USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 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 ARG N :NH3+ -108:sc= -0.268 (180deg=-2.37!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 12 LYS NZ :NH3+ -155:sc= -0.0598 (180deg=-0.407) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.603 0.128 0.438 1.00 64.30 N ATOM 2 CA ARG A 1 2.222 0.038 -0.879 1.00 73.23 C ATOM 3 C ARG A 1 3.561 -0.688 -0.803 1.00 25.55 C ATOM 4 O ARG A 1 4.222 -0.688 0.237 1.00 14.24 O ATOM 5 CB ARG A 1 2.420 1.435 -1.470 1.00 10.14 C ATOM 6 CG ARG A 1 1.360 1.822 -2.487 1.00 53.44 C ATOM 7 CD ARG A 1 1.697 1.293 -3.872 1.00 62.34 C ATOM 8 NE ARG A 1 1.105 2.108 -4.929 1.00 74.24 N ATOM 9 CZ ARG A 1 -0.197 2.137 -5.192 1.00 52.51 C ATOM 10 NH1 ARG A 1 -1.038 1.402 -4.478 1.00 61.20 N ATOM 11 NH2 ARG A 1 -0.661 2.905 -6.171 1.00 25.25 N ATOM 0 H1 ARG A 1 0.788 -0.516 0.483 1.00 64.30 H new ATOM 0 H2 ARG A 1 2.296 -0.139 1.166 1.00 64.30 H new ATOM 0 H3 ARG A 1 1.283 1.103 0.605 1.00 64.30 H new ATOM 0 HA ARG A 1 1.556 -0.532 -1.527 1.00 73.23 H new ATOM 0 HB2 ARG A 1 2.419 2.166 -0.661 1.00 10.14 H new ATOM 0 HB3 ARG A 1 3.401 1.484 -1.943 1.00 10.14 H new ATOM 0 HG2 ARG A 1 0.392 1.431 -2.172 1.00 53.44 H new ATOM 0 HG3 ARG A 1 1.268 2.908 -2.523 1.00 53.44 H new ATOM 0 HD2 ARG A 1 2.780 1.268 -3.997 1.00 62.34 H new ATOM 0 HD3 ARG A 1 1.342 0.267 -3.964 1.00 62.34 H new ATOM 0 HE ARG A 1 1.725 2.686 -5.496 1.00 74.24 H new ATOM 0 HH11 ARG A 1 -0.686 0.812 -3.724 1.00 61.20 H new ATOM 0 HH12 ARG A 1 -2.037 1.427 -4.682 1.00 61.20 H new ATOM 0 HH21 ARG A 1 -0.018 3.473 -6.722 1.00 25.25 H new ATOM 0 HH22 ARG A 1 -1.661 2.927 -6.372 1.00 25.25 H new ATOM 25 N LEU A 2 3.957 -1.308 -1.909 1.00 50.43 N ATOM 26 CA LEU A 2 5.218 -2.039 -1.968 1.00 41.40 C ATOM 27 C LEU A 2 6.331 -1.160 -2.530 1.00 61.13 C ATOM 28 O LEU A 2 7.514 -1.417 -2.303 1.00 14.54 O ATOM 29 CB LEU A 2 5.062 -3.295 -2.826 1.00 22.51 C ATOM 30 CG LEU A 2 4.860 -3.065 -4.324 1.00 3.20 C ATOM 31 CD1 LEU A 2 5.571 -4.141 -5.130 1.00 41.43 C ATOM 32 CD2 LEU A 2 3.377 -3.034 -4.664 1.00 3.53 C ATOM 0 H LEU A 2 3.423 -1.319 -2.778 1.00 50.43 H new ATOM 0 HA LEU A 2 5.488 -2.331 -0.953 1.00 41.40 H new ATOM 0 HB2 LEU