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= 0.01 USER MOD Set 1.2: A 15 ASN : amide:sc= 0.00969 X(o=0.02,f=0) USER MOD Single : A 8 ASN : amide:sc= 0.752 K(o=0.75,f=-6.3!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.584 -2.043 2.974 1.00 0.00 N ATOM 105 CA ASN A 8 -2.829 -3.350 2.361 1.00 0.00 C ATOM 106 C ASN A 8 -1.532 -4.133 2.196 1.00 0.00 C ATOM 107 O ASN A 8 -0.661 -3.743 1.421 1.00 0.00 O ATOM 108 CB ASN A 8 -3.493 -3.167 0.994 1.00 0.00 C ATOM 109 CG ASN A 8 -4.113 -4.443 0.456 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.424 -5.437 0.227 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.419 -4.420 0.242 1.00 0.00 N ATOM 0 HA ASN A 8 -3.490 -3.913 3.020 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.264 -2.400 1.071 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.752 -2.803 0.283 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.890 -5.246 -0.126 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.954 -3.576 0.445 1.00 0.00 H new ATOM 118 N PRO A 9 -1.391 -5.253 2.920 1.00 0.00 N ATOM 119 CA PRO A 9 -0.192 -6.093 2.857 1.00 0.00 C ATOM 120 C PRO A 9 0.010 -6.720 1.482 1.00 0.00 C ATOM 121 O PRO A 9 1.114 -6.691 0.937 1.00 0.00 O ATOM 122 CB PRO A 9 -0.450 -7.184 3.905 1.00 0.00 C ATOM 123 CG PRO A 9 -1.555 -6.661 4.758 1.00 0.00 C ATOM 124 CD PRO A 9 -2.383 -5.786 3.864 1.00 0.00 C ATOM 0 HA PRO A 9 0.711 -5.512 3.043 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.731 -8.125 3.432 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.444 -7.379 4.497 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.151 -7.476 5.169 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.162 -6.096 5.603 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.163 -6.352 3.354 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.878 -4.991 4.422 1.00 0.00 H new ATOM 132 N ALA A 10 -1.059 -7.283 0.928 1.00 0.00 N ATOM 133 CA ALA A 10 -1.003 -7.923 -0.380 1.00 0.00 C ATOM 134 C ALA A 10 -0.544 -6.942 -1.450 1.00 0.00 C ATOM 135 O ALA A 10 0.361 -7.239 -2.227 1.00 0.00 O ATOM 136 CB ALA A 10 -2.360 -8.509 -0.742 1.00 0.00 C ATOM 0 H ALA A 10 -1.979 -7.308 1.368 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.275 -8.732 -0.330 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.302 -8.983 -1.722 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.647 -9.250 0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.105 -7.713 -0.768 1.00 0.00 H new ATOM 142 N CYS A 11 -1.160 -5.768 -1.477 1.00 0.00 N ATOM 143 CA CYS A 11 -0.795 -4.750 -2.450 1.00 0.00 C ATOM 144 C CYS A 11 0.636 -4.286 -2.217 1.00 0.00 C ATOM 145 O CYS A 11 1.402 -4.135 -3.163 1.00 0.00 O ATOM 146 CB CYS A 11 -1.751 -3.558 -2.385 1.00 0.00 C ATOM 147 SG CYS A 11 -1.451 -2.303 -3.673 1.00 0.00 S ATOM 0 H CYS A 11 -1.910 -5.499 -0.840 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.869 -5.192 -3.444 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.775 -3.920 -2.475 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.664 -3.088 -1.405 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.307 -1.333 -3.542 1.00 0.00 H new ATOM 152 N ARG A 12 0.985 -4.076 -0.951 1.00 0.00 N ATOM 153 CA ARG A 12 2.330 -3.637 -0.574 1.00 0.00 C ATOM 154 C ARG A 12 3.392 -4.613 -1.078 1.00 0.00 C ATOM 155 O ARG A 12 4.479 -4.200 -1.474 1.00 0.00 O ATOM 156 CB ARG A 12 2.438 -3.502 0.944 1.00 0.00 C ATOM 157 CG ARG A 12 3.788 -2.992 1.413 1.00 0.00 C ATOM 158 CD ARG A 12 3.977 -3.212 2.905 1.00 0.00 C ATOM 159 NE ARG A 12 5.314 -2.819 3.365 1.00 0.00 N ATOM 160 CZ ARG A 12 6.457 -3.396 2.967 1.00 0.00 C ATOM 161 NH1 ARG A 12 6.438 -4.394 2.085 1.00 0.00 