USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 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 180:sc= -0.0811 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 0.920 -1.562 -2.214 1.00 61.24 N ATOM 18 CA ALA A 2 0.000 -2.198 -3.149 1.00 31.32 C ATOM 19 C ALA A 2 -1.448 -2.001 -2.714 1.00 12.33 C ATOM 20 O ALA A 2 -1.838 -2.404 -1.618 1.00 25.43 O ATOM 21 CB ALA A 2 0.317 -3.681 -3.275 1.00 44.03 C ATOM 0 HA ALA A 2 0.127 -1.726 -4.123 1.00 31.32 H new ATOM 0 HB1 ALA A 2 -0.378 -4.143 -3.976 1.00 44.03 H new ATOM 0 HB2 ALA A 2 1.337 -3.805 -3.639 1.00 44.03 H new ATOM 0 HB3 ALA A 2 0.219 -4.158 -2.300 1.00 44.03 H new ATOM 27 N ARG A 3 -2.241 -1.377 -3.579 1.00 12.13 N ATOM 28 CA ARG A 3 -3.646 -1.124 -3.282 1.00 71.12 C ATOM 29 C ARG A 3 -4.347 -2.404 -2.837 1.00 23.50 C ATOM 30 O ARG A 3 -5.295 -2.365 -2.054 1.00 70.43 O ATOM 31 CB ARG A 3 -4.352 -0.544 -4.509 1.00 60.12 C ATOM 32 CG ARG A 3 -4.665 -1.579 -5.578 1.00 4.22 C ATOM 33 CD ARG A 3 -3.407 -2.021 -6.310 1.00 52.10 C ATOM 34 NE ARG A 3 -3.714 -2.847 -7.474 1.00 61.44 N ATOM 35 CZ ARG A 3 -2.827 -3.639 -8.068 1.00 53.40 C ATOM 36 NH1 ARG A 3 -1.586 -3.710 -7.609 1.00 24.54 N ATOM 37 NH2 ARG A 3 -3.182 -4.360 -9.123 1.00 72.53 N ATOM 0 H ARG A 3 -1.935 -1.037 -4.491 1.00 12.13 H new ATOM 0 HA ARG A 3 -3.695 -0.401 -2.467 1.00 71.12 H new ATOM 0 HB2 ARG A 3 -5.280 -0.069 -4.193 1.00 60.12 H new ATOM 0 HB3 ARG A 3 -3.726 0.236 -4.943 1.00 60.12 H new ATOM 0 HG2 ARG A 3 -5.144 -2.444 -5.119 1.00 4.22 H new ATOM 0 HG3 ARG A 3 -5.376 -1.163 -6.292 1.00 4.22 H new ATOM 0 HD2 ARG A 3 -2.844 -1.143 -6.627 1.00 52.10 H new ATOM 0 HD3 ARG A 3 -2.768 -2.580 -5.627 1.00 52.10 H new ATOM 0 HE ARG A 3 -4.661 -2.815 -7.852 1.00 61.44 H new ATOM 0 HH11 ARG A 3 -1.310 -3.156 -6.798 1.00 24.54 H new ATOM 0 HH12 ARG A 3 -0.907 -4.318 -8.066 1.00 24.54 H new ATOM 0 HH21 ARG A 3 -4.136 -4.307 -9.479 1.00 72.53 H new ATOM 0 HH22 ARG A 3 -2.501 -4.967 -9.578 1.00 72.53 H new ATOM 51 N GLY A 4 -3.872 -3.539 -3.342 1.00 74.25 N ATOM 52 CA GLY A 4 -4.465 -4.815 -2.986 1.00 53.02 C ATOM 53 C GLY A 4 -3.493 -5.724 -2.262 1.00 24.22 C ATOM 54 O GLY A 4 -2.603 -6.310 -2.879 1.00 41.20 O ATOM 0 H GLY A 4 -3.087 -3.597 -3.991 1.00 74.25 H new ATOM 0 HA2 GLY A 4 -5.337 -4.643 -2.354 1.00 53.02 H new ATOM 0 HA3 GLY A 4 -4.819 -5.312 -3.889 1.00 53.02 H new ATOM 58 N TRP A 5 -3.660 -5.842 -0.950 1.00 15.53 N ATOM 59 CA TRP A 5 -2.788 -6.685 -0.140 1.00 53.01 C ATOM 60 C TRP A 5 -3.594 -7.741 0.609 1.00 51.32 C ATOM 61 O TRP