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= 0.146 K(o=0.15,f=-4.7!) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.48! K(o=-1.5!,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -1.875 -2.047 2.935 1.00 0.00 N ATOM 105 CA ASN A 8 -2.382 -3.340 2.506 1.00 0.00 C ATOM 106 C ASN A 8 -1.216 -4.285 2.263 1.00 0.00 C ATOM 107 O ASN A 8 -0.314 -3.966 1.494 1.00 0.00 O ATOM 108 CB ASN A 8 -3.204 -3.187 1.225 1.00 0.00 C ATOM 109 CG ASN A 8 -3.974 -4.440 0.855 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.391 -5.488 0.572 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.293 -4.337 0.845 1.00 0.00 N ATOM 0 HA ASN A 8 -3.024 -3.749 3.286 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.904 -2.361 1.347 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.538 -2.922 0.404 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.866 -5.144 0.597 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.737 -3.451 1.086 1.00 0.00 H new ATOM 118 N PRO A 9 -1.209 -5.452 2.919 1.00 0.00 N ATOM 119 CA PRO A 9 -0.130 -6.432 2.772 1.00 0.00 C ATOM 120 C PRO A 9 0.083 -6.865 1.321 1.00 0.00 C ATOM 121 O PRO A 9 1.211 -6.857 0.826 1.00 0.00 O ATOM 122 CB PRO A 9 -0.589 -7.622 3.628 1.00 0.00 C ATOM 123 CG PRO A 9 -2.041 -7.392 3.885 1.00 0.00 C ATOM 124 CD PRO A 9 -2.237 -5.904 3.866 1.00 0.00 C ATOM 0 HA PRO A 9 0.828 -6.016 3.083 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.427 -8.566 3.107 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.029 -7.673 4.561 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.653 -7.875 3.123 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.338 -7.812 4.846 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.239 -5.632 3.535 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.098 -5.465 4.854 1.00 0.00 H new ATOM 132 N ALA A 10 -1.000 -7.226 0.642 1.00 0.00 N ATOM 133 CA ALA A 10 -0.922 -7.655 -0.750 1.00 0.00 C ATOM 134 C ALA A 10 -0.409 -6.529 -1.638 1.00 0.00 C ATOM 135 O ALA A 10 0.501 -6.726 -2.444 1.00 0.00 O ATOM 136 CB ALA A 10 -2.282 -8.139 -1.234 1.00 0.00 C ATOM 0 H ALA A 10 -1.942 -7.230 1.032 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.216 -8.483 -0.812 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.206 -8.455 -2.274 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.608 -8.980 -0.622 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.007 -7.329 -1.153 1.00 0.00 H new ATOM 142 N CYS A 11 -0.988 -5.348 -1.468 1.00 0.00 N ATOM 143 CA CYS A 11 -0.595 -4.171 -2.237 1.00 0.00 C ATOM 144 C CYS A 11 0.871 -3.835 -1.982 1.00 0.00 C ATOM 145 O CYS A 11 1.619 -3.534 -2.909 1.00 0.00 O ATOM 146 CB CYS A 11 -1.493 -2.989 -1.865 1.00 0.00 C ATOM 147 SG CYS A 11 -1.204 -1.460 -2.818 1.00 0.00 S ATOM 0 H CYS A 11 -1.738 -5.177 -0.798 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.714 -4.382 -3.300 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.533 -3.288 -1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.356 -2.769 -0.806 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.024 -0.535 -2.414 1.00 0.00 H new ATOM 152 N ARG A 12 1.271 -3.903 -0.718 1.00 0.00 N ATOM 153 CA ARG A 12 2.645 -3.622 -0.317 1.00 0.00 C ATOM 154 C ARG A 12 3.619 -4.595 -0.976 1.00 0.00 C ATOM 155 O ARG A 12 4.708 -4.205 -1.385 1.00 0.00 O ATOM 156 CB ARG A 12 2.775 -3.708 1.204 1.00 0.00 C ATOM 157 CG ARG A 12 4.129 -3.268 1.730 1.00 0.00 C ATOM 158 CD ARG A 12 4.252 -3.528 3.223 1.00 0.00 C ATOM 159 NE ARG A 12 5.570 -3.157 3.750 1.00 0.00 N ATOM 160 CZ ARG A 12 6.717 -3.760 3.416 1.00 0.00 C ATOM 161 NH1 ARG A 12 6.722 -4.771 2.549 