USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 127 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 VAL N :NH3+ -154:sc= 0.855 (180deg=0.115) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 41:sc= -0.623 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.443 -0.038 0.227 1.00 53.21 N ATOM 2 CA VAL A 1 2.236 -0.183 -0.987 1.00 64.35 C ATOM 3 C VAL A 1 3.219 0.972 -1.143 1.00 61.34 C ATOM 4 O VAL A 1 4.401 0.762 -1.417 1.00 15.32 O ATOM 5 CB VAL A 1 1.341 -0.253 -2.238 1.00 74.15 C ATOM 6 CG1 VAL A 1 2.186 -0.422 -3.492 1.00 34.52 C ATOM 7 CG2 VAL A 1 0.332 -1.384 -2.109 1.00 20.54 C ATOM 0 H1 VAL A 1 1.126 -0.975 0.549 1.00 53.21 H new ATOM 0 H2 VAL A 1 2.022 0.405 0.969 1.00 53.21 H new ATOM 0 H3 VAL A 1 0.615 0.559 0.031 1.00 53.21 H new ATOM 0 HA VAL A 1 2.789 -1.117 -0.893 1.00 64.35 H new ATOM 0 HB VAL A 1 0.792 0.685 -2.323 1.00 74.15 H new ATOM 0 HG11 VAL A 1 1.536 -0.469 -4.365 1.00 34.52 H new ATOM 0 HG12 VAL A 1 2.865 0.425 -3.590 1.00 34.52 H new ATOM 0 HG13 VAL A 1 2.764 -1.343 -3.420 1.00 34.52 H new ATOM 0 HG21 VAL A 1 -0.292 -1.419 -3.002 1.00 20.54 H new ATOM 0 HG22 VAL A 1 0.860 -2.331 -1.998 1.00 20.54 H new ATOM 0 HG23 VAL A 1 -0.296 -1.214 -1.234 1.00 20.54 H new ATOM 17 N ALA A 2 2.723 2.192 -0.967 1.00 34.20 N ATOM 18 CA ALA A 2 3.557 3.381 -1.085 1.00 64.25 C ATOM 19 C ALA A 2 3.566 4.177 0.215 1.00 25.01 C ATOM 20 O ALA A 2 4.063 3.706 1.239 1.00 54.14 O ATOM 21 CB ALA A 2 3.075 4.252 -2.236 1.00 63.43 C ATOM 0 H ALA A 2 1.747 2.383 -0.742 1.00 34.20 H new ATOM 0 HA ALA A 2 4.578 3.059 -1.290 1.00 64.25 H new ATOM 0 HB1 ALA A 2 3.707 5.137 -2.312 1.00 63.43 H new ATOM 0 HB2 ALA A 2 3.128 3.687 -3.167 1.00 63.43 H new ATOM 0 HB3 ALA A 2 2.044 4.557 -2.055 1.00 63.43 H new ATOM 27 N ARG A 3 3.016 5.385 0.167 1.00 14.55 N ATOM 28 CA ARG A 3 2.962 6.248 1.342 1.00 64.31 C ATOM 29 C ARG A 3 1.523 6.634 1.668 1.00 53.11 C ATOM 30 O ARG A 3 1.171 6.836 2.829 1.00 2.34 O ATOM 31 CB ARG A 3 3.801 7.507 1.115 1.00 71.11 C ATOM 32 CG ARG A 3 5.218 7.219 0.646 1.00 32.14 C ATOM 33 CD ARG A 3 5.363 7.431 -0.852 1.00 72.05 C ATOM 34 NE ARG A 3 6.759 7.390 -1.279 1.00 21.45 N ATOM 35 CZ ARG A 3 7.485 6.278 -1.311 1.00 71.52 C ATOM 36 NH1 ARG A 3 6.949 5.121 -0.945 