USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=3 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+ 161:sc= -1.23 (180deg=-2.16!) 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 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 16.554 8.646 8.835 1.00 51.01 N ATOM 2 CA SER A 1 16.049 9.107 10.123 1.00 53.43 C ATOM 3 C SER A 1 16.298 8.065 11.209 1.00 53.22 C ATOM 4 O SER A 1 16.912 7.028 10.960 1.00 14.11 O ATOM 5 CB SER A 1 14.553 9.414 10.027 1.00 31.04 C ATOM 6 OG SER A 1 14.211 10.536 10.823 1.00 74.32 O ATOM 0 H1 SER A 1 16.107 9.192 8.071 1.00 51.01 H new ATOM 0 H2 SER A 1 17.585 8.779 8.798 1.00 51.01 H new ATOM 0 H3 SER A 1 16.331 7.637 8.716 1.00 51.01 H new ATOM 0 HA SER A 1 16.583 10.019 10.390 1.00 53.43 H new ATOM 0 HB2 SER A 1 14.284 9.605 8.988 1.00 31.04 H new ATOM 0 HB3 SER A 1 13.979 8.546 10.351 1.00 31.04 H new ATOM 0 HG SER A 1 13.250 10.713 10.743 1.00 74.32 H new ATOM 12 N ALA A 2 15.816 8.350 12.414 1.00 21.34 N ATOM 13 CA ALA A 2 15.984 7.437 13.539 1.00 51.43 C ATOM 14 C ALA A 2 15.473 6.043 13.195 1.00 75.50 C ATOM 15 O ALA A 2 16.105 5.040 13.526 1.00 44.25 O ATOM 16 CB ALA A 2 15.267 7.977 14.767 1.00 34.45 C ATOM 0 H ALA A 2 15.306 9.205 12.637 1.00 21.34 H new ATOM 0 HA ALA A 2 17.049 7.360 13.758 1.00 51.43 H new ATOM 0 HB1 ALA A 2 15.400 7.286 15.599 1.00 34.45 H new ATOM 0 HB2 ALA A 2 15.682 8.949 15.032 1.00 34.45 H new ATOM 0 HB3 ALA A 2 14.204 8.083 14.550 1.00 34.45 H new ATOM 22 N ALA A 3 14.323 5.986 12.530 1.00 21.12 N ATOM 23 CA ALA A 3 13.728 4.714 12.141 1.00 72.32 C ATOM 24 C ALA A 3 13.708 4.558 10.624 1.00 52.41 C ATOM 25 O ALA A 3 13.495 3.463 10.106 1.00 32.44 O ATOM 26 CB ALA A 3 12.319 4.596 12.704 1.00 62.21 C ATOM 0 H ALA A 3 13.785 6.806 12.250 1.00 21.12 H new ATOM 0 HA ALA A 3 14.341 3.913 12.554 1.00 72.32 H new ATOM 0 HB1 ALA A 3 11.887 3.641 12.405 1.00 62.21 H new ATOM 0 HB2 ALA A 3 12.356 4.653 13.792 1.00 62.21 H new ATOM 0 HB3 ALA A 3 11.704 5.409 12.318 1.00 62.21 H new ATOM 32 N GLU A 4 13.930 5.662 9.918 1.00 43.45 N ATOM 33 CA GLU A 4 13.936 5.647 8.459 1.00 11.44 C ATOM 34 C GLU A 4 15.278 5.155 7.926 1.00 70.14 C ATOM 35 O GLU A 4 15.374 4.694 6.789 1.00 43.14 O ATOM 36 CB GLU A 4 13.639 7.045 7.912 1.00 75.23 C ATOM 37 CG GLU