N ATOM 162 NH2 ARG A 12 7.619 -2.973 3.457 1.00 0.00 N ATOM 0 H ARG A 12 0.352 -4.203 -0.162 1.00 0.00 H new ATOM 0 HA ARG A 12 2.504 -2.666 -1.038 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.660 -2.824 1.297 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.247 -4.473 1.401 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.581 -3.501 0.865 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.876 -1.929 1.187 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.226 -2.642 3.451 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.810 -4.264 3.138 1.00 0.00 H new ATOM 0 HE ARG A 12 5.378 -2.053 4.035 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.550 -4.724 1.708 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.312 -4.828 1.787 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.640 -2.211 4.134 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.489 -3.411 3.155 1.00 0.00 H new ATOM 176 N VAL A 13 3.082 -5.905 -1.055 1.00 0.00 N ATOM 177 CA VAL A 13 4.026 -6.917 -1.517 1.00 0.00 C ATOM 178 C VAL A 13 4.249 -6.797 -3.022 1.00 0.00 C ATOM 179 O VAL A 13 5.388 -6.747 -3.488 1.00 0.00 O ATOM 180 CB VAL A 13 3.547 -8.349 -1.180 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.458 -9.394 -1.810 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.482 -8.549 0.326 1.00 0.00 C ATOM 0 H VAL A 13 2.191 -6.275 -0.724 1.00 0.00 H new ATOM 0 HA VAL A 13 4.965 -6.739 -0.994 1.00 0.00 H new ATOM 0 HB VAL A 13 2.547 -8.474 -1.595 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.098 -10.391 -1.557 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.457 -9.272 -2.893 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.472 -9.268 -1.432 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.143 -9.562 0.544 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.472 -8.397 0.756 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.784 -7.832 0.758 1.00 0.00 H new ATOM 192 N ASN A 14 3.154 -6.740 -3.768 1.00 0.00 N ATOM 193 CA ASN A 14 3.209 -6.621 -5.222 1.00 0.00 C ATOM 194 C ASN A 14 3.788 -5.282 -5.642 1.00 0.00 C ATOM 195 O ASN A 14 4.654 -5.213 -6.514 1.00 0.00 O ATOM 196 CB ASN A 14 1.815 -6.771 -5.824 1.00 0.00 C ATOM 197 CG ASN A 14 1.288 -8.192 -5.758 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.129 -8.762 -4.682 1.00 0.00 O ATOM 199 ND2 ASN A 14 1.012 -8.774 -6.915 1.00 0.00 N ATOM 0 H ASN A 14 2.208 -6.774 -3.388 1.00 0.00 H new ATOM 0 HA ASN A 14 3.855 -7.418 -5.590 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.126 -6.110 -5.299 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.838 -6.446 -6.864 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.654 -9.729 -6.933 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.157 -8.267 -7.788 1.00 0.00 H new ATOM 206 N ASN A 15 3.306 -4.220 -5.015 1.00 0.00 N ATOM 207 CA ASN A 15 3.773 -2.871 -5.316 1.00 0.00 C ATOM 208 C ASN A 15 4.399 -2.230 -4.076 1.00 0.00 C ATOM 209 O ASN A 15 3.690 -1.776 -3.176 1.00 0.00 O ATOM 210 CB ASN A 15 2.612 -2.002 -5.813 1.00 0.00 C ATOM 211 CG ASN A 15 1.863 -2.612 -6.981 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.422 -2.831 -8.054 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.583 -2.893 -6.778 1.00 0.00 N ATOM 0 H ASN A 15 2.589 -4.264 -4.291 1.00 0.00 H new ATOM 0 HA ASN A 15 4.528 -2.940 -6.099 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.915 -1.834 -4.992 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.998 -1.026 -6.108 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.027 -3.306 -7.527 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.155 -2.696 -5.873 1.00 0.00 H new