1.00 41.33 N ATOM 37 NH2 ARG A 3 8.749 6.321 -1.711 1.00 64.41 N ATOM 0 H ARG A 3 2.601 5.789 -0.673 1.00 14.55 H new ATOM 0 HA ARG A 3 3.371 5.695 2.187 1.00 64.31 H new ATOM 0 HB2 ARG A 3 3.304 8.136 0.377 1.00 71.11 H new ATOM 0 HB3 ARG A 3 3.843 8.077 2.043 1.00 71.11 H new ATOM 0 HG2 ARG A 3 5.916 7.867 1.175 1.00 32.14 H new ATOM 0 HG3 ARG A 3 5.484 6.192 0.897 1.00 32.14 H new ATOM 0 HD2 ARG A 3 4.799 6.664 -1.383 1.00 72.05 H new ATOM 0 HD3 ARG A 3 4.929 8.393 -1.126 1.00 72.05 H new ATOM 0 HE ARG A 3 7.201 8.263 -1.568 1.00 21.45 H new ATOM 0 HH11 ARG A 3 5.977 5.084 -0.638 1.00 41.33 H new ATOM 0 HH12 ARG A 3 7.509 4.269 -0.971 1.00 41.33 H new ATOM 0 HH21 ARG A 3 9.164 7.208 -1.994 1.00 64.41 H new ATOM 0 HH22 ARG A 3 9.306 5.467 -1.735 1.00 64.41 H new ATOM 51 N GLY A 4 0.694 6.736 0.633 1.00 33.53 N ATOM 52 CA GLY A 4 -0.698 7.098 0.830 1.00 3.13 C ATOM 53 C GLY A 4 -1.492 6.000 1.510 1.00 52.43 C ATOM 54 O GLY A 4 -2.653 6.197 1.869 1.00 72.03 O ATOM 0 H GLY A 4 0.961 6.574 -0.338 1.00 33.53 H new ATOM 0 HA2 GLY A 4 -0.753 8.006 1.430 1.00 3.13 H new ATOM 0 HA3 GLY A 4 -1.151 7.326 -0.135 1.00 3.13 H new ATOM 58 N TRP A 5 -0.867 4.842 1.685 1.00 30.01 N ATOM 59 CA TRP A 5 -1.525 3.708 2.325 1.00 64.04 C ATOM 60 C TRP A 5 -1.589 3.897 3.836 1.00 1.51 C ATOM 61 O TRP A 5 -1.480 2.936 4.598 1.00 50.32 O ATOM 62 CB TRP A 5 -0.787 2.410 1.992 1.00 43.22 C ATOM 63 CG TRP A 5 -1.202 1.810 0.683 1.00 61.32 C ATOM 64 CD1 TRP A 5 -1.860 0.628 0.495 1.00 21.24 C ATOM 65 CD2 TRP A 5 -0.985 2.362 -0.620 1.00 60.53 C ATOM 66 NE1 TRP A 5 -2.065 0.412 -0.846 1.00 32.40 N ATOM 67 CE2 TRP A 5 -1.539 1.461 -1.551 1.00 44.05 C ATOM 68 CE3 TRP A 5 -0.379 3.529 -1.091 1.00 51.32 C ATOM 69 CZ2 TRP A 5 -1.502 1.693 -2.924 1.00 2.43 C ATOM 70 CZ3 TRP A 5 -0.343 3.758 -2.454 1.00 11.45 C ATOM 71 CH2 TRP A 5 -0.902 2.845 -3.357 1.00 32.31 C ATOM 0 H TRP A 5 0.094 4.663 1.393 1.00 30.01 H new ATOM 0 HA TRP A 5 -2.544 3.648 1.942 1.00 64.04 H new ATOM 0 HB2 TRP A 5 0.285 2.605 1.970 1.00 43.22 H new ATOM 0 HB3 TRP A 5 -0.963 1.686 2.788 1.00 43.22 H new ATOM 0 HD1 TRP A 5 -2.173 -0.039 1.285 1.00 21.24 H new ATOM 0 HE1 TRP A 5 -2.533 -0.399 -1.251 1.00 32.40 H new ATOM 0 HE3 TRP A 5 0.054 4.240 -0.403 1.00 