USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=3 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+ -151:sc= 0.63 (180deg=-0.136) USER MOD Single : A 6 LYS NZ :NH3+ -153:sc= -0.103 (180deg=-0.478) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot -57:sc= 0.0479 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.294 -0.568 0.066 1.00 3.22 N ATOM 2 CA VAL A 1 2.025 -0.671 -1.191 1.00 45.50 C ATOM 3 C VAL A 1 3.066 0.437 -1.314 1.00 21.25 C ATOM 4 O VAL A 1 4.231 0.177 -1.612 1.00 44.21 O ATOM 5 CB VAL A 1 1.074 -0.602 -2.401 1.00 24.34 C ATOM 6 CG1 VAL A 1 1.849 -0.768 -3.699 1.00 70.41 C ATOM 7 CG2 VAL A 1 -0.015 -1.657 -2.281 1.00 60.44 C ATOM 0 H1 VAL A 1 0.981 -1.514 0.364 1.00 3.22 H new ATOM 0 H2 VAL A 1 1.914 -0.163 0.796 1.00 3.22 H new ATOM 0 H3 VAL A 1 0.465 0.046 -0.064 1.00 3.22 H new ATOM 0 HA VAL A 1 2.527 -1.639 -1.187 1.00 45.50 H new ATOM 0 HB VAL A 1 0.599 0.379 -2.414 1.00 24.34 H new ATOM 0 HG11 VAL A 1 1.161 -0.717 -4.543 1.00 70.41 H new ATOM 0 HG12 VAL A 1 2.589 0.028 -3.785 1.00 70.41 H new ATOM 0 HG13 VAL A 1 2.353 -1.734 -3.701 1.00 70.41 H new ATOM 0 HG21 VAL A 1 -0.678 -1.595 -3.144 1.00 60.44 H new ATOM 0 HG22 VAL A 1 0.440 -2.647 -2.244 1.00 60.44 H new ATOM 0 HG23 VAL A 1 -0.588 -1.486 -1.370 1.00 60.44 H new ATOM 17 N ALA A 2 2.637 1.673 -1.080 1.00 61.14 N ATOM 18 CA ALA A 2 3.532 2.820 -1.162 1.00 42.30 C ATOM 19 C ALA A 2 3.596 3.563 0.168 1.00 34.03 C ATOM 20 O ALA A 2 4.087 3.031 1.164 1.00 45.41 O ATOM 21 CB ALA A 2 3.086 3.760 -2.272 1.00 70.15 C ATOM 0 H ALA A 2 1.675 1.905 -0.832 1.00 61.14 H new ATOM 0 HA ALA A 2 4.532 2.453 -1.392 1.00 42.30 H new ATOM 0 HB1 ALA A 2 3.764 4.612 -2.321 1.00 70.15 H new ATOM 0 HB2 ALA A 2 3.099 3.230 -3.225 1.00 70.15 H new ATOM 0 HB3 ALA A 2 2.075 4.112 -2.066 1.00 70.15 H new ATOM 27 N ARG A 3 3.096 4.794 0.178 1.00 54.33 N ATOM 28 CA ARG A 3 3.097 5.610 1.386 1.00 44.42 C ATOM 29 C ARG A 3 1.680 6.039 1.755 1.00 62.04 C ATOM 30 O ARG A 3 1.354 6.194 2.931 1.00 74.45 O ATOM 31 CB ARG A 3 3.981 6.844 1.192 1.00 54.41 C ATOM 32 CG ARG A 3 3.554 7.721 0.026 1.00 44.31 C ATOM 33 CD ARG A 3 4.708 8.571 -0.483 1.00 65.44 C ATOM 34 NE ARG A 3 4.242 9.757 -1.196 1.00 61.23 N ATOM 35 CZ ARG A 3 5.014 10.805 -1.463 1.00 