USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 136 hydrogens (2 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 ALA N :NH3+ 136:sc= -0.135 (180deg=-0.42) USER MOD Single : A 4 LYS NZ :NH3+ -170:sc= -0.115 (180deg=-0.314) USER MOD Single : A 5 THR OG1 : rot 131:sc= -7.61! USER MOD Single : A 8 LYS NZ :NH3+ 161:sc= 0.0267 (180deg=-0.314) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.893 2.122 5.045 1.00 0.00 N ATOM 2 CA ALA A 1 -1.287 2.382 3.706 1.00 0.00 C ATOM 3 C ALA A 1 -2.387 2.654 2.684 1.00 0.00 C ATOM 4 O ALA A 1 -3.474 2.120 2.801 1.00 0.00 O ATOM 5 CB ALA A 1 -0.530 1.101 3.368 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.422 1.307 5.487 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.774 2.960 5.649 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.906 1.917 4.933 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.630 3.252 3.700 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.052 1.207 2.394 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.230 0.916 4.127 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.227 0.263 3.341 1.00 0.00 H new ATOM 13 N LEU A 2 -2.157 3.492 1.691 1.00 0.00 N ATOM 14 CA LEU A 2 -3.268 3.756 0.734 1.00 0.00 C ATOM 15 C LEU A 2 -2.848 4.258 -0.623 1.00 0.00 C ATOM 16 O LEU A 2 -3.693 4.481 -1.468 1.00 0.00 O ATOM 17 CB LEU A 2 -4.205 4.778 1.386 1.00 0.00 C ATOM 18 CG LEU A 2 -3.605 5.541 2.600 1.00 0.00 C ATOM 19 CD1 LEU A 2 -3.690 4.700 3.872 1.00 0.00 C ATOM 20 CD2 LEU A 2 -2.147 5.948 2.338 1.00 0.00 C ATOM 0 H LEU A 2 -1.281 3.983 1.512 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.749 2.797 0.539 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.506 5.505 0.632 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.109 4.263 1.711 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.196 6.446 2.738 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.263 5.257 4.706 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.733 4.469 4.086 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -3.134 3.773 3.733 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.756 6.480 3.206 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.547 5.056 2.158 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -2.102 6.598 1.464 1.00 0.00 H new ATOM 32 N TRP A 3 -1.605 4.397 -0.874 1.00 0.00 N ATOM 33 CA TRP A 3 -1.193 4.860 -2.227 1.00 0.00 C ATOM 34 C TRP A 3 0.317 5.022 -2.292 1.00 0.00 C ATOM 35 O TRP A 3 0.914 4.912 -3.342 1.00 0.00 O ATOM 36 CB TRP A 3 -1.905 6.184 -2.415 1.00 0.00 C ATOM 37 CG TRP A 3 -1.397 7.134 -1.390 1.00 0.00 C ATOM 38 CD1 TRP A 3 -0.145 7.636 -1.348 1.00 0.00 C ATOM 39 CD2 TRP A 3 -2.096 7.674 -0.248 1.00 0.00 C ATOM 40 NE1 TRP A 3 -0.022 8.424 -0.225 1.00 0.00 N ATOM 41 CE2 TRP A 3 -1.205 8.488 0.480 1.00 0.00 C ATOM 42 CE3 TRP A 3 -3.408 7.534 0.224 1.00 0.00 C ATOM 43 CZ2 TRP A 3 -1.596 9.133 1.648 1.00 0.00 C ATOM 44 CZ3 TRP A 3 -3.813 8.190 1.396 1.00 0.00 C ATOM 45 CH2 TRP A 3 -2.908 8.986 2.108 1.00 0.00 C ATOM 0 H TRP A 3 -0.846 4.216 -0.217 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.454 4.151 -3.013 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.725 6.574 -3.417 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.982 6.054 -2.312 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.632 7.451 -2.075 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.837 8.900 0.050 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.111 6.918 -0.