USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 56 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 Set 1.1: A 11 CYS SG : rot 12:sc= 0.75 USER MOD Set 1.2: A 15 ASN : amide:sc= 0.8 K(o=1.5,f=0.57) USER MOD Single : A 8 ASN : amide:sc= -0.0102 K(o=-0.01,f=-8!) USER MOD Single : A 14 ASN : amide:sc= -1.48! K(o=-1.5!,f=-0.0073) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.265 -2.042 3.291 1.00 0.00 N ATOM 105 CA ASN A 8 -2.519 -3.319 2.648 1.00 0.00 C ATOM 106 C ASN A 8 -1.218 -4.071 2.430 1.00 0.00 C ATOM 107 O ASN A 8 -0.346 -3.622 1.683 1.00 0.00 O ATOM 108 CB ASN A 8 -3.197 -3.094 1.298 1.00 0.00 C ATOM 109 CG ASN A 8 -3.851 -4.343 0.744 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.199 -5.367 0.543 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.145 -4.261 0.481 1.00 0.00 N ATOM 0 HA ASN A 8 -3.170 -3.907 3.295 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.950 -2.313 1.402 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.458 -2.731 0.584 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.639 -5.066 0.097 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.648 -3.393 0.663 1.00 0.00 H new ATOM 118 N PRO A 9 -1.065 -5.235 3.069 1.00 0.00 N ATOM 119 CA PRO A 9 0.138 -6.046 2.927 1.00 0.00 C ATOM 120 C PRO A 9 0.297 -6.587 1.509 1.00 0.00 C ATOM 121 O PRO A 9 1.402 -6.614 0.972 1.00 0.00 O ATOM 122 CB PRO A 9 -0.072 -7.190 3.925 1.00 0.00 C ATOM 123 CG PRO A 9 -1.545 -7.253 4.143 1.00 0.00 C ATOM 124 CD PRO A 9 -2.054 -5.849 3.974 1.00 0.00 C ATOM 0 HA PRO A 9 1.044 -5.471 3.118 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.308 -8.132 3.530 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.457 -7.000 4.859 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.016 -7.927 3.427 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.775 -7.634 5.138 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.056 -5.833 3.545 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.107 -5.323 4.927 1.00 0.00 H new ATOM 132 N ALA A 10 -0.813 -7.005 0.910 1.00 0.00 N ATOM 133 CA ALA A 10 -0.802 -7.542 -0.445 1.00 0.00 C ATOM 134 C ALA A 10 -0.354 -6.490 -1.452 1.00 0.00 C ATOM 135 O ALA A 10 0.529 -6.747 -2.267 1.00 0.00 O ATOM 136 CB ALA A 10 -2.173 -8.085 -0.815 1.00 0.00 C ATOM 0 H ALA A 10 -1.736 -6.982 1.344 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.084 -8.361 -0.475 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.145 -8.482 -1.830 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.449 -8.880 -0.122 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.909 -7.283 -0.759 1.00 0.00 H new ATOM 142 N CYS A 11 -0.955 -5.303 -1.381 1.00 0.00 N ATOM 143 CA CYS A 11 -0.600 -4.214 -2.289 1.00 0.00 C ATOM 144 C CYS A 11 0.872 -3.863 -2.113 1.00 0.00 C ATOM 145 O CYS A 11 1.607 -3.713 -3.083 1.00 0.00 O ATOM 146 CB CYS A 11 -1.475 -2.977 -2.034 1.00 0.00 C ATOM 147 SG CYS A 11 -1.510 -1.778 -3.414 1.00 0.00 S ATOM 0 H CYS A 11 -1.686 -5.072 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.775 -4.544 -3.313 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.494 -3.304 -1.827 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.115 -2.471 -1.138 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.978 -2.317 -4.471 1.00 0.00 H new ATOM 152 N ARG A 12 1.294 -3.759 -0.860 1.00 0.00 N ATOM 153 CA ARG A 12 2.682 -3.444 -0.534 1.00 0.00 C ATOM 154 C ARG A 12 3.640 -4.486 -1.116 1.00 0.00 C ATOM 155 O ARG A 12 4.727 -4.147 -1.573 1.00 0.00 O ATOM 156 CB ARG A 12 2.857 -3.367 0.984 1.00 0.00 C ATOM 157 CG ARG A 12 4.256 -2.961 1.416 1.00 0.00 C ATOM 158 CD ARG A 12 4.400 -2.967 2.931 1.00 0.00 C ATOM 159 NE ARG A 12 4.032 -4.257 3.530 