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= -0.0893 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 1.227 -1.711 -2.563 1.00 33.33 N ATOM 18 CA ALA A 2 0.586 -2.477 -3.624 1.00 74.51 C ATOM 19 C ALA A 2 -0.932 -2.350 -3.553 1.00 73.01 C ATOM 20 O ALA A 2 -1.546 -2.687 -2.541 1.00 33.32 O ATOM 21 CB ALA A 2 0.999 -3.940 -3.543 1.00 52.41 C ATOM 0 HA ALA A 2 0.914 -2.070 -4.580 1.00 74.51 H new ATOM 0 HB1 ALA A 2 0.513 -4.500 -4.342 1.00 52.41 H new ATOM 0 HB2 ALA A 2 2.081 -4.019 -3.651 1.00 52.41 H new ATOM 0 HB3 ALA A 2 0.700 -4.350 -2.578 1.00 52.41 H new ATOM 27 N ARG A 3 -1.532 -1.861 -4.634 1.00 5.33 N ATOM 28 CA ARG A 3 -2.978 -1.687 -4.693 1.00 1.04 C ATOM 29 C ARG A 3 -3.697 -2.949 -4.225 1.00 65.21 C ATOM 30 O ARG A 3 -4.785 -2.881 -3.655 1.00 63.31 O ATOM 31 CB ARG A 3 -3.413 -1.337 -6.117 1.00 33.22 C ATOM 32 CG ARG A 3 -3.501 -2.542 -7.040 1.00 11.50 C ATOM 33 CD ARG A 3 -3.340 -2.139 -8.498 1.00 24.15 C ATOM 34 NE ARG A 3 -4.551 -1.523 -9.033 1.00 21.33 N ATOM 35 CZ ARG A 3 -5.661 -2.200 -9.306 1.00 23.55 C ATOM 36 NH1 ARG A 3 -5.712 -3.508 -9.094 1.00 71.30 N ATOM 37 NH2 ARG A 3 -6.722 -1.569 -9.791 1.00 32.24 N ATOM 0 H ARG A 3 -1.038 -1.578 -5.481 1.00 5.33 H new ATOM 0 HA ARG A 3 -3.248 -0.868 -4.026 1.00 1.04 H new ATOM 0 HB2 ARG A 3 -4.385 -0.846 -6.081 1.00 33.22 H new ATOM 0 HB3 ARG A 3 -2.709 -0.619 -6.537 1.00 33.22 H new ATOM 0 HG2 ARG A 3 -2.729 -3.263 -6.773 1.00 11.50 H new ATOM 0 HG3 ARG A 3 -4.462 -3.038 -6.902 1.00 11.50 H new ATOM 0 HD2 ARG A 3 -2.507 -1.442 -8.591 1.00 24.15 H new ATOM 0 HD3 ARG A 3 -3.088 -3.018 -9.091 1.00 24.15 H new ATOM 0 HE ARG A 3 -4.544 -0.518 -9.207 1.00 21.33 H new ATOM 0 HH11 ARG A 3 -4.898 -3.996 -8.721 1.00 71.30 H new ATOM 0 HH12 ARG A 3 -6.565 -4.026 -9.304 1.00 71.30 H new ATOM 0 HH21 ARG A 3 -6.686 -0.563 -9.955 1.00 32.24 H new ATOM 0 HH22 ARG A 3 -7.574 -2.090 -10.000 1.00 32.24 H new ATOM 51 N GLY A 4 -3.080 -4.101 -4.471 1.00 64.12 N ATOM 52 CA GLY A 4 -3.675 -5.362 -4.070 1.00 30.23 C ATOM 53 C GLY A 4 -2.826 -6.109 -3.060 1.00 62.04 C ATOM 54 O GLY A 4 -1.770 -6.641 -3.401 1.00 64.42 O ATOM 0 H GLY A 4 -2.178 -4.183 -4.941 1.00 64.12 H new ATOM 0 HA2 GLY A 4 -4.661 -5.176 -3.644 1.00 30.23 H new ATOM 0 HA3 GLY A 4 -3.821 -5.988 -4.951 1.00 30.23 H new ATOM 58 N TRP A 5 -3.286 -6.147 -1.815 1.00 75.24 N ATOM 59 CA TRP A 5 -2.560 -6.833 -0.753 1.00 32.14 C ATOM 60 C TRP A 5 -3.443 -7.876 -0.075 1.00 42.43 C ATOM 61 O TRP A 5 -3.356 -9.067 -0.375 1.00 10.31 O ATOM 62 