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 Set 1.1: A 13 LYS NZ :NH3+ -137:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 HIS : no HD1:sc= 0 X(o=0,f=0) 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=-0.04) USER MOD Single : A 11 GLN : amide:sc= -0.418 K(o=-0.42,f=-1.6!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -10.909 -3.786 6.000 1.00 0.00 N ATOM 84 CA ASN A 6 -9.739 -3.347 6.724 1.00 0.00 C ATOM 85 C ASN A 6 -8.526 -4.108 6.257 1.00 0.00 C ATOM 86 O ASN A 6 -7.529 -3.510 5.861 1.00 0.00 O ATOM 87 CB ASN A 6 -9.935 -3.542 8.254 1.00 0.00 C ATOM 88 CG ASN A 6 -8.772 -2.948 9.068 1.00 0.00 C ATOM 89 OD1 ASN A 6 -8.581 -1.726 9.089 1.00 0.00 O ATOM 90 ND2 ASN A 6 -7.986 -3.845 9.737 1.00 0.00 N ATOM 0 HA ASN A 6 -9.590 -2.285 6.528 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -10.869 -3.072 8.562 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -10.025 -4.606 8.475 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.194 -3.516 10.290 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.192 -4.843 9.683 1.00 0.00 H new ATOM 97 N PHE A 7 -8.616 -5.457 6.277 1.00 0.00 N ATOM 98 CA PHE A 7 -7.550 -6.354 5.896 1.00 0.00 C ATOM 99 C PHE A 7 -7.466 -6.456 4.397 1.00 0.00 C ATOM 100 O PHE A 7 -6.441 -6.873 3.861 1.00 0.00 O ATOM 101 CB PHE A 7 -7.758 -7.776 6.470 1.00 0.00 C ATOM 102 CG PHE A 7 -7.793 -7.699 7.975 1.00 0.00 C ATOM 103 CD1 PHE A 7 -6.604 -7.526 8.704 1.00 0.00 C ATOM 104 CD2 PHE A 7 -9.014 -7.761 8.670 1.00 0.00 C ATOM 105 CE1 PHE A 7 -6.632 -7.413 10.099 1.00 0.00 C ATOM 106 CE2 PHE A 7 -9.045 -7.647 10.065 1.00 0.00 C ATOM 107 CZ PHE A 7 -7.854 -7.474 10.780 1.00 0.00 C ATOM 0 H PHE A 7 -9.463 -5.945 6.569 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.628 -5.941 6.304 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.688 -8.201 6.093 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.952 -8.434 6.146 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.659 -7.480 8.183 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -9.935 -7.898 8.123 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.712 -7.279 10.649 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.988 -7.693 10.590 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.878 -7.388 11.856 1.00 0.00 H new ATOM 117 N GLY A 8 -8.544 -6.034 3.690 1.00 0.00 N ATOM 118 CA GLY A 8 -8.603 -5.999 2.252 1.00 0.00 C ATOM 119 C GLY A 8 -8.179 -4.656 1.726 1.00 0.00 C ATOM 120 O GLY A 8 -8.632 -4.241 0.663 1.00 0.00 O ATOM 0 H GLY A 8 -9.401 -5.707 4.136 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.958 -6.775 1.839 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.618 -6.219 1.921 1.00 0.00 H new ATOM 124 N HIS A 9 -7.280 -3.956 2.458 1.00 0.00 N ATOM 125 CA HIS A 9 -6.588 -2.781 1.983 1.00 0.00 C ATOM 126 C HIS A 9 -5.134 -3.128 1.848 1.00 0.00 C ATOM 127 O HIS A 9 -4.459 -2.640 0.944 1.00 0.00 O ATOM 128 CB HIS A 9 -6.695 -1.569 2.939 1.00 0.00 C ATOM 129 CG HIS A 9 -8.088 -1.020 3.077 1.00 0.00 C ATOM 130 ND1 HIS A 9 -8.936 -0.766 2.020 1.00 0.00 N ATOM 131 CD2 HIS A 9 -8.750 -0.601 4.190 1.00 0.00 C ATOM 132 CE1 HIS A 9 -10.062 -0.217 2.544 1.00 0.00 C ATOM 133 NE2 HIS A 9 -9.993 -0.095 3.857 1.00 0.00 N ATOM 0 H HIS A 9 -7.025 -4.215 3.411 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.051 -2.493 1.039 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.332 -1.863 3.924 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.037 -0.777 2.580 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.358 -0.656 5.195 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -10.915 0.085 1.955 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -10.699 0.287 4.486 1.00 0.00 H new ATOM 141 N ILE A 10 -4.625 -3.987 2.764 1.00 0.00 N ATOM 142 CA ILE A 10 -3.226 -4.340 2.896 1.00 0.00 C ATOM 143 C ILE A 10 -2.833 -5.240 1.759 1.00 0.00 C ATOM 144 O ILE A 10 -1.791 -5.049 1.140 1.00 0.00 O ATOM 145 CB ILE A 10 -2.891 -4.992 4.244 1.00 0.00 C ATOM 146 CG1 ILE A 10 -2.981 -3.971 5.410 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.464 -5.597 4.232 1.00 0.00 C ATOM 148 CD1 ILE A 10 -4.384 -3.702 5.957 1.00 0.00 C ATOM 0 H ILE A 10 -5.215 -4.461 3.448 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.650 -3.415 2.860 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.626 -5.782 4.398 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.355 -4.328 6.228 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.556 -3.026 5.073 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.254 -6.052 5.200 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.397 -6.355 3.452 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.737 -4.809 4.036 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.326 -2.974 6.767 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.016 -3.309 5.161 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.812 -4.631 6.334 1.00 0.00 H new ATOM 160 N GLN A 11 -3.682 -6.238 1.452 1.00 0.00 N ATOM 161 CA GLN A 11 -3.413 -7.232 0.435 1.00 0.00 C ATOM 162 C GLN A 11 -3.665 -6.706 -0.959 1.00 0.00 C ATOM 163 O GLN A 11 -3.350 -7.385 -1.933 1.00 0.00 O ATOM 164 CB GLN A 11 -4.193 -8.552 0.679 1.00 0.00 C ATOM 165 CG GLN A 11 -5.731 -8.442 0.748 1.00 0.00 C ATOM 166 CD GLN A 11 -6.415 -8.566 -0.624 1.00 0.00 C ATOM 167 OE1 GLN A 11 -5.820 -8.997 -1.617 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.732 -8.196 -0.651 1.00 0.00 N ATOM 0 H GLN A 11 -4.581 -6.365 1.917 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.350 -7.462 0.513 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.937 -9.251 -0.117 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.840 -8.989 1.613 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.114 -9.220 1.408 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.000 -7.485 1.194 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.181 -7.845 0.195 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.265 -8.271 -1.517 1.00 0.00 H new ATOM 177 N VAL A 12 -4.220 -5.473 -1.083 1.00 0.00 N ATOM 178 CA VAL A 12 -4.521 -4.838 -2.346 1.00 0.00 C ATOM 179 C VAL A 12 -3.394 -3.904 -2.712 1.00 0.00 C ATOM 180 O VAL A 12 -3.137 -3.650 -3.887 1.00 0.00 O ATOM 181 CB VAL A 12 -5.846 -4.080 -2.307 1.00 0.00 C ATOM 182 CG1 VAL A 12 -6.166 -3.430 -3.672 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.949 -5.084 -1.919 1.00 0.00 C ATOM 0 H VAL A 12 -4.467 -4.899 -0.277 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.622 -5.616 -3.102 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.785 -3.272 -1.577 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.116 -2.899 -3.608 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.375 -2.728 -3.935 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.234 -4.204 -4.437 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.911 -4.572 -1.882 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.991 -5.883 -2.660 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.727 -5.509 -0.940 1.00 0.00 H new ATOM 193 N LYS A 13 -2.679 -3.358 -1.706 1.00 0.00 N ATOM 194 CA LYS A 13 -1.729 -2.286 -1.913 1.00 0.00 C ATOM 195 C LYS A 13 -0.449 -2.719 -2.499 1.00 0.00 C ATOM 196 O LYS A 13 0.264 -1.927 -3.107 1.00 0.00 O ATOM 197 CB LYS A 13 -1.464 -1.489 -0.623 1.00 0.00 C ATOM 198 CG LYS A 13 -0.482 -2.083 0.401 1.00 0.00 C ATOM 199 CD LYS A 13 0.927 -1.493 0.238 1.00 0.00 C ATOM 200 CE LYS A 13 2.001 -2.238 1.036 1.00 0.00 C ATOM 201 NZ LYS A 13 3.337 -1.639 0.811 1.00 0.00 N ATOM 0 H LYS A 13 -2.756 -3.659 -0.735 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.212 -1.638 -2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.094 -0.504 -0.908 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.420 -1.338 -0.121 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.845 -1.888 1.410 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.440 -3.166 0.281 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.197 -1.506 -0.818 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.913 -0.449 0.551 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.758 -2.206 2.098 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.015 -3.288 0.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.039 -2.395 0.