1.00 0.00 N ATOM 160 CZ ARG A 12 4.671 -5.413 3.305 1.00 0.00 C ATOM 161 NH1 ARG A 12 5.724 -5.458 2.493 1.00 0.00 N ATOM 162 NH2 ARG A 12 4.255 -6.527 3.901 1.00 0.00 N ATOM 0 H ARG A 12 0.692 -3.889 -0.047 1.00 0.00 H new ATOM 0 HA ARG A 12 2.922 -2.478 -0.978 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.140 -2.653 1.388 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.619 -4.338 1.418 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.985 -3.643 0.978 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.481 -1.966 1.033 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.430 -2.729 3.195 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.773 -2.182 3.355 1.00 0.00 H new ATOM 0 HE ARG A 12 3.232 -4.274 4.163 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.052 -4.607 2.035 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.204 -6.343 2.328 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.451 -6.500 4.528 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.740 -7.408 3.731 1.00 0.00 H new ATOM 176 N VAL A 13 3.236 -5.754 -1.092 1.00 0.00 N ATOM 177 CA VAL A 13 4.072 -6.826 -1.626 1.00 0.00 C ATOM 178 C VAL A 13 4.094 -6.790 -3.154 1.00 0.00 C ATOM 179 O VAL A 13 5.151 -6.928 -3.770 1.00 0.00 O ATOM 180 CB VAL A 13 3.603 -8.220 -1.142 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.339 -9.334 -1.875 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.812 -8.359 0.359 1.00 0.00 C ATOM 0 H VAL A 13 2.341 -6.063 -0.711 1.00 0.00 H new ATOM 0 HA VAL A 13 5.081 -6.659 -1.249 1.00 0.00 H new ATOM 0 HB VAL A 13 2.540 -8.309 -1.364 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.988 -10.301 -1.514 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.146 -9.255 -2.945 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.410 -9.245 -1.692 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.477 -9.344 0.683 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.870 -8.241 0.592 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.238 -7.592 0.879 1.00 0.00 H new ATOM 192 N ASN A 14 2.924 -6.597 -3.754 1.00 0.00 N ATOM 193 CA ASN A 14 2.797 -6.536 -5.208 1.00 0.00 C ATOM 194 C ASN A 14 3.560 -5.345 -5.760 1.00 0.00 C ATOM 195 O ASN A 14 4.374 -5.477 -6.673 1.00 0.00 O ATOM 196 CB ASN A 14 1.329 -6.430 -5.610 1.00 0.00 C ATOM 197 CG ASN A 14 0.532 -7.699 -5.338 1.00 0.00 C ATOM 198 OD1 ASN A 14 -0.681 -7.734 -5.529 1.00 0.00 O ATOM 199 ND2 ASN A 14 1.206 -8.754 -4.901 1.00 0.00 N ATOM 0 H ASN A 14 2.044 -6.479 -3.253 1.00 0.00 H new ATOM 0 HA ASN A 14 3.217 -7.452 -5.623 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.872 -5.601 -5.071 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.267 -6.192 -6.672 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.717 -9.629 -4.713 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.213 -8.690 -4.753 1.00 0.00 H new ATOM 206 N ASN A 15 3.303 -4.184 -5.182 1.00 0.00 N ATOM 207 CA ASN A 15 3.972 -2.959 -5.588 1.00 0.00 C ATOM 208 C ASN A 15 4.646 -2.295 -4.389 1.00 0.00 C ATOM 209 O ASN A 15 3.996 -1.651 -3.562 1.00 0.00 O ATOM 210 CB ASN A 15 2.999 -1.985 -6.272 1.00 0.00 C ATOM 211 CG ASN A 15 1.598 -2.006 -5.684 1.00 0.00 C ATOM 212 OD1 ASN A 15 0.845 -2.963 -5.867 1.00 0.00 O ATOM 213 ND2 ASN A 15 1.234 -0.950 -4.976 1.00 0.00 N ATOM 0 H ASN A 15 2.631 -4.064 -4.424 1.00 0.00 H new ATOM 0 HA ASN A 15 4.738 -3.224 -6.316 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.399 -0.974 -6.198 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.942 -2.228 -7.333 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.303 -0.910 -4.561 1.00 0.00 H new ATOM 0 HD22 ASN A 15 1.884 -0.175 -4.845 1.00 0.00 H new