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+ -133:sc= -1.36 (180deg=-3.64!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl 158:sc= 0 (180deg=-1.01) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 14.018 9.789 9.445 1.00 42.22 N ATOM 2 CA SER A 1 14.025 9.700 10.900 1.00 32.13 C ATOM 3 C SER A 1 14.836 8.495 11.367 1.00 73.31 C ATOM 4 O SER A 1 15.376 7.744 10.555 1.00 51.31 O ATOM 5 CB SER A 1 12.594 9.603 11.433 1.00 51.21 C ATOM 6 OG SER A 1 12.312 10.662 12.331 1.00 34.15 O ATOM 0 H1 SER A 1 14.228 10.766 9.156 1.00 42.22 H new ATOM 0 H2 SER A 1 14.740 9.150 9.055 1.00 42.22 H new ATOM 0 H3 SER A 1 13.082 9.515 9.085 1.00 42.22 H new ATOM 0 HA SER A 1 14.491 10.604 11.292 1.00 32.13 H new ATOM 0 HB2 SER A 1 11.890 9.630 10.601 1.00 51.21 H new ATOM 0 HB3 SER A 1 12.454 8.647 11.938 1.00 51.21 H new ATOM 0 HG SER A 1 11.391 10.579 12.656 1.00 34.15 H new ATOM 12 N ALA A 2 14.916 8.317 12.681 1.00 31.44 N ATOM 13 CA ALA A 2 15.659 7.202 13.257 1.00 14.44 C ATOM 14 C ALA A 2 15.086 5.866 12.799 1.00 63.54 C ATOM 15 O ALA A 2 15.829 4.948 12.451 1.00 42.34 O ATOM 16 CB ALA A 2 15.648 7.290 14.776 1.00 34.14 C ATOM 0 H ALA A 2 14.476 8.930 13.367 1.00 31.44 H new ATOM 0 HA ALA A 2 16.690 7.265 12.907 1.00 14.44 H new ATOM 0 HB1 ALA A 2 16.206 6.452 15.193 1.00 34.14 H new ATOM 0 HB2 ALA A 2 16.111 8.226 15.090 1.00 34.14 H new ATOM 0 HB3 ALA A 2 14.619 7.256 15.135 1.00 34.14 H new ATOM 22 N ALA A 3 13.761 5.762 12.801 1.00 3.12 N ATOM 23 CA ALA A 3 13.090 4.538 12.384 1.00 72.51 C ATOM 24 C ALA A 3 13.131 4.378 10.868 1.00 64.01 C ATOM 25 O ALA A 3 12.912 3.287 10.344 1.00 73.41 O ATOM 26 CB ALA A 3 11.651 4.530 12.878 1.00 32.01 C ATOM 0 H ALA A 3 13.131 6.512 13.087 1.00 3.12 H new ATOM 0 HA ALA A 3 13.620 3.694 12.827 1.00 72.51 H new ATOM 0 HB1 ALA A 3 11.162 3.610 12.559 1.00 32.01 H new ATOM 0 HB2 ALA A 3 11.640 4.589 13.966 1.00 32.01 H new ATOM 0 HB3 ALA A 3 11.119 5.386 12.463 1.00 32.01 H new ATOM 32 N GLU A 4 13.414 5.473 10.170 1.00 52.44 N ATOM 33 CA GLU A 4 13.482 5.454 8.713 1.00 21.52 C ATOM 34 C GLU A 4 14.883 5.076 8.239 1.00 14.03 C ATOM 35 O GLU A 4 15.064 4.608 7.116 1.00 70.41 O ATOM 36 CB GLU A 4 13.090 6.818 8.143 1.00 15.34 C ATOM 37 CG GLU A 4 11.675 7.243 8.500 1.00 