A 4 12.280 7.585 8.327 1.00 5.11 C ATOM 38 CD GLU A 4 11.555 8.277 7.189 1.00 31.34 C ATOM 39 OE1 GLU A 4 11.387 7.647 6.124 1.00 51.01 O ATOM 40 OE2 GLU A 4 11.156 9.447 7.364 1.00 75.21 O ATOM 0 H GLU A 4 14.108 6.577 10.332 1.00 43.45 H new ATOM 0 HA GLU A 4 13.158 4.961 8.124 1.00 11.44 H new ATOM 0 HB2 GLU A 4 14.413 7.732 8.254 1.00 75.23 H new ATOM 0 HB3 GLU A 4 13.694 7.019 6.824 1.00 75.23 H new ATOM 0 HG2 GLU A 4 11.666 6.765 8.699 1.00 5.11 H new ATOM 0 HG3 GLU A 4 12.408 8.287 9.151 1.00 5.11 H new ATOM 47 N ALA A 5 16.311 5.257 8.755 1.00 24.30 N ATOM 48 CA ALA A 5 17.647 4.821 8.368 1.00 64.20 C ATOM 49 C ALA A 5 17.908 3.386 8.815 1.00 53.24 C ATOM 50 O ALA A 5 18.668 2.656 8.179 1.00 44.23 O ATOM 51 CB ALA A 5 18.697 5.756 8.951 1.00 71.34 C ATOM 0 H ALA A 5 16.249 5.638 9.699 1.00 24.30 H new ATOM 0 HA ALA A 5 17.711 4.852 7.280 1.00 64.20 H new ATOM 0 HB1 ALA A 5 19.690 5.418 8.654 1.00 71.34 H new ATOM 0 HB2 ALA A 5 18.531 6.767 8.579 1.00 71.34 H new ATOM 0 HB3 ALA A 5 18.623 5.753 10.038 1.00 71.34 H new ATOM 57 N TYR A 6 17.273 2.989 9.911 1.00 35.34 N ATOM 58 CA TYR A 6 17.438 1.642 10.445 1.00 62.12 C ATOM 59 C TYR A 6 16.655 0.628 9.617 1.00 71.22 C ATOM 60 O TYR A 6 17.236 -0.187 8.901 1.00 41.14 O ATOM 61 CB TYR A 6 16.980 1.588 11.903 1.00 4.53 C ATOM 62 CG TYR A 6 16.482 0.227 12.332 1.00 20.11 C ATOM 63 CD1 TYR A 6 17.371 -0.791 12.653 1.00 24.10 C ATOM 64 CD2 TYR A 6 15.121 -0.041 12.417 1.00 23.21 C ATOM 65 CE1 TYR A 6 16.920 -2.037 13.044 1.00 3.34 C ATOM 66 CE2 TYR A 6 14.661 -1.284 12.809 1.00 1.51 C ATOM 67 CZ TYR A 6 15.564 -2.278 13.121 1.00 5.01 C ATOM 68 OH TYR A 6 15.111 -3.517 13.512 1.00 61.10 O ATOM 0 H TYR A 6 16.639 3.581 10.448 1.00 35.34 H new ATOM 0 HA TYR A 6 18.496 1.386 10.394 1.00 62.12 H new ATOM 0 HB2 TYR A 6 17.809 1.881 12.547 1.00 4.53 H new ATOM 0 HB3 TYR A 6 16.186 2.320 12.053 1.00 4.53 H new ATOM 0 HD1 TYR A 6 18.433 -0.605 12.596 1.00 24.10 H new ATOM 0 HD2 TYR A 6 14.411 0.735 12.173 1.00 23.21 H new ATOM 0 HE1 TYR A 6 17.625 -2.818 13.288 1.00 3.34 H new ATOM 0 HE2 TYR A 6 13.600 -1.476 12.871 1.00 1.51 H new ATOM 0 HH TYR A 6 14.131 -3.521 13.515 1.00 61.10 H new ATOM 78 N ALA A 7 15.331 0.685 9.720 1.00 2.34 N ATOM 79 CA ALA A 7 14.467 -0.225 8.980 