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.892 9.742 2.195 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.827 8.080 1.750 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.223 9.486 3.012 1.00 0.00 H new ATOM 56 N LYS A 4 0.938 5.238 -1.167 1.00 0.00 N ATOM 57 CA LYS A 4 2.430 5.333 -1.143 1.00 0.00 C ATOM 58 C LYS A 4 2.964 4.092 -0.406 1.00 0.00 C ATOM 59 O LYS A 4 4.151 3.867 -0.296 1.00 0.00 O ATOM 60 CB LYS A 4 2.779 6.648 -0.416 1.00 0.00 C ATOM 61 CG LYS A 4 3.052 6.421 1.079 1.00 0.00 C ATOM 62 CD LYS A 4 2.307 7.477 1.897 1.00 0.00 C ATOM 63 CE LYS A 4 0.932 6.936 2.298 1.00 0.00 C ATOM 64 NZ LYS A 4 1.094 6.471 3.703 1.00 0.00 N ATOM 0 H LYS A 4 0.481 5.353 -0.262 1.00 0.00 H new ATOM 0 HA LYS A 4 2.881 5.352 -2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.656 7.098 -0.881 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.958 7.356 -0.532 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.727 5.422 1.372 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.122 6.479 1.278 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.882 7.735 2.787 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.194 8.391 1.314 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.167 7.709 2.224 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.624 6.119 1.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.250 5.936 3.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.932 5.859 3.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.213 7.293 4.329 1.00 0.00 H new ATOM 78 N THR A 5 2.054 3.298 0.102 1.00 0.00 N ATOM 79 CA THR A 5 2.400 2.059 0.859 1.00 0.00 C ATOM 80 C THR A 5 1.348 0.981 0.563 1.00 0.00 C ATOM 81 O THR A 5 1.656 -0.185 0.448 1.00 0.00 O ATOM 82 CB THR A 5 2.335 2.518 2.320 1.00 0.00 C ATOM 83 OG1 THR A 5 2.128 1.407 3.166 1.00 0.00 O ATOM 84 CG2 THR A 5 1.184 3.519 2.495 1.00 0.00 C ATOM 0 H THR A 5 1.051 3.466 0.019 1.00 0.00 H new ATOM 0 HA THR A 5 3.368 1.628 0.604 1.00 0.00 H new ATOM 0 HB THR A 5 3.277 2.998 2.585 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.776 1.430 3.901 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.139 3.844 3.534 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.352 4.383 1.852 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.242 3.042 2.223 1.00 0.00 H new ATOM 92 N LEU A 6 0.110 1.385 0.400 1.00 0.00 N ATOM 93 CA LEU A 6 -0.984 0.427 0.065 1.00 0.00 C ATOM 94 C LEU A 6 -0.669 -0.260 -1.256 1.00 0.00 C ATOM 95 O LEU A 6 -1.269 -1.223 -1.607 1.00 0.00 O ATOM 96 CB LEU A 6 -2.191 1.336 -0.073 1.00 0.00 C ATOM 97 CG LEU A 6 -3.196 0.845 -1.120 1.00 0.00 C ATOM 98 CD1 LEU A 6 -4.596 0.959 -0.536 1.00 0.00 C ATOM 99 CD2 LEU A 6 -3.117 1.725 -2.370 1.00 0.00 C ATOM 0 H LEU A 6 -0.190 2.356 0.487 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.129 -0.364 0.801 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.691 1.416 0.892 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.855 2.338 -0.342 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.970 -0.187 -1.387 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.325 0.613 -1.269 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.666 0.346 0.363 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.801 1.999 -0.283 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.834 1.370 -3.110 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.350 2.756 -2.104 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.111 1.676 -2.787 1.00 0.00 H new ATOM 111 N LEU A 7 0.286 0.244 -1.960 1.00 0.00 N ATOM 112 CA LEU A 7 0.692 -0.363 -3.250 1.00 0.00 C ATOM 113 C LEU A 7 1.645 -1.475 -2.898 1.00 0.00 C ATOM 114 O LEU A 7 1.654 -2.540 -3.483 1.00 0.00 O ATOM 115 CB LEU A 7 1.416 0.724 -4.072 1.00 0.00 C ATOM 116 CG LEU A 7 0.923 2.136 -3.714 1.00 0.00 C ATOM 117 CD1 LEU A 7 -0.590 2.121 -3.458 1.00 0.00 C ATOM 118 CD2 LEU A 7 1.643 2.623 -2.452 1.00 0.00 C ATOM 0 H LEU A 7 0.819 1.072 -1.694 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.149 -0.744 -3.830 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.490 