USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 94 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 0.950 5.694 10.862 1.00 0.00 N ATOM 36 CA LYS A 3 1.727 5.377 9.668 1.00 0.00 C ATOM 37 C LYS A 3 1.333 4.027 9.092 1.00 0.00 C ATOM 38 O LYS A 3 2.041 3.480 8.247 1.00 0.00 O ATOM 39 CB LYS A 3 3.224 5.400 9.981 1.00 0.00 C ATOM 40 CG LYS A 3 4.072 5.972 8.858 1.00 0.00 C ATOM 41 CD LYS A 3 5.506 6.206 9.307 1.00 0.00 C ATOM 42 CE LYS A 3 6.299 6.971 8.260 1.00 0.00 C ATOM 43 NZ LYS A 3 7.767 6.838 8.469 1.00 0.00 N ATOM 0 HA LYS A 3 1.510 6.139 8.920 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.389 5.987 10.884 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.557 4.385 10.196 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.062 5.289 8.009 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.639 6.912 8.516 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.509 6.761 10.245 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.988 5.248 9.502 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.039 6.603 7.267 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.022 8.025 8.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.272 7.374 7.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.020 7.212 9.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.036 5.835 8.412 1.00 0.00 H new ATOM 57 N VAL A 4 0.173 3.509 9.501 1.00 0.00 N ATOM 58 CA VAL A 4 -0.310 2.249 8.951 1.00 0.00 C ATOM 59 C VAL A 4 -0.400 2.387 7.438 1.00 0.00 C ATOM 60 O VAL A 4 -0.413 1.404 6.697 1.00 0.00 O ATOM 61 CB VAL A 4 -1.689 1.861 9.518 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.059 0.445 9.103 1.00 0.00 C ATOM 63 CG2 VAL A 4 -1.702 2.001 11.032 1.00 0.00 C ATOM 0 H VAL A 4 -0.437 3.936 10.198 1.00 0.00 H new ATOM 0 HA VAL A 4 0.388 1.460 9.230 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.435 2.541 9.107 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.036 0.189 9.513 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.094 0.382 8.015 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.312 -0.252 9.483 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.684 1.723 11.415 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.945 1.347 11.464 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.486 3.034 11.304 1.00 0.00 H new ATOM 73 N SER A 5 -0.428 3.646 7.005 1.00 0.00 N ATOM 74 CA SER A 5 -0.476 4.012 5.602 1.00 0.00 C ATOM 75 C SER A 5 0.459 3.144 4.777 1.00 0.00 C ATOM 76 O SER A 5 0.193 2.847 3.614 1.00 0.00 O ATOM 77 CB SER A 5 -0.074 5.480 5.469 1.00 0.00 C ATOM 78 OG SER A 5 -0.446 6.007 4.208 1.00 0.00 O ATOM 0 H SER A 5 -0.418 4.449 7.634 1.00 0.00 H new ATOM 0 HA SER A 5 -1.488 3.860 5.228 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.546 6.061 6.261 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.004 5.577 5.602 1.00 0.00 H new ATOM 0 HG SER A 5 -0.177 6.948 4.154 1.00 0.00 H new ATOM 84 N LYS A 6 1.551 2.741 5.400 1.00 0.00 N ATOM 85 CA LYS A 6 2.540 1.897 4.745 1.00 0.00 C ATOM 86 C LYS A 6 1.906 0.583 4.320 1.00 0.00 C ATOM 87 O LYS A 6 2.067 0.144 3.181 1.00 0.00 O ATOM 88 CB LYS A 6 3.725 1.635 5.676 1.00 0.00 C ATOM 89 CG LYS A 6 4.970 1.145 4.954 1.00 0.00 C ATOM 90 CD LYS A 6 5.512 2.198 3.998 1.00 0.00 C ATOM 91 CE LYS A 6 5.760 1.621 2.614 1.00 0.00 C ATOM 92 NZ LYS A 6 6.920 2.268 1.941 1.00 0.00 N ATOM 0 H LYS A 6 1.778 2.985 6.364 1.00 0.00 H new ATOM 0 HA LYS A 6 2.906 2.416 3.859 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.964 2.553 6.213 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.433 0.896 6.422 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.737 0.886 5.684 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.737 0.235 4.401 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.805 3.025 3.927 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.441 2.607 4.395 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.939 0.549 2.695 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.867 1.750 2.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.055 1.846 1.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.739 3.287 1.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.777 2.123 2.512 1.00 0.00 H new ATOM 106 N ARG A 7 1.165 -0.034 5.235 1.00 0.00 N ATOM 107 CA ARG A 7 0.489 -1.286 4.934 1.00 0.00 C ATOM 108 C ARG A 7 -0.507 -1.068 3.806 1.00 0.00 C ATOM 109 O ARG A 7 -0.607 -1.876 2.883 1.00 0.00 O ATOM 110 CB ARG A 7 -0.228 -1.825 6.170 1.00 0.00 C ATOM 111 CG ARG A 7 0.678 -2.607 7.107 1.00 0.00 C ATOM 112 CD ARG A 7 1.060 -3.955 6.517 1.00 0.00 C ATOM 113 NE ARG A 7 0.018 -4.958 6.723 1.00 0.00 N ATOM 114 CZ ARG A 7 0.225 -6.270 6.640 1.00 0.00 C ATOM 115 NH1 ARG A 7 1.431 -6.742 6.352 1.00 0.00 N ATOM 116 NH2 ARG A 7 -0.778 -7.113 6.844 1.00 0.00 N ATOM 0 H ARG A 7 1.019 0.311 6.184 1.00 0.00 H new ATOM 0 HA ARG A 7 1.233 -2.020 4.625 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.669 -0.991 6.716 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.049 -2.467 5.852 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.580 -2.029 7.310 