73.30 C ATOM 36 NH1 ARG A 3 6.283 10.813 -1.078 1.00 75.24 N ATOM 37 NH2 ARG A 3 4.517 11.847 -2.116 1.00 54.13 N ATOM 0 H ARG A 3 2.685 5.248 -0.637 1.00 54.33 H new ATOM 0 HA ARG A 3 3.499 5.007 2.201 1.00 44.42 H new ATOM 0 HB2 ARG A 3 3.968 7.438 2.106 1.00 54.41 H new ATOM 0 HB3 ARG A 3 5.011 6.522 1.036 1.00 54.41 H new ATOM 0 HG2 ARG A 3 3.177 7.095 -0.783 1.00 44.31 H new ATOM 0 HG3 ARG A 3 2.734 8.368 0.337 1.00 44.31 H new ATOM 0 HD2 ARG A 3 5.332 8.875 0.357 1.00 65.44 H new ATOM 0 HD3 ARG A 3 5.334 7.973 -1.145 1.00 65.44 H new ATOM 0 HE ARG A 3 3.271 9.782 -1.506 1.00 61.23 H new ATOM 0 HH11 ARG A 3 6.669 10.013 -0.576 1.00 75.24 H new ATOM 0 HH12 ARG A 3 6.873 11.619 -1.284 1.00 75.24 H new ATOM 0 HH21 ARG A 3 3.541 11.844 -2.414 1.00 54.13 H new ATOM 0 HH22 ARG A 3 5.110 12.651 -2.320 1.00 54.13 H new ATOM 51 N GLY A 4 0.842 6.230 0.740 1.00 21.10 N ATOM 52 CA GLY A 4 -0.530 6.639 0.978 1.00 3.41 C ATOM 53 C GLY A 4 -1.356 5.548 1.630 1.00 43.31 C ATOM 54 O GLY A 4 -2.495 5.781 2.034 1.00 70.11 O ATOM 0 H GLY A 4 1.089 6.109 -0.242 1.00 21.10 H new ATOM 0 HA2 GLY A 4 -0.537 7.524 1.614 1.00 3.41 H new ATOM 0 HA3 GLY A 4 -0.991 6.923 0.032 1.00 3.41 H new ATOM 58 N TRP A 5 -0.782 4.355 1.731 1.00 3.02 N ATOM 59 CA TRP A 5 -1.474 3.223 2.337 1.00 1.22 C ATOM 60 C TRP A 5 -1.460 3.328 3.858 1.00 34.22 C ATOM 61 O TRP A 5 -1.309 2.326 4.558 1.00 2.53 O ATOM 62 CB TRP A 5 -0.826 1.909 1.898 1.00 35.33 C ATOM 63 CG TRP A 5 -1.311 1.424 0.566 1.00 74.43 C ATOM 64 CD1 TRP A 5 -2.065 0.311 0.323 1.00 14.13 C ATOM 65 CD2 TRP A 5 -1.074 2.035 -0.707 1.00 63.21 C ATOM 66 NE1 TRP A 5 -2.311 0.194 -1.024 1.00 22.24 N ATOM 67 CE2 TRP A 5 -1.714 1.239 -1.677 1.00 51.23 C ATOM 68 CE3 TRP A 5 -0.384 3.177 -1.121 1.00 53.54 C ATOM 69 CZ2 TRP A 5 -1.683 1.551 -3.034 1.00 22.01 C ATOM 70 CZ3 TRP A 5 -0.354 3.485 -2.468 1.00 41.32 C ATOM 71 CH2 TRP A 5 -1.000 2.675 -3.411 1.00 54.44 C ATOM 0 H TRP A 5 0.160 4.146 1.401 1.00 3.02 H new ATOM 0 HA TRP A 5 -2.510 3.239 2.000 1.00 1.22 H new ATOM 0 HB2 TRP A 5 0.255 2.041 1.857 1.00 35.33 H new ATOM 0 HB3 TRP A 5 -1.025 1.145 2.649 1.00 35.33 H new ATOM 0 HD1 TRP A 5 -2.416 -0.376 1.079 1.00 14.13 H new ATOM 0 HE1 TRP A 5 -2.851 -0.550 -1.466 1.00 22.24 H new ATOM 