USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 91 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 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ARG A 2 3.481 -1.924 -1.542 1.00 20.23 N ATOM 24 CA ARG A 2 4.449 -2.994 -1.749 1.00 23.33 C ATOM 25 C ARG A 2 5.509 -2.579 -2.765 1.00 23.32 C ATOM 26 O ARG A 2 5.206 -2.357 -3.937 1.00 72.44 O ATOM 27 CB ARG A 2 3.743 -4.266 -2.223 1.00 52.52 C ATOM 28 CG ARG A 2 3.153 -5.092 -1.093 1.00 34.44 C ATOM 29 CD ARG A 2 4.213 -5.947 -0.415 1.00 54.31 C ATOM 30 NE ARG A 2 4.851 -5.247 0.697 1.00 71.32 N ATOM 31 CZ ARG A 2 5.752 -5.806 1.496 1.00 24.32 C ATOM 32 NH1 ARG A 2 6.120 -7.066 1.307 1.00 23.14 N ATOM 33 NH2 ARG A 2 6.288 -5.105 2.487 1.00 44.22 N ATOM 0 HA ARG A 2 4.941 -3.194 -0.797 1.00 23.33 H new ATOM 0 HB2 ARG A 2 2.947 -3.993 -2.916 1.00 52.52 H new ATOM 0 HB3 ARG A 2 4.452 -4.880 -2.778 1.00 52.52 H new ATOM 0 HG2 ARG A 2 2.693 -4.430 -0.359 1.00 34.44 H new ATOM 0 HG3 ARG A 2 2.362 -5.733 -1.484 1.00 34.44 H new ATOM 0 HD2 ARG A 2 3.758 -6.868 -0.050 1.00 54.31 H new ATOM 0 HD3 ARG A 2 4.970 -6.233 -1.145 1.00 54.31 H new ATOM 0 HE ARG A 2 4.590 -4.276 0.869 1.00 71.32 H new ATOM 0 HH11 ARG A 2 5.711 -7.608 0.546 1.00 23.14 H new ATOM 0 HH12 ARG A 2 6.812 -7.493 1.922 1.00 23.14 H new ATOM 0 HH21 ARG A 2 6.008 -4.136 2.636 1.00 44.22 H new ATOM 0 HH22 ARG A 2 6.980 -5.536 3.100 1.00 44.22 H new ATOM 47 N ILE A 3 6.752 -2.476 -2.307 1.00 22.03 N ATOM 48 CA ILE A 3 7.856 -2.088 -3.176 1.00 24.44 C ATOM 49 C ILE A 3 8.628 -3.310 -3.662 1.00 62.22 C ATOM 50 O ILE A 3 9.550 -3.195 -4.471 1.00 15.35 O ATOM 51 CB ILE A 3 8.829 -1.133 -2.458 1.00 74.24 C ATOM 52 CG1 ILE A 3 8.953 -1.511 -0.981 1.00 74.40 C ATOM 53 CG2 ILE A 3 8.361 0.307 -2.605 1.00 34.03 C ATOM 54 CD1 ILE A 3 9.388 -2.943 -0.758 1.00 54.12 C ATOM 0 H ILE A 3 7.020 -2.656 -1.339 1.00 22.03 H new ATOM 0 HA ILE A 3 7.419 -1.573 -4.031 1.00 24.44 H new ATOM 0 HB ILE A 3 9.812 -1.224 -2.920 1.00 74.24 H new ATOM 0 HG12 ILE A 3 9.670 -0.843 -0.502 1.00 74.40 H new ATOM 0 HG13 ILE A 3 7.992 -1.351 -0.492 1.00 74.40 H new ATOM 0 HG21 ILE A 3 9.058 0.970 -2.093 1.00 34.03 H new ATOM 0 HG22 ILE A 3 8.320 0.570 -3.662 1.00 34.03 H new ATOM 0 HG23 ILE A 3 7.369 0.414 -2.166 1.00 34.03 H new ATOM 0 HD11 ILE A 3 9.455 -3.141 0.312 1.00 54.12 H new ATOM 0 HD12 ILE A 3 8.660 -3.619 -1.207 1.00 54.12 H new ATOM 0 HD13 ILE A 3 10.363 -3.103 -1.218 1.00 54.12 H new ATOM 66 N VAL A 4 8.245 -4.482 -3.166 1.00 35.13 N ATOM 67 CA VAL A 4 8.898 -5.727 -3.552 1.00 2.12 C ATOM 68 C VAL A 4 8.868 -5.917 -5.064 1.00 62.21 C ATOM 69 O VAL A 4 9.773 -6.519 -5.641 1.00 44.22 O ATOM 70 CB VAL A 4 8.233 -6.942 -2.879 1.00 72.31 C ATOM 71 CG1 VAL A 4 8.236 -6.784 -1.366 1.00 53.53 C ATOM 72 CG2 VAL A 4 6.816 -7.130 -3.401 1.00 24.40 C ATOM 0 H VAL A 4 7.485 -4.595 -2.495 1.00 35.13 H new ATOM 0 HA VAL A 4 9.933 -5.658 -3.218 1.00 2.12 H new ATOM 0 HB VAL A 4 8.809 -7.833 -3.128 1.00 72.31 H new ATOM 0 HG11 VAL A 4 7.762 -7.652 -0.909 1.00 53.53 H new ATOM 0 HG12 VAL A 4 9.263 -6.702 -1.011 1.00 53.53 H new ATOM 0 HG13 VAL A 4 7.685 -5.884 -1.093 1.00 53.53 H new ATOM 0 HG21 VAL A 4 6.361 -7.993 -2.915 1.00 24.40 H new ATOM 0 HG22 VAL A 4 6.227 -6.239 -3.184 1.00 24.40 H new ATOM 0 HG23 VAL A 4 6.844 -7.293 -4.478 1.00 24.40 H new ATOM 82 N GLN A 5 7.822 -5.400 -5.699 1.00 74.04 N ATOM 83 CA GLN A 5 7.674 -5.514 -7.146 1.00 10.54 C ATOM 84 C GLN A 5 8.792 -4.768 -7.867 1.00 61.41 C ATOM 85 O GLN A 5 9.138 -5.097 -9.002 1.00 43.40 O ATOM 86 CB GLN A 5 6.315 -4.967 -7.585 1.00 75.11 C ATOM 87 CG GLN A 5 6.109 -3.500 -7.244 1.00 45.12 C ATOM 88 CD GLN A 5 4.854 -2.925 -7.870 1.00 33.54 C ATOM 89 OE1 GLN A 5 4.827 -2.610 -9.060 1.00 21.53 O ATOM 90 NE2 GLN A 5 3.804 -2.786 -7.069 1.00 33.03 N ATOM 0 H GLN A 5 7.065 -4.898 -5.235 1.00 74.04 H new ATOM 0 HA GLN A 5 7.736 -6.570 -7.411 1.00 10.54 H new ATOM 0 HB2 GLN A 5 6.211 -5.099 -8.662 1.00 75.11 H new ATOM 0 HB3 GLN A 5 5.527 -5.555 -7.114 1.00 75.11 H new ATOM 0 HG2 GLN A 5 6.055 -3.387 -6.161 1.00 45.12 H new ATOM 0 HG3 GLN A 5 6.973 -2.928 -7.581 1.00 45.12 H new ATOM 0 HE21 GLN A 5 3.871 -3.060 -6.089 1.00 33.03 H new ATOM 0 HE22 GLN A 5 2.931 -2.405 -7.434 1.00 33.03 H new ATOM 99 N ARG A 6 9.353 -3.764 -7.201 1.00 71.23 N ATOM 100 CA ARG A 6 10.431 -2.971 -7.780 1.00 70.50 C ATOM 101 C ARG A 6 11.756 -3.725 -7.713 1.00 2.21 C ATOM 102 O ARG A 6 12.529 -3.728 -8.672 1.00 35.50 O ATOM 103 CB ARG A 6 10.556 -1.632 -7.051 1.00 71.32 C ATOM 104 CG ARG A 6 9.307 -0.771 -7.141 1.00 35.32 C ATOM 105 CD ARG A 6 8.911 -0.512 -8.586 1.00 70.11 C ATOM 106 NE ARG A 6 9.973 0.156 -9.333 1.00 25.20 N ATOM 107 CZ ARG A 6 10.311 1.428 -9.152 1.00 61.22 C ATOM 108 NH1 ARG A 6 9.673 2.165 -8.254 1.00 1.21 N ATOM 109 NH2 ARG A 6 11.289 1.964 -9.871 1.00 2.44 N