A 2 5.948 -3.915 -2.690 1.00 22.51 H new ATOM 0 HB3 LEU A 2 4.213 -3.865 -2.449 1.00 22.51 H new ATOM 0 HG LEU A 2 5.292 -2.099 -4.585 1.00 3.20 H new ATOM 0 HD11 LEU A 2 5.416 -3.961 -6.194 1.00 41.43 H new ATOM 0 HD12 LEU A 2 6.638 -4.115 -4.909 1.00 41.43 H new ATOM 0 HD13 LEU A 2 5.169 -5.119 -4.865 1.00 41.43 H new ATOM 0 HD21 LEU A 2 3.252 -2.869 -5.734 1.00 3.53 H new ATOM 0 HD22 LEU A 2 2.920 -3.984 -4.387 1.00 3.53 H new ATOM 0 HD23 LEU A 2 2.894 -2.226 -4.114 1.00 3.53 H new ATOM 44 N PHE A 3 5.945 -0.122 -3.264 1.00 54.20 N ATOM 45 CA PHE A 3 6.910 0.796 -3.858 1.00 13.10 C ATOM 46 C PHE A 3 6.682 2.221 -3.361 1.00 61.23 C ATOM 47 O PHE A 3 7.629 2.928 -3.015 1.00 72.32 O ATOM 48 CB PHE A 3 6.813 0.754 -5.384 1.00 55.44 C ATOM 49 CG PHE A 3 7.654 -0.322 -6.009 1.00 53.44 C ATOM 50 CD1 PHE A 3 7.070 -1.480 -6.496 1.00 65.40 C ATOM 51 CD2 PHE A 3 9.028 -0.174 -6.110 1.00 32.41 C ATOM 52 CE1 PHE A 3 7.842 -2.472 -7.072 1.00 74.41 C ATOM 53 CE2 PHE A 3 9.804 -1.163 -6.685 1.00 52.34 C ATOM 54 CZ PHE A 3 9.210 -2.314 -7.166 1.00 3.41 C ATOM 0 H PHE A 3 4.970 0.105 -3.462 1.00 54.20 H new ATOM 0 HA PHE A 3 7.908 0.480 -3.556 1.00 13.10 H new ATOM 0 HB2 PHE A 3 5.772 0.602 -5.670 1.00 55.44 H new ATOM 0 HB3 PHE A 3 7.116 1.721 -5.786 1.00 55.44 H new ATOM 0 HD1 PHE A 3 6.000 -1.609 -6.425 1.00 65.40 H new ATOM 0 HD2 PHE A 3 9.498 0.724 -5.736 1.00 32.41 H new ATOM 0 HE1 PHE A 3 7.375 -3.370 -7.448 1.00 74.41 H new ATOM 0 HE2 PHE A 3 10.874 -1.036 -6.758 1.00 52.34 H new ATOM 0 HZ PHE A 3 9.815 -3.088 -7.615 1.00 3.41 H new ATOM 64 N ASP A 4 5.420 2.635 -3.330 1.00 45.40 N ATOM 65 CA ASP A 4 5.067 3.975 -2.876 1.00 10.33 C ATOM 66 C ASP A 4 5.569 4.218 -1.456 1.00 23.22 C ATOM 67 O ASP A 4 6.108 5.281 -1.149 1.00 44.44 O ATOM 68 CB ASP A 4 3.552 4.174 -2.935 1.00 34.34 C ATOM 69 CG ASP A 4 3.167 5.608 -3.238 1.00 11.43 C ATOM 70 OD1 ASP A 4 2.056 5.826 -3.766 1.00 43.42 O ATOM 71 OD2 ASP A 4 3.976 6.513 -2.946 1.00 11.54 O ATOM 0 H ASP A 4 4.625 2.062 -3.614 1.00 45.40 H new ATOM 0 HA ASP A 4 5.547 4.694 -3.540 1.00 10.33 H new ATOM 0 HB2 ASP A 4 3.132 3.519 -3.699 1.00 34.34 H new ATOM 0 HB3 ASP A 4 3.112 3.876 -1.983 1.00 34.34 H new ATOM 76 N LYS A 5 5.388 3.225 -0.592 1.00 30.31 N ATOM 77 CA LYS A 5 5.822 3.328 0.796 1.00 4.51 C ATOM 78 C LYS A 5 7.299 3.703 0.878 1.00 53.24 C ATOM 79 O LYS A 5 7.725 4.383 1.812 1.00 63.14 O ATOM 80 CB LYS A 5 5.580 2.007 1.528 1.00 34.32 C ATOM 81 CG LYS A 5 4.115 1.736 1.825 1.00 72.11 C ATOM 82 CD LYS A 5 3.521 2.807 2.725 1.00 72.35 C ATOM 83 CE LYS A 5 2.897 2.203 3.973 1.00 31.52 C ATOM 84 NZ LYS A 5 1.420 2.061 3.843 1.00 42.52 N ATOM 0 H LYS A 5 4.943 2.338 -0.829 1.00 30.31 H new ATOM 0 HA LYS A 5 5.238 4.114 1.275 1.00 4.51 H new ATOM 0 HB2 LYS A 5 5.977 1.190 0.926 1.00 34.32 H new ATOM 0 HB3 LYS A 5 6.137 2.013 2.465 1.00 34.32 H new ATOM 0 HG2 LYS A 5 3.555 1.693 0.891 1.00 72.11 H new ATOM 0 HG3 LYS A 5 4.014 0.761 2.302 1.00 72.11 H new ATOM 0 HD2 LYS A 5 4.299 3.515 3.012 1.00 72.35 H new ATOM 0 HD3 LYS A 5 2.766 3.368 2.175 1.00 72.35 H new ATOM 0 HE2 LYS A 5 3.340 1.226 4.164 1.00 31.52 H new ATOM 0 HE3 LYS A 5 3.127 2.831 4.834 1.00 31.52 H new ATOM 0 HZ1 LYS A 5 1.033 1.646 4.714 1.00 42.52 H new ATOM 0 HZ2 LYS A 5 0.994 2.997 3.686 1.00 42.52 H new ATOM 0 HZ3 LYS A 5 1.200 1.441 3.037 1.00 42.52 H new ATOM 98 N ILE A 6 8.073 3.257 -0.106 1.00 52.30 N ATOM 99 CA ILE A 6 9.500 3.549 -0.146 1.00 24.41 C ATOM 100 C ILE A 6 9.775 4.851 -0.891 1.00 22.43 C ATOM 101 O ILE A 6 10.674 5.609 -0.526 1.00 32.35 O ATOM 102 CB ILE A 6 10.289 2.409 -0.818 1.00 51.33 C ATOM 103 CG1 ILE A 6 10.103 1.104 -0.042 1.00 72.24 C ATOM 104 CG2 ILE A 6 11.764 2.770 -0.913 1.00 11.01 C ATOM 105 CD1 ILE A 6 8.854 0.344 -0.430 1.00 34.35 C ATOM 0 H ILE A 6 7.736 2.692 -0.886 1.00 52.30 H new ATOM 0 HA ILE A 6 9.831 3.649 0.888 1.00 24.41 H new ATOM 0 HB ILE A 6 9.904 2.267 -1.828 1.00 51.33 H new ATOM 0 HG12 ILE A 6 10.972 0.467 -0.205 1.00 72.24 H new ATOM 0 HG13 ILE A 6 10.067 1.327 1.024 1.00 72.24 H new ATOM 0 HG21 ILE A 6 12.308 1.955 -1.390 1.00 11.01 H new ATOM 0 HG22 ILE A 6 11.879 3.678 -1.505 1.00 11.01 H new ATOM 0 HG23 ILE A 6 12.163 2.936 0.088 1.00 11.01 H new ATOM 0 HD11 ILE A 6 8.786 -0.570 0.160 1.00 34.35 H new ATOM 0 HD12 ILE A 6 7.977 0.964 -0.241 1.00 34.35 H new ATOM 0 HD13 ILE A 6 8.897 0.090 -1.489 1.00 34.35 H new ATOM 117 N ARG A 7 8.994 5.104 -1.936 1.00 2.23 N ATOM 118 CA ARG