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.311 -1.042 -0.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.600 -1.058 1.633 1.00 0.00 H new ATOM 215 N VAL A 14 -0.166 -4.011 -2.337 1.00 0.00 N ATOM 216 CA VAL A 14 1.041 -4.680 -2.734 1.00 0.00 C ATOM 217 C VAL A 14 1.202 -4.680 -4.221 1.00 0.00 C ATOM 218 O VAL A 14 2.299 -4.700 -4.779 1.00 0.00 O ATOM 219 CB VAL A 14 1.007 -6.124 -2.281 1.00 0.00 C ATOM 220 CG1 VAL A 14 0.985 -6.100 -0.751 1.00 0.00 C ATOM 221 CG2 VAL A 14 -0.191 -6.945 -2.817 1.00 0.00 C ATOM 0 H VAL A 14 -0.828 -4.648 -1.894 1.00 0.00 H new ATOM 0 HA VAL A 14 1.871 -4.144 -2.274 1.00 0.00 H new ATOM 0 HB VAL A 14 1.884 -6.627 -2.687 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.960 -7.121 -0.371 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.879 -5.598 -0.382 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.100 -5.564 -0.408 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.130 -7.966 -2.440 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.123 -6.489 -2.483 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.164 -6.959 -3.907 1.00 0.00 H new ATOM 231 N PHE A 15 0.024 -4.653 -4.848 1.00 0.00 N ATOM 232 CA PHE A 15 -0.199 -4.734 -6.274 1.00 0.00 C ATOM 233 C PHE A 15 0.240 -3.455 -6.936 1.00 0.00 C ATOM 234 O PHE A 15 0.871 -3.483 -7.993 1.00 0.00 O ATOM 235 CB PHE A 15 -1.682 -5.001 -6.646 1.00 0.00 C ATOM 236 CG PHE A 15 -2.172 -6.334 -6.125 1.00 0.00 C ATOM 237 CD1 PHE A 15 -1.443 -7.521 -6.320 1.00 0.00 C ATOM 238 CD2 PHE A 15 -3.414 -6.420 -5.472 1.00 0.00 C ATOM 239 CE1 PHE A 15 -1.935 -8.754 -5.877 1.00 0.00 C ATOM 240 CE2 PHE A 15 -3.913 -7.649 -5.023 1.00 0.00 C ATOM 241 CZ PHE A 15 -3.171 -8.818 -5.222 1.00 0.00 C ATOM 0 H PHE A 15 -0.850 -4.568 -4.329 1.00 0.00 H new ATOM 0 HA PHE A 15 0.389 -5.581 -6.628 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.305 -4.204 -6.241 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.793 -4.974 -7.730 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.487 -7.480 -6.820 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.993 -5.522 -5.314 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.362 -9.655 -6.040 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.870 -7.694 -4.524 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.550 -9.767 -4.872 1.00 0.00 H new ATOM 251 N ASN A 16 -0.074 -2.305 -6.299 1.00 0.00 N ATOM 252 CA ASN A 16 0.249 -0.986 -6.788 1.00 0.00 C ATOM 253 C ASN A 16 1.687 -0.659 -6.453 1.00 0.00 C ATOM 254 O ASN A 16 2.404 -0.088 -7.275 1.00 0.00 O ATOM 255 CB ASN A 16 -0.694 0.071 -6.148 1.00 0.00 C ATOM 256 CG ASN A 16 -0.537 1.461 -6.787 1.00 0.00 C ATOM 257 OD1 ASN A 16 -0.070 2.402 -6.134 1.00 0.00 O ATOM 258 ND2 ASN A 16 -0.943 1.575 -8.088 1.00 0.00 N ATOM 0 H ASN A 16 -0.572 -2.290 -5.409 1.00 0.00 H new ATOM 0 HA ASN A 16 0.115 -0.966 -7.870 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.728 -0.259 -6.251 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.487 0.140 -5.080 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.868 2.471 -8.569 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.321 0.764 -8.577 1.00 0.00 H new ATOM 265 N HIS A 17 2.123 -1.014 -5.219 1.00 0.00 N ATOM 266 CA HIS A 17 3.350 -0.656 -4.586 1.00 0.00 C ATOM 267 C HIS A 17 4.547 -1.172 -5.325 1.00 0.00 C ATOM 268 O HIS A 17 5.359 -0.399 -5.832 1.00 0.00 O ATOM 269 CB HIS A 17 3.340 -1.173 -3.128 1.00 0.00 C ATOM 270 CG HIS A 17 4.638 -1.093 -2.388 1.00 0.00 C ATOM 271 ND1 HIS A 17 5.264 0.051 -1.947 1.00 0.00 N ATOM 272 CD2 HIS A 17 5.446 -2.123 -2.035 1.00 0.00 C ATOM 273 CE1 HIS A 17 6.415 -0.347 -1.346 1.00 0.00 C ATOM 274 NE2 HIS A 17 6.567 -1.659 -1.376 1.00 0.00 N ATOM 0 H HIS A 17 1.553 -1.608 -4.617 1.00 0.00 H new ATOM 0 HA HIS A 17 3.429 0.431 -4.592 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.593 -0.609 -2.570 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.014 -2.213 -3.136 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.241 -3.163 -2.241 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.125 0.331 -0.895 1.00 0.00 H new ATOM 0 HE2 HIS A 17 7.340 -2.207 -0.997 1.00 0.00 H new