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= 0.3 K(o=0.3,f=-9.9!) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0145 X(o=-0.014,f=-0.0012) USER MOD Single : A 15 ASN : amide:sc= -1.48! K(o=-1.5!,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.259 -1.843 2.982 1.00 0.00 N ATOM 105 CA ASN A 8 -2.505 -3.161 2.408 1.00 0.00 C ATOM 106 C ASN A 8 -1.202 -3.930 2.265 1.00 0.00 C ATOM 107 O ASN A 8 -0.340 -3.565 1.463 1.00 0.00 O ATOM 108 CB ASN A 8 -3.170 -3.040 1.032 1.00 0.00 C ATOM 109 CG ASN A 8 -3.766 -4.348 0.542 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.093 -5.379 0.506 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.024 -4.314 0.134 1.00 0.00 N ATOM 0 HA ASN A 8 -3.172 -3.698 3.082 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.955 -2.285 1.079 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.434 -2.689 0.309 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.467 -5.160 -0.225 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.551 -3.442 0.178 1.00 0.00 H new ATOM 118 N PRO A 9 -1.041 -5.014 3.035 1.00 0.00 N ATOM 119 CA PRO A 9 0.164 -5.839 2.982 1.00 0.00 C ATOM 120 C PRO A 9 0.337 -6.501 1.616 1.00 0.00 C ATOM 121 O PRO A 9 1.440 -6.545 1.072 1.00 0.00 O ATOM 122 CB PRO A 9 -0.063 -6.892 4.073 1.00 0.00 C ATOM 123 CG PRO A 9 -1.537 -6.911 4.297 1.00 0.00 C ATOM 124 CD PRO A 9 -2.022 -5.518 4.010 1.00 0.00 C ATOM 0 HA PRO A 9 1.070 -5.253 3.136 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.300 -7.870 3.758 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.471 -6.633 4.987 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.021 -7.635 3.641 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.772 -7.202 5.321 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.032 -5.520 3.601 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.045 -4.906 4.912 1.00 0.00 H new ATOM 132 N ALA A 10 -0.767 -7.002 1.066 1.00 0.00 N ATOM 133 CA ALA A 10 -0.754 -7.657 -0.235 1.00 0.00 C ATOM 134 C ALA A 10 -0.354 -6.683 -1.335 1.00 0.00 C ATOM 135 O ALA A 10 0.500 -6.995 -2.164 1.00 0.00 O ATOM 136 CB ALA A 10 -2.114 -8.272 -0.532 1.00 0.00 C ATOM 0 H ALA A 10 -1.686 -6.965 1.506 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.010 -8.453 -0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.088 -8.758 -1.507 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.355 -9.009 0.234 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.874 -7.490 -0.536 1.00 0.00 H new ATOM 142 N CYS A 11 -0.962 -5.500 -1.336 1.00 0.00 N ATOM 143 CA CYS A 11 -0.643 -4.491 -2.340 1.00 0.00 C ATOM 144 C CYS A 11 0.823 -4.103 -2.221 1.00 0.00 C ATOM 145 O CYS A 11 1.526 -3.995 -3.223 1.00 0.00 O ATOM 146 CB CYS A 11 -1.533 -3.252 -2.193 1.00 0.00 C ATOM 147 SG CYS A 11 -1.390 -2.074 -3.581 1.00 0.00 S ATOM 0 H CYS A 11 -1.672 -5.219 -0.660 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.831 -4.916 -3.326 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.572 -3.571 -2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.276 -2.740 -1.266 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.177 -1.061 -3.373 1.00 0.00 H new ATOM 152 N ARG A 12 1.275 -3.921 -0.981 1.00 0.00 N ATOM 153 CA ARG A 12 2.666 -3.565 -0.708 1.00 0.00 C ATOM 154 C ARG A 12 3.607 -4.622 -1.292 1.00 0.00 C ATOM 155 O ARG A 12 4.650 -4.288 -1.851 1.00 0.00 O ATOM 156 CB ARG A 12 2.888 -3.424 0.809 1.00 0.00 C ATOM 157 CG ARG A 12 4.126 -2.618 1.202 1.00 0.00 C ATOM 158 CD ARG A 12 5.422 -3.339 0.857 1.00 0.00 C ATOM 159 NE ARG A 12 5.555 -4.611 1.569 1.00 0.00 N ATOM 160 CZ ARG A 12 6.388 -5.588 1.201 1.00 0.00 C ATOM 161 NH1 ARG A 12 