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= -0.0367 K(o=-0.037,f=-11!) USER MOD Single : A 14 ASN : amide:sc=-0.000112 X(o=-0.00011,f=0) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.853 -2.101 2.975 1.00 0.00 N ATOM 105 CA ASN A 8 -2.968 -3.452 2.417 1.00 0.00 C ATOM 106 C ASN A 8 -1.608 -4.117 2.259 1.00 0.00 C ATOM 107 O ASN A 8 -0.746 -3.630 1.525 1.00 0.00 O ATOM 108 CB ASN A 8 -3.665 -3.412 1.057 1.00 0.00 C ATOM 109 CG ASN A 8 -4.087 -4.784 0.568 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.254 -5.597 0.177 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.380 -5.059 0.596 1.00 0.00 N ATOM 0 HA ASN A 8 -3.560 -4.038 3.120 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.543 -2.770 1.124 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.995 -2.961 0.325 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.714 -5.972 0.286 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.043 -4.359 0.927 1.00 0.00 H new ATOM 118 N PRO A 9 -1.405 -5.253 2.941 1.00 0.00 N ATOM 119 CA PRO A 9 -0.152 -6.002 2.876 1.00 0.00 C ATOM 120 C PRO A 9 0.095 -6.578 1.487 1.00 0.00 C ATOM 121 O PRO A 9 1.211 -6.534 0.980 1.00 0.00 O ATOM 122 CB PRO A 9 -0.342 -7.134 3.898 1.00 0.00 C ATOM 123 CG PRO A 9 -1.517 -6.728 4.725 1.00 0.00 C ATOM 124 CD PRO A 9 -2.384 -5.899 3.827 1.00 0.00 C ATOM 0 HA PRO A 9 0.709 -5.369 3.089 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.522 -8.087 3.400 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.548 -7.260 4.515 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.057 -7.601 5.092 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.201 -6.158 5.599 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.093 -6.512 3.270 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.967 -5.168 4.388 1.00 0.00 H new ATOM 132 N ALA A 10 -0.958 -7.112 0.875 1.00 0.00 N ATOM 133 CA ALA A 10 -0.858 -7.699 -0.456 1.00 0.00 C ATOM 134 C ALA A 10 -0.430 -6.663 -1.490 1.00 0.00 C ATOM 135 O ALA A 10 0.475 -6.912 -2.282 1.00 0.00 O ATOM 136 CB ALA A 10 -2.179 -8.339 -0.859 1.00 0.00 C ATOM 0 H ALA A 10 -1.893 -7.150 1.282 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.091 -8.473 -0.421 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.085 -8.772 -1.855 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.436 -9.122 -0.146 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.963 -7.582 -0.865 1.00 0.00 H new ATOM 142 N CYS A 11 -1.069 -5.497 -1.474 1.00 0.00 N ATOM 143 CA CYS A 11 -0.720 -4.439 -2.416 1.00 0.00 C ATOM 144 C CYS A 11 0.708 -3.989 -2.159 1.00 0.00 C ATOM 145 O CYS A 11 1.488 -3.820 -3.090 1.00 0.00 O ATOM 146 CB CYS A 11 -1.678 -3.250 -2.308 1.00 0.00 C ATOM 147 SG CYS A 11 -1.623 -2.130 -3.751 1.00 0.00 S ATOM 0 H CYS A 11 -1.822 -5.262 -0.827 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.806 -4.836 -3.427 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.695 -3.624 -2.188 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.439 -2.682 -1.409 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.465 -1.155 -3.576 1.00 0.00 H new ATOM 152 N ARG A 12 1.038 -3.824 -0.882 1.00 0.00 N ATOM 153 CA ARG A 12 2.381 -3.417 -0.463 1.00 0.00 C ATOM 154 C ARG A 12 3.443 -4.389 -0.988 1.00 0.00 C ATOM 155 O ARG A 12 4.527 -3.973 -1.389 1.00 0.00 O ATOM 156 CB ARG A 12 2.433 -3.354 1.065 1.00 0.00 C ATOM 157 CG ARG A 12 3.720 -2.773 1.627 1.00 0.00 C ATOM 158 CD ARG A 12 3.750 -2.886 3.143 1.00 0.00 C ATOM 159 NE ARG A 12 2.621 -2.195 3.773 1.00 0.00 N ATOM 160 CZ ARG A 12 2.335 -2.260 5.075 1.00 0.00 C ATOM 161 NH1 ARG A 12 3.082 -3.000 5.890 1.00 0.00 N ATOM 162 