1.00 73.20 C ATOM 80 C ALA A 7 14.971 -0.423 7.554 1.00 33.35 C ATOM 81 O ALA A 7 15.002 -1.544 7.046 1.00 72.12 O ATOM 82 CB ALA A 7 13.037 0.296 8.969 1.00 43.22 C ATOM 0 H ALA A 7 14.834 1.353 10.309 1.00 2.34 H new ATOM 0 HA ALA A 7 14.486 -1.192 9.482 1.00 73.20 H new ATOM 0 HB1 ALA A 7 12.403 -0.394 8.413 1.00 43.22 H new ATOM 0 HB2 ALA A 7 12.672 0.379 9.993 1.00 43.22 H new ATOM 0 HB3 ALA A 7 13.011 1.277 8.494 1.00 43.22 H new ATOM 88 N LYS A 8 15.364 0.672 6.913 1.00 2.05 N ATOM 89 CA LYS A 8 15.868 0.620 5.546 1.00 34.31 C ATOM 90 C LYS A 8 16.881 -0.509 5.382 1.00 15.00 C ATOM 91 O LYS A 8 16.718 -1.382 4.530 1.00 60.42 O ATOM 92 CB LYS A 8 16.510 1.955 5.166 1.00 45.41 C ATOM 93 CG LYS A 8 16.220 2.386 3.739 1.00 55.13 C ATOM 94 CD LYS A 8 15.042 3.344 3.675 1.00 53.05 C ATOM 95 CE LYS A 8 13.897 2.765 2.858 1.00 55.33 C ATOM 96 NZ LYS A 8 12.650 3.566 3.006 1.00 53.14 N ATOM 0 H LYS A 8 15.343 1.608 7.319 1.00 2.05 H new ATOM 0 HA LYS A 8 15.025 0.427 4.882 1.00 34.31 H new ATOM 0 HB2 LYS A 8 16.155 2.727 5.849 1.00 45.41 H new ATOM 0 HB3 LYS A 8 17.589 1.881 5.302 1.00 45.41 H new ATOM 0 HG2 LYS A 8 17.103 2.865 3.316 1.00 55.13 H new ATOM 0 HG3 LYS A 8 16.010 1.508 3.128 1.00 55.13 H new ATOM 0 HD2 LYS A 8 14.695 3.564 4.685 1.00 53.05 H new ATOM 0 HD3 LYS A 8 15.363 4.288 3.235 1.00 53.05 H new ATOM 0 HE2 LYS A 8 14.183 2.729 1.807 1.00 55.33 H new ATOM 0 HE3 LYS A 8 13.709 1.739 3.173 1.00 55.33 H new ATOM 0 HZ1 LYS A 8 11.893 3.139 2.434 1.00 53.14 H new ATOM 0 HZ2 LYS A 8 12.363 3.580 4.005 1.00 53.14 H new ATOM 0 HZ3 LYS A 8 12.822 4.539 2.682 1.00 53.14 H new ATOM 110 N ARG A 9 17.924 -0.485 6.204 1.00 25.21 N ATOM 111 CA ARG A 9 18.963 -1.507 6.150 1.00 42.22 C ATOM 112 C ARG A 9 18.373 -2.895 6.380 1.00 50.01 C ATOM 113 O ARG A 9 18.489 -3.778 5.529 1.00 13.04 O ATOM 114 CB ARG A 9 20.044 -1.221 7.194 1.00 63.13 C ATOM 115 CG ARG A 9 20.162 0.249 7.563 1.00 73.35 C ATOM 116 CD ARG A 9 21.604 0.639 7.843 1.00 3.23 C ATOM 117 NE ARG A 9 21.938 0.520 9.260 1.00 32.21 N ATOM 118 CZ ARG A 9 21.680 1.464 10.158 1.00 40.21 C ATOM 119 NH1 ARG A 9 21.088 2.592 9.788 1.00 64.41 N ATOM 120 NH2 ARG A 9 22.014 1.282 11.429 1.00 32.22 N ATOM 0 H ARG A 9 18.073 0.231 6.915 1.00 25.21 H new ATOM 0 HA ARG A 9 