CB TRP A 5 -2.055 -5.825 0.281 1.00 34.00 C ATOM 63 CG TRP A 5 -0.714 -5.248 -0.058 1.00 31.34 C ATOM 64 CD1 TRP A 5 -0.339 -3.938 0.033 1.00 23.31 C ATOM 65 CD2 TRP A 5 0.428 -5.962 -0.543 1.00 21.44 C ATOM 66 NE1 TRP A 5 0.968 -3.795 -0.366 1.00 62.14 N ATOM 67 CE2 TRP A 5 1.461 -5.022 -0.724 1.00 23.24 C ATOM 68 CE3 TRP A 5 0.679 -7.305 -0.840 1.00 4.44 C ATOM 69 CZ2 TRP A 5 2.723 -5.383 -1.189 1.00 72.31 C ATOM 70 CZ3 TRP A 5 1.932 -7.661 -1.302 1.00 32.32 C ATOM 71 CH2 TRP A 5 2.941 -6.704 -1.472 1.00 70.22 C ATOM 0 H TRP A 5 -4.158 -5.711 -1.516 1.00 75.24 H new ATOM 0 HA TRP A 5 -1.707 -7.342 -1.201 1.00 32.14 H new ATOM 0 HB2 TRP A 5 -2.779 -5.015 0.372 1.00 34.00 H new ATOM 0 HB3 TRP A 5 -1.998 -6.312 1.255 1.00 34.00 H new ATOM 0 HD1 TRP A 5 -0.976 -3.133 0.369 1.00 23.31 H new ATOM 0 HE1 TRP A 5 1.487 -2.917 -0.392 1.00 62.14 H new ATOM 0 HE3 TRP A 5 -0.092 -8.050 -0.711 1.00 4.44 H new ATOM 0 HZ2 TRP A 5 3.502 -4.647 -1.322 1.00 72.31 H new ATOM 0 HZ3 TRP A 5 2.137 -8.695 -1.536 1.00 32.32 H new ATOM 0 HH2 TRP A 5 3.910 -7.015 -1.834 1.00 70.22 H new ATOM 82 N LYS A 6 -4.293 -7.421 0.839 1.00 3.03 N ATOM 83 CA LYS A 6 -5.193 -8.314 1.559 1.00 71.02 C ATOM 84 C LYS A 6 -5.548 -9.530 0.709 1.00 43.24 C ATOM 85 O LYS A 6 -5.056 -10.632 0.950 1.00 31.40 O ATOM 86 CB LYS A 6 -6.469 -7.570 1.961 1.00 64.21 C ATOM 87 CG LYS A 6 -7.292 -8.298 3.009 1.00 12.23 C ATOM 88 CD LYS A 6 -7.336 -7.527 4.318 1.00 53.32 C ATOM 89 CE LYS A 6 -7.241 -8.458 5.517 1.00 54.31 C ATOM 90 NZ LYS A 6 -7.248 -7.708 6.803 1.00 2.43 N ATOM 0 H LYS A 6 -4.378 -6.438 1.099 1.00 3.03 H new ATOM 0 HA LYS A 6 -4.681 -8.658 2.458 1.00 71.02 H new ATOM 0 HB2 LYS A 6 -6.200 -6.585 2.342 1.00 64.21 H new ATOM 0 HB3 LYS A 6 -7.083 -7.413 1.074 1.00 64.21 H new ATOM 0 HG2 LYS A 6 -8.306 -8.446 2.638 1.00 12.23 H new ATOM 0 HG3 LYS A 6 -6.869 -9.287 3.182 1.00 12.23 H new ATOM 0 HD2 LYS A 6 -6.515 -6.810 4.347 1.00 53.32 H new ATOM 0 HD3 LYS A 6 -8.262 -6.954 4.373 1.00 53.32 H new ATOM 0 HE2 LYS A 6 -8.076 -9.158 5.500 1.00 54.31 H new ATOM 0 HE3 LYS A 6 -6.328 -9.049 5.446 1.00 54.31 H new ATOM 0 HZ1 LYS A 6 -7.182 -8.378 7.596 1.00 2.43 H new ATOM 0 HZ2 LYS A 6 -6.437 -7.058 6.830 1.00 2.43 H new ATOM 0 HZ3 LYS A 6 -8.131 -7.164 6.883 1.00 2.43 H new ATOM 104 N ARG A 7 -6.402 -9.321 -0.288 1.00 12.34 N ATOM 105 CA ARG A 7 -6.822 -10.400 -1.173 1.00 43.15 C ATOM 106 C ARG A 7 -5.698 -10.784 -2.132 1.00 32.52 C ATOM 107 O ARG A 7 -5.347 -11.958 -2.255 1.00 4.02 O ATOM 108 CB ARG A 7 -8.063 -9.985 -1.966 1.00 4.30 C ATOM 109 CG ARG A 7 -9.275 -9.702 -1.094 1.00 74.15 C ATOM 110 CD ARG A 7 -10.174 -10.923 -0.978 1.00 75.02 C ATOM 111 NE ARG A 7 -11.339 -10.831 -1.855 1.00 2.21 N ATOM 112 CZ ARG A 7 -12.101 -11.870 -2.176 1.00 61.33 C ATOM 113 NH1 ARG A 7 -11.823 -13.074 -1.695 1.00 71.23 N ATOM 114 NH2 ARG A 7 -13.144 -11.707 -2.980 1.00 41.52 N ATOM 0 H ARG A 7 -6.816 -8.414 -0.503 1.00 12.34 H new ATOM 0 HA ARG A 7 -7.065 -11.267 -0.558 1.00 43.15 H new ATOM 0 HB2 ARG A 7 -7.830 -9.095 -2.550 1.00 4.30 H new ATOM 0 HB3 ARG A 7 -8.312 -10.775 -2.675 1.00 4.30 H new ATOM 0 HG2 ARG A 7 -8.947 -9.395 -0.101 1.00 74.15 H new ATOM 0 HG3 ARG A 7 -9.841 -8.871 -1.514 1.00 74.15 H new ATOM 0 HD2 ARG A 7 -9.603 -11.818 -1.226 1.00 75.02 H new ATOM 0 HD3 ARG A 7 -10.505 -11.032 0.055 1.00 75.02 H new ATOM 0 HE ARG A 7 -11.580 -9.919 -2.242 1.00 2.21 H new ATOM 0 HH11 ARG A 7 -11.022 -13.204 -1.077 1.00 71.23 H new ATOM 0 HH12 ARG A 7 -12.410 -13.870 -1.943 1.00 71.23 H new ATOM 0 HH21 ARG A 7 -13.361 -10.783 -3.352 1.00 41.52 H new ATOM 0 HH22 ARG A 7 -13.728 -12.506 -3.226 1.00 41.52 H new ATOM 128 N LYS A 8 -5.139 -9.788 -2.809 1.00 44.04 N ATOM 129 CA LYS A 8 -4.055 -10.020 -3.756 1.00 45.15 C ATOM 130 C LYS A 8 -2.707 -10.058 -3.042 1.00 72.54 C ATOM 131 O LYS A 8 -2.184 -9.023 -2.628 1.00 61.40 O ATOM 132 CB LYS A 8 -4.044 -8.928 -4.829 1.00 33.21 C ATOM 133 CG LYS A 8 -4.712 -9.345 -6.128 1.00 32.33 C ATOM 134 CD LYS A 8 -6.190 -8.990 -6.134 1.00 23.40 C ATOM 135 CE LYS A 8 -7.054 -10.206 -6.434 1.00 5.10 C ATOM 136 NZ LYS A 8 -8.477 -9.832 -6.660 1.00 33.31 N ATOM 0 H LYS A 8 -5.419 -8.811 -2.720 1.00 44.04 H new ATOM 0 HA LYS A 8 -4.223 -10.987 -4.231 1.00 45.15 H new ATOM 0 HB2 LYS A 8 -4.547 -8.043 -4.440 1.00 33.21 H new ATOM 0 HB3 LYS A 8 -3.012 -8.644 -5.036 1.00 33.21 H new ATOM 0 HG2 LYS A 8 -4.216 -8.856 -6.967 1.00 32.33 H new ATOM 0 HG3 LYS A 8 -4.594 -10.419 -6.270 1.00 32.33 H new ATOM 0 HD2 LYS A 8 -6.469 -8.574 -5.166 1.00 23.40 H new ATOM 0 HD3 LYS A 8 -6.377 -8.217 -6.879 1.00 23.40 H new ATOM 0 HE2 LYS A 8 -6.668 -10.717 -7.316 1.00 5.10 H new ATOM 0 HE3 LYS A 8 -6.991 -10.910 -5.604 1.00 5.10 H new ATOM 0 HZ1 LYS A 8 -9.033 -10.688 -6.861 1.00 33.31 H new ATOM 0 HZ2 LYS A 8 -8.853 -9.367 -5.809 1.00 33.31 H new ATOM 0 HZ3 LYS A 8 -8.540 -9.180 -7.468 1.00 33.31 H new ATOM 150 N CYS A 9 -2.151 -11.257 -2.903 1.00 43.54 N ATOM 151 CA CYS A 9 -0.863 -11.429 -2.240 1.00 32.22 C ATOM 152 C CYS A 9 0.188 -11.943 -3.218 1.00 