ATOM 0 H ARG A 6 9.079 -3.480 -6.260 1.00 71.23 H new ATOM 0 HA ARG A 6 10.191 -2.785 -8.827 1.00 70.50 H new ATOM 0 HB2 ARG A 6 10.783 -1.819 -6.001 1.00 71.32 H new ATOM 0 HB3 ARG A 6 11.399 -1.079 -7.466 1.00 71.32 H new ATOM 0 HG2 ARG A 6 8.486 -1.264 -6.620 1.00 35.32 H new ATOM 0 HG3 ARG A 6 9.481 0.178 -6.635 1.00 35.32 H new ATOM 0 HD2 ARG A 6 8.667 -1.458 -9.070 1.00 70.11 H new ATOM 0 HD3 ARG A 6 8.010 0.101 -8.611 1.00 70.11 H new ATOM 0 HE ARG A 6 10.483 -0.384 -10.032 1.00 25.20 H new ATOM 0 HH11 ARG A 6 8.921 1.756 -7.700 1.00 1.21 H new ATOM 0 HH12 ARG A 6 9.934 3.141 -8.117 1.00 1.21 H new ATOM 0 HH21 ARG A 6 11.782 1.399 -10.563 1.00 2.44 H new ATOM 0 HH22 ARG A 6 11.548 2.941 -9.732 1.00 2.44 H new ATOM 123 N ILE A 7 12.012 -4.361 -6.575 1.00 4.54 N ATOM 124 CA ILE A 7 13.243 -5.117 -6.383 1.00 64.21 C ATOM 125 C ILE A 7 13.188 -6.453 -7.117 1.00 54.32 C ATOM 126 O ILE A 7 14.065 -6.769 -7.921 1.00 75.23 O ATOM 127 CB ILE A 7 13.519 -5.376 -4.890 1.00 73.01 C ATOM 128 CG1 ILE A 7 13.618 -4.052 -4.130 1.00 40.44 C ATOM 129 CG2 ILE A 7 14.794 -6.188 -4.720 1.00 1.34 C ATOM 130 CD1 ILE A 7 12.290 -3.559 -3.598 1.00 25.30 C ATOM 0 H ILE A 7 11.383 -4.368 -5.772 1.00 4.54 H new ATOM 0 HA ILE A 7 14.051 -4.512 -6.794 1.00 64.21 H new ATOM 0 HB ILE A 7 12.689 -5.949 -4.476 1.00 73.01 H new ATOM 0 HG12 ILE A 7 14.312 -4.171 -3.298 1.00 40.44 H new ATOM 0 HG13 ILE A 7 14.040 -3.294 -4.790 1.00 40.44 H new ATOM 0 HG21 ILE A 7 14.975 -6.363 -3.659 1.00 1.34 H new ATOM 0 HG22 ILE A 7 14.687 -7.144 -5.232 1.00 1.34 H new ATOM 0 HG23 ILE A 7 15.634 -5.640 -5.146 1.00 1.34 H new ATOM 0 HD11 ILE A 7 12.437 -2.616 -3.071 1.00 25.30 H new ATOM 0 HD12 ILE A 7 11.599 -3.407 -4.428 1.00 25.30 H new ATOM 0 HD13 ILE A 7 11.876 -4.298 -2.912 1.00 25.30 H new ATOM 142 N LYS A 8 12.149 -7.233 -6.836 1.00 43.25 N ATOM 143 CA LYS A 8 11.975 -8.534 -7.472 1.00 3.34 C ATOM 144 C LYS A 8 12.062 -8.414 -8.990 1.00 14.03 C ATOM 145 O LYS A 8 12.525 -9.330 -9.669 1.00 24.22 O ATOM 146 CB LYS A 8 10.629 -9.143 -7.073 1.00 41.11 C ATOM 147 CG LYS A 8 9.440 -8.487 -7.753 1.00 72.44 C ATOM 148 CD LYS A 8 9.062 -9.210 -9.035 1.00 65.45 C ATOM 149 CE LYS A 8 7.587 -9.034 -9.361 1.00 63.14 C ATOM 150 NZ LYS A 8 7.200 -9.772 -10.595 1.00 72.23 N ATOM 0 H LYS A 8 11.415 -6.987 -6.172 1.00 43.25 H new ATOM 0 HA LYS A 8 12.778 -9.188 -7.131 1.00 3.34 H new ATOM 0 HB2 LYS A 8 