73.43 C ATOM 38 CD GLU A 4 10.831 7.545 7.277 1.00 72.33 C ATOM 39 OE1 GLU A 4 11.209 8.448 6.502 1.00 2.35 O ATOM 40 OE2 GLU A 4 9.791 6.877 7.094 1.00 24.32 O ATOM 0 H GLU A 4 13.600 6.384 10.589 1.00 52.44 H new ATOM 0 HA GLU A 4 12.779 4.703 8.352 1.00 21.52 H new ATOM 0 HB2 GLU A 4 13.789 7.570 8.509 1.00 15.34 H new ATOM 0 HB3 GLU A 4 13.189 6.791 7.058 1.00 15.34 H new ATOM 0 HG2 GLU A 4 11.198 6.453 9.080 1.00 73.43 H new ATOM 0 HG3 GLU A 4 11.715 8.127 9.137 1.00 73.43 H new ATOM 47 N ALA A 5 15.870 5.284 9.104 1.00 12.34 N ATOM 48 CA ALA A 5 17.253 4.965 8.776 1.00 45.01 C ATOM 49 C ALA A 5 17.602 3.540 9.193 1.00 2.44 C ATOM 50 O ALA A 5 18.445 2.891 8.575 1.00 61.55 O ATOM 51 CB ALA A 5 18.196 5.958 9.440 1.00 22.52 C ATOM 0 H ALA A 5 15.737 5.672 10.038 1.00 12.34 H new ATOM 0 HA ALA A 5 17.370 5.038 7.695 1.00 45.01 H new ATOM 0 HB1 ALA A 5 19.226 5.707 9.186 1.00 22.52 H new ATOM 0 HB2 ALA A 5 17.970 6.965 9.089 1.00 22.52 H new ATOM 0 HB3 ALA A 5 18.068 5.914 10.522 1.00 22.52 H new ATOM 57 N TYR A 6 16.950 3.061 10.246 1.00 14.24 N ATOM 58 CA TYR A 6 17.193 1.714 10.749 1.00 43.25 C ATOM 59 C TYR A 6 16.516 0.672 9.864 1.00 53.11 C ATOM 60 O TYR A 6 17.175 -0.035 9.102 1.00 13.40 O ATOM 61 CB TYR A 6 16.689 1.584 12.187 1.00 53.33 C ATOM 62 CG TYR A 6 16.274 0.179 12.558 1.00 23.54 C ATOM 63 CD1 TYR A 6 17.224 -0.799 12.829 1.00 42.45 C ATOM 64 CD2 TYR A 6 14.932 -0.172 12.640 1.00 22.23 C ATOM 65 CE1 TYR A 6 16.850 -2.084 13.168 1.00 71.33 C ATOM 66 CE2 TYR A 6 14.549 -1.455 12.980 1.00 34.12 C ATOM 67 CZ TYR A 6 15.511 -2.408 13.242 1.00 1.34 C ATOM 68 OH TYR A 6 15.134 -3.687 13.581 1.00 2.04 O ATOM 0 H TYR A 6 16.248 3.586 10.768 1.00 14.24 H new ATOM 0 HA TYR A 6 18.268 1.536 10.732 1.00 43.25 H new ATOM 0 HB2 TYR A 6 17.472 1.915 12.869 1.00 53.33 H new ATOM 0 HB3 TYR A 6 15.841 2.254 12.328 1.00 53.33 H new ATOM 0 HD1 TYR A 6 18.273 -0.549 12.773 1.00 42.45 H new ATOM 0 HD2 TYR A 6 14.176 0.571 12.434 1.00 22.23 H new ATOM 0 HE1 TYR A 6 17.602 -2.832 13.374 1.00 71.33 H new ATOM 0 HE2 TYR A 6 13.501 -1.711 13.040 1.00 34.12 H new ATOM 0 HH TYR A 6 14.156 -3.748 13.589 1.00 2.04 H new ATOM 78 N ALA A 7 15.194 0.584 9.971 1.00 31.11 N ATOM 79 CA ALA A 7 14.425 -0.369 9.180 1.00 43.21 C ATOM 80 