693 1.00 23.44 O ATOM 209 CB ALA A 15 16.032 -8.154 -0.073 1.00 43.13 C ATOM 0 H ALA A 15 17.354 -8.647 2.214 1.00 73.11 H new ATOM 0 HA ALA A 15 15.066 -9.862 0.776 1.00 23.54 H new ATOM 0 HB1 ALA A 15 15.736 -8.392 -1.095 1.00 43.13 H new ATOM 0 HB2 ALA A 15 15.314 -7.458 0.360 1.00 43.13 H new ATOM 0 HB3 ALA A 15 17.022 -7.697 -0.079 1.00 43.13 H new ATOM 215 N LYS A 16 18.280 -10.387 0.505 1.00 61.35 N ATOM 216 CA LYS A 16 19.283 -11.305 -0.024 1.00 54.41 C ATOM 217 C LYS A 16 18.759 -12.737 -0.031 1.00 62.32 C ATOM 218 O LYS A 16 18.729 -13.392 -1.072 1.00 64.40 O ATOM 219 CB LYS A 16 20.566 -11.223 0.806 1.00 70.34 C ATOM 220 CG LYS A 16 21.830 -11.157 -0.034 1.00 51.51 C ATOM 221 CD LYS A 16 23.008 -10.637 0.772 1.00 23.03 C ATOM 222 CE LYS A 16 23.741 -9.526 0.036 1.00 63.22 C ATOM 223 NZ LYS A 16 23.467 -8.190 0.633 1.00 2.11 N ATOM 0 H LYS A 16 18.640 -9.712 1.179 1.00 61.35 H new ATOM 0 HA LYS A 16 19.503 -11.013 -1.051 1.00 54.41 H new ATOM 0 HB2 LYS A 16 20.519 -10.342 1.446 1.00 70.34 H new ATOM 0 HB3 LYS A 16 20.621 -12.092 1.462 1.00 70.34 H new ATOM 0 HG2 LYS A 16 22.063 -12.149 -0.422 1.00 51.51 H new ATOM 0 HG3 LYS A 16 21.663 -10.510 -0.895 1.00 51.51 H new ATOM 0 HD2 LYS A 16 22.656 -10.266 1.735 1.00 23.03 H new ATOM 0 HD3 LYS A 16 23.698 -11.455 0.978 1.00 23.03 H new ATOM 0 HE2 LYS A 16 24.813 -9.721 0.059 1.00 63.22 H new ATOM 0 HE3 LYS A 16 23.440 -9.524 -1.012 1.00 63.22 H new ATOM 0 HZ1 LYS A 16 23.985 -7.460 0.103 1.00 2.11 H new ATOM 0 HZ2 LYS A 16 22.447 -7.992 0.588 1.00 2.11 H new ATOM 0 HZ3 LYS A 16 23.778 -8.183 1.625 1.00 2.11 H new ATOM 237 N GLY A 17 18.346 -13.218 1.138 1.00 52.42 N ATOM 238 CA GLY A 17 17.828 -14.569 1.243 1.00 32.11 C ATOM 239 C GLY A 17 17.563 -14.978 2.678 1.00 34.24 C ATOM 240 O GLY A 17 16.560 -15.629 2.970 1.00 34.30 O ATOM 0 H GLY A 17 18.361 -12.696 2.014 1.00 52.42 H new ATOM 0 HA2 GLY A 17 16.904 -14.646 0.670 1.00 32.11 H new ATOM 0 HA3 GLY A 17 18.539 -15.263 0.796 1.00 32.11 H new TER 244 GLY A 17