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= 0.449 K(o=0.45,f=-7.2!) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.36! K(o=-1.4!,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.328 -2.068 3.077 1.00 0.00 N ATOM 105 CA ASN A 8 -2.601 -3.342 2.433 1.00 0.00 C ATOM 106 C ASN A 8 -1.319 -4.135 2.253 1.00 0.00 C ATOM 107 O ASN A 8 -0.442 -3.746 1.483 1.00 0.00 O ATOM 108 CB ASN A 8 -3.265 -3.114 1.074 1.00 0.00 C ATOM 109 CG ASN A 8 -3.916 -4.366 0.523 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.245 -5.351 0.222 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.233 -4.335 0.391 1.00 0.00 N ATOM 0 HA ASN A 8 -3.277 -3.911 3.071 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.017 -2.330 1.169 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.518 -2.756 0.365 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.728 -5.149 0.028 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.752 -3.497 0.653 1.00 0.00 H new ATOM 118 N PRO A 9 -1.196 -5.267 2.957 1.00 0.00 N ATOM 119 CA PRO A 9 -0.014 -6.124 2.875 1.00 0.00 C ATOM 120 C PRO A 9 0.187 -6.694 1.476 1.00 0.00 C ATOM 121 O PRO A 9 1.303 -6.719 0.965 1.00 0.00 O ATOM 122 CB PRO A 9 -0.303 -7.251 3.878 1.00 0.00 C ATOM 123 CG PRO A 9 -1.398 -6.733 4.748 1.00 0.00 C ATOM 124 CD PRO A 9 -2.200 -5.799 3.890 1.00 0.00 C ATOM 0 HA PRO A 9 0.900 -5.573 3.096 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.606 -8.165 3.366 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.584 -7.493 4.464 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.017 -7.548 5.123 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.994 -6.214 5.617 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.002 -6.319 3.367 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.664 -5.008 4.479 1.00 0.00 H new ATOM 132 N ALA A 10 -0.903 -7.144 0.860 1.00 0.00 N ATOM 133 CA ALA A 10 -0.847 -7.715 -0.481 1.00 0.00 C ATOM 134 C ALA A 10 -0.348 -6.691 -1.495 1.00 0.00 C ATOM 135 O ALA A 10 0.569 -6.973 -2.268 1.00 0.00 O ATOM 136 CB ALA A 10 -2.210 -8.252 -0.890 1.00 0.00 C ATOM 0 H ALA A 10 -1.837 -7.124 1.270 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.138 -8.543 -0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.149 -8.674 -1.893 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.521 -9.026 -0.189 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.938 -7.441 -0.881 1.00 0.00 H new ATOM 142 N CYS A 11 -0.941 -5.500 -1.476 1.00 0.00 N ATOM 143 CA CYS A 11 -0.539 -4.436 -2.390 1.00 0.00 C ATOM 144 C CYS A 11 0.914 -4.064 -2.135 1.00 0.00 C ATOM 145 O CYS A 11 1.697 -3.912 -3.068 1.00 0.00 O ATOM 146 CB CYS A 11 -1.440 -3.209 -2.232 1.00 0.00 C ATOM 147 SG CYS A 11 -1.190 -1.938 -3.515 1.00 0.00 S ATOM 0 H CYS A 11 -1.698 -5.249 -0.840 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.643 -4.798 -3.413 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.481 -3.530 -2.251 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.262 -2.763 -1.253 1.00 0.00 H new ATOM 0 HG CYS A 11 -1.996 -0.941 -3.301 1.00 0.00 H new ATOM 152 N ARG A 12 1.265 -3.951 -0.858 1.00 0.00 N ATOM 153 CA ARG A 12 2.629 -3.628 -0.449 1.00 0.00 C ATOM 154 C ARG A 12 3.628 -4.621 -1.038 1.00 0.00 C ATOM 155 O ARG A 12 4.698 -4.229 -1.499 1.00 0.00 O ATOM 156 CB ARG A 12 2.726 -3.634 1.082 1.00 0.00 C ATOM 157 CG ARG A 12 4.146 -3.536 1.617 1.00 0.00 C ATOM 158 CD ARG A 12 4.783 -2.190 1.303 1.00 0.00 C ATOM 159 NE ARG A 12 6.206 -2.160 1.657 1.00 0.00 N ATOM 160 CZ ARG A 12 7.161 -2.814 0.982 1.00 0.00 C ATOM 161 NH1 ARG A 12 6.860 -3.491 -0.119 1.00 