51.32 H new ATOM 0 HZ2 TRP A 5 -1.931 0.989 -3.622 1.00 2.43 H new ATOM 0 HZ3 TRP A 5 0.124 4.657 -2.829 1.00 11.45 H new ATOM 0 HH2 TRP A 5 -0.859 3.054 -4.416 1.00 32.31 H new ATOM 82 N LYS A 6 -1.767 5.142 4.265 1.00 44.51 N ATOM 83 CA LYS A 6 -1.847 5.459 5.686 1.00 31.50 C ATOM 84 C LYS A 6 -3.151 6.182 6.010 1.00 64.44 C ATOM 85 O LYS A 6 -4.114 5.568 6.470 1.00 4.43 O ATOM 86 CB LYS A 6 -0.655 6.321 6.106 1.00 50.51 C ATOM 87 CG LYS A 6 0.601 5.521 6.402 1.00 63.34 C ATOM 88 CD LYS A 6 1.822 6.131 5.734 1.00 51.34 C ATOM 89 CE LYS A 6 3.024 6.134 6.665 1.00 1.44 C ATOM 90 NZ LYS A 6 4.263 6.582 5.971 1.00 51.41 N ATOM 0 H LYS A 6 -1.859 5.949 3.648 1.00 44.51 H new ATOM 0 HA LYS A 6 -1.823 4.522 6.243 1.00 31.50 H new ATOM 0 HB2 LYS A 6 -0.440 7.039 5.314 1.00 50.51 H new ATOM 0 HB3 LYS A 6 -0.927 6.895 6.992 1.00 50.51 H new ATOM 0 HG2 LYS A 6 0.759 5.476 7.480 1.00 63.34 H new ATOM 0 HG3 LYS A 6 0.470 4.496 6.056 1.00 63.34 H new ATOM 0 HD2 LYS A 6 2.062 5.570 4.831 1.00 51.34 H new ATOM 0 HD3 LYS A 6 1.597 7.152 5.425 1.00 51.34 H new ATOM 0 HE2 LYS A 6 2.825 6.790 7.512 1.00 1.44 H new ATOM 0 HE3 LYS A 6 3.175 5.132 7.066 1.00 1.44 H new ATOM 0 HZ1 LYS A 6 5.059 6.570 6.640 1.00 51.41 H new ATOM 0 HZ2 LYS A 6 4.468 5.941 5.178 1.00 51.41 H new ATOM 0 HZ3 LYS A 6 4.129 7.548 5.610 1.00 51.41 H new ATOM 104 N ARG A 7 -3.174 7.488 5.764 1.00 33.42 N ATOM 105 CA ARG A 7 -4.360 8.293 6.029 1.00 1.43 C ATOM 106 C ARG A 7 -5.318 8.258 4.842 1.00 30.13 C ATOM 107 O ARG A 7 -6.312 7.532 4.854 1.00 34.03 O ATOM 108 CB ARG A 7 -3.962 9.739 6.335 1.00 74.25 C ATOM 109 CG ARG A 7 -3.791 10.023 7.818 1.00 54.22 C ATOM 110 CD ARG A 7 -2.404 9.634 8.303 1.00 2.32 C ATOM 111 NE ARG A 7 -2.446 8.964 9.600 1.00 64.41 N ATOM 112 CZ ARG A 7 -1.371 8.479 10.211 1.00 23.44 C ATOM 113 NH1 ARG A 7 -0.176 8.590 9.647 1.00 71.41 N ATOM 114 NH2 ARG A 7 -1.489 7.881 11.390 1.00 14.33 N ATOM 0 H ARG A 7 -2.386 8.010 5.382 1.00 33.42 H new ATOM 0 HA ARG A 7 -4.869 7.871 6.896 1.00 1.43 H new ATOM 0 HB2 ARG A 7 -3.029 9.967 5.820 1.00 74.25 H new ATOM 0 HB3 ARG A 7 -4.721 10.409 5.931 1.00 74.25 H new ATOM 0 HG2 ARG A 7 -3.960 11.083 8.009 1.00 54.22 H new ATOM 0 HG3 ARG A 7 -4.543 9.473 8.384 1.00 54.22 H new