0.658 -3.895 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.256 0.542 -5.135 1.00 0.00 H new ATOM 0 HG LEU A 7 1.138 2.806 -4.546 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.926 3.127 -3.206 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.107 1.780 -4.355 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.813 1.446 -2.632 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.294 3.624 -2.197 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.430 1.944 -1.627 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.718 2.648 -2.633 1.00 0.00 H new ATOM 130 N LYS A 8 2.410 -1.240 -1.885 1.00 0.00 N ATOM 131 CA LYS A 8 3.320 -2.273 -1.403 1.00 0.00 C ATOM 132 C LYS A 8 2.473 -3.249 -0.606 1.00 0.00 C ATOM 133 O LYS A 8 2.703 -4.441 -0.585 1.00 0.00 O ATOM 134 CB LYS A 8 4.326 -1.519 -0.529 1.00 0.00 C ATOM 135 CG LYS A 8 5.511 -1.094 -1.389 1.00 0.00 C ATOM 136 CD LYS A 8 4.995 -0.263 -2.565 1.00 0.00 C ATOM 137 CE LYS A 8 4.496 1.088 -2.053 1.00 0.00 C ATOM 138 NZ LYS A 8 5.725 1.830 -1.659 1.00 0.00 N ATOM 0 H LYS A 8 2.438 -0.361 -1.368 1.00 0.00 H new ATOM 0 HA LYS A 8 3.848 -2.835 -2.173 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.854 -0.645 -0.080 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.664 -2.154 0.290 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.217 -0.512 -0.797 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.047 -1.971 -1.753 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.789 -0.116 -3.297 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.188 -0.792 -3.072 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.943 1.623 -2.825 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.821 0.964 -1.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.515 2.847 -1.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.050 1.495 -0.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.471 1.667 -2.365 1.00 0.00 H new ATOM 152 N LYS A 9 1.449 -2.726 -0.001 1.00 0.00 N ATOM 153 CA LYS A 9 0.494 -3.558 0.756 1.00 0.00 C ATOM 154 C LYS A 9 -0.528 -4.089 -0.193 1.00 0.00 C ATOM 155 O LYS A 9 -1.191 -5.065 0.062 1.00 0.00 O ATOM 156 CB LYS A 9 -0.170 -2.595 1.721 1.00 0.00 C ATOM 157 CG LYS A 9 0.457 -2.756 3.096 1.00 0.00 C ATOM 158 CD LYS A 9 1.942 -2.424 2.995 1.00 0.00 C ATOM 159 CE LYS A 9 2.199 -1.086 3.671 1.00 0.00 C ATOM 160 NZ LYS A 9 2.757 -1.425 5.010 1.00 0.00 N ATOM 0 H LYS A 9 1.233 -1.729 -0.003 1.00 0.00 H new ATOM 0 HA LYS A 9 0.967 -4.397 1.266 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.050 -1.570 1.371 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.241 -2.792 1.771 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.030 -2.096 3.814 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.321 -3.775 3.457 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.535 -3.205 3.470 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.248 -2.382 1.950 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.899 -0.482 3.094 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.279 -0.508 3.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.959 -0.549 5.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.066 -1.994 5.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.636 -1.968 4.892 1.00 0.00 H new ATOM 174 N VAL A 10 -0.662 -3.432 -1.281 1.00 0.00 N ATOM 175 CA VAL A 10 -1.634 -3.845 -2.278 1.00 0.00 C ATOM 176 C VAL A 10 -1.468 -5.340 -2.525 1.00 0.00 C ATOM 177 O VAL A 10 -2.429 -6.063 -2.692 1.00 0.00 O ATOM 178 CB VAL A 10 -1.269 -3.017 -3.489 1.00 0.00 C ATOM 179 CG1 VAL A 10 -1.072 -3.911 -4.704 1.00 0.00 C ATOM 180 CG2 VAL A 10 -2.399 -2.018 -3.724 1.00 0.00 C ATOM 0 H VAL A 10 -0.121 -2.602 -1.525 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.676 -3.693 -1.995 