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 Single : A 8 ASN : amide:sc= 0.481 K(o=0.48,f=-8.9!) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.188 X(o=0.19,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.710 -2.136 2.929 1.00 0.00 N ATOM 105 CA ASN A 8 -2.881 -3.436 2.285 1.00 0.00 C ATOM 106 C ASN A 8 -1.552 -4.169 2.143 1.00 0.00 C ATOM 107 O ASN A 8 -0.663 -3.731 1.411 1.00 0.00 O ATOM 108 CB ASN A 8 -3.508 -3.253 0.901 1.00 0.00 C ATOM 109 CG ASN A 8 -4.054 -4.545 0.325 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.313 -5.499 0.085 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.355 -4.586 0.093 1.00 0.00 N ATOM 0 HA ASN A 8 -3.537 -4.035 2.916 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.313 -2.521 0.966 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.761 -2.845 0.220 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.777 -5.428 -0.298 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.937 -3.775 0.305 1.00 0.00 H new ATOM 118 N PRO A 9 -1.404 -5.307 2.836 1.00 0.00 N ATOM 119 CA PRO A 9 -0.183 -6.108 2.785 1.00 0.00 C ATOM 120 C PRO A 9 0.057 -6.689 1.397 1.00 0.00 C ATOM 121 O PRO A 9 1.180 -6.679 0.897 1.00 0.00 O ATOM 122 CB PRO A 9 -0.433 -7.233 3.800 1.00 0.00 C ATOM 123 CG PRO A 9 -1.591 -6.775 4.621 1.00 0.00 C ATOM 124 CD PRO A 9 -2.415 -5.901 3.722 1.00 0.00 C ATOM 0 HA PRO A 9 0.702 -5.513 3.011 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.656 -8.174 3.297 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.446 -7.404 4.421 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.173 -7.623 4.982 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.253 -6.224 5.499 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.155 -6.476 3.165 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.959 -5.141 4.283 1.00 0.00 H new ATOM 132 N ALA A 10 -1.007 -7.188 0.778 1.00 0.00 N ATOM 133 CA ALA A 10 -0.918 -7.772 -0.553 1.00 0.00 C ATOM 134 C ALA A 10 -0.454 -6.741 -1.575 1.00 0.00 C ATOM 135 O ALA A 10 0.434 -7.014 -2.383 1.00 0.00 O ATOM 136 CB ALA A 10 -2.257 -8.365 -0.965 1.00 0.00 C ATOM 0 H ALA A 10 -1.945 -7.199 1.180 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.178 -8.571 -0.521 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.172 -8.797 -1.962 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.545 -9.142 -0.256 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.015 -7.582 -0.972 1.00 0.00 H new ATOM 142 N CYS A 11 -1.046 -5.554 -1.533 1.00 0.00 N ATOM 143 CA CYS A 11 -0.675 -4.492 -2.457 1.00 0.00 C ATOM 144 C CYS A 11 0.764 -4.063 -2.204 1.00 0.00 C ATOM 145 O CYS A 11 1.545 -3.907 -3.140 1.00 0.00 O ATOM 146 CB CYS A 11 -1.618 -3.292 -2.324 1.00 0.00 C ATOM 147 SG CYS A 11 -1.460 -2.072 -3.672 1.00 0.00 S ATOM 0 H CYS A 11 -1.782 -5.304 -0.872 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.760 -4.876 -3.473 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.646 -3.652 -2.293 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.425 -2.795 -1.373 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.297 -1.097 -3.475 1.00 0.00 H new ATOM 152 N ARG A 12 1.104 -3.891 -0.930 1.00 0.00 N ATOM 153 CA ARG A 12 2.452 -3.489 -0.526 1.00 0.00 C ATOM 154 C ARG A 12 3.512 -4.480 -1.015 1.00 0.00 C ATOM 155 O ARG A 12 4.601 -4.078 -1.412 1.00 0.00 O ATOM 156 CB ARG A 12 2.526 -3.373 0.997 1.00 0.00 C ATOM 157 CG ARG A 12 3.870 -2.883 1.507 1.00 0.00 C ATOM 158 CD ARG A 12 3.981 -3.034 3.017 1.00 0.00 C ATOM 159 NE ARG A 12 5.297 -2.630 3.525 1.00 0.00 N ATOM 160 CZ ARG A 12 6.447 -3.252 3.234 1.00 0.00 C ATOM 161 NH1 ARG A 12 6.455 -4.315 2.433 1.00 0.00 