19.411 -1.482 5.157 1.00 42.22 H new ATOM 0 HB2 ARG A 9 19.829 -1.797 8.094 1.00 63.13 H new ATOM 0 HB3 ARG A 9 21.005 -1.570 6.815 1.00 63.13 H new ATOM 0 HG2 ARG A 9 19.769 0.862 6.751 1.00 73.35 H new ATOM 0 HG3 ARG A 9 19.551 0.455 8.442 1.00 73.35 H new ATOM 0 HD2 ARG A 9 22.271 0.005 7.259 1.00 3.23 H new ATOM 0 HD3 ARG A 9 21.772 1.665 7.516 1.00 3.23 H new ATOM 0 HE ARG A 9 22.395 -0.335 9.577 1.00 32.21 H new ATOM 0 HH11 ARG A 9 20.830 2.736 8.812 1.00 64.41 H new ATOM 0 HH12 ARG A 9 20.891 3.315 10.480 1.00 64.41 H new ATOM 0 HH21 ARG A 9 22.470 0.416 11.718 1.00 32.22 H new ATOM 0 HH22 ARG A 9 21.815 2.008 12.118 1.00 32.22 H new ATOM 134 N ILE A 10 17.741 -3.080 7.534 1.00 4.22 N ATOM 135 CA ILE A 10 17.133 -4.360 7.875 1.00 2.32 C ATOM 136 C ILE A 10 16.562 -5.044 6.638 1.00 52.11 C ATOM 137 O ILE A 10 17.093 -6.051 6.172 1.00 65.11 O ATOM 138 CB ILE A 10 16.012 -4.190 8.918 1.00 65.40 C ATOM 139 CG1 ILE A 10 16.356 -3.058 9.888 1.00 33.33 C ATOM 140 CG2 ILE A 10 15.790 -5.493 9.672 1.00 11.34 C ATOM 141 CD1 ILE A 10 17.763 -3.138 10.437 1.00 61.33 C ATOM 0 H ILE A 10 17.637 -2.360 8.249 1.00 4.22 H new ATOM 0 HA ILE A 10 17.922 -4.982 8.299 1.00 2.32 H new ATOM 0 HB ILE A 10 15.089 -3.930 8.400 1.00 65.40 H new ATOM 0 HG12 ILE A 10 16.227 -2.103 9.379 1.00 33.33 H new ATOM 0 HG13 ILE A 10 15.650 -3.075 10.718 1.00 33.33 H new ATOM 0 HG21 ILE A 10 14.995 -5.358 10.406 1.00 11.34 H new ATOM 0 HG22 ILE A 10 15.506 -6.276 8.969 1.00 11.34 H new ATOM 0 HG23 ILE A 10 16.710 -5.779 10.182 1.00 11.34 H new ATOM 0 HD11 ILE A 10 17.936 -2.304 11.117 1.00 61.33 H new ATOM 0 HD12 ILE A 10 17.891 -4.077 10.975 1.00 61.33 H new ATOM 0 HD13 ILE A 10 18.477 -3.090 9.615 1.00 61.33 H new ATOM 153 N ALA A 11 15.476 -4.488 6.110 1.00 63.45 N ATOM 154 CA ALA A 11 14.835 -5.042 4.924 1.00 73.43 C ATOM 155 C ALA A 11 15.867 -5.617 3.959 1.00 54.41 C ATOM 156 O ALA A 11 15.709 -6.729 3.457 1.00 34.04 O ATOM 157 CB ALA A 11 13.997 -3.978 4.231 1.00 34.12 C ATOM 0 H ALA A 11 15.022 -3.655 6.485 1.00 63.45 H new ATOM 0 HA ALA A 11 14.181 -5.854 5.241 1.00 73.43 H new ATOM 0 HB1 ALA A 11 13.524 -4.406 3.347 1.00 34.12 H new ATOM 0 HB2 ALA A 11 13.229 -3.618 4.915 1.00 34.12 H new ATOM 0 HB3 ALA A 11 14.637 -3.147 3.934 1.00 34.12 H