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+ -152:sc= 0.772 (180deg=-0.0629) 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 43:sc= -0.601 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.606 0.358 -0.006 1.00 70.12 N ATOM 2 CA VAL A 1 2.349 0.428 -1.259 1.00 11.53 C ATOM 3 C VAL A 1 3.227 1.674 -1.308 1.00 31.15 C ATOM 4 O VAL A 1 4.412 1.598 -1.632 1.00 15.22 O ATOM 5 CB VAL A 1 1.402 0.433 -2.473 1.00 51.45 C ATOM 6 CG1 VAL A 1 2.197 0.413 -3.770 1.00 75.23 C ATOM 7 CG2 VAL A 1 0.444 -0.747 -2.407 1.00 1.54 C ATOM 0 H1 VAL A 1 1.411 -0.637 0.227 1.00 70.12 H new ATOM 0 H2 VAL A 1 2.169 0.788 0.756 1.00 70.12 H new ATOM 0 H3 VAL A 1 0.708 0.873 -0.106 1.00 70.12 H new ATOM 0 HA VAL A 1 2.980 -0.460 -1.303 1.00 11.53 H new ATOM 0 HB VAL A 1 0.814 1.350 -2.449 1.00 51.45 H new ATOM 0 HG11 VAL A 1 1.511 0.417 -4.617 1.00 75.23 H new ATOM 0 HG12 VAL A 1 2.838 1.294 -3.818 1.00 75.23 H new ATOM 0 HG13 VAL A 1 2.813 -0.486 -3.806 1.00 75.23 H new ATOM 0 HG21 VAL A 1 -0.218 -0.727 -3.273 1.00 1.54 H new ATOM 0 HG22 VAL A 1 1.012 -1.677 -2.406 1.00 1.54 H new ATOM 0 HG23 VAL A 1 -0.150 -0.683 -1.495 1.00 1.54 H new ATOM 17 N ALA A 2 2.637 2.820 -0.983 1.00 24.24 N ATOM 18 CA ALA A 2 3.366 4.082 -0.987 1.00 24.02 C ATOM 19 C ALA A 2 3.351 4.729 0.394 1.00 43.31 C ATOM 20 O ALA A 2 3.916 4.193 1.347 1.00 34.15 O ATOM 21 CB ALA A 2 2.777 5.028 -2.022 1.00 41.41 C ATOM 0 H ALA A 2 1.656 2.900 -0.714 1.00 24.24 H new ATOM 0 HA ALA A 2 4.403 3.874 -1.250 1.00 24.02 H new ATOM 0 HB1 ALA A 2 3.331 5.967 -2.014 1.00 41.41 H new ATOM 0 HB2 ALA A 2 2.846 4.574 -3.011 1.00 41.41 H new ATOM 0 HB3 ALA A 2 1.731 5.222 -1.784 1.00 41.41 H new ATOM 27 N ARG A 3 2.703 5.885 0.493 1.00 12.03 N ATOM 28 CA ARG A 3 2.616 6.606 1.757 1.00 2.24 C ATOM 29 C ARG A 3 1.161 6.830 2.157 1.00 33.54 C ATOM 30 O ARG A 3 0.832 6.876 3.342 1.00 40.30 O ATOM 31 CB ARG A 3 3.339 7.950 1.653 1.00 45.22 C ATOM 32 CG ARG A 3 4.819 7.822 1.328 1.00 53.13 C ATOM 33 CD ARG A 3 5.079 7.996 -0.160 1.00 42.43 C ATOM 34 NE ARG A 3 6.135 7.108 -0.639 1.00 4.53 N ATOM 35 CZ ARG A 3 7.415 7.245 -0.310 1.00 43.24 C ATOM 36 NH1 ARG A 3 7.795 8.229 0.494 1.00 64.53 N ATOM 37 NH2 ARG A 3 8.318 6.397 -0.786 1.00 71.12 