USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 hydrogens (2 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -53:sc= 0.101 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.149 1.064 -0.342 1.00 3.34 N ATOM 2 CA TRP A 1 1.762 1.054 -1.665 1.00 3.41 C ATOM 3 C TRP A 1 1.594 -0.305 -2.333 1.00 22.13 C ATOM 4 O TRP A 1 1.830 -1.345 -1.715 1.00 51.05 O ATOM 5 CB TRP A 1 3.247 1.407 -1.565 1.00 14.55 C ATOM 6 CG TRP A 1 3.932 1.480 -2.896 1.00 13.41 C ATOM 7 CD1 TRP A 1 4.234 2.610 -3.602 1.00 63.12 C ATOM 8 CD2 TRP A 1 4.397 0.378 -3.682 1.00 31.43 C ATOM 9 NE1 TRP A 1 4.859 2.275 -4.779 1.00 0.13 N ATOM 10 CE2 TRP A 1 4.972 0.912 -4.851 1.00 21.31 C ATOM 11 CE3 TRP A 1 4.386 -1.009 -3.510 1.00 63.42 C ATOM 12 CZ2 TRP A 1 5.528 0.107 -5.842 1.00 13.15 C ATOM 13 CZ3 TRP A 1 4.938 -1.807 -4.494 1.00 53.41 C ATOM 14 CH2 TRP A 1 5.504 -1.247 -5.648 1.00 12.42 C ATOM 0 H1 TRP A 1 1.277 2.000 0.093 1.00 3.34 H new ATOM 0 H2 TRP A 1 0.133 0.858 -0.428 1.00 3.34 H new ATOM 0 H3 TRP A 1 1.599 0.341 0.255 1.00 3.34 H new ATOM 0 HA TRP A 1 1.258 1.803 -2.276 1.00 3.41 H new ATOM 0 HB2 TRP A 1 3.352 2.366 -1.058 1.00 14.55 H new ATOM 0 HB3 TRP A 1 3.749 0.663 -0.947 1.00 14.55 H new ATOM 0 HD1 TRP A 1 4.014 3.618 -3.282 1.00 63.12 H new ATOM 0 HE1 TRP A 1 5.186 2.935 -5.485 1.00 0.13 H new ATOM 0 HE3 TRP A 1 3.954 -1.449 -2.624 1.00 63.42 H new ATOM 0 HZ2 TRP A 1 5.963 0.536 -6.732 1.00 13.15 H new ATOM 0 HZ3 TRP A 1 4.933 -2.880 -4.372 1.00 53.41 H new ATOM 0 HH2 TRP A 1 5.929 -1.897 -6.398 1.00 12.42 H new ATOM 25 N CYS A 2 1.185 -0.293 -3.597 1.00 41.32 N ATOM 26 CA CYS A 2 0.985 -1.526 -4.349 1.00 45.14 C ATOM 27 C CYS A 2 1.904 -1.575 -5.567 1.00 74.40 C ATOM 28 O CYS A 2 2.558 -0.589 -5.903 1.00 65.22 O ATOM 29 CB CYS A 2 -0.474 -1.647 -4.792 1.00 43.33 C ATOM 30 SG CYS A 2 -1.533 -2.555 -3.621 1.00 74.12 S ATOM 0 H CYS A 2 0.985 0.558 -4.123 1.00 41.32 H new ATOM 0 HA CYS A 2 1.230 -2.364 -3.697 1.00 45.14 H new ATOM 0 HB2 CYS A 2 -0.883 -0.647 -4.935 1.00 43.33 H new ATOM 0 HB3 CYS A 2 -0.509 -2.147 -5.760 1.00 43.33 H new ATOM 35 N ALA A 3 1.946 -2.730 -6.224 1.00 35.32 N ATOM 36 CA ALA A 3 2.781 -2.908 -7.404 1.00 62.01 C ATOM 37 C ALA A 3 2.460 -1.861 -8.466 1.00 50.21 C ATOM 38 O ALA A 3 1.297 -1.525 -8.689 1.00 22.33 O ATOM 39 CB ALA A 3 2.603 -4.309 -7.971 1.00 12.31 C ATOM 0 H ALA A 3 1.411 -3.556 -5.958 1.00 35.32 H new ATOM 0 HA ALA A 3 3.821 -2.779 -7.105 1.00 62.01 H new ATOM 0 HB1 ALA A 3 3.233 -4.428 -8.852 1.00 12.31 H new ATOM 0 HB2 ALA A 3 2.889 -5.045 -7.219 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.560 -4.460 -8.248 1.00 12.31 H new ATOM 45 N SER A 4 3.499 -1.349 -9.119 1.00 12.13 N ATOM 46 CA SER A 4 3.328 -0.337 -10.155 1.00 14.13 C ATOM 47 C SER A 4 2.545 0.859 -9.621 1.00 5.10 C ATOM 48 O SER A 4 1.829 1.529 -10.364 1.00 65.25 O ATOM 49 CB SER A 4 2.607 -0.933 -11.365 1.00 53.50 C ATOM 50 OG SER A 4 2.812 -0.141 -12.522 1.00 24.24 O ATOM 0 H SER A 4 4.468 -1.619 -8.949 1.00 12.13 H new ATOM 0 HA SER A 4 4.316 0.005 -10.462 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.968 -1.946 -11.545 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.540 -1.008 -11.156 1.00 53.50 H new ATOM 0 HG SER A 4 2.573 0.789 -12.328 1.00 24.24 H new ATOM 56 N GLY A 5 2.690 1.123 -8.325 1.00 74.25 N ATOM 57 CA GLY A 5 1.992 2.237 -7.712 1.00 54.24 C ATOM 58 C GLY A 5 0.485 2.072 -7.754 1.00 20.44 C ATOM 59 O GLY A 5 -0.258 3.043 -7.615 1.00 51.23 O ATOM 0 H GLY A 5 3.279 0.585 -7.690 