71.41 C ATOM 153 O CYS A 9 0.665 -13.074 -3.117 1.00 43.31 O ATOM 154 CB CYS A 9 -0.998 -12.396 -1.063 1.00 34.22 C ATOM 155 SG CYS A 9 -1.803 -13.960 -1.481 1.00 71.51 S ATOM 0 H CYS A 9 -2.571 -12.123 -3.240 1.00 43.54 H new ATOM 0 HA CYS A 9 -0.541 -10.457 -1.867 1.00 32.22 H new ATOM 0 HB2 CYS A 9 -0.006 -12.606 -0.663 1.00 34.22 H new ATOM 0 HB3 CYS A 9 -1.565 -11.909 -0.270 1.00 34.22 H new ATOM 0 HG CYS A 9 -1.869 -14.711 -0.422 1.00 71.51 H new ATOM 161 N PRO A 10 0.557 -11.096 -4.190 1.00 2.33 N ATOM 162 CA PRO A 10 1.555 -11.443 -5.206 1.00 51.21 C ATOM 163 C PRO A 10 2.962 -11.546 -4.626 1.00 55.54 C ATOM 164 O PRO A 10 3.743 -12.413 -5.018 1.00 25.13 O ATOM 165 CB PRO A 10 1.469 -10.281 -6.199 1.00 2.43 C ATOM 166 CG PRO A 10 0.951 -9.136 -5.398 1.00 63.00 C ATOM 167 CD PRO A 10 0.030 -9.733 -4.371 1.00 13.24 C ATOM 0 HA PRO A 10 1.360 -12.418 -5.652 1.00 51.21 H new ATOM 0 HB2 PRO A 10 2.445 -10.054 -6.629 1.00 2.43 H new ATOM 0 HB3 PRO A 10 0.803 -10.518 -7.029 1.00 2.43 H new ATOM 0 HG2 PRO A 10 1.767 -8.592 -4.922 1.00 63.00 H new ATOM 0 HG3 PRO A 10 0.421 -8.425 -6.031 1.00 63.00 H new ATOM 0 HD2 PRO A 10 0.048 -9.168 -3.439 1.00 13.24 H new ATOM 0 HD3 PRO A 10 -1.004 -9.745 -4.717 1.00 13.24 H new ATOM 175 N LEU A 11 3.278 -10.656 -3.692 1.00 14.10 N ATOM 176 CA LEU A 11 4.591 -10.647 -3.057 1.00 41.22 C ATOM 177 C LEU A 11 4.469 -10.844 -1.550 1.00 32.53 C ATOM 178 O LEU A 11 4.646 -11.952 -1.042 1.00 35.01 O ATOM 179 CB LEU A 11 5.313 -9.331 -3.354 1.00 25.43 C ATOM 180 CG LEU A 11 4.559 -8.335 -4.234 1.00 15.43 C ATOM 181 CD1 LEU A 11 5.203 -6.959 -4.156 1.00 60.33 C ATOM 182 CD2 LEU A 11 4.512 -8.823 -5.674 1.00 71.41 C ATOM 0 H LEU A 11 2.643 -9.931 -3.358 1.00 14.10 H new ATOM 0 HA LEU A 11 5.171 -11.474 -3.467 1.00 41.22 H new ATOM 0 HB2 LEU A 11 5.544 -8.845 -2.406 1.00 25.43 H new ATOM 0 HB3 LEU A 11 6.264 -9.562 -3.834 1.00 25.43 H new ATOM 0 HG LEU A 11 3.536 -8.256 -3.865 1.00 15.43 H new ATOM 0 HD11 LEU A 11 4.652 -6.263 -4.789 1.00 60.33 H new ATOM 0 HD12 LEU A 11 5.183 -6.606 -3.125 1.00 60.33 H new ATOM 0 HD13 LEU A 11 6.236 -7.021 -4.498 1.00 60.33 H new ATOM 0 HD21 LEU A 11 3.971 -8.101 -6.285 1.00 71.41 H new ATOM 0 HD22 LEU A 11 5.528 -8.932 -6.054 1.00 71.41 H new ATOM 0 HD23 LEU A 11 4.004 -9.786 -5.715 1.00 71.41 H new ATOM 194 N PHE A 12 4.163 -9.764 -0.839 1.00 42.34 N ATOM 195 CA PHE A 12 4.016 -9.818 0.610 1.00 34.34 C ATOM 196 C PHE A 12 2.618 -9.376 1.032 1.00 55.52 C ATOM 197 O PHE A 12 2.420 -8.245 1.475 