C ALA A 7 14.946 -0.440 7.748 1.00 14.43 C ATOM 81 O ALA A 7 15.119 -1.524 7.192 1.00 31.44 O ATOM 82 CB ALA A 7 12.951 0.005 9.190 1.00 55.53 C ATOM 0 H ALA A 7 14.633 1.161 10.598 1.00 31.11 H new ATOM 0 HA ALA A 7 14.541 -1.355 9.630 1.00 43.21 H new ATOM 0 HB1 ALA A 7 12.389 -0.715 8.595 1.00 55.53 H new ATOM 0 HB2 ALA A 7 12.581 -0.003 10.215 1.00 55.53 H new ATOM 0 HB3 ALA A 7 12.826 1.002 8.767 1.00 55.53 H new ATOM 88 N LYS A 8 15.193 0.723 7.155 1.00 14.53 N ATOM 89 CA LYS A 8 15.694 0.795 5.788 1.00 71.50 C ATOM 90 C LYS A 8 16.680 -0.336 5.510 1.00 14.14 C ATOM 91 O LYS A 8 16.440 -1.184 4.651 1.00 51.13 O ATOM 92 CB LYS A 8 16.368 2.146 5.540 1.00 60.24 C ATOM 93 CG LYS A 8 15.988 2.780 4.213 1.00 44.12 C ATOM 94 CD LYS A 8 17.154 3.544 3.606 1.00 34.03 C ATOM 95 CE LYS A 8 16.883 5.040 3.575 1.00 41.42 C ATOM 96 NZ LYS A 8 18.144 5.831 3.508 1.00 75.44 N ATOM 0 H LYS A 8 15.054 1.630 7.601 1.00 14.53 H new ATOM 0 HA LYS A 8 14.846 0.690 5.111 1.00 71.50 H new ATOM 0 HB2 LYS A 8 16.104 2.828 6.348 1.00 60.24 H new ATOM 0 HB3 LYS A 8 17.450 2.015 5.574 1.00 60.24 H new ATOM 0 HG2 LYS A 8 15.659 2.006 3.520 1.00 44.12 H new ATOM 0 HG3 LYS A 8 15.146 3.456 4.360 1.00 44.12 H new ATOM 0 HD2 LYS A 8 18.058 3.349 4.183 1.00 34.03 H new ATOM 0 HD3 LYS A 8 17.338 3.185 2.593 1.00 34.03 H new ATOM 0 HE2 LYS A 8 16.259 5.278 2.714 1.00 41.42 H new ATOM 0 HE3 LYS A 8 16.322 5.326 4.465 1.00 41.42 H new ATOM 0 HZ1 LYS A 8 17.917 6.846 3.489 1.00 75.44 H new ATOM 0 HZ2 LYS A 8 18.729 5.623 4.342 1.00 75.44 H new ATOM 0 HZ3 LYS A 8 18.668 5.577 2.646 1.00 75.44 H new ATOM 110 N ARG A 9 17.788 -0.342 6.244 1.00 35.43 N ATOM 111 CA ARG A 9 18.809 -1.369 6.077 1.00 71.12 C ATOM 112 C ARG A 9 18.212 -2.763 6.246 1.00 34.02 C ATOM 113 O ARG A 9 18.227 -3.573 5.319 1.00 45.44 O ATOM 114 CB ARG A 9 19.941 -1.162 7.085 1.00 51.23 C ATOM 115 CG ARG A 9 20.112 0.284 7.520 1.00 55.51 C ATOM 116 CD ARG A 9 21.574 0.626 7.758 1.00 21.31 C ATOM 117 NE ARG A 9 21.777 2.059 7.952 1.00 22.15 N ATOM 118 CZ ARG A 9 22.970 2.643 7.923 1.00 71.21 C ATOM 119 NH1 ARG A 9 24.060 1.920 7.708 1.00 44.04 N ATOM 120 NH2 ARG A 9 23.074 3.953 8.109 1.00 75.45 N ATOM 0 H ARG A 9 18.001 0.353 6.960 1.00 35.43 H new ATOM 0 HA ARG A 9 19.211 -1.285 