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.314 2.338 -6.676 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.268 3.160 -8.223 1.00 54.24 H new ATOM 63 N CYS A 6 0.033 0.836 -7.943 1.00 51.44 N ATOM 64 CA CYS A 6 -1.395 0.545 -8.005 1.00 22.12 C ATOM 65 C CYS A 6 -2.092 0.971 -6.715 1.00 32.42 C ATOM 66 O CYS A 6 -1.448 1.431 -5.772 1.00 41.43 O ATOM 67 CB CYS A 6 -1.622 -0.947 -8.251 1.00 62.14 C ATOM 68 SG CYS A 6 -1.609 -1.420 -10.011 1.00 73.32 S ATOM 0 H CYS A 6 0.635 0.020 -8.056 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.821 1.112 -8.833 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.851 -1.512 -7.728 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.579 -1.235 -7.815 1.00 62.14 H new ATOM 73 N ARG A 7 -3.411 0.811 -6.683 1.00 23.04 N ATOM 74 CA ARG A 7 -4.196 1.179 -5.510 1.00 41.31 C ATOM 75 C ARG A 7 -4.448 -0.035 -4.622 1.00 21.14 C ATOM 76 O ARG A 7 -4.372 -1.178 -5.076 1.00 45.42 O ATOM 77 CB ARG A 7 -5.528 1.799 -5.935 1.00 43.14 C ATOM 78 CG ARG A 7 -5.446 3.292 -6.209 1.00 71.51 C ATOM 79 CD ARG A 7 -5.834 4.104 -4.984 1.00 54.43 C ATOM 80 NE ARG A 7 -5.322 5.471 -5.049 1.00 40.42 N ATOM 81 CZ ARG A 7 -5.573 6.394 -4.127 1.00 3.22 C ATOM 82 NH1 ARG A 7 -6.323 6.098 -3.075 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -5.070 7.615 -4.256 1.00 14.11 N ATOM 0 H ARG A 7 -3.958 0.430 -7.455 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.627 1.913 -4.939 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -5.885 1.293 -6.832 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.267 1.622 -5.154 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.432 3.552 -6.513 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -6.104 3.547 -7.040 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -6.920 4.128 -4.894 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -5.450 3.615 -4.089 1.00 54.43 H new ATOM 0 HE ARG A 7 -4.740 5.731 -5.846 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -6.709 5.160 -2.972 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -6.514 6.809 -2.369 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -4.490 7.845 -5.063 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -5.263 8.323 -3.548 1.00 14.11 H new ATOM 97 N LYS A 8 -4.749 0.218 -3.353 1.00 1.13 N ATOM 98 CA LYS A 8 -5.014 -0.852 -2.400 1.00 71.30 C ATOM 99 C LYS A 8 -6.489 -1.241 -2.414 1.00 21.10 C ATOM 100 O LYS A 8 -7.338 -0.479 -2.876 1.00 70.40 O ATOM 101 CB LYS A 8 -4.602 -0.422 -0.989 1.00 72.54 C ATOM 102 CG LYS A 8 -3.189 -0.834 -0.616 1.00 44.53 C ATOM 103 CD LYS A 8 -2.867 -0.477 0.825 1.00 70.32 C ATOM 104 CE LYS A 8 -2.795 1.029 1.024 1.00 5.21 C ATOM 105 NZ LYS A 8 -1.951 1.395 2.195 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.815 1.157 -2.960 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.425 -1.720 -2.695 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.689 0.662 -0.909 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.299 -0.852 -0.269 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.072 -1.908 -0.761 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.478 -0.343 -1.281 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -3.628 -0.896 1.483 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -1.916 -0.928 1.109 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -2.391 1.495 0.125 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -3.801 1.425 1.164 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -1.928 2.430 