new ATOM 163 N GLU A 12 16.922 -4.850 3.703 1.00 1.23 N ATOM 164 CA GLU A 12 17.979 -5.283 2.797 1.00 73.33 C ATOM 165 C GLU A 12 18.670 -6.536 3.327 1.00 62.25 C ATOM 166 O GLU A 12 18.628 -7.594 2.699 1.00 43.35 O ATOM 167 CB GLU A 12 19.005 -4.165 2.602 1.00 73.01 C ATOM 168 CG GLU A 12 18.869 -3.439 1.274 1.00 64.53 C ATOM 169 CD GLU A 12 20.195 -2.910 0.760 1.00 35.44 C ATOM 170 OE1 GLU A 12 21.042 -3.731 0.351 1.00 20.52 O ATOM 171 OE2 GLU A 12 20.384 -1.676 0.768 1.00 63.31 O ATOM 0 H GLU A 12 17.067 -3.926 4.110 1.00 1.23 H new ATOM 0 HA GLU A 12 17.524 -5.519 1.835 1.00 73.33 H new ATOM 0 HB2 GLU A 12 18.903 -3.444 3.413 1.00 73.01 H new ATOM 0 HB3 GLU A 12 20.008 -4.587 2.675 1.00 73.01 H new ATOM 0 HG2 GLU A 12 18.442 -4.117 0.535 1.00 64.53 H new ATOM 0 HG3 GLU A 12 18.171 -2.610 1.387 1.00 64.53 H new ATOM 178 N ALA A 13 19.306 -6.408 4.486 1.00 24.23 N ATOM 179 CA ALA A 13 20.006 -7.529 5.102 1.00 73.21 C ATOM 180 C ALA A 13 19.045 -8.672 5.413 1.00 52.41 C ATOM 181 O ALA A 13 19.468 -9.772 5.767 1.00 13.31 O ATOM 182 CB ALA A 13 20.718 -7.076 6.368 1.00 74.20 C ATOM 0 H ALA A 13 19.351 -5.539 5.018 1.00 24.23 H new ATOM 0 HA ALA A 13 20.748 -7.896 4.393 1.00 73.21 H new ATOM 0 HB1 ALA A 13 21.236 -7.923 6.817 1.00 74.20 H new ATOM 0 HB2 ALA A 13 21.441 -6.298 6.121 1.00 74.20 H new ATOM 0 HB3 ALA A 13 19.988 -6.681 7.075 1.00 74.20 H new ATOM 188 N MET A 14 17.750 -8.403 5.279 1.00 41.11 N ATOM 189 CA MET A 14 16.729 -9.410 5.546 1.00 44.34 C ATOM 190 C MET A 14 15.964 -9.758 4.273 1.00 61.30 C ATOM 191 O MET A 14 14.957 -10.464 4.317 1.00 14.41 O ATOM 192 CB MET A 14 15.759 -8.911 6.618 1.00 72.20 C ATOM 193 CG MET A 14 14.527 -8.225 6.051 1.00 73.02 C ATOM 194 SD MET A 14 13.079 -9.300 6.033 1.00 22.01 S ATOM 195 CE MET A 14 12.047 -8.497 7.257 1.00 75.42 C ATOM 0 H MET A 14 17.383 -7.497 4.987 1.00 41.11 H new ATOM 0 HA MET A 14 17.226 -10.310 5.907 1.00 44.34 H new ATOM 0 HB2 MET A 14 15.445 -9.754 7.233 1.00 72.20 H new ATOM 0 HB3 MET A 14 16.282 -8.216 7.274 1.00 72.20 H new ATOM 0 HG2 MET A 14 14.307 -7.336 6.642 1.00 73.02 H new ATOM 0 HG3 MET A 14 14.738 -7.889 5.036 1.00 73.02 H new ATOM 0 HE1 MET A 14 11.111 -9.046 7.360 1.00 75.42 H new ATOM 0 HE2 MET A 14 12.566 -8.480 8.216 1.00 75.42 H