0 HE3 TRP A 5 0.117 3.808 -0.402 1.00 53.54 H new ATOM 0 HZ2 TRP A 5 -2.180 0.928 -3.763 1.00 22.01 H new ATOM 0 HZ3 TRP A 5 0.177 4.365 -2.799 1.00 41.32 H new ATOM 0 HH2 TRP A 5 -0.958 2.943 -4.456 1.00 54.44 H new ATOM 82 N LYS A 6 -1.620 4.546 4.365 1.00 71.24 N ATOM 83 CA LYS A 6 -1.628 4.782 5.803 1.00 21.24 C ATOM 84 C LYS A 6 -2.914 5.480 6.233 1.00 34.54 C ATOM 85 O LYS A 6 -3.843 4.840 6.728 1.00 41.01 O ATOM 86 CB LYS A 6 -0.417 5.626 6.209 1.00 34.53 C ATOM 87 CG LYS A 6 0.762 4.802 6.697 1.00 41.13 C ATOM 88 CD LYS A 6 2.001 5.049 5.853 1.00 5.41 C ATOM 89 CE LYS A 6 3.262 5.056 6.704 1.00 44.04 C ATOM 90 NZ LYS A 6 3.276 6.192 7.666 1.00 21.04 N ATOM 0 H LYS A 6 -1.746 5.386 3.800 1.00 71.24 H new ATOM 0 HA LYS A 6 -1.575 3.816 6.305 1.00 21.24 H new ATOM 0 HB2 LYS A 6 -0.101 6.227 5.356 1.00 34.53 H new ATOM 0 HB3 LYS A 6 -0.715 6.320 6.995 1.00 34.53 H new ATOM 0 HG2 LYS A 6 0.974 5.049 7.737 1.00 41.13 H new ATOM 0 HG3 LYS A 6 0.505 3.743 6.667 1.00 41.13 H new ATOM 0 HD2 LYS A 6 2.081 4.277 5.088 1.00 5.41 H new ATOM 0 HD3 LYS A 6 1.905 6.003 5.334 1.00 5.41 H new ATOM 0 HE2 LYS A 6 3.336 4.116 7.251 1.00 44.04 H new ATOM 0 HE3 LYS A 6 4.137 5.118 6.056 1.00 44.04 H new ATOM 0 HZ1 LYS A 6 4.260 6.448 7.887 1.00 21.04 H new ATOM 0 HZ2 LYS A 6 2.792 7.010 7.244 1.00 21.04 H new ATOM 0 HZ3 LYS A 6 2.787 5.913 8.540 1.00 21.04 H new ATOM 104 N ARG A 7 -2.962 6.794 6.040 1.00 35.53 N ATOM 105 CA ARG A 7 -4.135 7.577 6.408 1.00 15.30 C ATOM 106 C ARG A 7 -5.112 7.675 5.240 1.00 73.31 C ATOM 107 O ARG A 7 -6.148 7.009 5.225 1.00 12.53 O ATOM 108 CB ARG A 7 -3.718 8.979 6.856 1.00 14.32 C ATOM 109 CG ARG A 7 -3.572 9.119 8.363 1.00 63.34 C ATOM 110 CD ARG A 7 -2.137 9.434 8.756 1.00 61.52 C ATOM 111 NE ARG A 7 -1.895 10.871 8.838 1.00 42.42 N ATOM 112 CZ ARG A 7 -2.356 11.640 9.818 1.00 34.32 C ATOM 113 NH1 ARG A 7 -3.080 11.110 10.795 1.00 53.32 N ATOM 114 NH2 ARG A 7 -2.094 12.940 9.823 1.00 2.33 N ATOM 0 H ARG A 7 -2.202 7.338 5.631 1.00 35.53 H new ATOM 0 HA ARG A 7 -4.633 7.071 7.235 1.00 15.30 H new ATOM 0 HB2 ARG A 7 -2.770 9.236 6.382 1.00 14.32 H new ATOM 0 HB3 ARG A 7 -4.456 9.699 6.503 1.00 14.32 H new ATOM 0 HG2 ARG A 7 -4.231 9.910 8.722 1.00 63.34 H new ATOM 0 HG3 ARG A 7 -3.889 