2.296 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -2.351 0.972 3.057 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -0.984 1.039 2.051 1.00 31.55 H new ATOM 119 N LYS A 9 -6.787 -2.431 -1.903 1.00 71.40 N ATOM 120 CA LYS A 9 -8.160 -2.921 -1.854 1.00 54.21 C ATOM 121 C LYS A 9 -8.464 -3.552 -0.499 1.00 13.31 C ATOM 122 O LYS A 9 -7.559 -4.001 0.204 1.00 11.22 O ATOM 123 CB LYS A 9 -8.399 -3.941 -2.969 1.00 75.11 C ATOM 124 CG LYS A 9 -8.027 -3.431 -4.351 1.00 0.41 C ATOM 125 CD LYS A 9 -8.716 -4.230 -5.444 1.00 54.23 C ATOM 126 CE LYS A 9 -8.315 -5.696 -5.400 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.856 -6.455 -6.562 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.096 -3.074 -1.517 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.828 -2.072 -1.998 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -7.823 -4.841 -2.756 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.451 -4.228 -2.968 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.303 -2.380 -4.438 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -6.947 -3.489 -4.483 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.797 -4.144 -5.333 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.462 -3.811 -6.418 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -7.228 -5.775 -5.389 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -8.676 -6.144 -4.474 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -8.560 -7.450 -6.495 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.895 -6.401 -6.558 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -8.491 -6.044 -7.445 1.00 3.32 H new ATOM 141 N ARG A 10 -9.744 -3.584 -0.140 1.00 42.35 N ATOM 142 CA ARG A 10 -10.166 -4.160 1.130 1.00 52.01 C ATOM 143 C ARG A 10 -9.867 -5.656 1.175 1.00 11.11 C ATOM 144 O ARG A 10 -9.689 -6.232 2.249 1.00 74.55 O ATOM 145 CB ARG A 10 -11.661 -3.922 1.350 1.00 51.12 C ATOM 146 CG ARG A 10 -12.534 -4.443 0.219 1.00 13.14 C ATOM 147 CD ARG A 10 -12.990 -3.317 -0.695 1.00 34.00 C ATOM 148 NE ARG A 10 -14.285 -2.774 -0.293 1.00 21.21 N ATOM 149 CZ ARG A 10 -14.836 -1.699 -0.846 1.00 24.23 C ATOM 150 NH1 ARG A 10 -14.208 -1.056 -1.819 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -16.017 -1.267 -0.425 1.00 23.03 N ATOM 0 H ARG A 10 -10.506 -3.218 -0.711 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.605 -3.671 1.926 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -11.963 -4.401 2.281 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -11.836 -2.853 1.470 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -11.979 -5.181 -0.360 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -13.404 -4.952 0.634 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -12.246 -2.521 -0.688 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -13.054 -3.685 -1.719 1.00 34.00 H new ATOM 0 HE ARG A 10 -14.795 -3.246 0.454 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -13.300 -1.386 -2.145 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -14.633 -0.231 -2.242 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -16.503 -1.760 0.324 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -16.439 -0.442 -0.850 1.00 23.03 H new ATOM 165 N HIS A 11 -9.812 -6.279 0.002 1.00 63.14 N ATOM 166 CA HIS A 11 -9.534 -7.707 -0.093 1.00 63.21 C ATOM 167 C HIS A 11 -8.052 -7.989 0.139 1.00 34.14 C ATOM 168 O HIS A 11 -7.656 -9.129 0.375 1.00 62.34 O ATOM 169 CB HIS A 11 -9.957 -8.241 -1.462 1.00 2.34 C ATOM 170 CG HIS A 11 -11.400 -8.635 -1.531 