USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=0 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 X(o=0,f=-0.026) USER MOD Single : A 11 GLN : amide:sc= -0.15 X(o=-0.15,f=-0.41) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0063) USER MOD Single : A 17 HIS : no HD1:sc= -1.13 X(o=-1.1,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -10.851 -4.601 6.449 1.00 0.00 N ATOM 84 CA ASN A 6 -9.786 -3.876 7.106 1.00 0.00 C ATOM 85 C ASN A 6 -8.440 -4.287 6.577 1.00 0.00 C ATOM 86 O ASN A 6 -7.662 -3.444 6.137 1.00 0.00 O ATOM 87 CB ASN A 6 -9.780 -4.094 8.641 1.00 0.00 C ATOM 88 CG ASN A 6 -11.110 -3.622 9.248 1.00 0.00 C ATOM 89 OD1 ASN A 6 -11.905 -4.438 9.727 1.00 0.00 O ATOM 90 ND2 ASN A 6 -11.339 -2.274 9.221 1.00 0.00 N ATOM 0 HA ASN A 6 -9.973 -2.823 6.894 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.623 -5.149 8.865 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.952 -3.546 9.090 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.203 -1.896 9.610 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.646 -1.647 8.812 1.00 0.00 H new ATOM 97 N PHE A 7 -8.160 -5.611 6.590 1.00 0.00 N ATOM 98 CA PHE A 7 -6.924 -6.191 6.111 1.00 0.00 C ATOM 99 C PHE A 7 -7.000 -6.412 4.624 1.00 0.00 C ATOM 100 O PHE A 7 -5.989 -6.693 3.983 1.00 0.00 O ATOM 101 CB PHE A 7 -6.625 -7.555 6.780 1.00 0.00 C ATOM 102 CG PHE A 7 -6.492 -7.362 8.267 1.00 0.00 C ATOM 103 CD1 PHE A 7 -5.347 -6.746 8.803 1.00 0.00 C ATOM 104 CD2 PHE A 7 -7.517 -7.768 9.141 1.00 0.00 C ATOM 105 CE1 PHE A 7 -5.229 -6.538 10.182 1.00 0.00 C ATOM 106 CE2 PHE A 7 -7.402 -7.559 10.521 1.00 0.00 C ATOM 107 CZ PHE A 7 -6.256 -6.944 11.042 1.00 0.00 C ATOM 0 H PHE A 7 -8.816 -6.306 6.946 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.128 -5.490 6.362 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.426 -8.262 6.564 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.707 -7.979 6.373 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.551 -6.431 8.144 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.401 -8.245 8.744 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.345 -6.064 10.583 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.196 -7.872 11.183 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.165 -6.783 12.106 1.00 0.00 H new ATOM 117 N GLY A 8 -8.213 -6.255 4.042 1.00 0.00 N ATOM 118 CA GLY A 8 -8.457 -6.408 2.632 1.00 0.00 C ATOM 119 C GLY A 8 -8.184 -5.139 1.873 1.00 0.00 C ATOM 120 O GLY A 8 -8.429 -5.080 0.670 1.00 0.00 O ATOM 0 H GLY A 8 -9.051 -6.014 4.571 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.828 -7.208 2.240 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.492 -6.710 2.474 1.00 0.00 H new ATOM 124 N HIS A 9 -7.657 -4.094 2.558 1.00 0.00 N ATOM 125 CA HIS A 9 -7.257 -2.851 1.946 1.00 0.00 C ATOM 126 C HIS A 9 -5.808 -2.948 1.565 1.00 0.00 C ATOM 127 O HIS A 9 -5.411 -2.479 0.502 1.00 0.00 O ATOM 128 CB HIS A 9 -7.413 -1.634 2.889 1.00 0.00 C ATOM 129 CG HIS A 9 -8.836 -1.353 3.287 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.890 -1.266 2.403 1.00 0.00 N ATOM 131 CD2 HIS A 9 -9.359 -1.077 4.514 1.00 0.00 C ATOM 132 CE1 HIS A 9 -10.988 -0.951 3.134 1.00 0.00 C ATOM 133 NE2 HIS A 9 -10.716 -0.824 4.419 1.00 0.00 N ATOM 0 H HIS A 9 -7.505 -4.115 3.566 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.906 -2.696 1.084 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.821 -1.805 3.788 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -7.001 -0.751 2.399 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.793 -1.058 5.434 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.973 -0.819 2.712 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -11.362 -0.591 5.174 1.00 0.00 H new ATOM 141 N ILE A 10 -4.998 -3.567 2.453 1.00 0.00 N ATOM 142 CA ILE A 10 -3.552 -3.641 2.394 1.00 0.00 C ATOM 143 C ILE A 10 -3.116 -4.581 1.299 1.00 0.00 C ATOM 144 O ILE A 10 -2.090 -4.364 0.654 1.00 0.00 O ATOM 145 CB ILE A 10 -2.955 -4.053 3.743 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.252 -2.966 4.807 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.426 -4.277 3.642 1.00 0.00 C ATOM 148 CD1 ILE A 