ATOM 0 HD2 ARG A 7 -1.935 8.977 7.571 1.00 2.32 H new ATOM 0 HD3 ARG A 7 -1.782 10.526 8.376 1.00 2.32 H new ATOM 0 HE ARG A 7 -3.350 8.863 10.062 1.00 64.41 H new ATOM 0 HH11 ARG A 7 -0.080 9.049 8.741 1.00 71.41 H new ATOM 0 HH12 ARG A 7 0.647 8.216 10.119 1.00 71.41 H new ATOM 0 HH21 ARG A 7 -2.406 7.793 11.828 1.00 14.33 H new ATOM 0 HH22 ARG A 7 -0.663 7.509 11.858 1.00 14.33 H new ATOM 128 N LYS A 8 -5.012 9.047 3.818 1.00 13.21 N ATOM 129 CA LYS A 8 -5.845 9.107 2.622 1.00 24.33 C ATOM 130 C LYS A 8 -5.629 7.876 1.747 1.00 22.15 C ATOM 131 O LYS A 8 -5.292 7.992 0.568 1.00 12.24 O ATOM 132 CB LYS A 8 -5.535 10.374 1.823 1.00 42.41 C ATOM 133 CG LYS A 8 -5.665 11.652 2.634 1.00 74.10 C ATOM 134 CD LYS A 8 -7.122 12.020 2.865 1.00 65.34 C ATOM 135 CE LYS A 8 -7.260 13.128 3.897 1.00 43.10 C ATOM 136 NZ LYS A 8 -7.352 14.471 3.260 1.00 71.01 N ATOM 0 H LYS A 8 -4.193 9.654 3.792 1.00 13.21 H new ATOM 0 HA LYS A 8 -6.888 9.129 2.937 1.00 24.33 H new ATOM 0 HB2 LYS A 8 -4.521 10.306 1.428 1.00 42.41 H new ATOM 0 HB3 LYS A 8 -6.207 10.427 0.967 1.00 42.41 H new ATOM 0 HG2 LYS A 8 -5.164 11.528 3.594 1.00 74.10 H new ATOM 0 HG3 LYS A 8 -5.161 12.467 2.114 1.00 74.10 H new ATOM 0 HD2 LYS A 8 -7.571 12.339 1.925 1.00 65.34 H new ATOM 0 HD3 LYS A 8 -7.672 11.140 3.199 1.00 65.34 H new ATOM 0 HE2 LYS A 8 -8.149 12.952 4.503 1.00 43.10 H new ATOM 0 HE3 LYS A 8 -6.405 13.104 4.572 1.00 43.10 H new ATOM 0 HZ1 LYS A 8 -7.445 15.199 3.997 1.00 71.01 H new ATOM 0 HZ2 LYS A 8 -6.493 14.650 2.703 1.00 71.01 H new ATOM 0 HZ3 LYS A 8 -8.183 14.503 2.635 1.00 71.01 H new ATOM 150 N CYS A 9 -5.826 6.699 2.331 1.00 3.11 N ATOM 151 CA CYS A 9 -5.653 5.447 1.604 1.00 72.51 C ATOM 152 C CYS A 9 -6.243 5.547 0.201 1.00 72.40 C ATOM 153 O CYS A 9 -7.455 5.462 0.003 1.00 14.32 O ATOM 154 CB CYS A 9 -6.311 4.295 2.366 1.00 11.41 C ATOM 155 SG CYS A 9 -5.480 3.863 3.912 1.00 4.13 S ATOM 0 H CYS A 9 -6.105 6.586 3.305 1.00 3.11 H new ATOM 0 HA CYS A 9 -4.584 5.251 1.516 1.00 72.51 H new ATOM 0 HB2 CYS A 9 -7.345 4.562 2.584 1.00 11.41 H new ATOM 0 HB3 CYS A 9 -6.337 3.416 1.722 1.00 11.41 H new ATOM 0 HG CYS A 9 -5.106 4.949 4.522 1.00 4.13 H new ATOM 161 N PRO A 10 -5.367 5.733 -0.798 1.00 32.44 N ATOM 162 CA PRO A 10 -5.779 5.850 -2.200 1.00 25.42 C ATOM 163 C PRO A 10 -6.293 4.530 -2.765 1.00 45.02 C ATOM 164 O PRO A 10 -7.257 4.505 -3.531 1.00 33.54 O ATOM 165 CB PRO A 10 -4.492 6.272 -2.913 1.00 25.21 C ATOM 166 CG PRO A 10 -3.393 5.762 -2.045 1.00 70.35 C ATOM 167 CD PRO A 10 -3.908 5.842 -0.635 1.00 2.31 C ATOM 0 HA PRO A 10 -6.603 6.553 -2.326 1.00 25.42 H new ATOM 0 HB2 PRO A 10 -4.436 5.845 -3.914 1.00 25.21 H new ATOM 0 HB3 PRO A 10 -4.438 7.355 -3.025 1.00 25.21 H new ATOM 0 HG2 PRO A 10 -3.132 4.737 -2.308 1.00 70.35 H new ATOM 0 HG3 PRO A 10 -2.491 6.361 -2.165 1.00 70.35 H new ATOM 0 HD2 PRO A 10 -3.512 5.037 -0.016 1.00 2.31 H new ATOM 0 HD3 PRO A 10 -3.626 6.780 -0.157 1.00 2.31 H new ATOM 175 N LEU A 11 -5.643 3.436 -2.384 1.00 33.41 N ATOM 176 CA LEU A 11 -6.035 2.111 -2.853 1.00 34.02 C ATOM 177 C LEU A 11 -6.348 1.188 -1.679 1.00 55.51 C ATOM 178 O LEU A 11 -7.254 0.357 -1.754 1.00 4.25 O ATOM 179 CB LEU A 11 -4.925 1.503 -3.712 1.00 13.20 C ATOM 180 CG LEU A 11 -5.028 0.001 -3.976 1.00 64.43 C ATOM 181 CD1 LEU A 11 -4.393 -0.351 -5.313 1.00 53.31 C ATOM 182 CD2 LEU A 11 -4.372 -0.785 -2.850 1.00 0.11 C ATOM 0 H LEU A 11 -4.842 3.440 -1.752 1.00 33.41 H new ATOM 0 HA LEU A 11 -6.936 2.219 -3.457 1.00 34.02 H new ATOM 0 HB2 LEU A 11 -4.911 2.020 -4.671 1.00 13.20 H new ATOM 0 HB3 LEU A 11 -3.969 1.702 -3.229 1.00 13.20 H new ATOM 0 HG LEU A 11 -6.083 -0.270 -4.015 1.00 64.43 H new ATOM 0 HD11 LEU A 11 -4.476 -1.424 -5.484 1.00 53.31 H new ATOM 0 HD12 LEU A 11 -4.906 0.184 -6.112 1.00 53.31 H new ATOM 0 HD13 LEU A 11 -3.341 -0.065 -5.303 1.00 53.31 H new ATOM 0 HD21 LEU A 11 -4.455 -1.852 -3.055 1.00 0.11 H new ATOM 0 HD22 LEU A 11 -3.320 -0.510 -2.779 1.00 0.11 H new ATOM 0 HD23 LEU A 11 -4.871 -0.557 -1.908 1.00 0.11 H new ATOM 194 N PHE A 12 -5.595 1.342 -0.595 1.00 53.21 N ATOM 195 CA PHE A 12 -5.793 0.524 0.596 1.00 71.14 C ATOM 196 C PHE A 12 -7.277 0.266 0.838 1.00 14.20 C ATOM 197 O PHE A 12 -7.724 -0.880 0.863 1.00 43.00 O ATOM 198 CB PHE A 12 -5.176 1.207 1.818 1.00 72.11 C ATOM 199 CG PHE A 12 -4.367 0.279 2.678 1.00 0.14 C ATOM 200 CD1 PHE A 12 -4.698 -1.063 2.774 1.00 24.12 C ATOM 201 CD2 PHE A 12 -3.275 0.749 3.391 1.00 75.12 C ATOM 202 CE1 PHE A 12 -3.955 -1.919 3.566 1.00 