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 180:sc= 0 USER MOD Set 1.2: A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= -0.0421 K(o=-0.042,f=-6.6!) USER MOD Single : A 14 ASN : amide:sc= -0.0565 X(o=-0.056,f=0) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.258 -1.835 2.987 1.00 0.00 N ATOM 105 CA ASN A 8 -2.528 -3.176 2.470 1.00 0.00 C ATOM 106 C ASN A 8 -1.246 -3.979 2.286 1.00 0.00 C ATOM 107 O ASN A 8 -0.364 -3.594 1.517 1.00 0.00 O ATOM 108 CB ASN A 8 -3.249 -3.081 1.130 1.00 0.00 C ATOM 109 CG ASN A 8 -3.961 -4.362 0.751 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.330 -5.385 0.493 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.284 -4.313 0.723 1.00 0.00 N ATOM 0 HA ASN A 8 -3.154 -3.688 3.201 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.973 -2.267 1.170 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.528 -2.828 0.352 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.820 -5.146 0.480 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.767 -3.442 0.944 1.00 0.00 H new ATOM 118 N PRO A 9 -1.135 -5.122 2.979 1.00 0.00 N ATOM 119 CA PRO A 9 0.039 -5.987 2.885 1.00 0.00 C ATOM 120 C PRO A 9 0.229 -6.533 1.474 1.00 0.00 C ATOM 121 O PRO A 9 1.342 -6.543 0.950 1.00 0.00 O ATOM 122 CB PRO A 9 -0.261 -7.128 3.867 1.00 0.00 C ATOM 123 CG PRO A 9 -1.349 -6.614 4.747 1.00 0.00 C ATOM 124 CD PRO A 9 -2.143 -5.659 3.905 1.00 0.00 C ATOM 0 HA PRO A 9 0.959 -5.451 3.118 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.574 -8.029 3.339 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.624 -7.390 4.447 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.976 -7.429 5.110 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.938 -6.113 5.624 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.951 -6.163 3.375 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.599 -4.873 4.507 1.00 0.00 H new ATOM 132 N ALA A 10 -0.867 -6.967 0.861 1.00 0.00 N ATOM 133 CA ALA A 10 -0.828 -7.502 -0.493 1.00 0.00 C ATOM 134 C ALA A 10 -0.389 -6.427 -1.478 1.00 0.00 C ATOM 135 O ALA A 10 0.454 -6.669 -2.339 1.00 0.00 O ATOM 136 CB ALA A 10 -2.184 -8.068 -0.888 1.00 0.00 C ATOM 0 H ALA A 10 -1.796 -6.958 1.283 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.100 -8.313 -0.520 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.132 -8.462 -1.903 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.458 -8.869 -0.201 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.935 -7.279 -0.843 1.00 0.00 H new ATOM 142 N CYS A 11 -0.950 -5.231 -1.329 1.00 0.00 N ATOM 143 CA CYS A 11 -0.599 -4.111 -2.194 1.00 0.00 C ATOM 144 C CYS A 11 0.878 -3.780 -2.028 1.00 0.00 C ATOM 145 O CYS A 11 1.586 -3.578 -3.007 1.00 0.00 O ATOM 146 CB CYS A 11 -1.462 -2.888 -1.875 1.00 0.00 C ATOM 147 SG CYS A 11 -1.068 -1.402 -2.862 1.00 0.00 S ATOM 0 H CYS A 11 -1.648 -5.013 -0.618 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.787 -4.393 -3.230 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.509 -3.147 -2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.350 -2.646 -0.818 1.00 0.00 H new ATOM 0 HG CYS A 11 -1.856 -0.429 -2.514 1.00 0.00 H new ATOM 152 N ARG A 12 1.328 -3.752 -0.779 1.00 0.00 N ATOM 153 CA ARG A 12 2.726 -3.466 -0.460 1.00 0.00 C ATOM 154 C ARG A 12 3.664 -4.505 -1.080 1.00 0.00 C ATOM 155 O ARG A 12 4.751 -4.165 -1.535 1.00 0.00 O ATOM 156 CB ARG A 12 2.917 -3.433 1.059 1.00 0.00 C ATOM 157 CG ARG A 12 4.339 -3.118 1.489 1.00 0.00 C ATOM 158 CD ARG A 12 4.481 -3.127 3.005 1.00 0.00 C ATOM 159 NE ARG A 12 4.055 -4.398 3.606 1.00 0.00 N ATOM 160 CZ ARG A 12 4.652 -5.578 3.400 1.00 0.00 C ATOM 161 NH1 ARG A 12 5.713 -5.669 2.601 1.00 0.00 N ATOM 162 NH2 ARG A 12 4.185 -6.669 4.000 1.00 0.00 N ATOM 0 H ARG A 12 0.741 -3.925 0.037 1.00 0.00 H new ATOM 0 HA ARG A 12 2.976 -2.492 -0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.245 -2.688 1.485 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.627 -4.398 1.474 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.021 -3.849 1.055 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.629 -2.141 1.102 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.521 -2.935 3.270 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.889 -2.314 3.426 1.00 0.00 H new ATOM 0 HE ARG A 12 3.245 -4.380 4.226 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.077 -4.835 2.140 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.162 -6.572 2.450 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.374 -6.605 4.615 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.638 -7.570 3.845 1.00 0.00 H new ATOM 176 N VAL A 13 3.245 -5.767 -1.092 1.00 0.00 N ATOM 177 CA VAL A 13 4.066 -6.833 -1.660 1.00 0.00 C ATOM 178 C VAL A 13 4.172 -6.691 -3.179 1.00 0.00 C ATOM 179 O VAL A 13 5.266 -6.759 -3.741 1.00 0.00 O ATOM 180 CB VAL A 13 3.515 -8.235 -1.305 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.278 -9.329 -2.044 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.587 -8.472 0.196 1.00 0.00 C ATOM 0 H VAL A 13 2.348 -6.076 -0.718 1.00 0.00 H new ATOM 0 HA VAL A 13 5.059 -6.736 -1.221 1.00 0.00 H new ATOM 0 HB VAL A 13 2.472 -8.273 -1.620 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.869 -10.303 -1.775 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.180 -9.178 -3.119 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.331 -9.289 -1.767 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.195 -9.463 0.427 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.624 -8.406 0.525 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.993 -7.718 0.712 1.00 0.00 H new ATOM 192 N ASN A 14 3.036 -6.488 -3.830 1.00 0.00 N ATOM 193 CA ASN A 14 2.996 -6.332 -5.281 1.00 0.00 C ATOM 194 C ASN A 14 3.634 -5.020 -5.704 1.00 0.00 C ATOM 195 O ASN A 14 4.394 -4.968 -6.669 1.00 0.00 O ATOM 196 CB ASN A 14 1.559 -6.369 -5.783 1.00 0.00 C ATOM 197 CG ASN A 14 0.921 -7.740 -5.653 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.390 -8.713 -6.238 1.00 0.00 O ATOM 199 ND2 ASN A 14 -0.155 -7.826 -4.886 1.00 0.00 N ATOM 0 H ASN A 14 2.125 -6.427 -3.376 1.00 0.00 H new ATOM 0 HA ASN A 14 3.556 -7.159 -5.717 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.966 -5.644 -5.225 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.537 -6.062 -6.829 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.624 -8.723 -4.765 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.514 -6.995 -4.416 1.00 0.00 H new ATOM 206 N ASN A 15 3.319 -3.960 -4.971 1.00 0.00 N ATOM 207 CA ASN A 15 3.859 -2.636 -5.257 1.00 0.00 C ATOM 208 C ASN A 15 4.677 -2.120 -4.071 1.00 0.00 C ATOM 209 O ASN A 15 4.137 -1.490 -3.158 1.00 0.00 O ATOM 210 CB ASN A 15 2.727 -1.651 -5.568 1.00 0.00 C ATOM 211 CG ASN A 15 1.821 -2.112 -6.693 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.262 -2.313 -7.824 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.541 -2.275 -6.391 1.00 0.00 N ATOM 0 H ASN A 15 2.689 -3.991 -4.170 1.00 0.00 H new ATOM 0 HA ASN A 15 4.510 -2.718 -6.127 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.130 -1.500 -4.669 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.158 -0.685 -5.831 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.118 -2.578 -7.109 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.215 -2.098 -5.441 1.00 0.00 H new