NH2 ARG A 12 1.300 -1.585 5.558 1.00 0.00 N ATOM 0 H ARG A 12 0.388 -3.967 -0.109 1.00 0.00 H new ATOM 0 HA ARG A 12 2.596 -2.433 -0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.594 -2.756 1.420 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.299 -4.360 1.463 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.576 -3.297 1.202 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.810 -1.727 1.334 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.734 -3.938 3.427 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.684 -2.468 3.518 1.00 0.00 H new ATOM 0 HE ARG A 12 2.016 -1.629 3.179 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.877 -3.521 5.521 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.859 -3.046 6.884 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.725 -1.018 4.935 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.079 -1.633 6.553 1.00 0.00 H new ATOM 176 N VAL A 13 3.128 -5.683 -0.980 1.00 0.00 N ATOM 177 CA VAL A 13 4.062 -6.700 -1.460 1.00 0.00 C ATOM 178 C VAL A 13 4.190 -6.658 -2.983 1.00 0.00 C ATOM 179 O VAL A 13 5.297 -6.677 -3.522 1.00 0.00 O ATOM 180 CB VAL A 13 3.640 -8.122 -1.018 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.532 -9.180 -1.653 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.682 -8.245 0.498 1.00 0.00 C ATOM 0 H VAL A 13 2.237 -6.051 -0.648 1.00 0.00 H new ATOM 0 HA VAL A 13 5.030 -6.471 -1.013 1.00 0.00 H new ATOM 0 HB VAL A 13 2.617 -8.287 -1.357 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.213 -10.169 -1.325 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.457 -9.116 -2.738 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.566 -9.013 -1.351 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.382 -9.251 0.790 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.695 -8.051 0.851 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.999 -7.520 0.941 1.00 0.00 H new ATOM 192 N ASN A 14 3.054 -6.600 -3.670 1.00 0.00 N ATOM 193 CA ASN A 14 3.037 -6.555 -5.131 1.00 0.00 C ATOM 194 C ASN A 14 3.657 -5.266 -5.640 1.00 0.00 C ATOM 195 O ASN A 14 4.485 -5.278 -6.550 1.00 0.00 O ATOM 196 CB ASN A 14 1.610 -6.666 -5.653 1.00 0.00 C ATOM 197 CG ASN A 14 1.045 -8.069 -5.529 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.555 -9.011 -6.131 1.00 0.00 O ATOM 199 ND2 ASN A 14 -0.011 -8.220 -4.746 1.00 0.00 N ATOM 0 H ASN A 14 2.130 -6.583 -3.239 1.00 0.00 H new ATOM 0 HA ASN A 14 3.622 -7.399 -5.495 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.972 -5.973 -5.104 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.586 -6.361 -6.699 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.429 -9.143 -4.626 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.407 -7.414 -4.262 1.00 0.00 H new ATOM 206 N ASN A 15 3.262 -4.158 -5.032 1.00 0.00 N ATOM 207 CA ASN A 15 3.787 -2.851 -5.401 1.00 0.00 C ATOM 208 C ASN A 15 4.472 -2.211 -4.194 1.00 0.00 C ATOM 209 O ASN A 15 3.816 -1.626 -3.331 1.00 0.00 O ATOM 210 CB ASN A 15 2.663 -1.939 -5.905 1.00 0.00 C ATOM 211 CG ASN A 15 1.868 -2.543 -7.046 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.399 -2.820 -8.119 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.576 -2.745 -6.820 1.00 0.00 N ATOM 0 H ASN A 15 2.576 -4.138 -4.277 1.00 0.00 H new ATOM 0 HA ASN A 15 4.513 -2.982 -6.204 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.988 -1.715 -5.079 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.092 -0.992 -6.231 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.013 -3.144 -7.551 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.172 -2.502 -5.915 1.00 0.00 H new