USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 92 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -150:sc= -0.109 (180deg=-0.638) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -7.397 6.600 7.043 1.00 0.00 N ATOM 36 CA LYS A 3 -5.966 6.313 7.052 1.00 0.00 C ATOM 37 C LYS A 3 -5.685 4.884 6.616 1.00 0.00 C ATOM 38 O LYS A 3 -4.558 4.406 6.741 1.00 0.00 O ATOM 39 CB LYS A 3 -5.378 6.566 8.441 1.00 0.00 C ATOM 40 CG LYS A 3 -3.872 6.775 8.435 1.00 0.00 C ATOM 41 CD LYS A 3 -3.501 8.130 7.854 1.00 0.00 C ATOM 42 CE LYS A 3 -2.053 8.159 7.391 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.667 9.496 6.860 1.00 0.00 N ATOM 0 HA LYS A 3 -5.489 6.984 6.338 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.857 7.444 8.875 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.617 5.721 9.087 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.488 6.697 9.452 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.396 5.986 7.853 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.157 8.359 7.015 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.660 8.905 8.604 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.400 7.897 8.224 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.903 7.405 6.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.673 9.475 6.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.273 9.736 6.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.785 10.213 7.604 1.00 0.00 H new ATOM 57 N VAL A 4 -6.691 4.213 6.050 1.00 0.00 N ATOM 58 CA VAL A 4 -6.489 2.861 5.547 1.00 0.00 C ATOM 59 C VAL A 4 -5.346 2.884 4.540 1.00 0.00 C ATOM 60 O VAL A 4 -4.725 1.864 4.241 1.00 0.00 O ATOM 61 CB VAL A 4 -7.760 2.296 4.882 1.00 0.00 C ATOM 62 CG1 VAL A 4 -8.203 3.183 3.729 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.528 0.868 4.409 1.00 0.00 C ATOM 0 H VAL A 4 -7.636 4.579 5.932 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.249 2.211 6.389 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.558 2.283 5.624 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.101 2.766 3.274 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.416 4.185 4.102 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.409 3.235 2.984 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.437 0.487 3.943 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.714 0.853 3.684 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.267 0.240 5.261 1.00 0.00 H new ATOM 73 N PHE A 5 -5.069 4.093 4.054 1.00 0.00 N ATOM 74 CA PHE A 5 -3.998 4.353 3.110 1.00 0.00 C ATOM 75 C PHE A 5 -2.747 3.574 3.473 1.00 0.00 C ATOM 76 O PHE A 5 -1.979 3.160 2.607 1.00 0.00 O ATOM 77 CB PHE A 5 -3.695 5.850 3.116 1.00 0.00 C ATOM 78 CG PHE A 5 -2.886 6.310 1.936 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.405 6.239 0.654 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.607 6.813 2.111 1.00 0.00 C ATOM 81 CE1 PHE A 5 -2.663 6.661 -0.433 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.860 7.236 1.028 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.389 7.160 -0.246 1.00 0.00 C ATOM 0 H PHE A 5 -5.594 4.928 4.313 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.314 4.033 2.117 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.635 6.401 3.137 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.159 6.099 4.032 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.401 5.849 0.502 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.189 6.875 3.105 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.079 6.601 -1.428 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.136 7.626 1.177 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.807 7.490 -1.094 1.00 0.00 H new ATOM 93 N LYS A 6 -2.559 3.379 4.765 1.00 0.00 N ATOM 94 CA LYS A 6 -1.409 2.644 5.271 1.00 0.00 C ATOM 95 C LYS A 6 -1.412 1.226 4.724 1.00 0.00 C ATOM 96 O LYS A 6 -0.401 0.746 4.211 1.00 0.00 O ATOM 97 CB LYS A 6 -1.416 2.622 6.801 1.00 0.00 C ATOM 98 CG LYS A 6 -0.039 2.812 7.418 1.00 0.00 C ATOM 99 CD LYS A 6 0.088 2.074 8.742 1.00 0.00 C ATOM 100 CE LYS A 6 0.240 3.039 9.907 1.00 0.00 C ATOM 101 NZ LYS A 6 1.432 3.918 9.749 1.00 0.00 N ATOM 0 H LYS A 6 -3.191 3.721 5.489 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.502 3.148 4.938 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.079 3.407 7.164 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.829 1.672 7.141 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.723 2.453 6.726 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.147 3.875 7.574 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.792 1.450 8.898 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.949 1.407 8.706 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.656 3.654 9.988 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.325 2.476 10.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.802 4.172 10.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.166 3.414 9.