10.634 -10.206 -7.315 1.00 41.11 H new ATOM 0 HB3 LYS A 8 10.509 -9.063 -5.993 1.00 41.11 H new ATOM 0 HG2 LYS A 8 8.588 -8.481 -7.073 1.00 72.44 H new ATOM 0 HG3 LYS A 8 9.676 -7.447 -7.977 1.00 72.44 H new ATOM 0 HD2 LYS A 8 9.666 -8.830 -9.859 1.00 65.45 H new ATOM 0 HD3 LYS A 8 9.290 -10.271 -8.936 1.00 65.45 H new ATOM 0 HE2 LYS A 8 6.985 -9.387 -8.523 1.00 63.14 H new ATOM 0 HE3 LYS A 8 7.367 -7.974 -9.488 1.00 63.14 H new ATOM 0 HZ1 LYS A 8 6.188 -9.627 -10.783 1.00 72.23 H new ATOM 0 HZ2 LYS A 8 7.756 -9.418 -11.400 1.00 72.23 H new ATOM 0 HZ3 LYS A 8 7.386 -10.787 -10.465 1.00 72.23 H new ATOM 164 N ASP A 9 11.614 -7.279 -9.515 1.00 73.24 N ATOM 165 CA ASP A 9 11.643 -7.039 -10.953 1.00 52.24 C ATOM 166 C ASP A 9 12.991 -6.468 -11.382 1.00 1.13 C ATOM 167 O ASP A 9 13.413 -6.636 -12.526 1.00 52.22 O ATOM 168 CB ASP A 9 10.519 -6.082 -11.355 1.00 2.00 C ATOM 169 CG ASP A 9 10.325 -6.015 -12.857 1.00 75.50 C ATOM 170 OD1 ASP A 9 10.928 -6.844 -13.570 1.00 41.33 O ATOM 171 OD2 ASP A 9 9.569 -5.135 -13.319 1.00 43.44 O ATOM 0 H ASP A 9 11.227 -6.511 -8.967 1.00 73.24 H new ATOM 0 HA ASP A 9 11.495 -7.993 -11.458 1.00 52.24 H new ATOM 0 HB2 ASP A 9 9.589 -6.401 -10.885 1.00 2.00 H new ATOM 0 HB3 ASP A 9 10.742 -5.085 -10.976 1.00 2.00 H new ATOM 176 N PHE A 10 13.663 -5.792 -10.456 1.00 13.34 N ATOM 177 CA PHE A 10 14.963 -5.194 -10.738 1.00 15.23 C ATOM 178 C PHE A 10 15.987 -6.265 -11.101 1.00 34.22 C ATOM 179 O PHE A 10 16.568 -6.242 -12.187 1.00 32.34 O ATOM 180 CB PHE A 10 15.452 -4.393 -9.530 1.00 2.24 C ATOM 181 CG PHE A 10 15.556 -2.917 -9.791 1.00 21.32 C ATOM 182 CD1 PHE A 10 16.716 -2.226 -9.481 1.00 42.33 C ATOM 183 CD2 PHE A 10 14.494 -2.222 -10.346 1.00 62.24 C ATOM 184 CE1 PHE A 10 16.814 -0.868 -9.720 1.00 0.10 C ATOM 185 CE2 PHE A 10 14.586 -0.864 -10.588 1.00 24.32 C ATOM 186 CZ PHE A 10 15.748 -0.187 -10.275 1.00 44.40 C ATOM 0 H PHE A 10 13.329 -5.645 -9.504 1.00 13.34 H new ATOM 0 HA PHE A 10 14.849 -4.522 -11.589 1.00 15.23 H new ATOM 0 HB2 PHE A 10 14.772 -4.559 -8.695 1.00 2.24 H new ATOM 0 HB3 PHE A 10 16.429 -4.770 -9.226 1.00 2.24 H new ATOM 0 HD1 PHE A 10 17.553 -2.754 -9.048 1.00 42.33 H new ATOM 0 HD2 PHE A 10 13.583 -2.747 -10.593 1.00 62.24 H new ATOM 0 HE1 PHE A 10 17.723 -0.340 -9.473 1.00 0.10 H new ATOM 0 HE2 PHE A 10 13.751 -0.334 -11.021 1.00 24.32 H new ATOM 0 HZ PHE A 10 15.823 0.874 -10.464 1.00 44.40 H new