A 5 -3.666 -8.896 0.188 1.00 3.33 O ATOM 62 CB TRP A 5 -1.996 -5.831 0.852 1.00 74.42 C ATOM 63 CG TRP A 5 -0.702 -5.321 0.295 1.00 24.41 C ATOM 64 CD1 TRP A 5 -0.200 -4.057 0.415 1.00 44.04 C ATOM 65 CD2 TRP A 5 0.254 -6.064 -0.470 1.00 20.12 C ATOM 66 NE1 TRP A 5 1.011 -3.969 -0.230 1.00 54.21 N ATOM 67 CE2 TRP A 5 1.312 -5.187 -0.780 1.00 14.20 C ATOM 68 CE3 TRP A 5 0.320 -7.385 -0.921 1.00 44.10 C ATOM 69 CZ2 TRP A 5 2.419 -5.589 -1.521 1.00 63.51 C ATOM 70 CZ3 TRP A 5 1.420 -7.783 -1.657 1.00 3.02 C ATOM 71 CH2 TRP A 5 2.458 -6.888 -1.950 1.00 60.33 C ATOM 0 H TRP A 5 -4.392 -5.364 -0.424 1.00 15.53 H new ATOM 0 HA TRP A 5 -2.092 -7.192 -0.808 1.00 53.01 H new ATOM 0 HB2 TRP A 5 -2.609 -4.984 1.162 1.00 74.42 H new ATOM 0 HB3 TRP A 5 -1.791 -6.421 1.746 1.00 74.42 H new ATOM 0 HD1 TRP A 5 -0.683 -3.246 0.939 1.00 44.04 H new ATOM 0 HE1 TRP A 5 1.591 -3.132 -0.289 1.00 54.21 H new ATOM 0 HE3 TRP A 5 -0.474 -8.082 -0.698 1.00 44.10 H new ATOM 0 HZ2 TRP A 5 3.219 -4.900 -1.749 1.00 63.51 H new ATOM 0 HZ3 TRP A 5 1.481 -8.801 -2.012 1.00 3.02 H new ATOM 0 HH2 TRP A 5 3.305 -7.230 -2.526 1.00 60.33 H new ATOM 82 N LYS A 6 -4.200 -7.338 1.721 1.00 40.14 N ATOM 83 CA LYS A 6 -5.003 -8.249 2.528 1.00 4.31 C ATOM 84 C LYS A 6 -5.624 -9.340 1.662 1.00 23.12 C ATOM 85 O LYS A 6 -5.471 -10.529 1.942 1.00 62.34 O ATOM 86 CB LYS A 6 -6.102 -7.478 3.262 1.00 11.04 C ATOM 87 CG LYS A 6 -6.567 -6.233 2.527 1.00 11.00 C ATOM 88 CD LYS A 6 -7.734 -5.568 3.238 1.00 21.43 C ATOM 89 CE LYS A 6 -9.043 -6.290 2.956 1.00 42.21 C ATOM 90 NZ LYS A 6 -10.224 -5.450 3.299 1.00 30.52 N ATOM 0 H LYS A 6 -4.150 -6.386 2.084 1.00 40.14 H new ATOM 0 HA LYS A 6 -4.347 -8.721 3.260 1.00 4.31 H new ATOM 0 HB2 LYS A 6 -6.955 -8.138 3.417 1.00 11.04 H new ATOM 0 HB3 LYS A 6 -5.737 -7.192 4.248 1.00 11.04 H new ATOM 0 HG2 LYS A 6 -5.740 -5.528 2.445 1.00 11.00 H new ATOM 0 HG3 LYS A 6 -6.862 -6.498 1.512 1.00 11.00 H new ATOM 0 HD2 LYS A 6 -7.548 -5.556 4.312 1.00 21.43 H new ATOM 0 HD3 LYS A 6 -7.813 -4.530 2.916 1.00 21.43 H new ATOM 0 HE2 LYS A 6 -9.087 -6.565 1.902 1.00 42.21 H new ATOM 0 HE3 LYS A 6 -9.078 -7.217 3.529 1.00 42.21 H new ATOM 0 HZ1 LYS A 6 -11.097 -5.977 3.093 1.00 30.52 H new ATOM 0 HZ2 LYS A 6 -10.196 -5.208 4.310 1.00 30.52 H new ATOM 0 HZ3 LYS A 6 -10.205 -4.577 2.734 1.00 30.52 H new ATOM 104 N ARG A 7 -6.323 -8.928 0.610 1.00 12.11 N ATOM 105 CA ARG A 7 -6.967 -9.871 -0.297 1.00 2.05 C ATOM 106 C ARG A 7 -5.970 -10.410 -1.318 1.00 24.10 C ATOM 107 O ARG A 7 -5.528 -11.556 -1.226 1.00 51.33 O ATOM 108 CB ARG A 7 -8.138 -9.201 -1.016 1.00 54.34 C ATOM 109 CG ARG A 7 -8.874 -10.124 -1.973 1.00 71.34 C ATOM 110 CD ARG A 7 -9.487 -11.309 -1.244 1.00 21.35 C ATOM 111 NE ARG A 7 -9.059 -12.584 -1.814 1.00 33.02 N ATOM 112 CZ ARG A 7 -9.552 -13.088 -2.940 1.00 11.51 C ATOM 113 NH1 ARG A 7 -10.484 -12.427 -3.613 1.00 73.30 N ATOM 114 NH2 ARG A 7 -9.112 -14.254 -3.395 1.00 51.41 N ATOM 0 H ARG A 7 -6.458 -7.947 0.364 1.00 12.11 H new ATOM 0 HA ARG A 7 -7.343 -10.706 0.294 1.00 2.05 H new ATOM 0 HB2 ARG A 7 -8.842 -8.825 -0.274 1.00 54.34 H new ATOM 0 HB3 ARG A 7 -7.768 -8.338 -1.570 1.00 54.34 H new ATOM 0 HG2 ARG A 7 -9.657 -9.567 -2.487 1.00 71.34 H new ATOM 0 HG3 ARG A 7 -8.184 -10.483 -2.737 1.00 71.34 H new ATOM 0 HD2 ARG A 7 -9.208 -11.271 -0.191 1.00 21.35 H new ATOM 0 HD3 ARG A 7 -10.574 -11.239 -1.288 1.00 21.35 H new ATOM 0 HE ARG A 7 -8.342 -13.116 -1.321 1.00 33.02 H new ATOM 0 HH11 ARG A 7 -10.824 -11.530 -3.266 1.00 73.30 H new ATOM 0 HH12 ARG A 7 -10.861 -12.816 -4.477 1.00 73.30 H new ATOM 0 HH21 ARG A 7 -8.395 -14.764 -2.880 1.00 51.41 H new ATOM 0 HH22 ARG A 7 -9.491 -14.640 -4.260 1.00 51.41 H new ATOM 128 N LYS A 8 -5.619 -9.577 -2.292 1.00 0.45 N ATOM 129 CA LYS A 8 -4.674 -9.968 -3.331 1.00 3.54 C ATOM 130 C LYS A 8 -3.244 -9.957 -2.798 1.00 35.33 C ATOM 131 O LYS A 8 -2.703 -8.902 -2.467 1.00 43.34 O ATOM 132 CB LYS A 8 -4.788 -9.027 -4.533 1.00 22.24 C ATOM 133 CG LYS A 8 -6.130 -9.104 -5.240 1.00 0.04 C ATOM 134 CD LYS A 8 -6.073 -10.027 -6.445 1.00 51.24 C ATOM 135 CE LYS A 8 -7.101 -11.143 -6.342 1.00 21.21 C ATOM 136 NZ LYS A 8 -7.330 -11.810 -7.654 1.00 11.43 N ATOM 0 H LYS A 8 -5.975 -8.626 -2.383 1.00 0.45 H new ATOM 0 HA LYS A 8 -4.918 -10.982 -3.646 1.00 3.54 H new ATOM 0 HB2 LYS A 8 -4.621 -8.003 -4.199 1.00 22.24 H new ATOM 0 HB3 LYS A 8 -3.997 -9.263 -5.245 1.00 22.24 H new ATOM 0 HG2 LYS A 8 -6.889 -9.460 -4.544 1.00 0.04 H new ATOM 0 HG3 LYS A 8 -6.432 -8.106 -5.559 1.00 0.04 H new ATOM 0 HD2 LYS A 8 -6.249 -9.452 -7.354 1.00 51.24 H new ATOM 0 HD3 LYS A 8 -5.075 -10.457 -6.528 1.00 51.24 H new ATOM 0 HE2 LYS A 8 -6.764 -11.881 -5.614 1.00 21.21 H new ATOM 0 HE3 LYS A 8 -8.042 -10.737 -5.972 1.00 21.21 H new ATOM 0 HZ1 LYS A 8 -8.037 -12.564 -7.541 1.00 11.43 H new ATOM 0 HZ2 LYS A 8 -7.676 -11.112 -8.343 1.00 11.43 H new ATOM 0 HZ3 LYS A 8 -6.437 -12.220 -7.995 1.00 11.43 H new ATOM 150 N CYS A 9 -2.639 -11.137 -2.718 1.00 74.10 N ATOM 151 CA CYS A 9 -1.272 -11.263 -2.226 1.00 31.42 C ATOM 152 C CYS A 9 -0.345 -11.777 -3.323 1.00 3.45 C ATOM 153 O CYS A 9 0.079 -12.933 -3.321 1.00 11.41 O ATOM 154 CB CYS A 9 -1.227 -12.204 -1.021 1.00 64.30 C ATOM 155 SG CYS A 9 -2.074 -13.780 -1.282 1.00 54.24 S ATOM 0 H CYS A 9 -3.073 -12.020 -2.987 1.00 74.10 H new ATOM 0 HA CYS A 9 -0.929 -10.275 -1.919 1.00 31.42 H new ATOM 0 HB2 CYS A 9 -0.186 -12.401 -0.767 1.00 64.30 H new ATOM 0 HB3 CYS A 9 -1.675 -11.701 -0.164 1.00 64.30 H new ATOM 0 HG CYS A 9 -1.979 -14.507 -0.208 1.00 54.24 H new ATOM 161 N PRO A 10 -0.022 -10.898 -4.284 1.00 22.43 N ATOM 162 CA PRO A 10 0.858 -11.240 -5.405 1.00 72.44 C ATOM 163 C PRO A 10 2.304 -11.442 -4.967 1.00 44.32 C ATOM 164 O PRO A 10 2.985 -12.354 -5.438 1.00 43.32 O ATOM 165 CB PRO A 10 0.743 -10.025 -6.329 1.00 60.33 C ATOM 166 CG PRO A 10 0.363 -8.900 -5.430 1.00 21.11 C ATOM 167 CD PRO A 10 -0.490 -9.504 -4.349 1.00 52.10 C ATOM 0 HA PRO A 10 0.571 -12.180 -5.876 1.00 72.44 H new ATOM 0 HB2 PRO A 10 1.686 -9.824 -6.838 1.00 60.33 H new ATOM 0 HB3 PRO A 10 -0.009 -10.185 -7.102 1.00 60.33 H new ATOM 0 HG2 PRO A 10 1.247 -8.422 -5.008 1.00 21.11 H new ATOM 0 HG3 PRO A 10 -0.185 -8.132 -5.976 1.00 21.11 H new ATOM 0 HD2 PRO A 10 -0.356 -8.990 -3.397 1.00 52.10 H new ATOM 0 HD3 PRO A 10 -1.550 -9.447 -4.595 1.00 52.10 H new ATOM 175 N LEU A 11 2.768 -10.586 -4.063 1.00 43.24 N ATOM 176 CA LEU A 11 4.135 -10.670 -3.561 1.00 22.13 C ATOM 177 C LEU A 11 4.148 -10.885 -2.051 1.00 12.55 C ATOM 178 O LEU A 11 4.355 -12.000 -1.573 1.00 65.20 O ATOM 179 CB LEU A 11 4.909 -9.398 -3.913 1.00 75.31 C ATOM 180 CG LEU A 11 4.128 -8.328 -4.676 1.00 54.31 C ATOM 181 CD1 LEU A 11 4.843 -6.988 -4.598 1.00 51.10 C ATOM 182 CD2 LEU A 11 3.929 -8.744 -6.126 1.00 72.41 C ATOM 0 H LEU A 11 2.218 -9.826 -3.663 1.00 43.24 H new ATOM 0 HA LEU A 11 4.618 -11.524 -4.036 1.00 22.13 H new ATOM 0 HB2 LEU A 11 5.283 -8.957 -2.989 1.00 75.31 H new ATOM 0 HB3 LEU A 11 5.778 -9.678 -4.508 1.00 75.31 H new ATOM 0 HG LEU A 11 3.148 -8.222 -4.212 1.00 54.31 H new ATOM 0 HD11 LEU A 11 4.272 -6.239 -5.147 1.00 51.10 H new ATOM 0 HD12 LEU A 11 4.933 -6.684 -3.555 1.00 51.10 H new ATOM 0 HD13 LEU A 11 5.837 -7.080 -5.036 1.00 51.10 H new ATOM 0 HD21 LEU A 11 3.371 -7.970 -6.653 1.00 72.41 H new ATOM 0 HD22 LEU A 11 4.900 -8.880 -6.602 1.00 72.41 H new ATOM 0 HD23 LEU A 11 3.373 -9.681 -6.163 1.00 72.41 H new ATOM 194 N PHE A 12 3.922 -9.809 -1.304 1.00 1.15 N ATOM 195 CA PHE A 12 3.906 -9.879 0.153 1.00 61.20 C ATOM 196 C PHE A 12 2.574 -9.383 0.707 1.00 51.51 C ATOM 197 O PHE A 12 2.422 -8.204 1.024 1.00 53.42 O ATOM 198 CB PHE A 12 5.054 -9.053 0.737 1.00 20.32 C ATOM 199 CG PHE A 12 5.670 -8.102 -0.248 1.00 51.32 C ATOM 200 CD1 PHE A 12 5.134 -6.838 -0.439 1.00 62.31 C ATOM 201 CD2 PHE A 12 6.784 -8.471 -0.984 1.00 44.11 C ATOM 202 CE1 PHE A 12 5.699 -5.960 -1.345 1.00 13.01 C ATOM 203 CE2 PHE A 12 7.353 -7.597 -1.891 1.00 4.21 C ATOM 204 CZ PHE A 12 6.809 -6.340 -2.072 1.00 63.34 C ATOM 0 H PHE A 12 3.747 -8.878 -1.683 1.00 1.15 H new ATOM 0 HA PHE A 12 4.034 -10.922 0.443 1.00 61.20 H new ATOM 0 HB2 PHE A 12 4.686 -8.488 1.593 1.00 20.32 H new ATOM 0 HB3 PHE A 12 5.825 -9.728 1.108 1.00 20.32 H new ATOM 0 HD1 PHE A 12 4.265 -6.536 0.127 1.00 62.31 H new ATOM 0 HD2 PHE A 12 7.213 -9.453 -0.848 1.00 44.11 H new ATOM 0 HE1 PHE A 12 5.272 -4.978 -1.484 1.00 13.01 H new ATOM 0 HE2 PHE A 12 8.222 -7.896 -2.458 1.00 4.21 H new ATOM 0 HZ PHE A 12 7.251 -5.656 -2.781 1.00 63.34 H new ATOM 214 N GLY A 13 1.611 -10.292 0.820 1.00 34.10 N ATOM 215 CA GLY A 13 0.303 -9.928 1.335 1.00 65.23 C ATOM 216 C GLY A 13 0.171 -10.193 2.821 1.00 24.04 C ATOM 217 O GLY A 13 -0.859 -9.893 3.424 1.00 33.13 O ATOM 0 H GLY A 13 1.713 -11.274 0.564 1.00 34.10 H new ATOM 0 HA2 GLY A 13 0.120 -8.871 1.140 1.00 65.23 H new ATOM 0 HA3 GLY A 13 -0.464 -10.488 0.800 1.00 65.23 H new ATOM 221 N LYS A 14 1.217 -10.758 3.415 1.00 30.51 N ATOM 222 CA LYS A 14 1.215 -11.065 4.841 1.00 53.04 C ATOM 223 C LYS A 14 1.115 -9.789 5.671 1.00 23.52 C ATOM 224 O LYS A 14 0.376 -9.733 6.653 1.00 4.32 O ATOM 225 CB LYS A 14 2.481 -11.836 5.220 1.00 44.44 C ATOM 226 CG LYS A 14 3.766 -11.111 4.855 1.00 32.44 C ATOM 227 CD LYS A 14 4.976 -12.020 4.990 1.00 71.54 C ATOM 228 CE LYS A 14 5.072 -12.996 3.827 1.00 41.15 C ATOM 229 NZ LYS A 14 6.093 -14.052 4.071 1.00 31.03 N ATOM 0 H LYS A 14 2.078 -11.013 2.931 1.00 30.51 H new ATOM 0 HA LYS A 14 0.344 -11.685 5.053 1.00 53.04 H new ATOM 0 HB2 LYS A 14 2.473 -12.026 6.293 1.00 44.44 H new ATOM 0 HB3 LYS A 14 2.468 -12.807 4.724 1.00 44.44 H new ATOM 0 HG2 LYS A 14 3.699 -10.743 3.831 1.00 32.44 H new ATOM 0 HG3 LYS A 14 3.890 -10.241 5.500 1.00 32.44 H new ATOM 0 HD2 LYS A 14 5.883 -11.417 5.036 1.00 71.54 H new ATOM 0 HD3 LYS A 14 4.914 -12.574 5.927 1.00 71.54 H new ATOM 0 HE2 LYS A 14 4.100 -13.462 3.663 1.00 41.15 H new ATOM 0 HE3 LYS A 14 5.323 -12.452 2.916 1.00 41.15 H new ATOM 0 HZ1 LYS A 14 6.127 -14.697 3.256 1.00 31.03 H new ATOM 0 HZ2 LYS A 14 7.025 -13.610 4.203 1.00 31.03 H new ATOM 0 HZ3 LYS A 14 5.840 -14.588 4.926 1.00 31.03 H new