8.196 8.848 1.00 63.34 H new ATOM 0 HD2 ARG A 7 -1.916 8.974 9.719 1.00 61.52 H new ATOM 0 HD3 ARG A 7 -1.457 8.993 8.028 1.00 61.52 H new ATOM 0 HE ARG A 7 -1.341 11.309 8.102 1.00 42.42 H new ATOM 0 HH11 ARG A 7 -3.283 10.110 10.794 1.00 53.32 H new ATOM 0 HH12 ARG A 7 -3.433 11.702 11.547 1.00 53.32 H new ATOM 0 HH21 ARG A 7 -1.538 13.351 9.073 1.00 2.33 H new ATOM 0 HH22 ARG A 7 -2.449 13.529 10.576 1.00 2.33 H new ATOM 128 N LYS A 8 -4.776 8.509 4.262 1.00 64.42 N ATOM 129 CA LYS A 8 -5.621 8.694 3.088 1.00 32.25 C ATOM 130 C LYS A 8 -5.485 7.516 2.128 1.00 2.53 C ATOM 131 O LYS A 8 -5.278 7.703 0.928 1.00 21.35 O ATOM 132 CB LYS A 8 -5.256 9.995 2.371 1.00 10.54 C ATOM 133 CG LYS A 8 -3.843 10.007 1.814 1.00 52.01 C ATOM 134 CD LYS A 8 -2.857 10.598 2.807 1.00 3.01 C ATOM 135 CE LYS A 8 -1.734 11.343 2.101 1.00 22.33 C ATOM 136 NZ LYS A 8 -1.894 12.819 2.209 1.00 1.34 N ATOM 0 H LYS A 8 -3.923 9.068 4.259 1.00 64.42 H new ATOM 0 HA LYS A 8 -6.657 8.749 3.422 1.00 32.25 H new ATOM 0 HB2 LYS A 8 -5.960 10.161 1.556 1.00 10.54 H new ATOM 0 HB3 LYS A 8 -5.371 10.827 3.065 1.00 10.54 H new ATOM 0 HG2 LYS A 8 -3.542 8.990 1.562 1.00 52.01 H new ATOM 0 HG3 LYS A 8 -3.820 10.584 0.890 1.00 52.01 H new ATOM 0 HD2 LYS A 8 -3.380 11.278 3.480 1.00 3.01 H new ATOM 0 HD3 LYS A 8 -2.437 9.802 3.422 1.00 3.01 H new ATOM 0 HE2 LYS A 8 -0.777 11.049 2.531 1.00 22.33 H new ATOM 0 HE3 LYS A 8 -1.713 11.056 1.050 1.00 22.33 H new ATOM 0 HZ1 LYS A 8 -1.109 13.290 1.715 1.00 1.34 H new ATOM 0 HZ2 LYS A 8 -2.796 13.103 1.776 1.00 1.34 H new ATOM 0 HZ3 LYS A 8 -1.889 13.096 3.211 1.00 1.34 H new ATOM 150 N CYS A 9 -5.603 6.306 2.663 1.00 51.31 N ATOM 151 CA CYS A 9 -5.493 5.098 1.853 1.00 55.45 C ATOM 152 C CYS A 9 -6.169 5.289 0.498 1.00 31.15 C ATOM 153 O CYS A 9 -7.391 5.211 0.370 1.00 11.54 O ATOM 154 CB CYS A 9 -6.118 3.910 2.585 1.00 62.32 C ATOM 155 SG CYS A 9 -7.651 4.303 3.459 1.00 42.42 S ATOM 0 H CYS A 9 -5.775 6.135 3.654 1.00 51.31 H new ATOM 0 HA CYS A 9 -4.435 4.897 1.686 1.00 55.45 H new ATOM 0 HB2 CYS A 9 -6.317 3.117 1.864 1.00 62.32 H new ATOM 0 HB3 CYS A 9 -5.395 3.517 3.300 1.00 62.32 H new ATOM 0 HG CYS A 9 -7.431 5.259 4.312 1.00 42.42 H new ATOM 161 N PRO A 10 -5.357 5.546 -0.537 1.00 43.04 N ATOM 