USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=3 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= -0.0147 K(o=-0.015,f=-6.9!) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc=-0.00728 F(o=-1.5!,f=-0.0073) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.0388 F(o=-1.1!,f=-0.039) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.253 -2.144 3.179 1.00 0.00 N ATOM 105 CA ASN A 8 -2.526 -3.429 2.553 1.00 0.00 C ATOM 106 C ASN A 8 -1.244 -4.224 2.368 1.00 0.00 C ATOM 107 O ASN A 8 -0.348 -3.813 1.630 1.00 0.00 O ATOM 108 CB ASN A 8 -3.181 -3.214 1.188 1.00 0.00 C ATOM 109 CG ASN A 8 -3.885 -4.448 0.665 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.271 -5.494 0.465 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.181 -4.328 0.429 1.00 0.00 N ATOM 0 HA ASN A 8 -3.198 -3.987 3.205 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.899 -2.397 1.261 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.420 -2.906 0.471 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.709 -5.122 0.067 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.652 -3.441 0.609 1.00 0.00 H new ATOM 118 N PRO A 9 -1.141 -5.385 3.026 1.00 0.00 N ATOM 119 CA PRO A 9 0.036 -6.247 2.923 1.00 0.00 C ATOM 120 C PRO A 9 0.236 -6.763 1.501 1.00 0.00 C ATOM 121 O PRO A 9 1.354 -6.784 0.989 1.00 0.00 O ATOM 122 CB PRO A 9 -0.272 -7.410 3.876 1.00 0.00 C ATOM 123 CG PRO A 9 -1.377 -6.922 4.751 1.00 0.00 C ATOM 124 CD PRO A 9 -2.164 -5.953 3.918 1.00 0.00 C ATOM 0 HA PRO A 9 0.954 -5.715 3.175 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.572 -8.301 3.325 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.605 -7.679 4.464 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.004 -7.748 5.086 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.983 -6.438 5.645 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.957 -6.451 3.359 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.638 -5.186 4.530 1.00 0.00 H new ATOM 132 N ALA A 10 -0.861 -7.170 0.869 1.00 0.00 N ATOM 133 CA ALA A 10 -0.820 -7.686 -0.492 1.00 0.00 C ATOM 134 C ALA A 10 -0.341 -6.624 -1.475 1.00 0.00 C ATOM 135 O ALA A 10 0.544 -6.883 -2.288 1.00 0.00 O ATOM 136 CB ALA A 10 -2.186 -8.214 -0.902 1.00 0.00 C ATOM 0 H ALA A 10 -1.793 -7.151 1.282 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.105 -8.508 -0.516 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.137 -8.596 -1.922 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.483 -9.017 -0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.918 -7.408 -0.851 1.00 0.00 H new ATOM 142 N CYS A 11 -0.920 -5.428 -1.390 1.00 0.00 N ATOM 143 CA CYS A 11 -0.535 -4.335 -2.280 1.00 0.00 C ATOM 144 C CYS A 11 0.936 -3.996 -2.075 1.00 0.00 C ATOM 145 O CYS A 11 1.677 -3.810 -3.038 1.00 0.00 O ATOM 146 CB CYS A 11 -1.403 -3.093 -2.046 1.00 0.00 C ATOM 147 SG CYS A 11 -1.404 -1.915 -3.442 1.00 0.00 S ATOM 0 H CYS A 11 -1.652 -5.192 -0.720 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.691 -4.661 -3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.427 -3.410 -1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.051 -2.580 -1.151 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.165 -0.901 -3.154 1.00 0.00 H new ATOM 152 N ARG A 12 1.351 -3.947 -0.810 1.00 0.00 N ATOM 153 CA ARG A 12 2.739 -3.656 -0.462 1.00 0.00 C ATOM 154 C ARG A 12 3.670 -4.677 -1.120 1.00 0.00 C ATOM 155 O ARG A 12 4.707 -4.313 -1.671 1.00 0.00 O ATOM 156 CB ARG A 12 2.912 -3.677 1.068 1.00 0.00 C ATOM 157 CG ARG A 12 4.192 -3.018 1.589 1.00 0.00 C ATOM 158 CD ARG A 12 5.443 -3.790 1.192 1.00 0.00 C ATOM 159 NE ARG A 12 6.657 -3.257 1.810 1.00 0.00 N ATOM 160 CZ ARG A 12 7.890 -3.589 