10 -4.479 -3.248 5.676 1.00 0.00 C ATOM 0 H ILE A 10 -5.374 -4.050 3.269 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.175 -2.645 2.163 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.418 -4.994 4.039 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.381 -2.861 5.454 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.392 -2.010 4.302 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.036 -4.568 4.617 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.221 -5.066 2.919 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.944 -3.354 3.319 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.612 -2.437 6.392 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.364 -3.322 5.043 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.337 -4.186 6.213 1.00 0.00 H new ATOM 160 N GLN A 11 -3.917 -5.639 1.045 1.00 0.00 N ATOM 161 CA GLN A 11 -3.622 -6.656 0.058 1.00 0.00 C ATOM 162 C GLN A 11 -3.981 -6.221 -1.347 1.00 0.00 C ATOM 163 O GLN A 11 -3.915 -7.024 -2.275 1.00 0.00 O ATOM 164 CB GLN A 11 -4.309 -8.004 0.395 1.00 0.00 C ATOM 165 CG GLN A 11 -5.851 -7.977 0.436 1.00 0.00 C ATOM 166 CD GLN A 11 -6.476 -8.258 -0.939 1.00 0.00 C ATOM 167 OE1 GLN A 11 -6.139 -9.251 -1.594 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.418 -7.364 -1.369 1.00 0.00 N ATOM 0 H GLN A 11 -4.796 -5.797 1.537 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.543 -6.803 0.093 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.996 -8.744 -0.342 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.944 -8.345 1.364 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.206 -8.718 1.152 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.186 -7.003 0.793 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.660 -6.560 -0.790 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.878 -7.501 -2.269 1.00 0.00 H new ATOM 177 N VAL A 12 -4.335 -4.928 -1.540 1.00 0.00 N ATOM 178 CA VAL A 12 -4.525 -4.319 -2.838 1.00 0.00 C ATOM 179 C VAL A 12 -3.252 -3.587 -3.191 1.00 0.00 C ATOM 180 O VAL A 12 -2.874 -3.492 -4.356 1.00 0.00 O ATOM 181 CB VAL A 12 -5.691 -3.336 -2.865 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.895 -2.781 -4.293 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.962 -4.054 -2.367 1.00 0.00 C ATOM 0 H VAL A 12 -4.495 -4.282 -0.767 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.758 -5.106 -3.556 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.476 -2.492 -2.209 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.731 -2.081 -4.295 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.990 -2.267 -4.616 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.109 -3.603 -4.976 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.802 -3.359 -2.382 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.180 -4.901 -3.017 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.804 -4.409 -1.349 1.00 0.00 H new ATOM 193 N LYS A 13 -2.564 -3.036 -2.167 1.00 0.00 N ATOM 194 CA LYS A 13 -1.487 -2.074 -2.314 1.00 0.00 C ATOM 195 C LYS A 13 -0.174 -2.753 -2.436 1.00 0.00 C ATOM 196 O LYS A 13 0.845 -2.141 -2.746 1.00 0.00 O ATOM 197 CB LYS A 13 -1.354 -1.128 -1.095 1.00 0.00 C ATOM 198 CG LYS A 13 -2.694 -0.819 -0.421 1.00 0.00 C ATOM 199 CD LYS A 13 -3.719 -0.072 -1.293 1.00 0.00 C ATOM 200 CE LYS A 13 -3.279 1.342 -1.699 1.00 0.00 C ATOM 201 NZ LYS A 13 -4.333 2.013 -2.497 1.00 0.00 N ATOM 0 H LYS A 13 -2.760 -3.265 -1.193 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.742 -1.508 -3.210 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.683 -1.580 -0.364 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.893 -0.194 -1.417 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.140 -1.757 -0.091 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.503 -0.225 0.473 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.908 -0.655 -2.194 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.663 -0.007 -0.751 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.062 1.930 -0.807 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.357 1.289 -2.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.014 2.967 -2.