N ATOM 0 H ARG A 3 2.231 6.342 -0.287 1.00 12.03 H new ATOM 0 HA ARG A 3 3.097 6.000 2.525 1.00 2.24 H new ATOM 0 HB2 ARG A 3 2.858 8.553 0.883 1.00 45.22 H new ATOM 0 HB3 ARG A 3 3.228 8.487 2.595 1.00 45.22 H new ATOM 0 HG2 ARG A 3 5.381 8.570 1.887 1.00 53.13 H new ATOM 0 HG3 ARG A 3 5.180 6.845 1.650 1.00 53.13 H new ATOM 0 HD2 ARG A 3 4.161 7.799 -0.714 1.00 42.43 H new ATOM 0 HD3 ARG A 3 5.357 9.031 -0.361 1.00 42.43 H new ATOM 0 HE ARG A 3 5.876 6.341 -1.260 1.00 4.53 H new ATOM 0 HH11 ARG A 3 7.104 8.883 0.861 1.00 64.53 H new ATOM 0 HH12 ARG A 3 8.778 8.332 0.745 1.00 64.53 H new ATOM 0 HH21 ARG A 3 8.030 5.639 -1.405 1.00 71.12 H new ATOM 0 HH22 ARG A 3 9.300 6.503 -0.533 1.00 71.12 H new ATOM 51 N GLY A 4 0.292 6.967 1.160 1.00 45.32 N ATOM 52 CA GLY A 4 -1.117 7.185 1.428 1.00 71.30 C ATOM 53 C GLY A 4 -1.797 5.953 1.993 1.00 44.04 C ATOM 54 O GLY A 4 -2.959 6.006 2.394 1.00 51.52 O ATOM 0 H GLY A 4 0.539 6.931 0.171 1.00 45.32 H new ATOM 0 HA2 GLY A 4 -1.227 8.011 2.131 1.00 71.30 H new ATOM 0 HA3 GLY A 4 -1.617 7.482 0.506 1.00 71.30 H new ATOM 58 N TRP A 5 -1.071 4.841 2.022 1.00 34.15 N ATOM 59 CA TRP A 5 -1.613 3.590 2.541 1.00 65.53 C ATOM 60 C TRP A 5 -1.646 3.601 4.065 1.00 73.21 C ATOM 61 O TRP A 5 -1.429 2.574 4.709 1.00 74.14 O ATOM 62 CB TRP A 5 -0.780 2.406 2.045 1.00 3.04 C ATOM 63 CG TRP A 5 -1.185 1.922 0.686 1.00 43.31 C ATOM 64 CD1 TRP A 5 -1.747 0.716 0.379 1.00 23.00 C ATOM 65 CD2 TRP A 5 -1.057 2.634 -0.550 1.00 61.40 C ATOM 66 NE1 TRP A 5 -1.976 0.635 -0.973 1.00 61.44 N ATOM 67 CE2 TRP A 5 -1.562 1.798 -1.566 1.00 13.54 C ATOM 68 CE3 TRP A 5 -0.567 3.895 -0.897 1.00 42.34 C ATOM 69 CZ2 TRP A 5 -1.589 2.186 -2.903 1.00 33.33 C ATOM 70 CZ3 TRP A 5 -0.594 4.278 -2.225 1.00 1.00 C ATOM 71 CH2 TRP A 5 -1.103 3.426 -3.214 1.00 41.24 C ATOM 0 H TRP A 5 -0.107 4.780 1.693 1.00 34.15 H new ATOM 0 HA TRP A 5 -2.635 3.486 2.176 1.00 65.53 H new ATOM 0 HB2 TRP A 5 0.271 2.695 2.022 1.00 3.04 H new ATOM 0 HB3 TRP A 5 -0.869 1.585 2.757 1.00 3.04 H new ATOM 0 HD1 TRP A 5 -1.978 -0.060 1.094 1.00 23.00 H new ATOM 0 HE1 TRP A 5 -2.388 -0.163 -1.457 1.00 61.44 H new ATOM 0 HE3 TRP A 5 -0.174 4.559 -0.141 1.00 42.34 H new ATOM 0 HZ2 TRP A 5 -1.980 1.531 -3.667 