1.00 33.11 O ATOM 198 CB PHE A 12 5.067 -8.935 1.285 1.00 65.40 C ATOM 199 CG PHE A 12 5.634 -7.880 0.379 1.00 1.32 C ATOM 200 CD1 PHE A 12 6.604 -8.199 -0.557 1.00 71.34 C ATOM 201 CD2 PHE A 12 5.197 -6.567 0.465 1.00 64.52 C ATOM 202 CE1 PHE A 12 7.127 -7.230 -1.393 1.00 22.23 C ATOM 203 CE2 PHE A 12 5.717 -5.594 -0.368 1.00 74.40 C ATOM 204 CZ PHE A 12 6.684 -5.926 -1.297 1.00 54.10 C ATOM 0 H PHE A 12 4.012 -8.840 -1.244 1.00 42.34 H new ATOM 0 HA PHE A 12 4.163 -10.851 0.926 1.00 34.34 H new ATOM 0 HB2 PHE A 12 4.621 -8.454 2.155 1.00 65.40 H new ATOM 0 HB3 PHE A 12 5.879 -9.564 1.650 1.00 65.40 H new ATOM 0 HD1 PHE A 12 6.956 -9.217 -0.635 1.00 71.34 H new ATOM 0 HD2 PHE A 12 4.442 -6.302 1.191 1.00 64.52 H new ATOM 0 HE1 PHE A 12 7.881 -7.493 -2.120 1.00 22.23 H new ATOM 0 HE2 PHE A 12 5.367 -4.575 -0.293 1.00 74.40 H new ATOM 0 HZ PHE A 12 7.093 -5.167 -1.947 1.00 54.10 H new ATOM 214 N GLY A 13 1.650 -10.276 0.889 1.00 33.12 N ATOM 215 CA GLY A 13 0.282 -9.960 1.258 1.00 22.24 C ATOM 216 C GLY A 13 -0.007 -10.255 2.717 1.00 53.41 C ATOM 217 O GLY A 13 -1.127 -10.055 3.188 1.00 32.41 O ATOM 0 H GLY A 13 1.789 -11.218 0.524 1.00 33.12 H new ATOM 0 HA2 GLY A 13 0.089 -8.906 1.058 1.00 22.24 H new ATOM 0 HA3 GLY A 13 -0.402 -10.533 0.632 1.00 22.24 H new ATOM 221 N LYS A 14 1.004 -10.732 3.434 1.00 31.15 N ATOM 222 CA LYS A 14 0.854 -11.056 4.848 1.00 12.53 C ATOM 223 C LYS A 14 0.578 -9.799 5.668 1.00 42.23 C ATOM 224 O LYS A 14 -0.251 -9.808 6.576 1.00 13.01 O ATOM 225 CB LYS A 14 2.113 -11.751 5.370 1.00 61.32 C ATOM 226 CG LYS A 14 3.381 -10.936 5.181 1.00 72.43 C ATOM 227 CD LYS A 14 4.621 -11.748 5.516 1.00 72.21 C ATOM 228 CE LYS A 14 4.916 -12.784 4.442 1.00 44.44 C ATOM 229 NZ LYS A 14 6.226 -12.536 3.778 1.00 3.01 N ATOM 0 H LYS A 14 1.937 -10.903 3.059 1.00 31.15 H new ATOM 0 HA LYS A 14 0.004 -11.731 4.952 1.00 12.53 H new ATOM 0 HB2 LYS A 14 1.985 -11.967 6.431 1.00 61.32 H new ATOM 0 HB3 LYS A 14 2.227 -12.708 4.861 1.00 61.32 H new ATOM 0 HG2 LYS A 14 3.441 -10.588 4.150 1.00 72.43 H new ATOM 0 HG3 LYS A 14 3.343 -10.050 5.815 1.00 72.43 H new ATOM 0 HD2 LYS A 14 5.476 -11.081 5.624 1.00 72.21 H new ATOM 0 HD3 LYS A 14 4.483 -12.246 6.475 1.00 72.21 H new ATOM 0 HE2 LYS A 14 4.917 -13.779 4.887 1.00 44.44 H new ATOM 0 HE3 LYS A 14 4.122 -12.770 3.696 1.00 44.44 H new ATOM 0 HZ1 LYS A 14 6.391 -13.263 3.053 1.00 3.01 H new ATOM 0 HZ2 LYS A 14 6.216 -11.597 3.331 1.00 3.01 H new ATOM 0 HZ3 LYS A 14 6.987 -12.575 4.486 1.00 3.01 H new