5.067 1.00 71.12 H new ATOM 0 HB2 ARG A 9 19.750 -1.777 7.964 1.00 51.23 H new ATOM 0 HB3 ARG A 9 20.875 -1.514 6.647 1.00 51.23 H new ATOM 0 HG2 ARG A 9 19.702 0.945 6.757 1.00 55.51 H new ATOM 0 HG3 ARG A 9 19.543 0.460 8.433 1.00 55.51 H new ATOM 0 HD2 ARG A 9 21.934 0.087 8.634 1.00 21.31 H new ATOM 0 HD3 ARG A 9 22.168 0.287 6.909 1.00 21.31 H new ATOM 0 HE ARG A 9 20.958 2.644 8.119 1.00 22.15 H new ATOM 0 HH11 ARG A 9 23.984 0.913 7.564 1.00 44.04 H new ATOM 0 HH12 ARG A 9 24.975 2.371 7.686 1.00 44.04 H new ATOM 0 HH21 ARG A 9 22.237 4.513 8.274 1.00 75.45 H new ATOM 0 HH22 ARG A 9 23.990 4.400 8.087 1.00 75.45 H new ATOM 134 N ILE A 10 17.687 -3.035 7.436 1.00 34.30 N ATOM 135 CA ILE A 10 17.084 -4.330 7.726 1.00 20.52 C ATOM 136 C ILE A 10 16.356 -4.884 6.506 1.00 51.21 C ATOM 137 O ILE A 10 16.802 -5.852 5.891 1.00 52.24 O ATOM 138 CB ILE A 10 16.095 -4.240 8.903 1.00 33.11 C ATOM 139 CG1 ILE A 10 16.577 -3.209 9.925 1.00 23.14 C ATOM 140 CG2 ILE A 10 15.924 -5.603 9.557 1.00 31.02 C ATOM 141 CD1 ILE A 10 18.041 -3.350 10.281 1.00 33.44 C ATOM 0 H ILE A 10 17.667 -2.376 8.214 1.00 34.30 H new ATOM 0 HA ILE A 10 17.898 -5.003 7.997 1.00 20.52 H new ATOM 0 HB ILE A 10 15.126 -3.919 8.520 1.00 33.11 H new ATOM 0 HG12 ILE A 10 16.402 -2.208 9.530 1.00 23.14 H new ATOM 0 HG13 ILE A 10 15.980 -3.302 10.832 1.00 23.14 H new ATOM 0 HG21 ILE A 10 15.222 -5.523 10.387 1.00 31.02 H new ATOM 0 HG22 ILE A 10 15.540 -6.313 8.824 1.00 31.02 H new ATOM 0 HG23 ILE A 10 16.887 -5.952 9.929 1.00 31.02 H new ATOM 0 HD11 ILE A 10 18.313 -2.587 11.010 1.00 33.44 H new ATOM 0 HD12 ILE A 10 18.219 -4.338 10.706 1.00 33.44 H new ATOM 0 HD13 ILE A 10 18.647 -3.227 9.383 1.00 33.44 H new ATOM 153 N ALA A 11 15.234 -4.261 6.161 1.00 73.33 N ATOM 154 CA ALA A 11 14.445 -4.689 5.011 1.00 5.25 C ATOM 155 C ALA A 11 15.344 -5.174 3.879 1.00 23.43 C ATOM 156 O ALA A 11 15.099 -6.225 3.287 1.00 13.24 O ATOM 157 CB ALA A 11 13.555 -3.553 4.531 1.00 54.05 C ATOM 0 H ALA A 11 14.851 -3.459 6.661 1.00 73.33 H new ATOM 0 HA ALA A 11 13.816 -5.523 5.322 1.00 5.25 H new ATOM 0 HB1 ALA A 11 12.972 -3.886 3.672 1.00 54.05 H new ATOM 0 HB2 ALA A 11 12.881 -3.255 5.334 1.00 54.05 H new ATOM 0 HB3 ALA A 11 14.174 -2.703 4.242 1.00 54.05 H new ATOM 