1.00 33.33 H new ATOM 0 HZ3 TRP A 5 -0.216 5.250 -2.505 1.00 1.00 H new ATOM 0 HH2 TRP A 5 -1.112 3.755 -4.243 1.00 41.24 H new ATOM 82 N LYS A 6 -1.920 4.768 4.638 1.00 43.13 N ATOM 83 CA LYS A 6 -1.984 4.913 6.087 1.00 4.41 C ATOM 84 C LYS A 6 -3.336 5.471 6.519 1.00 32.30 C ATOM 85 O LYS A 6 -4.223 4.723 6.932 1.00 22.01 O ATOM 86 CB LYS A 6 -0.862 5.831 6.578 1.00 3.03 C ATOM 87 CG LYS A 6 0.412 5.090 6.947 1.00 0.54 C ATOM 88 CD LYS A 6 1.559 5.459 6.022 1.00 63.43 C ATOM 89 CE LYS A 6 2.874 4.862 6.499 1.00 5.35 C ATOM 90 NZ LYS A 6 3.948 5.890 6.592 1.00 63.12 N ATOM 0 H LYS A 6 -2.101 5.628 4.120 1.00 43.13 H new ATOM 0 HA LYS A 6 -1.859 3.926 6.532 1.00 4.41 H new ATOM 0 HB2 LYS A 6 -0.636 6.562 5.801 1.00 3.03 H new ATOM 0 HB3 LYS A 6 -1.213 6.388 7.447 1.00 3.03 H new ATOM 0 HG2 LYS A 6 0.684 5.323 7.976 1.00 0.54 H new ATOM 0 HG3 LYS A 6 0.236 4.015 6.899 1.00 0.54 H new ATOM 0 HD2 LYS A 6 1.343 5.106 5.014 1.00 63.43 H new ATOM 0 HD3 LYS A 6 1.649 6.544 5.968 1.00 63.43 H new ATOM 0 HE2 LYS A 6 2.730 4.398 7.475 1.00 5.35 H new ATOM 0 HE3 LYS A 6 3.185 4.073 5.814 1.00 5.35 H new ATOM 0 HZ1 LYS A 6 4.828 5.444 6.920 1.00 63.12 H new ATOM 0 HZ2 LYS A 6 4.104 6.315 5.656 1.00 63.12 H new ATOM 0 HZ3 LYS A 6 3.663 6.630 7.265 1.00 63.12 H new ATOM 104 N ARG A 7 -3.488 6.787 6.419 1.00 2.24 N ATOM 105 CA ARG A 7 -4.733 7.444 6.800 1.00 63.14 C ATOM 106 C ARG A 7 -5.710 7.477 5.628 1.00 43.00 C ATOM 107 O ARG A 7 -6.650 6.684 5.566 1.00 2.35 O ATOM 108 CB ARG A 7 -4.455 8.867 7.287 1.00 53.34 C ATOM 109 CG ARG A 7 -3.746 8.924 8.630 1.00 53.01 C ATOM 110 CD ARG A 7 -2.346 9.501 8.497 1.00 42.33 C ATOM 111 NE ARG A 7 -2.366 10.885 8.030 1.00 13.12 N ATOM 112 CZ ARG A 7 -1.273 11.573 7.721 1.00 24.30 C ATOM 113 NH1 ARG A 7 -0.078 11.008 7.828 1.00 61.41 N ATOM 114 NH2 ARG A 7 -1.373 12.828 7.303 1.00 4.24 N ATOM 0 H ARG A 7 -2.765 7.420 6.077 1.00 2.24 H new ATOM 0 HA ARG A 7 -5.184 6.872 7.611 1.00 63.14 H new ATOM 0 HB2 ARG A 7 -3.849 9.384 6.543 1.00 53.34 H new ATOM 0 HB3 ARG A 7 -5.399 9.407 7.361 1.00 53.34 H new ATOM 0 HG2 ARG A 7 -4.327 9.532 9.324 1.00 53.01 H new ATOM 0 HG3 ARG A 7 -3.689 7.922 9.055 1.00 53.01 H new ATOM 0 HD2 ARG A 7 -1.840 9.451 9.461 1.00 42.33 