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= -0.57 K(o=-0.57,f=-12!) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.00167 X(o=0.0017,f=-0.0023) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.794 -2.077 2.938 1.00 0.00 N ATOM 105 CA ASN A 8 -2.930 -3.385 2.289 1.00 0.00 C ATOM 106 C ASN A 8 -1.578 -4.074 2.135 1.00 0.00 C ATOM 107 O ASN A 8 -0.737 -3.631 1.358 1.00 0.00 O ATOM 108 CB ASN A 8 -3.558 -3.234 0.899 1.00 0.00 C ATOM 109 CG ASN A 8 -4.030 -4.556 0.321 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.262 -5.509 0.217 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.285 -4.623 -0.083 1.00 0.00 N ATOM 0 HA ASN A 8 -3.572 -3.993 2.927 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.402 -2.547 0.959 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.830 -2.786 0.223 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.643 -5.484 -0.496 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.897 -3.813 0.018 1.00 0.00 H new ATOM 118 N PRO A 9 -1.358 -5.186 2.855 1.00 0.00 N ATOM 119 CA PRO A 9 -0.106 -5.942 2.781 1.00 0.00 C ATOM 120 C PRO A 9 0.103 -6.560 1.404 1.00 0.00 C ATOM 121 O PRO A 9 1.219 -6.591 0.895 1.00 0.00 O ATOM 122 CB PRO A 9 -0.267 -7.039 3.844 1.00 0.00 C ATOM 123 CG PRO A 9 -1.422 -6.609 4.686 1.00 0.00 C ATOM 124 CD PRO A 9 -2.312 -5.803 3.787 1.00 0.00 C ATOM 0 HA PRO A 9 0.762 -5.305 2.951 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.457 -8.008 3.383 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.638 -7.142 4.442 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.953 -7.471 5.090 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.086 -6.015 5.536 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.037 -6.430 3.268 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.877 -5.054 4.342 1.00 0.00 H new ATOM 132 N ALA A 10 -0.981 -7.035 0.797 1.00 0.00 N ATOM 133 CA ALA A 10 -0.910 -7.635 -0.529 1.00 0.00 C ATOM 134 C ALA A 10 -0.427 -6.610 -1.546 1.00 0.00 C ATOM 135 O ALA A 10 0.457 -6.896 -2.352 1.00 0.00 O ATOM 136 CB ALA A 10 -2.260 -8.207 -0.937 1.00 0.00 C ATOM 0 H ALA A 10 -1.917 -7.016 1.202 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.194 -8.456 -0.499 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.183 -8.649 -1.930 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.562 -8.972 -0.222 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.003 -7.410 -0.952 1.00 0.00 H new ATOM 142 N CYS A 11 -0.988 -5.405 -1.486 1.00 0.00 N ATOM 143 CA CYS A 11 -0.583 -4.336 -2.391 1.00 0.00 C ATOM 144 C CYS A 11 0.863 -3.965 -2.097 1.00 0.00 C ATOM 145 O CYS A 11 1.671 -3.812 -3.004 1.00 0.00 O ATOM 146 CB CYS A 11 -1.491 -3.109 -2.239 1.00 0.00 C ATOM 147 SG CYS A 11 -1.296 -1.868 -3.564 1.00 0.00 S ATOM 0 H CYS A 11 -1.720 -5.146 -0.824 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.674 -4.686 -3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.529 -3.440 -2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.286 -2.635 -1.279 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.104 -0.873 -3.349 1.00 0.00 H new ATOM 152 N ARG A 12 1.172 -3.855 -0.809 1.00 0.00 N ATOM 153 CA ARG A 12 2.522 -3.531 -0.341 1.00 0.00 C ATOM 154 C ARG A 12 3.570 -4.503 -0.890 1.00 0.00 C ATOM 155 O ARG A 12 4.672 -4.091 -1.247 1.00 0.00 O ATOM 156 CB ARG A 12 2.542 -3.553 1.190 1.00 0.00 C ATOM 157 CG ARG A 12 1.904 -2.332 1.828 1.00 0.00 C ATOM 158 CD ARG A 12 2.751 -1.087 1.628 1.00 0.00 C ATOM 159 NE ARG A 12 3.985 -1.131 2.418 1.00 0.00 N ATOM 160 CZ ARG A 12 4.030 -0.999 3.749 1.00 0.00 C ATOM 161 NH1 ARG A 12 2.920 -0.754 4.442 