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.331 -2.488 -3.322 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.810 -3.299 -5.567 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.270 -4.622 -4.506 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.995 -4.453 -4.910 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.166 -1.403 -4.593 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.330 -2.557 -3.899 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.509 -1.380 -2.847 1.00 0.00 H new ATOM 190 N LEU A 11 -0.247 -5.815 -2.495 1.00 0.00 N ATOM 191 CA LEU A 11 -0.013 -7.275 -2.671 1.00 0.00 C ATOM 192 C LEU A 11 -0.983 -7.993 -1.738 1.00 0.00 C ATOM 193 O LEU A 11 -1.584 -8.993 -2.071 1.00 0.00 O ATOM 194 CB LEU A 11 1.438 -7.500 -2.236 1.00 0.00 C ATOM 195 CG LEU A 11 2.415 -7.068 -3.345 1.00 0.00 C ATOM 196 CD1 LEU A 11 1.904 -5.819 -4.077 1.00 0.00 C ATOM 197 CD2 LEU A 11 3.772 -6.747 -2.715 1.00 0.00 C ATOM 0 H LEU A 11 0.593 -5.254 -2.356 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.168 -7.639 -3.687 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.641 -6.935 -1.326 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.592 -8.553 -1.999 1.00 0.00 H new ATOM 0 HG LEU A 11 2.503 -7.883 -4.064 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.614 -5.537 -4.854 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.936 -6.033 -4.530 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.799 -4.999 -3.367 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.471 -6.440 -3.493 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.656 -5.939 -1.992 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.157 -7.633 -2.210 1.00 0.00 H new ATOM 209 N LYS A 12 -1.173 -7.416 -0.587 1.00 0.00 N ATOM 210 CA LYS A 12 -2.149 -7.955 0.402 1.00 0.00 C ATOM 211 C LYS A 12 -3.268 -6.921 0.564 1.00 0.00 C ATOM 212 O LYS A 12 -3.852 -6.768 1.615 1.00 0.00 O ATOM 213 CB LYS A 12 -1.354 -8.094 1.697 1.00 0.00 C ATOM 214 CG LYS A 12 -0.089 -8.915 1.435 1.00 0.00 C ATOM 215 CD LYS A 12 0.768 -8.949 2.699 1.00 0.00 C ATOM 216 CE LYS A 12 1.747 -7.771 2.687 1.00 0.00 C ATOM 217 NZ LYS A 12 1.548 -7.092 3.996 1.00 0.00 N ATOM 0 H LYS A 12 -0.683 -6.575 -0.282 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.597 -8.905 0.110 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.088 -7.109 2.080 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.963 -8.579 2.460 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.356 -9.929 1.137 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.476 -8.479 0.611 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.132 -8.898 3.583 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.316 -9.890 2.754 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.775 -8.114 2.572 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.542 -7.095 1.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.185 -6.273 4.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.562 -6.771 4.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.757 -7.757 4.768 1.00 0.00 H new ATOM 231 N ALA A 13 -3.477 -6.174 -0.483 1.00 0.00 N ATOM 232 CA ALA A 13 -4.536 -5.108 -0.526 1.00 0.00 C ATOM 233 C ALA A 13 -5.222 -4.498 0.834 1.00 0.00 C ATOM 234 O ALA A 13 -6.056 -5.034 1.267 1.00 0.00 O ATOM 235 CB ALA A 13 -5.682 -5.727 -1.284 1.00 0.00 C ATOM 0 H ALA A 13 -2.940 -6.257 -1.346 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.994 -4.253 -0.931 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.499 -5.009 -1.359 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.349 -6.004 -2.284 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.028 -6.617 -0.758 1.00 0.00 H new HETATM 241 N NH2 A 14 -5.351 -3.386 0.983 1.00 0.00 N TER 244 NH2 A 14