H new ATOM 0 HD3 ARG A 7 -1.768 8.892 7.802 1.00 42.33 H new ATOM 0 HE ARG A 7 -3.270 11.349 7.936 1.00 13.12 H new ATOM 0 HH11 ARG A 7 0.003 10.043 8.148 1.00 61.41 H new ATOM 0 HH12 ARG A 7 0.760 11.538 7.590 1.00 61.41 H new ATOM 0 HH21 ARG A 7 -2.290 13.266 7.219 1.00 4.24 H new ATOM 0 HH22 ARG A 7 -0.533 13.355 7.066 1.00 4.24 H new ATOM 128 N LYS A 8 -5.481 8.400 4.700 1.00 54.11 N ATOM 129 CA LYS A 8 -6.340 8.538 3.529 1.00 23.43 C ATOM 130 C LYS A 8 -6.061 7.431 2.517 1.00 21.02 C ATOM 131 O LYS A 8 -5.791 7.701 1.346 1.00 12.43 O ATOM 132 CB LYS A 8 -6.131 9.905 2.876 1.00 44.52 C ATOM 133 CG LYS A 8 -4.676 10.218 2.572 1.00 3.51 C ATOM 134 CD LYS A 8 -4.383 10.119 1.085 1.00 64.25 C ATOM 135 CE LYS A 8 -3.290 11.090 0.665 1.00 2.14 C ATOM 136 NZ LYS A 8 -2.333 10.469 -0.292 1.00 23.05 N ATOM 0 H LYS A 8 -4.708 9.064 4.736 1.00 54.11 H new ATOM 0 HA LYS A 8 -7.376 8.454 3.857 1.00 23.43 H new ATOM 0 HB2 LYS A 8 -6.704 9.947 1.950 1.00 44.52 H new ATOM 0 HB3 LYS A 8 -6.530 10.677 3.533 1.00 44.52 H new ATOM 0 HG2 LYS A 8 -4.437 11.221 2.925 1.00 3.51 H new ATOM 0 HG3 LYS A 8 -4.033 9.527 3.117 1.00 3.51 H new ATOM 0 HD2 LYS A 8 -4.080 9.101 0.840 1.00 64.25 H new ATOM 0 HD3 LYS A 8 -5.292 10.326 0.520 1.00 64.25 H new ATOM 0 HE2 LYS A 8 -3.742 11.970 0.207 1.00 2.14 H new ATOM 0 HE3 LYS A 8 -2.750 11.433 1.548 1.00 2.14 H new ATOM 0 HZ1 LYS A 8 -1.604 11.163 -0.554 1.00 23.05 H new ATOM 0 HZ2 LYS A 8 -1.882 9.645 0.154 1.00 23.05 H new ATOM 0 HZ3 LYS A 8 -2.844 10.165 -1.146 1.00 23.05 H new ATOM 150 N CYS A 9 -6.129 6.186 2.975 1.00 22.02 N ATOM 151 CA CYS A 9 -5.884 5.038 2.109 1.00 52.20 C ATOM 152 C CYS A 9 -6.526 5.243 0.741 1.00 43.35 C ATOM 153 O CYS A 9 -7.733 5.077 0.562 1.00 5.11 O ATOM 154 CB CYS A 9 -6.426 3.762 2.754 1.00 73.34 C ATOM 155 SG CYS A 9 -5.514 3.231 4.222 1.00 42.23 S ATOM 0 H CYS A 9 -6.352 5.946 3.941 1.00 22.02 H new ATOM 0 HA CYS A 9 -4.807 4.939 1.974 1.00 52.20 H new ATOM 0 HB2 CYS A 9 -7.470 3.920 3.026 1.00 73.34 H new ATOM 0 HB3 CYS A 9 -6.407 2.959 2.017 1.00 73.34 H new ATOM 0 HG CYS A 9 -5.255 4.263 4.969 1.00 42.23 H new ATOM 161 N PRO A 10 -5.701 5.615 -0.250 1.00 52.00 N ATOM 162 CA PRO A 10 -6.166 5.852 -1.620 1.00 12.31 C ATOM 