USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 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 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc=-0.00989 X(o=-0.0099,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -177:sc= -0.164 (180deg=-0.181) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.524 X(o=-0.52,f=-0.042) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -10.406 -3.574 6.284 1.00 0.00 N ATOM 84 CA ASN A 6 -9.194 -3.226 6.980 1.00 0.00 C ATOM 85 C ASN A 6 -8.083 -3.933 6.265 1.00 0.00 C ATOM 86 O ASN A 6 -7.205 -3.293 5.690 1.00 0.00 O ATOM 87 CB ASN A 6 -9.202 -3.678 8.461 1.00 0.00 C ATOM 88 CG ASN A 6 -10.179 -2.793 9.244 1.00 0.00 C ATOM 89 OD1 ASN A 6 -9.836 -1.654 9.586 1.00 0.00 O ATOM 90 ND2 ASN A 6 -11.406 -3.327 9.523 1.00 0.00 N ATOM 0 HA ASN A 6 -9.081 -2.142 6.984 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.499 -4.724 8.534 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.201 -3.600 8.884 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.095 -2.780 10.039 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.633 -4.273 9.215 1.00 0.00 H new ATOM 97 N PHE A 7 -8.114 -5.289 6.282 1.00 0.00 N ATOM 98 CA PHE A 7 -7.085 -6.134 5.721 1.00 0.00 C ATOM 99 C PHE A 7 -7.295 -6.291 4.229 1.00 0.00 C ATOM 100 O PHE A 7 -6.394 -6.730 3.514 1.00 0.00 O ATOM 101 CB PHE A 7 -7.069 -7.531 6.404 1.00 0.00 C ATOM 102 CG PHE A 7 -5.837 -8.326 6.039 1.00 0.00 C ATOM 103 CD1 PHE A 7 -4.568 -7.919 6.487 1.00 0.00 C ATOM 104 CD2 PHE A 7 -5.933 -9.457 5.208 1.00 0.00 C ATOM 105 CE1 PHE A 7 -3.417 -8.618 6.102 1.00 0.00 C ATOM 106 CE2 PHE A 7 -4.784 -10.157 4.820 1.00 0.00 C ATOM 107 CZ PHE A 7 -3.526 -9.736 5.266 1.00 0.00 C ATOM 0 H PHE A 7 -8.881 -5.815 6.700 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.122 -5.656 5.901 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.112 -7.406 7.486 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.959 -8.088 6.112 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.480 -7.059 7.134 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.902 -9.789 4.866 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.447 -8.295 6.449 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.868 -11.021 4.177 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.639 -10.274 4.965 1.00 0.00 H new ATOM 117 N GLY A 8 -8.486 -5.899 3.715 1.00 0.00 N ATOM 118 CA GLY A 8 -8.811 -5.959 2.308 1.00 0.00 C ATOM 119 C GLY A 8 -8.288 -4.760 1.562 1.00 0.00 C ATOM 120 O GLY A 8 -8.590 -4.587 0.383 1.00 0.00 O ATOM 0 H GLY A 8 -9.243 -5.531 4.291 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.391 -6.867 1.876 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.893 -6.019 2.187 1.00 0.00 H new ATOM 124 N HIS A 9 -7.477 -3.913 2.239 1.00 0.00 N ATOM 125 CA HIS A 9 -6.754 -2.813 1.650 1.00 0.00 C ATOM 126 C HIS A 9 -5.318 -3.232 1.507 1.00 0.00 C ATOM 127 O HIS A 9 -4.625 -2.782 0.599 1.00 0.00 O ATOM 128 CB HIS A 9 -6.779 -1.553 2.545 1.00 0.00 C ATOM 129 CG HIS A 9 -8.147 -0.947 2.693 1.00 0.00 C ATOM 130 ND1 HIS A 9 -8.450 0.027 3.620 1.00 0.00 N ATOM 131 CD2 HIS A 9 -9.282 -1.124 1.961 1.00 0.00 C ATOM 132 CE1 HIS A 9 -9.740 0.388 3.404 1.00 0.00 C ATOM 133 NE2 HIS A 9 -10.285 -0.283 2.408 1.00 0.00 N ATOM 0 H HIS A 9 -7.318 -3.999 3.243 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.222 -2.571 0.696 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.396 -1.811 3.532 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.104 -0.807 2.127 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -9.385 -1.824 1.145 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -10.260 1.138 3.981 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -11.235 -0.200 2.047 1.00 0.00 H new ATOM 141 N ILE A 10 -4.847 -4.106 2.428 1.00 0.00 N ATOM 142 CA ILE A 10 -3.465 -4.498 2.594 1.00 0.00 C ATOM 143 C ILE A 10 -3.059 -5.446 1.504 1.00 0.00 C ATOM 144 O ILE A 10 -1.948 -5.391 0.984 1.00 0.00 O ATOM 145 CB ILE A 10 -3.235 -5.198 3.934 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.827 -4.395 5.118 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.738 -5.525 4.134 1.00 0.00 C ATOM 148 CD1 ILE A 10 -3.264 -2.991 5.333 1.00 0.00 C ATOM 0 H ILE A 10 -5.465 -4.567 3.096 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.869 -3.586 2.555 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.775 -6.145 3.912 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.904 -4.313 4.971 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.673 -4.969 6.032 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.599 -6.022 5.094 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.399 -6.181 3.333 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.158 -4.602 4.117 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.755 -2.529 6.189 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.192 -3.054 5.520 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.442 -2.387 4.443 1.00 0.00 H new ATOM 160 N GLN A 11 -3.979 -6.352 1.132 1.00 0.00 N ATOM 161 CA GLN A 11 -3.733 -7.379 0.152 1.00 0.00 C ATOM 162 C GLN A 11 -3.796 -6.827 -1.255 1.00 0.00 C ATOM 163 O GLN A 11 -3.450 -7.524 -2.205 1.00 0.00 O ATOM 164 CB GLN A 11 -4.744 -8.542 0.298 1.00 0.00 C ATOM 165 CG GLN A 11 -6.215 -8.126 0.112 1.00 0.00 C ATOM 166 CD GLN A 11 -7.139 -9.301 0.449 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.719 -9.924 -0.449 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.275 -9.596 1.779 1.00 0.00 N ATOM 0 H GLN A 11 -4.922 -6.377 1.519 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.727 -7.758 0.333 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.501 -9.314 -0.432 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.626 -8.989 1.285 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.445 -7.276 0.754 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.383 -7.804 -0.916 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.772 -9.048 2.477 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.879 -10.364 2.072 1.00 0.00 H new ATOM 177 N VAL A 12 -4.234 -5.552 -1.407 1.00 0.00 N ATOM 178 CA VAL A 12 -4.408 -4.879 -2.671 1.00 0.00 C ATOM 179 C VAL A 12 -3.234 -3.959 -2.894 1.00 0.00 C ATOM 180 O VAL A 12 -2.837 -3.713 -4.031 1.00 0.00 O ATOM 181 CB VAL A 12 -5.712 -4.081 -2.698 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.924 -3.397 -4.067 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.880 -5.041 -2.386 1.00 0.00 C ATOM 0 H VAL A 12 -4.478 -4.964 -0.610 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.460 -5.623 -3.466 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.666 -3.292 -1.948 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.860 -2.838 -4.053 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.097 -2.715 -4.265 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.965 -4.154 -4.850 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.819 -4.488 -2.401 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.912 -5.831 -3.136 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.735 -5.483 -1.400 1.00 0.00 H new ATOM 193 N LYS A 13 -2.652 -3.416 -1.800 1.00 0.00 N ATOM 194 CA LYS A 13 -1.709 -2.317 -1.851 1.00 0.00 C ATOM 195 C LYS A 13 -0.333 -2.691 -2.218 1.00 0.00 C ATOM 196 O LYS A 13 0.465 -1.863 -2.648 1.00 0.00 O ATOM 197 CB LYS A 13 -1.698 -1.492 -0.557 1.00 0.00 C ATOM 198 CG LYS A 13 -1.047 -2.105 0.688 1.00 0.00 C ATOM 199 CD LYS A 13 0.433 -1.734 0.797 1.00 0.00 C ATOM 200 CE LYS A 13 1.113 -2.205 2.088 1.00 0.00 C ATOM 201 NZ LYS A 13 1.063 -3.679 2.216 1.00 0.00 N ATOM 0 H LYS A 13 -2.838 -3.746 -0.853 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.086 -1.701 -2.667 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.192 -0.550 -0.767 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.731 -1.250 -0.308 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.574 -1.763 1.579 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.148 -3.190 0.654 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.965 -2.159 -0.055 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.529 -0.651 0.725 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.151 -1.872 2.097 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.624 -1.746 2.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.485 -3.963 3.