0.00 N ATOM 162 NH2 ARG A 12 8.421 -2.780 1.407 1.00 0.00 N ATOM 0 H ARG A 12 0.617 -4.080 -0.081 1.00 0.00 H new ATOM 0 HA ARG A 12 2.875 -2.635 -0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.143 -2.801 1.475 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.270 -4.549 1.460 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.138 -3.690 2.696 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.752 -4.333 1.186 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.669 -1.974 0.241 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.258 -1.405 1.846 1.00 0.00 H new ATOM 0 HE ARG A 12 6.486 -1.607 2.467 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.897 -3.515 -0.456 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.591 -3.987 -0.629 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.662 -2.255 2.248 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.147 -3.278 0.892 1.00 0.00 H new ATOM 176 N VAL A 13 3.280 -5.902 -1.013 1.00 0.00 N ATOM 177 CA VAL A 13 4.155 -6.942 -1.545 1.00 0.00 C ATOM 178 C VAL A 13 4.242 -6.864 -3.067 1.00 0.00 C ATOM 179 O VAL A 13 5.334 -6.917 -3.637 1.00 0.00 O ATOM 180 CB VAL A 13 3.680 -8.353 -1.126 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.512 -9.436 -1.804 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.739 -8.510 0.386 1.00 0.00 C ATOM 0 H VAL A 13 2.399 -6.246 -0.631 1.00 0.00 H new ATOM 0 HA VAL A 13 5.145 -6.769 -1.124 1.00 0.00 H new ATOM 0 HB VAL A 13 2.645 -8.468 -1.449 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.156 -10.418 -1.491 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.417 -9.344 -2.886 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.558 -9.322 -1.520 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.401 -9.509 0.662 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.764 -8.367 0.727 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.094 -7.767 0.854 1.00 0.00 H new ATOM 192 N ASN A 14 3.088 -6.741 -3.713 1.00 0.00 N ATOM 193 CA ASN A 14 3.016 -6.661 -5.170 1.00 0.00 C ATOM 194 C ASN A 14 3.739 -5.430 -5.685 1.00 0.00 C ATOM 195 O ASN A 14 4.636 -5.524 -6.524 1.00 0.00 O ATOM 196 CB ASN A 14 1.560 -6.619 -5.626 1.00 0.00 C ATOM 197 CG ASN A 14 0.802 -7.912 -5.360 1.00 0.00 C ATOM 198 OD1 ASN A 14 -0.407 -7.988 -5.564 1.00 0.00 O ATOM 199 ND2 ASN A 14 1.506 -8.943 -4.912 1.00 0.00 N ATOM 0 H ASN A 14 2.182 -6.694 -3.247 1.00 0.00 H new ATOM 0 HA ASN A 14 3.501 -7.548 -5.577 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.052 -5.799 -5.119 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.528 -6.402 -6.694 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.045 -9.833 -4.726 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.509 -8.845 -4.753 1.00 0.00 H new ATOM 206 N ASN A 15 3.357 -4.276 -5.164 1.00 0.00 N ATOM 207 CA ASN A 15 3.975 -3.019 -5.556 1.00 0.00 C ATOM 208 C ASN A 15 4.602 -2.338 -4.341 1.00 0.00 C ATOM 209 O ASN A 15 3.903 -1.831 -3.462 1.00 0.00 O ATOM 210 CB ASN A 15 2.952 -2.087 -6.216 1.00 0.00 C ATOM 211 CG ASN A 15 2.503 -2.568 -7.584 1.00 0.00 C ATOM 212 OD1 ASN A 15 1.899 -3.630 -7.722 1.00 0.00 O ATOM 213 ND2 ASN A 15 2.792 -1.783 -8.612 1.00 0.00 N ATOM 0 H ASN A 15 2.619 -4.183 -4.466 1.00 0.00 H new ATOM 0 HA ASN A 15 4.757 -3.236 -6.284 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.082 -1.995 -5.566 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.385 -1.091 -6.312 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.512 -2.053 -9.555 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.295 -0.908 -8.460 1.00 0.00 H new