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.521 1.461 -3.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.204 2.082 -1.933 1.00 0.00 H new ATOM 215 N VAL A 14 -0.210 -4.069 -2.205 1.00 0.00 N ATOM 216 CA VAL A 14 0.864 -4.993 -2.478 1.00 0.00 C ATOM 217 C VAL A 14 1.134 -5.058 -3.957 1.00 0.00 C ATOM 218 O VAL A 14 2.268 -5.138 -4.425 1.00 0.00 O ATOM 219 CB VAL A 14 0.505 -6.371 -1.941 1.00 0.00 C ATOM 220 CG1 VAL A 14 -0.723 -7.031 -2.610 1.00 0.00 C ATOM 221 CG2 VAL A 14 1.735 -7.283 -2.022 1.00 0.00 C ATOM 0 H VAL A 14 -1.030 -4.526 -1.805 1.00 0.00 H new ATOM 0 HA VAL A 14 1.769 -4.645 -1.980 1.00 0.00 H new ATOM 0 HB VAL A 14 0.203 -6.227 -0.904 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.900 -8.008 -2.161 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.600 -6.400 -2.464 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.536 -7.150 -3.677 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.481 -8.271 -1.638 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.057 -7.369 -3.060 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.543 -6.858 -1.426 1.00 0.00 H new ATOM 231 N PHE A 15 0.025 -4.984 -4.702 1.00 0.00 N ATOM 232 CA PHE A 15 -0.034 -5.050 -6.146 1.00 0.00 C ATOM 233 C PHE A 15 0.349 -3.721 -6.735 1.00 0.00 C ATOM 234 O PHE A 15 0.860 -3.660 -7.852 1.00 0.00 O ATOM 235 CB PHE A 15 -1.435 -5.426 -6.695 1.00 0.00 C ATOM 236 CG PHE A 15 -1.835 -6.809 -6.251 1.00 0.00 C ATOM 237 CD1 PHE A 15 -1.048 -7.928 -6.584 1.00 0.00 C ATOM 238 CD2 PHE A 15 -3.020 -7.008 -5.520 1.00 0.00 C ATOM 239 CE1 PHE A 15 -1.430 -9.214 -6.181 1.00 0.00 C ATOM 240 CE2 PHE A 15 -3.408 -8.294 -5.126 1.00 0.00 C ATOM 241 CZ PHE A 15 -2.611 -9.397 -5.451 1.00 0.00 C ATOM 0 H PHE A 15 -0.897 -4.871 -4.281 1.00 0.00 H new ATOM 0 HA PHE A 15 0.662 -5.837 -6.435 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.172 -4.701 -6.348 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.428 -5.377 -7.784 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.141 -7.794 -7.155 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.637 -6.160 -5.260 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.814 -10.064 -6.433 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.323 -8.435 -4.571 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.906 -10.388 -5.139 1.00 0.00 H new ATOM 251 N ASN A 16 0.129 -2.624 -5.971 1.00 0.00 N ATOM 252 CA ASN A 16 0.472 -1.280 -6.363 1.00 0.00 C ATOM 253 C ASN A 16 1.966 -1.088 -6.228 1.00 0.00 C ATOM 254 O ASN A 16 2.581 -0.458 -7.088 1.00 0.00 O ATOM 255 CB ASN A 16 -0.285 -0.236 -5.496 1.00 0.00 C ATOM 256 CG ASN A 16 -0.104 1.197 -6.026 1.00 0.00 C ATOM 257 OD1 ASN A 16 -0.438 1.487 -7.181 1.00 0.00 O ATOM 258 ND2 ASN A 16 0.434 2.098 -5.150 1.00 0.00 N ATOM 0 H ASN A 16 -0.303 -2.675 -5.048 1.00 0.00 H new ATOM 0 HA ASN A 16 0.175 -1.129 -7.401 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.346 -0.483 -5.476 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.074 -0.290 -4.468 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.578 3.066 -5.438 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.691 1.802 -4.208 1.00 0.00 H new ATOM 265 N HIS A 17 2.580 -1.634 -5.142 1.00 0.00 N ATOM 266 CA HIS A 17 3.951 -1.426 -4.785 1.00 0.00 C ATOM 267 C HIS A 17 4.915 -2.001 -5.787 1.00 0.00 C ATOM 268 O HIS A 17 4.554 -2.850 -6.603 1.00 0.00 O ATOM 269 CB HIS A 17 4.315 -1.866 -3.335 1.00 0.00 C ATOM 270 CG HIS A 17 4.514 -3.337 -3.030 1.00 0.00 C ATOM 271 ND1 HIS A 17 4.280 -3.850 -1.771 1.00 0.00 N ATOM 272 CD2 HIS A 17 5.069 -4.362 -3.739 1.00 0.00 C ATOM 273 CE1 HIS A 17 4.678 -5.146 -1.789 1.00 0.00 C ATOM 274 NE2 HIS A 17 5.164 -5.502 -2.960 1.00 0.00 N ATOM 0 H HIS A 17 2.090 -2.246 -4.490 1.00 0.00 H new ATOM 0 HA HIS A 17 4.062 -0.342 -4.805 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.233 -1.348 -3.057 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.529 -1.499 -2.675 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.390 -4.293 -4.768 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.605 -5.810 -0.940 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.529 -6.415 -3.232 1.00 0.00 H new