162 CA PRO A 10 -5.854 5.754 -1.901 1.00 1.44 C ATOM 163 C PRO A 10 -6.400 4.473 -2.521 1.00 31.24 C ATOM 164 O PRO A 10 -7.373 4.502 -3.276 1.00 22.11 O ATOM 165 CB PRO A 10 -4.614 6.230 -2.662 1.00 1.34 C ATOM 166 CG PRO A 10 -3.463 5.669 -1.899 1.00 53.25 C ATOM 167 CD PRO A 10 -3.890 5.653 -0.458 1.00 32.52 C ATOM 0 HA PRO A 10 -6.685 6.459 -1.929 1.00 1.44 H new ATOM 0 HB2 PRO A 10 -4.619 5.871 -3.691 1.00 1.34 H new ATOM 0 HB3 PRO A 10 -4.569 7.318 -2.704 1.00 1.34 H new ATOM 0 HG2 PRO A 10 -3.218 4.665 -2.245 1.00 53.25 H new ATOM 0 HG3 PRO A 10 -2.570 6.279 -2.035 1.00 53.25 H new ATOM 0 HD2 PRO A 10 -3.454 4.812 0.081 1.00 32.52 H new ATOM 0 HD3 PRO A 10 -3.581 6.559 0.063 1.00 32.52 H new ATOM 175 N LEU A 11 -5.770 3.349 -2.197 1.00 44.21 N ATOM 176 CA LEU A 11 -6.193 2.056 -2.722 1.00 71.23 C ATOM 177 C LEU A 11 -6.509 1.085 -1.589 1.00 23.10 C ATOM 178 O LEU A 11 -7.425 0.269 -1.693 1.00 51.32 O ATOM 179 CB LEU A 11 -5.106 1.469 -3.624 1.00 70.32 C ATOM 180 CG LEU A 11 -5.311 0.019 -4.065 1.00 44.05 C ATOM 181 CD1 LEU A 11 -4.651 -0.227 -5.413 1.00 44.13 C ATOM 182 CD2 LEU A 11 -4.762 -0.940 -3.018 1.00 54.54 C ATOM 0 H LEU A 11 -4.964 3.307 -1.573 1.00 44.21 H new ATOM 0 HA LEU A 11 -7.099 2.209 -3.308 1.00 71.23 H new ATOM 0 HB2 LEU A 11 -5.026 2.091 -4.515 1.00 70.32 H new ATOM 0 HB3 LEU A 11 -4.152 1.537 -3.101 1.00 70.32 H new ATOM 0 HG LEU A 11 -6.381 -0.161 -4.169 1.00 44.05 H new ATOM 0 HD11 LEU A 11 -4.807 -1.264 -5.711 1.00 44.13 H new ATOM 0 HD12 LEU A 11 -5.090 0.435 -6.159 1.00 44.13 H new ATOM 0 HD13 LEU A 11 -3.582 -0.029 -5.336 1.00 44.13 H new ATOM 0 HD21 LEU A 11 -4.917 -1.967 -3.349 1.00 54.54 H new ATOM 0 HD22 LEU A 11 -3.696 -0.759 -2.882 1.00 54.54 H new ATOM 0 HD23 LEU A 11 -5.280 -0.782 -2.072 1.00 54.54 H new ATOM 194 N PHE A 12 -5.745 1.180 -0.506 1.00 22.43 N ATOM 195 CA PHE A 12 -5.944 0.311 0.648 1.00 24.43 C ATOM 196 C PHE A 12 -7.430 0.104 0.924 1.00 71.21 C ATOM 197 O PHE A 12 -7.914 -1.026 0.961 1.00 35.51 O ATOM 198 CB PHE A 12 -5.262 0.903 1.883 1.00 11.44 C ATOM 199 CG PHE A 12 -4.464 -0.099 2.667 1.00 60.22 C ATOM 200 CD1 PHE A 12 -4.861 -1.425 2.728 1.00 31.12 C ATOM 201 CD2 PHE A 12 -3.317 0.285 3.342 1.00 23.44 C ATOM 202 CE1 PHE A 12 -4.129 -2.350 3.448 