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.161 4.782 9.238 1.00 0.00 H new ATOM 115 N ARG A 7 -2.562 0.564 4.814 1.00 0.00 N ATOM 116 CA ARG A 7 -2.690 -0.791 4.300 1.00 0.00 C ATOM 117 C ARG A 7 -2.445 -0.791 2.800 1.00 0.00 C ATOM 118 O ARG A 7 -1.761 -1.665 2.268 1.00 0.00 O ATOM 119 CB ARG A 7 -4.075 -1.358 4.607 1.00 0.00 C ATOM 120 CG ARG A 7 -4.139 -2.141 5.908 1.00 0.00 C ATOM 121 CD ARG A 7 -3.879 -3.622 5.681 1.00 0.00 C ATOM 122 NE ARG A 7 -3.570 -4.321 6.925 1.00 0.00 N ATOM 123 CZ ARG A 7 -3.638 -5.643 7.070 1.00 0.00 C ATOM 124 NH1 ARG A 7 -4.001 -6.411 6.050 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.341 -6.198 8.237 1.00 0.00 N ATOM 0 H ARG A 7 -3.411 0.942 5.235 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.948 -1.423 4.788 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.792 -0.538 4.651 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.382 -2.007 3.787 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.404 -1.745 6.609 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.119 -2.009 6.366 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.755 -4.077 5.218 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.051 -3.742 4.983 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.285 -3.764 7.731 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.229 -5.989 5.150 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.051 -7.423 6.166 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.060 -5.612 9.024 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.393 -7.211 8.348 1.00 0.00 H new ATOM 139 N LEU A 8 -2.991 0.217 2.125 1.00 0.00 N ATOM 140 CA LEU A 8 -2.812 0.353 0.690 1.00 0.00 C ATOM 141 C LEU A 8 -1.345 0.608 0.384 1.00 0.00 C ATOM 142 O LEU A 8 -0.780 0.025 -0.541 1.00 0.00 O ATOM 143 CB LEU A 8 -3.674 1.494 0.144 1.00 0.00 C ATOM 144 CG LEU A 8 -4.989 1.059 -0.505 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.091 2.064 -0.207 1.00 0.00 C ATOM 146 CD2 LEU A 8 -4.811 0.892 -2.007 1.00 0.00 C ATOM 0 H LEU A 8 -3.560 0.949 2.552 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.126 -0.571 0.205 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.899 2.181 0.960 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.091 2.050 -0.590 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.279 0.097 -0.083 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.018 1.737 -0.677 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.236 2.136 0.871 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.809 3.040 -0.601 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.756 0.582 -2.453 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.497 1.840 -2.444 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.052 0.134 -2.201 1.00 0.00 H new ATOM 158 N GLU A 9 -0.725 1.473 1.184 1.00 0.00 N ATOM 159 CA GLU A 9 0.685 1.785 1.009 1.00 0.00 C ATOM 160 C GLU A 9 1.529 0.537 1.237 1.00 0.00 C ATOM 161 O GLU A 9 2.611 0.395 0.668 1.00 0.00 O ATOM 162 CB GLU A 9 1.113 2.895 1.972 1.00 0.00 C ATOM 163 CG GLU A 9 2.080 3.894 1.358 1.00 0.00 C ATOM 164 CD GLU A 9 2.595 4.901 2.366 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.637 4.628 2.999 1.00 0.00 O ATOM 166 OE2 GLU A 9 1.958 5.964 2.523 1.00 0.00 O ATOM 0 H GLU A 9 -1.177 1.966 1.954 1.00 0.00 H new ATOM 0 HA GLU A 9 0.839 2.135 -0.012 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.226 3.426 2.318 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.577 2.444 2.849 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.923 3.358 0.923 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.583 4.422 0.544 1.00 0.00 H new ATOM 173 N LYS A 10 1.019 -0.374 2.065 1.00 0.00 N ATOM 174 CA LYS A 10 1.723 -1.616 2.353 1.00 0.00 C ATOM 175 C LYS A 10 1.718 -2.521 1.126 1.00 0.00 C ATOM 176 O LYS A 10 2.726 -3.146 0.797 1.00 0.00 O ATOM 177 CB LYS A 10 1.076 -2.334 3.540 1.00 0.00 C ATOM 178 CG LYS A 10 1.796 -2.099 4.859 1.00 0.00 C ATOM 179 CD LYS A 10 0.827 -1.712 5.964 1.00 0.00 C ATOM 180 CE LYS A 10 -0.011 -2.900 6.411 1.00 0.00 C ATOM 181 NZ LYS A 10 -0.248 -2.891 7.881 1.00 0.00 N ATOM 0 H LYS A 10 0.125 -0.273 2.545 1.00 0.00 H new ATOM 0 HA LYS A 10 2.755 -1.378 2.611 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.042 -2.002 3.636 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.049 -3.404 3.336 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.334 -3.002 5.146 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.539 -1.311 4.733 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.382 -1.316 6.814 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.172 -0.915 5.612 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.968 -2.886 5.889 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.492 -3.825 6.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.823 -3.717 8.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.664 -2.930 8.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.751 -2.020 8.146 1.00 0.00 H new ATOM 195 N SER A 11 0.574 -2.579 0.451 1.00 0.00 N ATOM 196 CA SER A 11 0.432 -3.400 -0.744 1.00 0.00 C ATOM 197 C SER A 11 1.234 -2.812 -1.901 1.00 0.00 C ATOM 198 O SER A 11 1.768 -3.544 -2.734 1.00 0.00 O ATOM 199 CB SER A 11 -1.042 -3.518 -1.137 1.00 0.00 C ATOM 200 OG SER A 11 -1.308 -4.768 -1.750 1.00 0.00 O ATOM 0 H SER A 11 -0.268 -2.066 0.713 1.00 0.00 H new ATOM 0 HA SER A 11 0.820 -4.394 -0.522 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.668 -3.403 -0.252 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.305 -2.711 -1.821 1.00 0.00 H new ATOM 0 HG SER A 11 -2.257 -4.819 -1.990 1.00 0.00 H new