1.00 0.00 N ATOM 162 NH2 ARG A 12 7.863 -3.352 3.954 1.00 0.00 N ATOM 0 H ARG A 12 0.655 -4.153 0.056 1.00 0.00 H new ATOM 0 HA ARG A 12 2.894 -2.613 -0.645 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.001 -3.092 1.661 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.591 -4.736 1.517 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.918 -3.801 1.200 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.272 -2.206 1.531 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.482 -2.966 3.751 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.069 -4.584 3.421 1.00 0.00 H new ATOM 0 HE ARG A 12 5.615 -2.386 4.417 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.847 -5.091 2.134 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.601 -5.225 2.300 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.867 -2.580 4.621 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.738 -3.811 3.700 1.00 0.00 H new ATOM 176 N VAL A 13 3.226 -5.862 -1.066 1.00 0.00 N ATOM 177 CA VAL A 13 4.075 -6.879 -1.679 1.00 0.00 C ATOM 178 C VAL A 13 4.167 -6.672 -3.190 1.00 0.00 C ATOM 179 O VAL A 13 5.245 -6.770 -3.775 1.00 0.00 O ATOM 180 CB VAL A 13 3.563 -8.309 -1.381 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.361 -9.351 -2.151 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.626 -8.597 0.111 1.00 0.00 C ATOM 0 H VAL A 13 2.330 -6.208 -0.724 1.00 0.00 H new ATOM 0 HA VAL A 13 5.067 -6.772 -1.241 1.00 0.00 H new ATOM 0 HB VAL A 13 2.525 -8.367 -1.708 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.978 -10.345 -1.921 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.267 -9.164 -3.221 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.411 -9.291 -1.863 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.262 -9.607 0.302 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.657 -8.511 0.455 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.004 -7.880 0.647 1.00 0.00 H new ATOM 192 N ASN A 14 3.029 -6.385 -3.810 1.00 0.00 N ATOM 193 CA ASN A 14 2.967 -6.161 -5.251 1.00 0.00 C ATOM 194 C ASN A 14 3.697 -4.888 -5.636 1.00 0.00 C ATOM 195 O ASN A 14 4.518 -4.880 -6.554 1.00 0.00 O ATOM 196 CB ASN A 14 1.516 -6.065 -5.710 1.00 0.00 C ATOM 197 CG ASN A 14 0.748 -7.373 -5.578 1.00 0.00 C ATOM 198 OD1 ASN A 14 -0.455 -7.424 -5.820 1.00 0.00 O ATOM 199 ND2 ASN A 14 1.437 -8.442 -5.203 1.00 0.00 N ATOM 0 H ASN A 14 2.130 -6.301 -3.335 1.00 0.00 H new ATOM 0 HA ASN A 14 3.451 -7.007 -5.740 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.009 -5.295 -5.128 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.493 -5.743 -6.751 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.969 -9.343 -5.108 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.435 -8.363 -5.010 1.00 0.00 H new ATOM 206 N ASN A 15 3.397 -3.813 -4.923 1.00 0.00 N ATOM 207 CA ASN A 15 4.023 -2.523 -5.177 1.00 0.00 C ATOM 208 C ASN A 15 4.742 -2.015 -3.927 1.00 0.00 C ATOM 209 O ASN A 15 4.156 -1.323 -3.091 1.00 0.00 O ATOM 210 CB ASN A 15 2.979 -1.500 -5.639 1.00 0.00 C ATOM 211 CG ASN A 15 2.451 -1.776 -7.036 1.00 0.00 C ATOM 212 OD1 ASN A 15 1.831 -2.806 -7.292 1.00 0.00 O ATOM 213 ND2 ASN A 15 2.690 -0.851 -7.954 1.00 0.00 N ATOM 0 H ASN A 15 2.720 -3.808 -4.160 1.00 0.00 H new ATOM 0 HA ASN A 15 4.759 -2.654 -5.970 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.146 -1.498 -4.936 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.420 -0.503 -5.614 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.356 -0.982 -8.909 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.208 -0.008 -7.706 1.00 0.00 H new