163 C PRO A 10 -6.586 4.565 -2.321 1.00 34.24 C ATOM 164 O PRO A 10 -7.568 4.543 -3.064 1.00 71.52 O ATOM 165 CB PRO A 10 -4.943 6.461 -2.309 1.00 43.42 C ATOM 166 CG PRO A 10 -3.778 5.954 -1.531 1.00 1.40 C ATOM 167 CD PRO A 10 -4.252 5.832 -0.109 1.00 64.31 C ATOM 0 HA PRO A 10 -7.049 6.490 -1.646 1.00 12.31 H new ATOM 0 HB2 PRO A 10 -4.884 6.156 -3.354 1.00 43.42 H new ATOM 0 HB3 PRO A 10 -4.983 7.550 -2.297 1.00 43.42 H new ATOM 0 HG2 PRO A 10 -3.442 4.991 -1.914 1.00 1.40 H new ATOM 0 HG3 PRO A 10 -2.933 6.638 -1.603 1.00 1.40 H new ATOM 0 HD2 PRO A 10 -3.769 5.001 0.406 1.00 64.31 H new ATOM 0 HD3 PRO A 10 -4.035 6.732 0.466 1.00 64.31 H new ATOM 175 N LEU A 11 -5.838 3.494 -2.079 1.00 13.01 N ATOM 176 CA LEU A 11 -6.134 2.201 -2.687 1.00 2.22 C ATOM 177 C LEU A 11 -6.332 1.130 -1.619 1.00 50.01 C ATOM 178 O LEU A 11 -7.167 0.238 -1.767 1.00 73.25 O ATOM 179 CB LEU A 11 -5.005 1.791 -3.634 1.00 22.32 C ATOM 180 CG LEU A 11 -4.991 0.324 -4.065 1.00 63.14 C ATOM 181 CD1 LEU A 11 -4.366 0.179 -5.444 1.00 44.22 C ATOM 182 CD2 LEU A 11 -4.243 -0.525 -3.047 1.00 51.51 C ATOM 0 H LEU A 11 -5.022 3.495 -1.466 1.00 13.01 H new ATOM 0 HA LEU A 11 -7.059 2.297 -3.255 1.00 2.22 H new ATOM 0 HB2 LEU A 11 -5.065 2.411 -4.528 1.00 22.32 H new ATOM 0 HB3 LEU A 11 -4.054 2.017 -3.152 1.00 22.32 H new ATOM 0 HG LEU A 11 -6.021 -0.029 -4.116 1.00 63.14 H new ATOM 0 HD11 LEU A 11 -4.365 -0.872 -5.734 1.00 44.22 H new ATOM 0 HD12 LEU A 11 -4.943 0.755 -6.168 1.00 44.22 H new ATOM 0 HD13 LEU A 11 -3.341 0.550 -5.420 1.00 44.22 H new ATOM 0 HD21 LEU A 11 -4.244 -1.566 -3.371 1.00 51.51 H new ATOM 0 HD22 LEU A 11 -3.215 -0.172 -2.963 1.00 51.51 H new ATOM 0 HD23 LEU A 11 -4.734 -0.446 -2.077 1.00 51.51 H new ATOM 194 N PHE A 12 -5.560 1.226 -0.542 1.00 21.23 N ATOM 195 CA PHE A 12 -5.651 0.266 0.552 1.00 34.21 C ATOM 196 C PHE A 12 -7.101 -0.145 0.796 1.00 64.05 C ATOM 197 O PHE A 12 -7.449 -1.321 0.697 1.00 51.33 O ATOM 198 CB PHE A 12 -5.056 0.859 1.831 1.00 50.13 C ATOM 199 CG PHE A 12 -4.147 -0.086 2.563 1.00 0.23 C ATOM 200 CD1 PHE A 12 -4.365 -1.453 2.518 1.00 74.31 C ATOM 201 CD2 PHE A 12 -3.074 0.394 3.298 1.00 73.52 C ATOM 202 CE1 PHE A 12 -3.531 -2.326 3.191 1.00 45.33 C ATOM 203 CE2 PHE