1.00 63.40 C ATOM 203 CE2 PHE A 12 -2.580 -0.636 4.063 1.00 31.14 C ATOM 204 CZ PHE A 12 -2.987 -1.955 4.117 1.00 12.13 C ATOM 0 H PHE A 12 -4.983 1.850 -0.403 1.00 22.43 H new ATOM 0 HA PHE A 12 -5.496 -0.657 0.423 1.00 24.43 H new ATOM 0 HB2 PHE A 12 -4.605 1.714 1.571 1.00 11.44 H new ATOM 0 HB3 PHE A 12 -6.021 1.339 2.533 1.00 11.44 H new ATOM 0 HD1 PHE A 12 -5.753 -1.739 2.207 1.00 31.12 H new ATOM 0 HD2 PHE A 12 -2.995 1.315 3.305 1.00 23.44 H new ATOM 0 HE1 PHE A 12 -4.450 -3.381 3.488 1.00 63.40 H new ATOM 0 HE2 PHE A 12 -1.687 -0.324 4.584 1.00 31.14 H new ATOM 0 HZ PHE A 12 -2.414 -2.676 4.681 1.00 12.13 H new ATOM 214 N GLY A 13 -8.149 1.206 1.117 1.00 31.51 N ATOM 215 CA GLY A 13 -9.573 1.124 1.388 1.00 44.54 C ATOM 216 C GLY A 13 -10.401 1.872 0.361 1.00 32.55 C ATOM 217 O GLY A 13 -11.425 2.469 0.694 1.00 3.35 O ATOM 0 H GLY A 13 -7.771 2.153 1.091 1.00 31.51 H new ATOM 0 HA2 GLY A 13 -9.877 0.077 1.404 1.00 44.54 H new ATOM 0 HA3 GLY A 13 -9.775 1.530 2.379 1.00 44.54 H new ATOM 221 N LYS A 14 -9.958 1.840 -0.891 1.00 32.02 N ATOM 222 CA LYS A 14 -10.665 2.519 -1.970 1.00 42.32 C ATOM 223 C LYS A 14 -12.171 2.315 -1.847 1.00 54.14 C ATOM 224 O LYS A 14 -12.954 3.233 -2.088 1.00 42.44 O ATOM 225 CB LYS A 14 -10.179 2.006 -3.328 1.00 1.53 C ATOM 226 CG LYS A 14 -10.233 0.494 -3.461 1.00 44.44 C ATOM 227 CD LYS A 14 -9.591 0.026 -4.757 1.00 10.03 C ATOM 228 CE LYS A 14 -10.381 -1.109 -5.391 1.00 44.43 C ATOM 229 NZ LYS A 14 -9.488 -2.165 -5.943 1.00 23.24 N ATOM 0 H LYS A 14 -9.112 1.351 -1.184 1.00 32.02 H new ATOM 0 HA LYS A 14 -10.454 3.586 -1.894 1.00 42.32 H new ATOM 0 HB2 LYS A 14 -10.786 2.454 -4.115 1.00 1.53 H new ATOM 0 HB3 LYS A 14 -9.154 2.340 -3.488 1.00 1.53 H new ATOM 0 HG2 LYS A 14 -9.723 0.035 -2.614 1.00 44.44 H new ATOM 0 HG3 LYS A 14 -11.270 0.161 -3.427 1.00 44.44 H new ATOM 0 HD2 LYS A 14 -9.527 0.861 -5.455 1.00 10.03 H new ATOM 0 HD3 LYS A 14 -8.571 -0.304 -4.561 1.00 10.03 H new ATOM 0 HE2 LYS A 14 -11.046 -1.548 -4.648 1.00 44.43 H new ATOM 0 HE3 LYS A 14 -11.011 -0.713 -6.188 1.00 44.43 H new ATOM 0 HZ1 LYS A 14 -10.064 -2.920 -6.366 1.00 23.24 H new ATOM 0 HZ2 LYS A 14 -8.870 -1.752 -6.671 1.00 23.24 H new ATOM 0 HZ3 LYS A 14 -8.905 -2.561 -5.178 1.00 23.24 H new