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.074 -3.997 2.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.595 -4.114 1.435 1.00 0.00 H new ATOM 215 N VAL A 14 -0.046 -3.980 -2.064 1.00 0.00 N ATOM 216 CA VAL A 14 1.192 -4.597 -2.433 1.00 0.00 C ATOM 217 C VAL A 14 1.356 -4.607 -3.921 1.00 0.00 C ATOM 218 O VAL A 14 2.453 -4.510 -4.468 1.00 0.00 O ATOM 219 CB VAL A 14 1.229 -6.031 -1.939 1.00 0.00 C ATOM 220 CG1 VAL A 14 1.241 -5.947 -0.413 1.00 0.00 C ATOM 221 CG2 VAL A 14 0.048 -6.918 -2.405 1.00 0.00 C ATOM 0 H VAL A 14 -0.710 -4.640 -1.659 1.00 0.00 H new ATOM 0 HA VAL A 14 1.999 -4.022 -1.980 1.00 0.00 H new ATOM 0 HB VAL A 14 2.111 -6.515 -2.360 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.268 -6.953 0.007 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.122 -5.394 -0.086 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.342 -5.434 -0.070 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.166 -7.923 -2.000 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.890 -6.491 -2.050 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.036 -6.965 -3.494 1.00 0.00 H new ATOM 231 N PHE A 15 0.191 -4.714 -4.565 1.00 0.00 N ATOM 232 CA PHE A 15 0.026 -4.800 -6.002 1.00 0.00 C ATOM 233 C PHE A 15 0.012 -3.421 -6.599 1.00 0.00 C ATOM 234 O PHE A 15 0.353 -3.250 -7.768 1.00 0.00 O ATOM 235 CB PHE A 15 -1.263 -5.528 -6.458 1.00 0.00 C ATOM 236 CG PHE A 15 -1.240 -6.976 -6.048 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.217 -7.833 -6.497 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.256 -7.504 -5.234 1.00 0.00 C ATOM 239 CE1 PHE A 15 -0.204 -9.184 -6.127 1.00 0.00 C ATOM 240 CE2 PHE A 15 -2.249 -8.857 -4.870 1.00 0.00 C ATOM 241 CZ PHE A 15 -1.220 -9.696 -5.312 1.00 0.00 C ATOM 0 H PHE A 15 -0.699 -4.744 -4.067 1.00 0.00 H new ATOM 0 HA PHE A 15 0.873 -5.390 -6.351 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.134 -5.038 -6.024 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.362 -5.455 -7.541 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.565 -7.445 -7.133 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.050 -6.861 -4.885 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.590 -9.830 -6.471 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.038 -9.253 -4.248 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.210 -10.737 -5.025 1.00 0.00 H new ATOM 251 N ASN A 16 -0.356 -2.397 -5.790 1.00 0.00 N ATOM 252 CA ASN A 16 -0.314 -1.007 -6.175 1.00 0.00 C ATOM 253 C ASN A 16 1.134 -0.575 -6.203 1.00 0.00 C ATOM 254 O ASN A 16 1.578 0.064 -7.156 1.00 0.00 O ATOM 255 CB ASN A 16 -1.124 -0.120 -5.188 1.00 0.00 C ATOM 256 CG ASN A 16 -1.259 1.323 -5.699 1.00 0.00 C ATOM 257 OD1 ASN A 16 -1.899 1.565 -6.728 1.00 0.00 O ATOM 258 ND2 ASN A 16 -0.635 2.288 -4.956 1.00 0.00 N ATOM 0 H ASN A 16 -0.693 -2.541 -4.838 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.768 -0.888 -7.159 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.116 -0.549 -5.043 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.633 -0.117 -4.215 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.685 3.265 -5.244 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.120 2.030 -4.114 1.00 0.00 H new ATOM 265 N HIS A 17 1.902 -0.952 -5.150 1.00 0.00 N ATOM 266 CA HIS A 17 3.285 -0.656 -4.977 1.00 0.00 C ATOM 267 C HIS A 17 4.138 -1.411 -5.959 1.00 0.00 C ATOM 268 O HIS A 17 3.726 -2.431 -6.510 1.00 0.00 O ATOM 269 CB HIS A 17 3.791 -0.970 -3.549 1.00 0.00 C ATOM 270 CG HIS A 17 3.093 -0.184 -2.471 1.00 0.00 C ATOM 271 ND1 HIS A 17 3.362 -0.340 -1.128 1.00 0.00 N ATOM 272 CD2 HIS A 17 2.151 0.798 -2.545 1.00 0.00 C ATOM 273 CE1 HIS A 17 2.576 0.545 -0.466 1.00 0.00 C ATOM 274 NE2 HIS A 17 1.823 1.256 -1.282 1.00 0.00 N ATOM 0 H HIS A 17 1.522 -1.498 -4.377 1.00 0.00 H new ATOM 0 HA HIS A 17 3.375 0.416 -5.152 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.660 -2.034 -3.353 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.861 -0.766 -3.500 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.720 1.168 -3.464 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.568 0.655 0.608 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.149 1.981 -1.037 1.00 0.00 H new