A 7 9.153 6.315 -2.732 1.00 12.21 C ATOM 119 C ARG A 7 9.205 7.551 -1.838 1.00 71.30 C ATOM 120 O ARG A 7 10.109 8.377 -1.958 1.00 21.21 O ATOM 121 CB ARG A 7 8.005 6.446 -3.734 1.00 73.15 C ATOM 122 CG ARG A 7 8.438 6.282 -5.182 1.00 25.20 C ATOM 123 CD ARG A 7 8.661 4.819 -5.534 1.00 41.45 C ATOM 124 NE ARG A 7 8.526 4.575 -6.968 1.00 12.20 N ATOM 125 CZ ARG A 7 9.491 4.815 -7.849 1.00 22.55 C ATOM 126 NH1 ARG A 7 10.656 5.301 -7.444 1.00 42.30 N ATOM 127 NH2 ARG A 7 9.292 4.566 -9.137 1.00 3.33 N ATOM 0 H ARG A 7 8.245 4.487 -2.251 1.00 2.23 H new ATOM 0 HA ARG A 7 10.095 6.241 -3.276 1.00 12.21 H new ATOM 0 HB2 ARG A 7 7.246 5.698 -3.504 1.00 73.15 H new ATOM 0 HB3 ARG A 7 7.537 7.423 -3.612 1.00 73.15 H new ATOM 0 HG2 ARG A 7 7.679 6.704 -5.840 1.00 25.20 H new ATOM 0 HG3 ARG A 7 9.357 6.843 -5.354 1.00 25.20 H new ATOM 0 HD2 ARG A 7 9.655 4.515 -5.206 1.00 41.45 H new ATOM 0 HD3 ARG A 7 7.944 4.202 -4.992 1.00 41.45 H new ATOM 0 HE ARG A 7 7.642 4.200 -7.312 1.00 12.20 H new ATOM 0 HH11 ARG A 7 10.813 5.491 -6.454 1.00 42.30 H new ATOM 0 HH12 ARG A 7 11.396 5.485 -8.122 1.00 42.30 H new ATOM 0 HH21 ARG A 7 8.398 4.190 -9.451 1.00 3.33 H new ATOM 0 HH22 ARG A 7 10.034 4.751 -9.813 1.00 3.33 H new ATOM 141 N GLN A 8 8.229 7.669 -0.944 1.00 11.14 N ATOM 142 CA GLN A 8 8.164 8.804 -0.031 1.00 14.41 C ATOM 143 C GLN A 8 9.482 8.980 0.715 1.00 21.43 C ATOM 144 O GLN A 8 9.829 10.084 1.133 1.00 12.44 O ATOM 145 CB GLN A 8 7.020 8.618 0.968 1.00 72.15 C ATOM 146 CG GLN A 8 7.330 7.615 2.067 1.00 13.44 C ATOM 147 CD GLN A 8 6.190 7.462 3.055 1.00 2.14 C ATOM 148 OE1 GLN A 8 5.126 8.060 2.891 1.00 21.31 O ATOM 149 NE2 GLN A 8 6.407 6.658 4.090 1.00 41.03 N ATOM 0 H GLN A 8 7.473 6.993 -0.832 1.00 11.14 H new ATOM 0 HA GLN A 8 7.979 9.702 -0.621 1.00 14.41 H new ATOM 0 HB2 GLN A 8 6.785 9.581 1.422 1.00 72.15 H new ATOM 0 HB3 GLN A 8 6.129 8.292 0.431 1.00 72.15 H new ATOM 0 HG2 GLN A 8 7.550 6.646 1.618 1.00 13.44 H new ATOM 0 HG3 GLN A 8 8.227 7.930 2.599 1.00 13.44 H new ATOM 0 HE21 GLN A 8 7.304 6.182 4.187 1.00 41.03 H new ATOM 0 HE22 GLN A 8 5.677 6.517 4.788 1.00 41.03 H new ATOM 158 N VAL A 9 10.214 7.882 0.880 1.00 51.05 N ATOM 159 CA VAL A 9 11.495 7.914 1.575 1.00 