7.063 -5.496 0.058 1.00 0.00 N ATOM 162 NH2 ARG A 12 6.514 -6.675 1.955 1.00 0.00 N ATOM 0 H ARG A 12 0.695 -4.015 -0.147 1.00 0.00 H new ATOM 0 HA ARG A 12 2.885 -2.608 -1.182 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.009 -2.952 1.249 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.966 -4.420 1.245 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.104 -1.653 0.695 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.100 -2.416 2.273 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.460 -3.520 -0.217 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.269 -2.698 1.102 1.00 0.00 H new ATOM 0 HE ARG A 12 4.977 -4.760 2.396 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.945 -4.678 -0.540 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.699 -6.244 -0.221 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.974 -6.764 2.816 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.150 -7.420 1.673 1.00 0.00 H new ATOM 176 N VAL A 13 3.243 -5.893 -1.157 1.00 0.00 N ATOM 177 CA VAL A 13 4.071 -6.974 -1.681 1.00 0.00 C ATOM 178 C VAL A 13 4.178 -6.890 -3.203 1.00 0.00 C ATOM 179 O VAL A 13 5.276 -6.948 -3.760 1.00 0.00 O ATOM 180 CB VAL A 13 3.532 -8.365 -1.274 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.316 -9.476 -1.958 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.586 -8.536 0.236 1.00 0.00 C ATOM 0 H VAL A 13 2.387 -6.199 -0.693 1.00 0.00 H new ATOM 0 HA VAL A 13 5.062 -6.853 -1.243 1.00 0.00 H new ATOM 0 HB VAL A 13 2.493 -8.431 -1.598 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.916 -10.444 -1.654 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.228 -9.370 -3.039 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.365 -9.411 -1.671 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.203 -9.520 0.505 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.617 -8.443 0.576 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.976 -7.767 0.711 1.00 0.00 H new ATOM 192 N ASN A 14 3.034 -6.741 -3.861 1.00 0.00 N ATOM 193 CA ASN A 14 2.983 -6.642 -5.318 1.00 0.00 C ATOM 194 C ASN A 14 3.694 -5.392 -5.806 1.00 0.00 C ATOM 195 O ASN A 14 4.549 -5.449 -6.690 1.00 0.00 O ATOM 196 CB ASN A 14 1.538 -6.611 -5.801 1.00 0.00 C ATOM 197 CG ASN A 14 0.808 -7.920 -5.567 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.223 -8.971 -6.047 1.00 0.00 O ATOM 199 ND2 ASN A 14 -0.291 -7.864 -4.832 1.00 0.00 N ATOM 0 H ASN A 14 2.123 -6.686 -3.406 1.00 0.00 H new ATOM 0 HA ASN A 14 3.486 -7.519 -5.724 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.007 -5.808 -5.290 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.521 -6.377 -6.865 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.825 -8.713 -4.647 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.604 -6.972 -4.450 1.00 0.00 H new ATOM 206 N ASN A 15 3.342 -4.260 -5.222 1.00 0.00 N ATOM 207 CA ASN A 15 3.952 -2.989 -5.588 1.00 0.00 C ATOM 208 C ASN A 15 4.608 -2.343 -4.369 1.00 0.00 C ATOM 209 O ASN A 15 3.931 -1.836 -3.475 1.00 0.00 O ATOM 210 CB ASN A 15 2.915 -2.037 -6.200 1.00 0.00 C ATOM 211 CG ASN A 15 2.561 -2.365 -7.644 1.00 0.00 C ATOM 212 OD1 ASN A 15 1.736 -1.691 -8.258 1.00 0.00 O ATOM 213 ND2 ASN A 15 3.178 -3.396 -8.204 1.00 0.00 N ATOM 0 H ASN A 15 2.635 -4.193 -4.490 1.00 0.00 H new ATOM 0 HA ASN A 15 4.718 -3.185 -6.338 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.007 -2.066 -5.597 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.297 -1.017 -6.151 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.973 -3.649 -9.171 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.858 -3.936 -7.668 1.00 0.00 H new