51.31 C ATOM 203 CE2 PHE A 12 -2.529 -0.102 4.184 1.00 61.21 C ATOM 204 CZ PHE A 12 -2.869 -1.438 4.271 1.00 43.04 C ATOM 0 H PHE A 12 -4.842 2.026 -0.517 1.00 53.21 H new ATOM 0 HA PHE A 12 -5.298 -0.434 0.435 1.00 71.14 H new ATOM 0 HB2 PHE A 12 -4.540 2.027 1.484 1.00 72.11 H new ATOM 0 HB3 PHE A 12 -5.972 1.646 2.420 1.00 72.11 H new ATOM 0 HD1 PHE A 12 -5.546 -1.445 2.224 1.00 24.12 H new ATOM 0 HD2 PHE A 12 -3.004 1.792 3.326 1.00 75.12 H new ATOM 0 HE1 PHE A 12 -4.224 -2.963 3.633 1.00 51.31 H new ATOM 0 HE2 PHE A 12 -1.681 0.277 4.735 1.00 61.21 H new ATOM 0 HZ PHE A 12 -2.287 -2.105 4.889 1.00 43.04 H new ATOM 214 N GLY A 13 -8.037 1.342 1.017 1.00 14.41 N ATOM 215 CA GLY A 13 -9.463 1.212 1.256 1.00 1.50 C ATOM 216 C GLY A 13 -10.294 1.930 0.211 1.00 62.23 C ATOM 217 O GLY A 13 -11.331 2.513 0.524 1.00 15.54 O ATOM 0 H GLY A 13 -7.691 2.301 1.001 1.00 14.41 H new ATOM 0 HA2 GLY A 13 -9.732 0.156 1.266 1.00 1.50 H new ATOM 0 HA3 GLY A 13 -9.701 1.611 2.242 1.00 1.50 H new ATOM 221 N LYS A 14 -9.837 1.889 -1.036 1.00 60.53 N ATOM 222 CA LYS A 14 -10.544 2.540 -2.133 1.00 31.43 C ATOM 223 C LYS A 14 -12.049 2.321 -2.016 1.00 31.54 C ATOM 224 O LYS A 14 -12.840 3.228 -2.271 1.00 61.30 O ATOM 225 CB LYS A 14 -10.044 2.007 -3.477 1.00 44.13 C ATOM 226 CG LYS A 14 -10.000 0.491 -3.553 1.00 23.33 C ATOM 227 CD LYS A 14 -9.372 0.015 -4.852 1.00 72.12 C ATOM 228 CE LYS A 14 -8.878 -1.419 -4.740 1.00 72.33 C ATOM 229 NZ LYS A 14 -9.872 -2.391 -5.275 1.00 24.41 N ATOM 0 H LYS A 14 -8.979 1.411 -1.312 1.00 60.53 H new ATOM 0 HA LYS A 14 -10.344 3.610 -2.076 1.00 31.43 H new ATOM 0 HB2 LYS A 14 -10.690 2.383 -4.270 1.00 44.13 H new ATOM 0 HB3 LYS A 14 -9.045 2.401 -3.665 1.00 44.13 H new ATOM 0 HG2 LYS A 14 -9.432 0.100 -2.709 1.00 23.33 H new ATOM 0 HG3 LYS A 14 -11.011 0.092 -3.469 1.00 23.33 H new ATOM 0 HD2 LYS A 14 -10.102 0.087 -5.658 1.00 72.12 H new ATOM 0 HD3 LYS A 14 -8.540 0.668 -5.116 1.00 72.12 H new ATOM 0 HE2 LYS A 14 -7.939 -1.523 -5.284 1.00 72.33 H new ATOM 0 HE3 LYS A 14 -8.669 -1.651 -3.696 1.00 72.33 H new ATOM 0 HZ1 LYS A 14 -9.498 -3.357 -5.181 1.00 24.41 H new ATOM 0 HZ2 LYS A 14 -10.760 -2.309 -4.740 1.00 24.41 H new ATOM 0 HZ3 LYS A 14 -10.053 -2.186 -6.278 1.00 24.41 H new