40.32 C ATOM 160 C VAL A 9 12.617 8.351 0.639 1.00 21.45 C ATOM 161 O VAL A 9 13.584 8.982 1.066 1.00 23.04 O ATOM 162 CB VAL A 9 11.845 6.538 2.171 1.00 13.03 C ATOM 163 CG1 VAL A 9 13.245 6.115 1.753 1.00 34.31 C ATOM 164 CG2 VAL A 9 11.718 6.567 3.687 1.00 61.11 C ATOM 0 H VAL A 9 9.941 6.959 0.541 1.00 51.05 H new ATOM 0 HA VAL A 9 11.398 8.638 2.384 1.00 40.32 H new ATOM 0 HB VAL A 9 11.139 5.803 1.784 1.00 13.03 H new ATOM 0 HG11 VAL A 9 13.474 5.140 2.184 1.00 34.31 H new ATOM 0 HG12 VAL A 9 13.297 6.053 0.666 1.00 34.31 H new ATOM 0 HG13 VAL A 9 13.968 6.848 2.109 1.00 34.31 H new ATOM 0 HG21 VAL A 9 11.969 5.587 4.092 1.00 61.11 H new ATOM 0 HG22 VAL A 9 12.400 7.313 4.095 1.00 61.11 H new ATOM 0 HG23 VAL A 9 10.694 6.822 3.962 1.00 61.11 H new ATOM 174 N ILE A 10 12.481 8.010 -0.638 1.00 0.43 N ATOM 175 CA ILE A 10 13.483 8.369 -1.634 1.00 71.40 C ATOM 176 C ILE A 10 13.616 9.882 -1.760 1.00 41.40 C ATOM 177 O ILE A 10 14.698 10.439 -1.570 1.00 31.51 O ATOM 178 CB ILE A 10 13.140 7.778 -3.014 1.00 42.05 C ATOM 179 CG1 ILE A 10 12.840 6.283 -2.893 1.00 64.55 C ATOM 180 CG2 ILE A 10 14.282 8.018 -3.991 1.00 72.42 C ATOM 181 CD1 ILE A 10 12.605 5.604 -4.225 1.00 31.23 C ATOM 0 H ILE A 10 11.687 7.486 -1.007 1.00 0.43 H new ATOM 0 HA ILE A 10 14.431 7.951 -1.294 1.00 71.40 H new ATOM 0 HB ILE A 10 12.250 8.278 -3.396 1.00 42.05 H new ATOM 0 HG12 ILE A 10 13.672 5.794 -2.387 1.00 64.55 H new ATOM 0 HG13 ILE A 10 11.960 6.147 -2.265 1.00 64.55 H new ATOM 0 HG21 ILE A 10 14.025 7.595 -4.962 1.00 72.42 H new ATOM 0 HG22 ILE A 10 14.452 9.090 -4.096 1.00 72.42 H new ATOM 0 HG23 ILE A 10 15.188 7.542 -3.616 1.00 72.42 H new ATOM 0 HD11 ILE A 10 12.398 4.546 -4.063 1.00 31.23 H new ATOM 0 HD12 ILE A 10 11.754 6.068 -4.725 1.00 31.23 H new ATOM 0 HD13 ILE A 10 13.493 5.709 -4.848 1.00 31.23 H new ATOM 193 N ARG A 11 12.509 10.544 -2.080 1.00 73.21 N ATOM 194 CA ARG A 11 12.501 11.994 -2.231 1.00 23.12 C ATOM 195 C ARG A 11 13.464 12.431 -3.331 1.00 4.03 C ATOM 196 O ARG A 11 13.937 13.568 -3.342 1.00 30.13 O ATOM 197 CB ARG A 11 12.879 12.667 -0.910 1.00 41.11 C ATOM 198 CG ARG A 11 11.945 12.322 0.238 1.00 10.53 C ATOM 199 CD ARG A 11 10.495 12.610 -0.118 1.00 11.44 C ATOM 