1.424 1.00 0.00 C ATOM 161 NH1 ARG A 12 8.069 -4.339 0.339 1.00 0.00 N ATOM 162 NH2 ARG A 12 8.945 -3.144 2.100 1.00 0.00 N ATOM 0 H ARG A 12 0.742 -4.106 -0.007 1.00 0.00 H new ATOM 0 HA ARG A 12 2.998 -2.663 -0.829 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.055 -3.178 1.521 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.893 -4.713 1.405 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.258 -2.001 1.202 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.143 -2.944 2.675 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.325 -4.836 1.476 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.551 -3.765 0.108 1.00 0.00 H new ATOM 0 HE ARG A 12 6.555 -2.595 2.579 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.263 -4.660 -0.198 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.012 -4.593 0.044 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.813 -2.547 2.916 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.886 -3.400 1.802 1.00 0.00 H new ATOM 176 N VAL A 13 3.301 -5.951 -1.053 1.00 0.00 N ATOM 177 CA VAL A 13 4.114 -7.010 -1.643 1.00 0.00 C ATOM 178 C VAL A 13 4.147 -6.890 -3.165 1.00 0.00 C ATOM 179 O VAL A 13 5.208 -6.996 -3.781 1.00 0.00 O ATOM 180 CB VAL A 13 3.603 -8.414 -1.243 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.365 -9.506 -1.982 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.722 -8.617 0.259 1.00 0.00 C ATOM 0 H VAL A 13 2.448 -6.276 -0.598 1.00 0.00 H new ATOM 0 HA VAL A 13 5.125 -6.889 -1.253 1.00 0.00 H new ATOM 0 HB VAL A 13 2.552 -8.480 -1.525 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.985 -10.482 -1.681 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.231 -9.380 -3.056 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.425 -9.439 -1.738 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.358 -9.610 0.522 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.766 -8.523 0.557 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.127 -7.864 0.776 1.00 0.00 H new ATOM 192 N ASN A 14 2.981 -6.664 -3.758 1.00 0.00 N ATOM 193 CA ASN A 14 2.860 -6.526 -5.207 1.00 0.00 C ATOM 194 C ASN A 14 3.657 -5.336 -5.709 1.00 0.00 C ATOM 195 O ASN A 14 4.514 -5.468 -6.583 1.00 0.00 O ATOM 196 CB ASN A 14 1.397 -6.350 -5.604 1.00 0.00 C ATOM 197 CG ASN A 14 0.553 -7.598 -5.390 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.185 -8.698 -4.999 1.00 0.00 O flip ATOM 199 ND2 ASN A 14 -0.659 -7.578 -5.585 1.00 0.00 N flip ATOM 0 H ASN A 14 2.099 -6.572 -3.255 1.00 0.00 H new ATOM 0 HA ASN A 14 3.256 -7.435 -5.660 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.969 -5.529 -5.028 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.346 -6.063 -6.654 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.113 -6.715 -5.885 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.212 -8.424 -5.447 1.00 0.00 H new ATOM 206 N ASN A 15 3.379 -4.173 -5.146 1.00 0.00 N ATOM 207 CA ASN A 15 4.078 -2.953 -5.526 1.00 0.00 C ATOM 208 C ASN A 15 4.697 -2.290 -4.298 1.00 0.00 C ATOM 209 O ASN A 15 3.994 -1.735 -3.453 1.00 0.00 O ATOM 210 CB ASN A 15 3.133 -1.976 -6.237 1.00 0.00 C ATOM 211 CG ASN A 15 2.876 -2.320 -7.699 1.00 0.00 C ATOM 212 OD1 ASN A 15 3.471 -3.399 -8.188 1.00 0.00 O flip ATOM 213 ND2 ASN A 15 2.143 -1.615 -8.389 1.00 0.00 N flip ATOM 0 H ASN A 15 2.672 -4.045 -4.422 1.00 0.00 H new ATOM 0 HA ASN A 15 4.874 -3.222 -6.220 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.181 -1.955 -5.706 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.553 -0.972 -6.178 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.699 -0.791 -7.984 1.00 0.00 H new ATOM 0 HD22 ASN A 15 1.978 -1.854 -9.367 1.00 0.00 H new