new ATOM 0 HE3 MET A 14 11.835 -7.476 6.941 1.00 75.42 H new ATOM 205 N ALA A 15 16.449 -9.259 3.141 1.00 70.33 N ATOM 206 CA ALA A 15 15.811 -9.520 1.856 1.00 2.21 C ATOM 207 C ALA A 15 16.733 -10.314 0.937 1.00 73.22 C ATOM 208 O ALA A 15 16.288 -11.208 0.216 1.00 22.02 O ATOM 209 CB ALA A 15 15.403 -8.212 1.195 1.00 55.21 C ATOM 0 H ALA A 15 17.281 -8.672 3.087 1.00 70.33 H new ATOM 0 HA ALA A 15 14.918 -10.118 2.036 1.00 2.21 H new ATOM 0 HB1 ALA A 15 14.928 -8.421 0.237 1.00 55.21 H new ATOM 0 HB2 ALA A 15 14.702 -7.682 1.839 1.00 55.21 H new ATOM 0 HB3 ALA A 15 16.287 -7.594 1.035 1.00 55.21 H new ATOM 215 N LYS A 16 18.019 -9.982 0.966 1.00 70.33 N ATOM 216 CA LYS A 16 19.005 -10.665 0.136 1.00 55.34 C ATOM 217 C LYS A 16 19.373 -12.020 0.731 1.00 11.21 C ATOM 218 O LYS A 16 19.304 -13.045 0.055 1.00 63.21 O ATOM 219 CB LYS A 16 20.260 -9.803 -0.014 1.00 4.15 C ATOM 220 CG LYS A 16 21.388 -10.495 -0.761 1.00 15.44 C ATOM 221 CD LYS A 16 22.623 -9.615 -0.844 1.00 45.33 C ATOM 222 CE LYS A 16 22.743 -8.950 -2.207 1.00 63.22 C ATOM 223 NZ LYS A 16 23.522 -7.682 -2.140 1.00 34.44 N ATOM 0 H LYS A 16 18.403 -9.244 1.556 1.00 70.33 H new ATOM 0 HA LYS A 16 18.565 -10.828 -0.848 1.00 55.34 H new ATOM 0 HB2 LYS A 16 19.999 -8.884 -0.538 1.00 4.15 H new ATOM 0 HB3 LYS A 16 20.614 -9.516 0.976 1.00 4.15 H new ATOM 0 HG2 LYS A 16 21.639 -11.429 -0.259 1.00 15.44 H new ATOM 0 HG3 LYS A 16 21.055 -10.753 -1.767 1.00 15.44 H new ATOM 0 HD2 LYS A 16 22.579 -8.851 -0.068 1.00 45.33 H new ATOM 0 HD3 LYS A 16 23.512 -10.215 -0.651 1.00 45.33 H new ATOM 0 HE2 LYS A 16 23.225 -9.636 -2.904 1.00 63.22 H new ATOM 0 HE3 LYS A 16 21.747 -8.744 -2.599 1.00 63.22 H new ATOM 0 HZ1 LYS A 16 23.581 -7.260 -3.089 1.00 34.44 H new ATOM 0 HZ2 LYS A 16 23.049 -7.018 -1.494 1.00 34.44 H new ATOM 0 HZ3 LYS A 16 24.481 -7.882 -1.790 1.00 34.44 H new ATOM 237 N GLY A 17 19.763 -12.016 2.002 1.00 33.54 N ATOM 238 CA GLY A 17 20.135 -13.252 2.667 1.00 15.45 C ATOM 239 C GLY A 17 18.938 -14.136 2.960 1.00 44.44 C ATOM 240 O GLY A 17 18.596 -15.011 2.165 1.00 64.02 O ATOM 0 H GLY A 17 19.828 -11.180 2.583 1.00 33.54 H new ATOM 0 HA2 GLY A 17 20.842 -13.798 2.043 1.00 15.45 H new ATOM 0 HA3 GLY A 17 20.648 -13.019 3.600 1.00 15.45 H new TER 244 GLY A 17