1.00 33.15 C ATOM 171 ND1 HIS A 11 -11.860 -9.677 -2.309 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.488 -8.122 -0.910 1.00 60.12 C ATOM 173 CE1 HIS A 11 -13.168 -9.786 -2.167 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.575 -8.854 -1.322 1.00 71.45 N ATOM 0 H HIS A 11 -9.956 -5.817 -0.896 1.00 63.14 H new ATOM 0 HA HIS A 11 -10.109 -8.216 0.681 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.760 -7.479 -2.217 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.341 -9.104 -1.712 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -12.499 -7.292 -0.219 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -13.798 -10.513 -2.658 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.539 -8.703 -1.025 1.00 71.45 H new ATOM 182 N GLY A 12 -7.237 -6.940 0.072 1.00 2.32 N ATOM 183 CA GLY A 12 -5.809 -7.096 0.277 1.00 52.31 C ATOM 184 C GLY A 12 -5.025 -7.014 -1.017 1.00 72.04 C ATOM 185 O GLY A 12 -3.811 -6.813 -1.005 1.00 53.04 O ATOM 0 H GLY A 12 -7.541 -5.985 -0.121 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.457 -6.324 0.961 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.617 -8.057 0.755 1.00 52.31 H new ATOM 189 N GLY A 13 -5.721 -7.171 -2.140 1.00 52.32 N ATOM 190 CA GLY A 13 -5.065 -7.112 -3.433 1.00 72.10 C ATOM 191 C GLY A 13 -4.762 -5.692 -3.865 1.00 54.41 C ATOM 192 O GLY A 13 -4.858 -4.758 -3.068 1.00 73.41 O ATOM 0 H GLY A 13 -6.727 -7.338 -2.177 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -4.137 -7.682 -3.392 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.699 -7.588 -4.181 1.00 72.10 H new ATOM 196 N CYS A 14 -4.393 -5.525 -5.131 1.00 62.11 N ATOM 197 CA CYS A 14 -4.071 -4.209 -5.668 1.00 14.51 C ATOM 198 C CYS A 14 -4.851 -3.940 -6.952 1.00 15.33 C ATOM 199 O CYS A 14 -4.808 -4.731 -7.894 1.00 61.41 O ATOM 200 CB CYS A 14 -2.570 -4.098 -5.938 1.00 44.31 C ATOM 201 SG CYS A 14 -1.525 -4.485 -4.496 1.00 42.51 S ATOM 0 H CYS A 14 -4.310 -6.286 -5.805 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.356 -3.462 -4.927 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.308 -4.771 -6.754 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.346 -3.086 -6.275 1.00 44.31 H new ATOM 206 N SER A 15 -5.563 -2.818 -6.981 1.00 43.14 N ATOM 207 CA SER A 15 -6.356 -2.446 -8.147 1.00 44.33 C ATOM 208 C SER A 15 -5.481 -1.789 -9.211 1.00 53.15 C ATOM 209 O SER A 15 -4.862 -0.752 -8.970 1.00 4.22 O ATOM 210 CB SER A 15 -7.484 -1.495 -7.741 1.00 62.42 C ATOM 211 OG SER A 15 -8.371 -1.266 -8.822 1.00 33.25 O ATOM 0 H SER A 15 -5.607 -2.151 -6.211 1.00 43.14 H new ATOM 0 HA SER A 15 -6.789 -3.354 -8.566 1.00 44.33 H new ATOM 0 HB2 SER A 15 -8.033 -1.916 -6.899 1.00 62.42 H new ATOM 0 HB3 SER A 15 -7.062 -0.548 -7.405 1.00 62.42 H new ATOM 0 HG SER A 15 -9.084 -0.657 -8.537 1.00 33.25 H new ATOM 217 N CYS A 16 -5.435 -2.400 -10.390 1.00 24.54 N ATOM 218 CA CYS A 16 -4.637 -1.879 -11.493 1.00 0.51 C ATOM 219 C CYS A 16 -5.519 -1.540 -12.691 1.00 2.04 C ATOM 220 O CYS A 16 -6.744 -1.636 -12.618 1.00 12.32 O ATOM 221 CB CYS A 16 -3.569 -2.894 -11.902 1.00 43.33 C ATOM 222 SG CYS A 16 -2.387 -3.306 -10.579 1.00 45.03 S ATOM 0 H CYS A 16 -5.942 -3.258 -10.606 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.149 -0.965 -11.155 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -4.061 -3.809 -12.233 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -3.018 -2.501 -12.757 1.00 43.33 H new HETATM 227 N NH2 A 17 -4.887 -1.145 -13.791 1.00 32.22 N TER 230 NH2 A 17