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.174 -2.756 8.062 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.249 -3.843 5.449 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.989 -4.299 6.971 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.924 -4.634 6.943 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.206 -6.098 6.193 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.583 -7.749 6.290 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.708 -6.756 7.064 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.620 -8.119 6.780 1.00 0.00 H new ATOM 130 N LEU A 8 -1.226 0.048 3.878 1.00 0.00 N ATOM 131 CA LEU A 8 -2.195 0.391 2.851 1.00 0.00 C ATOM 132 C LEU A 8 -1.472 0.634 1.536 1.00 0.00 C ATOM 133 O LEU A 8 -1.895 0.158 0.483 1.00 0.00 O ATOM 134 CB LEU A 8 -2.992 1.634 3.251 1.00 0.00 C ATOM 135 CG LEU A 8 -4.268 1.357 4.049 1.00 0.00 C ATOM 136 CD1 LEU A 8 -4.012 1.520 5.540 1.00 0.00 C ATOM 137 CD2 LEU A 8 -5.391 2.278 3.596 1.00 0.00 C ATOM 0 H LEU A 8 -1.154 0.727 4.636 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.894 -0.437 2.735 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.347 2.286 3.841 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.259 2.182 2.347 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.572 0.327 3.864 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.931 1.319 6.091 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.239 0.819 5.855 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.682 2.539 5.743 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.290 2.067 4.174 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.095 3.316 3.751 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.593 2.112 2.538 1.00 0.00 H new ATOM 149 N GLU A 9 -0.362 1.365 1.609 1.00 0.00 N ATOM 150 CA GLU A 9 0.432 1.649 0.425 1.00 0.00 C ATOM 151 C GLU A 9 0.987 0.353 -0.153 1.00 0.00 C ATOM 152 O GLU A 9 1.226 0.250 -1.356 1.00 0.00 O ATOM 153 CB GLU A 9 1.574 2.610 0.764 1.00 0.00 C ATOM 154 CG GLU A 9 1.306 4.045 0.341 1.00 0.00 C ATOM 155 CD GLU A 9 1.907 4.376 -1.011 1.00 0.00 C ATOM 156 OE1 GLU A 9 2.972 3.812 -1.341 1.00 0.00 O ATOM 157 OE2 GLU A 9 1.314 5.199 -1.739 1.00 0.00 O ATOM 0 H GLU A 9 0.003 1.768 2.472 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.208 2.123 -0.320 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.753 2.584 1.839 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.487 2.262 0.281 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.230 4.215 0.308 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.713 4.723 1.091 1.00 0.00 H new ATOM 164 N LYS A 10 1.180 -0.642 0.712 1.00 0.00 N ATOM 165 CA LYS A 10 1.692 -1.934 0.281 1.00 0.00 C ATOM 166 C LYS A 10 0.643 -2.668 -0.545 1.00 0.00 C ATOM 167 O LYS A 10 0.960 -3.306 -1.549 1.00 0.00 O ATOM 168 CB LYS A 10 2.093 -2.780 1.491 1.00 0.00 C ATOM 169 CG LYS A 10 3.224 -3.753 1.204 1.00 0.00 C ATOM 170 CD LYS A 10 3.422 -4.731 2.350 1.00 0.00 C ATOM 171 CE LYS A 10 4.579 -5.679 2.079 1.00 0.00 C ATOM 172 NZ LYS A 10 4.507 -6.900 2.929 1.00 0.00 N ATOM 0 H LYS A 10 0.989 -0.575 1.712 1.00 0.00 H new ATOM 0 HA LYS A 10 2.574 -1.768 -0.337 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.392 -2.118 2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.224 -3.338 1.838 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.008 -4.303 0.288 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.147 -3.199 1.033 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.610 -4.180 3.272 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.508 -5.305 2.502 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.573 -5.967 1.028 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.522 -5.163 2.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.313 -7.521 2.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.538 -6.627 3.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.619 -7.406 2.735 1.00 0.00 H new ATOM 186 N LEU A 11 -0.612 -2.566 -0.115 1.00 0.00 N ATOM 187 CA LEU A 11 -1.714 -3.212 -0.814 1.00 0.00 C ATOM 188 C LEU A 11 -1.980 -2.528 -2.152 1.00 0.00 C ATOM 189 O LEU A 11 -2.314 -3.183 -3.139 1.00 0.00 O ATOM 190 CB LEU A 11 -2.979 -3.186 0.048 1.00 0.00 C ATOM 191 CG LEU A 11 -3.184 -4.416 0.934 1.00 0.00 C ATOM 192 CD1 LEU A 11 -3.493 -5.639 0.085 1.00 0.00 C ATOM 193 CD2 LEU A 11 -1.956 -4.660 1.798 1.00 0.00 C ATOM 0 H LEU A 11 -0.889 -2.041 0.715 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.436 -4.249 -1.004 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.949 -2.301 0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.844 -3.080 -0.606 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.034 -4.231 1.590 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.636 -6.504 0.732 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.402 -5.462 -0.490 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.663 -5.828 -0.596 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.119 -5.539 2.422 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.088 -4.825 1.159 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.780 -3.792 2.433 1.00 0.00 H new