USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 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 4 SER OG : rot -45:sc= 0.417 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -129:sc= -0.438 (180deg=-1.6!) USER MOD Single : A 11 HIS : no HD1:sc= -0.201 X(o=-0.2,f=0) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ALA A 3 1.997 -2.802 -6.268 1.00 35.32 N ATOM 36 CA ALA A 3 2.851 -2.913 -7.445 1.00 62.01 C ATOM 37 C ALA A 3 2.505 -1.842 -8.474 1.00 50.21 C ATOM 38 O ALA A 3 1.333 -1.544 -8.706 1.00 22.33 O ATOM 39 CB ALA A 3 2.726 -4.299 -8.059 1.00 12.31 C ATOM 0 HA ALA A 3 3.884 -2.760 -7.132 1.00 62.01 H new ATOM 0 HB1 ALA A 3 3.369 -4.368 -8.937 1.00 12.31 H new ATOM 0 HB2 ALA A 3 3.028 -5.049 -7.328 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.691 -4.475 -8.353 1.00 12.31 H new ATOM 45 N SER A 4 3.532 -1.267 -9.091 1.00 12.13 N ATOM 46 CA SER A 4 3.338 -0.226 -10.093 1.00 14.13 C ATOM 47 C SER A 4 2.528 0.935 -9.521 1.00 5.10 C ATOM 48 O SER A 4 1.764 1.583 -10.234 1.00 65.25 O ATOM 49 CB SER A 4 2.629 -0.799 -11.323 1.00 53.50 C ATOM 50 OG SER A 4 2.657 0.119 -12.401 1.00 24.24 O ATOM 0 H SER A 4 4.508 -1.505 -8.914 1.00 12.13 H new ATOM 0 HA SER A 4 4.319 0.148 -10.388 1.00 14.13 H new ATOM 0 HB2 SER A 4 3.109 -1.731 -11.622 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.596 -1.039 -11.072 1.00 53.50 H new ATOM 0 HG SER A 4 2.435 1.015 -12.073 1.00 24.24 H new ATOM 56 N GLY A 5 2.704 1.189 -8.229 1.00 74.25 N ATOM 57 CA GLY A 5 1.985 2.271 -7.581 1.00 54.24 C ATOM 58 C GLY A 5 0.482 2.075 -7.624 1.00 20.44 C ATOM 59 O GLY A 5 -0.280 3.029 -7.468 1.00 51.23 O ATOM 0 H GLY A 5 3.331 0.665 -7.619 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.309 2.348 -6.543 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.240 3.214 -8.065 1.00 54.24 H new ATOM 63 N CYS A 6 0.055 0.835 -7.838 1.00 51.44 N ATOM 64 CA CYS A 6 -1.367 0.516 -7.905 1.00 22.12 C ATOM 65 C CYS A 6 -2.077 0.930 -6.618 1.00 32.42 C ATOM 66 O CYS A 6 -1.447 1.406 -5.674 1.00 41.43 O ATOM 67 CB CYS A 6 -1.565 -0.980 -8.151 1.00 62.14 C ATOM 68 SG CYS A 6 -1.638 -1.440 -9.913 1.00 73.32 S ATOM 0 H CYS A 6 0.673 0.034 -7.968 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.801 1.073 -8.735 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.749 -1.526 -7.677 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.487 -1.299 -7.665 1.00 62.14 H new ATOM 73 N ARG A 7 -3.392 0.743 -6.589 1.00 23.04 N ATOM 74 CA ARG A 7 -4.189 1.097 -5.420 1.00 41.31 C ATOM 75 C ARG A 7 -4.529 -0.144 -4.599 1.00 21.14 C ATOM 76 O ARG A 7 -4.714 -1.232 -5.145 1.00 45.42 O ATOM 77 CB ARG A 7 -5.475 1.806 -5.848 1.00 43.14 C ATOM 78 CG ARG A 7 -5.235 3.157 -6.503 1.00 71.51 C ATOM 79 CD ARG A 7 -6.424 4.086 -6.313 1.00 54.43 C ATOM 80 NE ARG A 7 -6.382 4.774 -5.025 1.00 40.42 N ATOM 81 CZ ARG A 7 -5.606 5.823 -4.777 1.00 3.22 C ATOM 82 NH1 ARG A 7 -4.814 6.305 -5.724 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -5.624 6.394 -3.579 1.00 14.11 N ATOM 0 H ARG A 7 -3.929 0.348 -7.361 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.599 1.772 -4.800 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -6.019 1.166 -6.543 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.113 1.943 -4.975 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.342 3.615 -6.078 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -5.046 3.018 -7.568 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -6.441 4.822 -7.117 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -7.348 3.512 -6.387 1.00 54.43 H new ATOM 0 HE ARG A 7 -6.982 4.430 -4.275 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -4.799 5.870 -6.647 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -4.219 7.111 -5.530 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -6.234 6.027 -2.848 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -5.028 7.200 -3.389 1.00 14.11 H new ATOM 97 N LYS A 8 -4.611 0.028 -3.284 1.00 1.13 N ATOM 98 CA LYS A 8 -4.929 -1.076 -2.386 1.00 71.30 C ATOM 99 C LYS A 8 -6.437 -1.295 -2.307 1.00 21.10 C ATOM 100 O LYS A 8 -7.222 -0.378 -2.549 1.00 70.40 O ATOM 101 CB LYS A 8 -4.369 -0.801 -0.989 1.00 72.54 C ATOM 102 CG LYS A 8 -2.981 -1.376 -0.766 1.00 44.53 C ATOM 103 CD LYS A 8 -2.378 -0.886 0.540 1.00 70.32 C ATOM 104 CE LYS A 8 -1.365 -1.878 1.092 1.00 5.21 C ATOM 105 NZ LYS A 8 -0.601 -1.310 2.237 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.462 0.922 -2.816 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.468 -1.980 -2.784 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.338 0.276 -0.825 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.049 -1.217 -0.246 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.034 -2.465 -0.757 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.332 -1.095 -1.596 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -1.895 0.078 0.380 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -3.170 -0.728 1.272 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -1.881 -2.783 1.413 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -0.673 -2.168 0.302 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 0.079 -2.016 2.585 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -0.089 -0.460 1.925 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -1.259 -1.056 3.002 1.00 31.55 H new ATOM 119 N LYS A 9 -6.835 -2.516 -1.965 1.00 71.40 N ATOM 120 CA LYS A 9 -8.249 -2.856 -1.852 1.00 54.21 C ATOM 121 C LYS A 9 -8.540 -3.526 -0.513 1.00 13.31 C ATOM 122 O LYS A 9 -7.633 -4.027 0.153 1.00 11.22 O ATOM 123 CB LYS A 9 -8.666 -3.778 -2.998 1.00 75.11 C ATOM 124 CG LYS A 9 -8.151 -3.334 -4.355 1.00 0.41 C ATOM 125 CD LYS A 9 -8.641 -4.248 -5.466 1.00 54.23 C ATOM 126 CE LYS A 9 -8.045 -5.642 -5.345 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.910 -6.547 -4.539 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.198 -3.287 -1.761 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.826 -1.933 -1.910 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.303 -4.785 -2.793 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.754 -3.832 -3.032 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.478 -2.313 -4.552 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -7.061 -3.324 -4.346 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.729 -4.312 -5.433 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.376 -3.821 -6.433 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -7.905 -6.065 -6.340 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -7.059 -5.577 -4.885 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -8.340 -7.005 -3.799 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.672 -5.995 -4.096 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -9.323 -7.274 -5.157 1.00 3.32 H new ATOM 141 N ARG A 10 -9.812 -3.535 -0.125 1.00 42.35 N ATOM 142 CA ARG A 10 -10.222 -4.144 1.135 1.00 52.01 C ATOM 143 C ARG A 10 -9.799 -5.609 1.192 1.00 11.11 C ATOM 144 O ARG A 10 -9.444 -6.122 2.254 1.00 74.55 O ATOM 145 CB ARG A 10 -11.738 -4.032 1.310 1.00 51.12 C ATOM 146 CG ARG A 10 -12.529 -4.601 0.143 1.00 13.14 C ATOM 147 CD ARG A 10 -13.521 -3.587 -0.405 1.00 34.00 C ATOM 148 NE ARG A 10 -13.819 -3.821 -1.815 1.00 21.21 N ATOM 149 CZ ARG A 10 -14.711 -3.116 -2.504 1.00 24.23 C ATOM 150 NH1 ARG A 10 -15.386 -2.139 -1.916 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -14.927 -3.389 -3.784 1.00 23.03 N ATOM 0 H ARG A 10 -10.576 -3.128 -0.665 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.729 -3.609 1.947 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -12.029 -4.551 2.223 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -12.004 -2.983 1.441 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -11.844 -4.906 -0.648 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -13.062 -5.496 0.465 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -14.444 -3.633 0.173 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -13.118 -2.582 -0.282 1.00 34.00 H new ATOM 0 HE ARG A 10 -13.316 -4.566 -2.297 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -15.222 -1.926 -0.932 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -16.070 -1.600 -2.447 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -14.409 -4.140 -4.240 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -15.611 -2.848 -4.312 1.00 23.03 H new ATOM 165 N HIS A 11 -9.839 -6.278 0.043 1.00 63.14 N ATOM 166 CA HIS A 11 -9.461 -7.684 -0.037 1.00 63.21 C ATOM 167 C HIS A 11 -7.961 -7.856 0.185 1.00 34.14 C ATOM 168 O HIS A 11 -7.491 -8.951 0.491 1.00 62.34 O ATOM 169 CB HIS A 11 -9.858 -8.264 -1.394 1.00 2.34 C ATOM 170 CG HIS A 11 -11.338 -8.383 -1.585 1.00 33.15 C ATOM 171 ND1 HIS A 11 -12.013 -9.584 -1.508 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.275 -7.444 -1.849 1.00 60.12 C ATOM 173 CE1 HIS A 11 -13.300 -9.377 -1.719 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.487 -8.087 -1.928 1.00 71.45 N ATOM 0 H HIS A 11 -10.129 -5.868 -0.845 1.00 63.14 H new ATOM 0 HA HIS A 11 -9.991 -8.223 0.748 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.448 -7.634 -2.183 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.405 -9.249 -1.505 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -12.103 -6.385 -1.974 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -14.069 -10.135 -1.720 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.384 -7.641 -2.117 1.00 71.45 H new ATOM 182 N GLY A 12 -7.215 -6.766 0.027 1.00 2.32 N ATOM 183 CA GLY A 12 -5.777 -6.818 0.213 1.00 52.31 C ATOM 184 C GLY A 12 -5.021 -6.780 -1.099 1.00 72.04 C ATOM 185 O GLY A 12 -3.826 -6.491 -1.128 1.00 53.04 O ATOM 0 H GLY A 12 -7.581 -5.848 -0.226 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.464 -5.979 0.834 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.516 -7.728 0.753 1.00 52.31 H new ATOM 189 N GLY A 13 -5.720 -7.075 -2.192 1.00 52.32 N ATOM 190 CA GLY A 13 -5.090 -7.069 -3.499 1.00 72.10 C ATOM 191 C GLY A 13 -4.747 -5.670 -3.971 1.00 54.41 C ATOM 192 O GLY A 13 -4.794 -4.716 -3.195 1.00 73.41 O ATOM 0 H GLY A 13 -6.711 -7.318 -2.195 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -4.181 -7.670 -3.464 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.756 -7.540 -4.222 1.00 72.10 H new ATOM 196 N CYS A 14 -4.399 -5.548 -5.248 1.00 62.11 N ATOM 197 CA CYS A 14 -4.043 -4.256 -5.823 1.00 14.51 C ATOM 198 C CYS A 14 -4.833 -3.994 -7.103 1.00 15.33 C ATOM 199 O CYS A 14 -4.709 -4.729 -8.082 1.00 61.41 O ATOM 200 CB CYS A 14 -2.543 -4.200 -6.116 1.00 44.31 C ATOM 201 SG CYS A 14 -1.490 -4.602 -4.685 1.00 42.51 S ATOM 0 H CYS A 14 -4.356 -6.328 -5.904 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.293 -3.482 -5.097 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.316 -4.893 -6.926 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.290 -3.201 -6.470 1.00 44.31 H new ATOM 0 HG CYS A 14 -0.239 -4.530 -5.033 1.00 42.51 H new ATOM 206 N SER A 15 -5.645 -2.941 -7.086 1.00 43.14 N ATOM 207 CA SER A 15 -6.457 -2.585 -8.243 1.00 44.33 C ATOM 208 C SER A 15 -5.587 -2.033 -9.368 1.00 53.15 C ATOM 209 O SER A 15 -5.168 -0.875 -9.333 1.00 4.22 O ATOM 210 CB SER A 15 -7.517 -1.554 -7.850 1.00 62.42 C ATOM 211 OG SER A 15 -8.384 -1.275 -8.935 1.00 33.25 O ATOM 0 H SER A 15 -5.757 -2.321 -6.284 1.00 43.14 H new ATOM 0 HA SER A 15 -6.953 -3.488 -8.600 1.00 44.33 H new ATOM 0 HB2 SER A 15 -8.096 -1.927 -7.005 1.00 62.42 H new ATOM 0 HB3 SER A 15 -7.031 -0.635 -7.523 1.00 62.42 H new ATOM 0 HG SER A 15 -9.053 -0.615 -8.658 1.00 33.25 H new ATOM 217 N CYS A 16 -5.320 -2.869 -10.366 1.00 24.54 N ATOM 218 CA CYS A 16 -4.500 -2.468 -11.502 1.00 0.51 C ATOM 219 C CYS A 16 -5.280 -2.595 -12.807 1.00 2.04 C ATOM 220 O CYS A 16 -6.247 -3.350 -12.892 1.00 12.32 O ATOM 221 CB CYS A 16 -3.229 -3.318 -11.568 1.00 43.33 C ATOM 222 SG CYS A 16 -2.330 -3.436 -9.988 1.00 45.03 S ATOM 0 H CYS A 16 -5.660 -3.830 -10.410 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.222 -1.423 -11.366 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -3.493 -4.322 -11.899 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -2.563 -2.899 -12.322 1.00 43.33 H new