A 12 -2.236 -0.474 3.972 1.00 1.11 C ATOM 204 CZ PHE A 12 -2.465 -1.835 3.920 1.00 60.05 C ATOM 0 H PHE A 12 -4.864 1.959 -0.403 1.00 21.23 H new ATOM 0 HA PHE A 12 -5.082 -0.620 0.272 1.00 34.21 H new ATOM 0 HB2 PHE A 12 -4.501 1.763 1.579 1.00 50.13 H new ATOM 0 HB3 PHE A 12 -5.867 1.158 2.495 1.00 50.13 H new ATOM 0 HD1 PHE A 12 -5.197 -1.842 1.950 1.00 74.31 H new ATOM 0 HD2 PHE A 12 -2.891 1.457 3.344 1.00 73.52 H new ATOM 0 HE1 PHE A 12 -3.712 -3.390 3.147 1.00 45.33 H new ATOM 0 HE2 PHE A 12 -1.402 -0.088 4.539 1.00 1.11 H new ATOM 0 HZ PHE A 12 -1.812 -2.514 4.448 1.00 60.05 H new ATOM 214 N GLY A 13 -7.942 0.834 1.115 1.00 5.22 N ATOM 215 CA GLY A 13 -9.343 0.555 1.369 1.00 41.33 C ATOM 216 C GLY A 13 -10.263 1.309 0.429 1.00 32.30 C ATOM 217 O GLY A 13 -11.335 1.763 0.829 1.00 13.11 O ATOM 0 H GLY A 13 -7.678 1.815 1.202 1.00 5.22 H new ATOM 0 HA2 GLY A 13 -9.522 -0.515 1.267 1.00 41.33 H new ATOM 0 HA3 GLY A 13 -9.583 0.821 2.398 1.00 41.33 H new ATOM 221 N LYS A 14 -9.844 1.444 -0.825 1.00 33.23 N ATOM 222 CA LYS A 14 -10.638 2.148 -1.825 1.00 65.12 C ATOM 223 C LYS A 14 -12.115 1.790 -1.699 1.00 62.30 C ATOM 224 O LYS A 14 -12.985 2.649 -1.832 1.00 74.20 O ATOM 225 CB LYS A 14 -10.138 1.810 -3.232 1.00 33.11 C ATOM 226 CG LYS A 14 -10.150 0.323 -3.540 1.00 63.24 C ATOM 227 CD LYS A 14 -11.408 -0.082 -4.290 1.00 10.31 C ATOM 228 CE LYS A 14 -11.106 -0.427 -5.740 1.00 53.32 C ATOM 229 NZ LYS A 14 -11.018 0.791 -6.593 1.00 65.21 N ATOM 0 H LYS A 14 -8.959 1.075 -1.173 1.00 33.23 H new ATOM 0 HA LYS A 14 -10.527 3.219 -1.653 1.00 65.12 H new ATOM 0 HB2 LYS A 14 -10.758 2.329 -3.963 1.00 33.11 H new ATOM 0 HB3 LYS A 14 -9.123 2.189 -3.348 1.00 33.11 H new ATOM 0 HG2 LYS A 14 -9.273 0.067 -4.134 1.00 63.24 H new ATOM 0 HG3 LYS A 14 -10.082 -0.242 -2.611 1.00 63.24 H new ATOM 0 HD2 LYS A 14 -11.865 -0.941 -3.798 1.00 10.31 H new ATOM 0 HD3 LYS A 14 -12.133 0.731 -4.252 1.00 10.31 H new ATOM 0 HE2 LYS A 14 -10.167 -0.977 -5.794 1.00 53.32 H new ATOM 0 HE3 LYS A 14 -11.884 -1.086 -6.126 1.00 53.32 H new ATOM 0 HZ1 LYS A 14 -10.811 0.514 -7.574 1.00 65.21 H new ATOM 0 HZ2 LYS A 14 -11.923 1.303 -6.562 1.00 65.21 H new ATOM 0 HZ3 LYS A 14 -10.259 1.408 -6.240 1.00 65.21 H new