N ATOM 162 NH2 ARG A 12 7.590 -2.809 3.750 1.00 0.00 N ATOM 0 H ARG A 12 0.459 -4.025 -0.151 1.00 0.00 H new ATOM 0 HA ARG A 12 2.658 -2.522 -0.984 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.747 -2.691 1.339 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.313 -4.347 1.438 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.670 -3.444 1.024 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.005 -1.836 1.234 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.209 -2.433 3.497 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.792 -4.072 3.290 1.00 0.00 H new ATOM 0 HE ARG A 12 5.339 -1.819 4.143 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.581 -4.661 2.036 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.335 -4.783 2.216 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.590 -1.996 4.367 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.466 -3.282 3.529 1.00 0.00 H new ATOM 176 N VAL A 13 3.198 -5.772 -0.970 1.00 0.00 N ATOM 177 CA VAL A 13 4.144 -6.796 -1.407 1.00 0.00 C ATOM 178 C VAL A 13 4.342 -6.754 -2.921 1.00 0.00 C ATOM 179 O VAL A 13 5.473 -6.756 -3.405 1.00 0.00 O ATOM 180 CB VAL A 13 3.694 -8.214 -0.980 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.577 -9.284 -1.611 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.717 -8.346 0.535 1.00 0.00 C ATOM 0 H VAL A 13 2.304 -6.133 -0.638 1.00 0.00 H new ATOM 0 HA VAL A 13 5.093 -6.576 -0.918 1.00 0.00 H new ATOM 0 HB VAL A 13 2.673 -8.361 -1.333 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.237 -10.270 -1.293 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.516 -9.212 -2.697 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.610 -9.137 -1.295 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.398 -9.349 0.818 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.729 -8.171 0.900 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.041 -7.613 0.974 1.00 0.00 H new ATOM 192 N ASN A 14 3.238 -6.707 -3.656 1.00 0.00 N ATOM 193 CA ASN A 14 3.283 -6.661 -5.115 1.00 0.00 C ATOM 194 C ASN A 14 3.897 -5.360 -5.603 1.00 0.00 C ATOM 195 O ASN A 14 4.764 -5.359 -6.475 1.00 0.00 O ATOM 196 CB ASN A 14 1.881 -6.802 -5.695 1.00 0.00 C ATOM 197 CG ASN A 14 1.344 -8.218 -5.601 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.877 -9.138 -6.217 1.00 0.00 O ATOM 199 ND2 ASN A 14 0.289 -8.406 -4.825 1.00 0.00 N ATOM 0 H ASN A 14 2.296 -6.700 -3.265 1.00 0.00 H new ATOM 0 HA ASN A 14 3.903 -7.492 -5.452 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.206 -6.127 -5.169 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.892 -6.491 -6.740 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.109 -9.340 -4.723 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.126 -7.617 -4.329 1.00 0.00 H new ATOM 206 N ASN A 15 3.452 -4.257 -5.024 1.00 0.00 N ATOM 207 CA ASN A 15 3.966 -2.941 -5.386 1.00 0.00 C ATOM 208 C ASN A 15 4.583 -2.260 -4.166 1.00 0.00 C ATOM 209 O ASN A 15 3.875 -1.685 -3.335 1.00 0.00 O ATOM 210 CB ASN A 15 2.852 -2.066 -5.967 1.00 0.00 C ATOM 211 CG ASN A 15 2.223 -2.649 -7.218 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.889 -2.849 -8.231 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.928 -2.919 -7.156 1.00 0.00 N ATOM 0 H ASN A 15 2.734 -4.244 -4.299 1.00 0.00 H new ATOM 0 HA ASN A 15 4.736 -3.072 -6.146 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.079 -1.925 -5.212 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.256 -1.080 -6.197 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.449 -3.307 -7.968 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.410 -2.739 -6.296 1.00 0.00 H new