200 NE ARG A 11 10.285 14.013 -0.468 1.00 23.41 N ATOM 201 CZ ARG A 11 10.132 14.980 0.430 1.00 22.50 C ATOM 202 NH1 ARG A 11 10.165 14.697 1.725 1.00 5.41 N ATOM 203 NH2 ARG A 11 9.946 16.232 0.033 1.00 33.20 N ATOM 0 H ARG A 11 11.605 10.099 -2.240 1.00 73.21 H new ATOM 0 HA ARG A 11 11.493 12.300 -2.512 1.00 23.12 H new ATOM 0 HB2 ARG A 11 13.894 12.376 -0.641 1.00 41.11 H new ATOM 0 HB3 ARG A 11 12.884 13.748 -1.051 1.00 41.11 H new ATOM 0 HG2 ARG A 11 12.055 11.268 0.494 1.00 10.53 H new ATOM 0 HG3 ARG A 11 12.225 12.896 1.121 1.00 10.53 H new ATOM 0 HD2 ARG A 11 10.195 11.979 -0.955 1.00 11.44 H new ATOM 0 HD3 ARG A 11 9.856 12.347 0.725 1.00 11.44 H new ATOM 0 HE ARG A 11 10.254 14.264 -1.456 1.00 23.41 H new ATOM 0 HH11 ARG A 11 10.308 13.735 2.033 1.00 5.41 H new ATOM 0 HH12 ARG A 11 10.047 15.441 2.413 1.00 5.41 H new ATOM 0 HH21 ARG A 11 9.920 16.453 -0.962 1.00 33.20 H new ATOM 0 HH22 ARG A 11 9.829 16.974 0.723 1.00 33.20 H new ATOM 217 N LYS A 12 13.752 11.520 -4.255 1.00 12.44 N ATOM 218 CA LYS A 12 14.658 11.810 -5.360 1.00 14.43 C ATOM 219 C LYS A 12 14.302 13.138 -6.021 1.00 10.45 C ATOM 220 O LYS A 12 15.134 14.041 -6.109 1.00 43.40 O ATOM 221 CB LYS A 12 14.609 10.684 -6.395 1.00 1.41 C ATOM 222 CG LYS A 12 13.204 10.185 -6.685 1.00 42.23 C ATOM 223 CD LYS A 12 12.344 11.272 -7.307 1.00 14.30 C ATOM 224 CE LYS A 12 11.367 10.698 -8.322 1.00 31.13 C ATOM 225 NZ LYS A 12 12.068 10.138 -9.510 1.00 75.24 N ATOM 0 H LYS A 12 13.371 10.574 -4.260 1.00 12.44 H new ATOM 0 HA LYS A 12 15.669 11.883 -4.959 1.00 14.43 H new ATOM 0 HB2 LYS A 12 15.060 11.035 -7.323 1.00 1.41 H new ATOM 0 HB3 LYS A 12 15.216 9.850 -6.042 1.00 1.41 H new ATOM 0 HG2 LYS A 12 13.253 9.329 -7.358 1.00 42.23 H new ATOM 0 HG3 LYS A 12 12.742 9.838 -5.761 1.00 42.23 H new ATOM 0 HD2 LYS A 12 11.793 11.793 -6.525 1.00 14.30 H new ATOM 0 HD3 LYS A 12 12.983 12.010 -7.792 1.00 14.30 H new ATOM 0 HE2 LYS A 12 10.770 9.917 -7.851 1.00 31.13 H new ATOM 0 HE3 LYS A 12 10.676 11.478 -8.642 1.00 31.13 H new ATOM 0 HZ1 LYS A 12 11.427 10.149 -10.329 1.00 75.24 H new ATOM 0 HZ2 LYS A 12 12.908 10.713 -9.720 1.00 75.24 H new ATOM 0 HZ3 LYS A 12 12.359 9.159 -9.312 1.00 75.24 H new TER 239 LYS A 12