163 N GLU A 12 16.385 -4.402 3.584 1.00 63.34 N ATOM 164 CA GLU A 12 17.319 -4.755 2.521 1.00 42.44 C ATOM 165 C GLU A 12 18.028 -6.070 2.833 1.00 52.43 C ATOM 166 O GLU A 12 17.885 -7.052 2.105 1.00 44.52 O ATOM 167 CB GLU A 12 18.350 -3.641 2.327 1.00 1.51 C ATOM 168 CG GLU A 12 18.089 -2.775 1.106 1.00 71.01 C ATOM 169 CD GLU A 12 19.364 -2.218 0.502 1.00 34.21 C ATOM 170 OE1 GLU A 12 20.272 -1.844 1.273 1.00 71.20 O ATOM 171 OE2 GLU A 12 19.452 -2.157 -0.742 1.00 44.12 O ATOM 0 H GLU A 12 16.603 -3.529 4.065 1.00 63.34 H new ATOM 0 HA GLU A 12 16.750 -4.879 1.600 1.00 42.44 H new ATOM 0 HB2 GLU A 12 18.360 -3.009 3.215 1.00 1.51 H new ATOM 0 HB3 GLU A 12 19.341 -4.086 2.241 1.00 1.51 H new ATOM 0 HG2 GLU A 12 17.562 -3.363 0.354 1.00 71.01 H new ATOM 0 HG3 GLU A 12 17.433 -1.950 1.384 1.00 71.01 H new ATOM 178 N ALA A 13 18.792 -6.080 3.920 1.00 41.41 N ATOM 179 CA ALA A 13 19.522 -7.273 4.330 1.00 52.03 C ATOM 180 C ALA A 13 18.597 -8.483 4.405 1.00 20.05 C ATOM 181 O ALA A 13 19.026 -9.618 4.197 1.00 11.45 O ATOM 182 CB ALA A 13 20.202 -7.041 5.671 1.00 72.20 C ATOM 0 H ALA A 13 18.922 -5.275 4.533 1.00 41.41 H new ATOM 0 HA ALA A 13 20.285 -7.478 3.580 1.00 52.03 H new ATOM 0 HB1 ALA A 13 20.743 -7.940 5.965 1.00 72.20 H new ATOM 0 HB2 ALA A 13 20.900 -6.209 5.586 1.00 72.20 H new ATOM 0 HB3 ALA A 13 19.450 -6.808 6.425 1.00 72.20 H new ATOM 188 N MET A 14 17.327 -8.233 4.705 1.00 34.21 N ATOM 189 CA MET A 14 16.341 -9.303 4.808 1.00 63.43 C ATOM 190 C MET A 14 15.773 -9.653 3.436 1.00 45.12 C ATOM 191 O MET A 14 14.739 -10.310 3.331 1.00 35.53 O ATOM 192 CB MET A 14 15.209 -8.895 5.752 1.00 2.41 C ATOM 193 CG MET A 14 15.649 -8.746 7.199 1.00 1.25 C ATOM 194 SD MET A 14 14.623 -9.695 8.338 1.00 10.14 S ATOM 195 CE MET A 14 13.584 -8.403 9.015 1.00 11.53 C ATOM 0 H MET A 14 16.956 -7.299 4.881 1.00 34.21 H new ATOM 0 HA MET A 14 16.840 -10.184 5.211 1.00 63.43 H new ATOM 0 HB2 MET A 14 14.785 -7.951 5.411 1.00 2.41 H new ATOM 0 HB3 MET A 14 14.415 -9.640 5.697 1.00 2.41 H new ATOM 0 HG2 MET A 14 16.686 -9.069 7.295 1.00 1.25 H new ATOM 0 HG3 MET A 14 15.616 -7.693 7.478 1.00 1.25 H new ATOM 0 HE1 MET A 14 12.671 -8.843 9.415 1.00 11.53 H new ATOM 0 HE2 MET A 14 14.118 -7.887 9.813 1.00 11.53 H new ATOM 0 