1.00 0.00 N ATOM 162 NH2 ARG A 12 5.193 -1.102 4.388 1.00 0.00 N ATOM 0 H ARG A 12 0.496 -3.987 -0.057 1.00 0.00 H new ATOM 0 HA ARG A 12 2.778 -2.537 -0.708 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.023 -4.446 1.538 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.575 -3.631 1.530 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.915 -2.172 1.399 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.764 -2.510 2.894 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.000 -0.983 0.572 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.173 -0.206 1.907 1.00 0.00 H new ATOM 0 HE ARG A 12 4.865 -1.271 1.922 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.026 -0.665 3.959 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.963 -0.655 5.456 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.049 -1.281 3.863 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.228 -1.002 5.402 1.00 0.00 H new ATOM 176 N VAL A 13 3.231 -5.788 -0.938 1.00 0.00 N ATOM 177 CA VAL A 13 4.157 -6.805 -1.431 1.00 0.00 C ATOM 178 C VAL A 13 4.292 -6.757 -2.952 1.00 0.00 C ATOM 179 O VAL A 13 5.403 -6.748 -3.482 1.00 0.00 O ATOM 180 CB VAL A 13 3.725 -8.226 -0.996 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.626 -9.286 -1.618 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.738 -8.348 0.519 1.00 0.00 C ATOM 0 H VAL A 13 2.324 -6.150 -0.643 1.00 0.00 H new ATOM 0 HA VAL A 13 5.127 -6.581 -0.987 1.00 0.00 H new ATOM 0 HB VAL A 13 2.708 -8.391 -1.352 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.300 -10.275 -1.296 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.568 -9.221 -2.705 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.655 -9.121 -1.299 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.431 -9.354 0.806 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.744 -8.156 0.891 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.048 -7.622 0.948 1.00 0.00 H new ATOM 192 N ASN A 14 3.160 -6.731 -3.646 1.00 0.00 N ATOM 193 CA ASN A 14 3.152 -6.693 -5.107 1.00 0.00 C ATOM 194 C ASN A 14 3.749 -5.398 -5.627 1.00 0.00 C ATOM 195 O ASN A 14 4.590 -5.405 -6.528 1.00 0.00 O ATOM 196 CB ASN A 14 1.731 -6.842 -5.639 1.00 0.00 C ATOM 197 CG ASN A 14 1.186 -8.249 -5.482 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.733 -9.205 -6.026 1.00 0.00 O ATOM 199 ND2 ASN A 14 0.103 -8.388 -4.734 1.00 0.00 N ATOM 0 H ASN A 14 2.233 -6.736 -3.221 1.00 0.00 H new ATOM 0 HA ASN A 14 3.761 -7.526 -5.459 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.077 -6.144 -5.115 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.712 -6.566 -6.693 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.305 -9.312 -4.594 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.324 -7.571 -4.298 1.00 0.00 H new ATOM 206 N ASN A 15 3.325 -4.289 -5.045 1.00 0.00 N ATOM 207 CA ASN A 15 3.829 -2.982 -5.438 1.00 0.00 C ATOM 208 C ASN A 15 4.491 -2.289 -4.249 1.00 0.00 C ATOM 209 O ASN A 15 3.820 -1.699 -3.400 1.00 0.00 O ATOM 210 CB ASN A 15 2.702 -2.105 -5.999 1.00 0.00 C ATOM 211 CG ASN A 15 2.153 -2.610 -7.321 1.00 0.00 C ATOM 212 OD1 ASN A 15 1.573 -3.692 -7.400 1.00 0.00 O ATOM 213 ND2 ASN A 15 2.329 -1.825 -8.374 1.00 0.00 N ATOM 0 H ASN A 15 2.632 -4.267 -4.297 1.00 0.00 H new ATOM 0 HA ASN A 15 4.572 -3.128 -6.222 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.892 -2.056 -5.271 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.073 -1.089 -6.131 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.978 -2.112 -9.288 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.815 -0.934 -8.270 1.00 0.00 H new