HE3 MET A 14 13.330 -7.691 8.229 1.00 11.53 H new ATOM 205 N ALA A 15 16.457 -9.209 2.386 1.00 4.55 N ATOM 206 CA ALA A 15 16.022 -9.476 1.022 1.00 74.14 C ATOM 207 C ALA A 15 17.116 -10.176 0.223 1.00 43.41 C ATOM 208 O ALA A 15 17.182 -10.053 -1.000 1.00 40.43 O ATOM 209 CB ALA A 15 15.610 -8.182 0.336 1.00 42.15 C ATOM 0 H ALA A 15 17.315 -8.662 2.455 1.00 4.55 H new ATOM 0 HA ALA A 15 15.160 -10.141 1.066 1.00 74.14 H new ATOM 0 HB1 ALA A 15 15.287 -8.397 -0.683 1.00 42.15 H new ATOM 0 HB2 ALA A 15 14.789 -7.723 0.887 1.00 42.15 H new ATOM 0 HB3 ALA A 15 16.458 -7.497 0.311 1.00 42.15 H new ATOM 215 N LYS A 16 17.975 -10.910 0.922 1.00 1.43 N ATOM 216 CA LYS A 16 19.068 -11.630 0.279 1.00 14.11 C ATOM 217 C LYS A 16 19.028 -13.112 0.638 1.00 52.02 C ATOM 218 O LYS A 16 19.207 -13.485 1.796 1.00 25.22 O ATOM 219 CB LYS A 16 20.414 -11.030 0.692 1.00 72.42 C ATOM 220 CG LYS A 16 21.303 -10.665 -0.484 1.00 51.21 C ATOM 221 CD LYS A 16 22.181 -9.465 -0.168 1.00 35.32 C ATOM 222 CE LYS A 16 23.622 -9.703 -0.589 1.00 65.23 C ATOM 223 NZ LYS A 16 24.442 -10.257 0.524 1.00 13.44 N ATOM 0 H LYS A 16 17.935 -11.022 1.935 1.00 1.43 H new ATOM 0 HA LYS A 16 18.950 -11.532 -0.800 1.00 14.11 H new ATOM 0 HB2 LYS A 16 20.236 -10.138 1.293 1.00 72.42 H new ATOM 0 HB3 LYS A 16 20.940 -11.742 1.327 1.00 72.42 H new ATOM 0 HG2 LYS A 16 21.930 -11.517 -0.745 1.00 51.21 H new ATOM 0 HG3 LYS A 16 20.685 -10.445 -1.354 1.00 51.21 H new ATOM 0 HD2 LYS A 16 21.792 -8.584 -0.679 1.00 35.32 H new ATOM 0 HD3 LYS A 16 22.143 -9.256 0.901 1.00 35.32 H new ATOM 0 HE2 LYS A 16 23.644 -10.391 -1.434 1.00 65.23 H new ATOM 0 HE3 LYS A 16 24.060 -8.765 -0.931 1.00 65.23 H new ATOM 0 HZ1 LYS A 16 25.418 -10.405 0.196 1.00 13.44 H new ATOM 0 HZ2 LYS A 16 24.442 -9.589 1.321 1.00 13.44 H new ATOM 0 HZ3 LYS A 16 24.039 -11.165 0.833 1.00 13.44 H new ATOM 237 N GLY A 17 18.792 -13.953 -0.365 1.00 3.01 N ATOM 238 CA GLY A 17 18.735 -15.385 -0.134 1.00 52.43 C ATOM 239 C GLY A 17 19.912 -16.118 -0.746 1.00 31.10 C ATOM 240 O GLY A 17 20.589 -16.891 -0.069 1.00 64.52 O ATOM 0 H GLY A 17 18.639 -13.668 -1.333 1.00 3.01 H new ATOM 0 HA2 GLY A 17 18.710 -15.576 0.939 1.00 52.43 H new ATOM 0 HA3 GLY A 17 17.808 -15.780 -0.550 1.00 52.43 H new TER 244 GLY A 17