USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 14 GLN : amide:sc= -0.0438 X(o=-0.036,f=-0.16) USER MOD Set 1.2: A 18 LYS NZ :NH3+ -134:sc= 0.00765 (180deg=-0.0114) USER MOD Set 2.1: A 13 SER OG : rot 9:sc=0.000629 USER MOD Set 2.2: A 17 HIS : no HD1:sc= 0.0745 X(o=0.075,f=-0.28) USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.015) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 7 7.418 -11.969 3.711 1.00 0.00 N ATOM 82 CA CYS A 7 6.205 -11.423 4.298 1.00 0.00 C ATOM 83 C CYS A 7 6.303 -9.904 4.448 1.00 0.00 C ATOM 84 O CYS A 7 5.365 -9.196 4.092 1.00 0.00 O ATOM 85 CB CYS A 7 5.962 -12.092 5.655 1.00 0.00 C ATOM 86 SG CYS A 7 4.469 -11.518 6.508 1.00 0.00 S ATOM 0 HA CYS A 7 5.363 -11.629 3.638 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.892 -13.170 5.509 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.825 -11.913 6.296 1.00 0.00 H new ATOM 0 HG CYS A 7 4.350 -12.142 7.642 1.00 0.00 H new ATOM 91 N VAL A 8 7.432 -9.410 4.973 1.00 0.00 N ATOM 92 CA VAL A 8 7.668 -7.991 5.214 1.00 0.00 C ATOM 93 C VAL A 8 7.659 -7.215 3.894 1.00 0.00 C ATOM 94 O VAL A 8 6.939 -6.226 3.771 1.00 0.00 O ATOM 95 CB VAL A 8 8.982 -7.808 5.995 1.00 0.00 C ATOM 96 CG1 VAL A 8 9.352 -6.327 6.143 1.00 0.00 C ATOM 97 CG2 VAL A 8 8.857 -8.423 7.395 1.00 0.00 C ATOM 0 H VAL A 8 8.218 -10.001 5.245 1.00 0.00 H new ATOM 0 HA VAL A 8 6.862 -7.583 5.825 1.00 0.00 H new ATOM 0 HB VAL A 8 9.765 -8.312 5.428 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.285 -6.239 6.700 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.475 -5.882 5.155 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.559 -5.806 6.679 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.793 -8.287 7.937 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.049 -7.932 7.937 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.640 -9.488 7.307 1.00 0.00 H new ATOM 107 N LEU A 9 8.447 -7.671 2.911 1.00 0.00 N ATOM 108 CA LEU A 9 8.529 -7.071 1.585 1.00 0.00 C ATOM 109 C LEU A 9 7.158 -7.059 0.903 1.00 0.00 C ATOM 110 O LEU A 9 6.762 -6.037 0.347 1.00 0.00 O ATOM 111 CB LEU A 9 9.553 -7.832 0.730 1.00 0.00 C ATOM 112 CG LEU A 9 11.006 -7.625 1.193 1.00 0.00 C ATOM 113 CD1 LEU A 9 11.901 -8.687 0.542 1.00 0.00 C ATOM 114 CD2 LEU A 9 11.531 -6.233 0.820 1.00 0.00 C ATOM 0 H LEU A 9 9.054 -8.483 3.024 1.00 0.00 H new ATOM 0 HA LEU A 9 8.857 -6.037 1.691 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.319 -8.896 0.756 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.460 -7.511 -0.307 1.00 0.00 H new ATOM 0 HG LEU A 9 11.027 -7.715 2.279 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.931 -8.544 0.868 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.562 -9.680 0.838 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.847 -8.593 -0.543 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.560 -6.128 1.165 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.497 -6.109 -0.262 1.00 0.00 H new ATOM 0 HD23 LEU A 9 10.910 -5.471 1.292 1.00 0.00 H new ATOM 126 N GLY A 10 6.433 -8.182 0.959 1.00 0.00 N ATOM 127 CA GLY A 10 5.097 -8.312 0.398 1.00 0.00 C ATOM 128 C GLY A 10 4.115 -7.327 1.033 1.00 0.00 C ATOM 129 O GLY A 10 3.334 -6.695 0.324 1.00 0.00 O ATOM 0 H GLY A 10 6.770 -9.036 1.404 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.137 -8.143 -0.678 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.738 -9.330 0.547 1.00 0.00 H new ATOM 133 N LYS A 11 4.160 -7.201 2.365 1.00 0.00 N ATOM 134 CA LYS A 11 3.274 -6.349 3.144 1.00 0.00 C ATOM 135 C LYS A 11 3.458 -4.877 2.771 1.00 0.00 C ATOM 136 O LYS A 11 2.483 -4.218 2.416 1.00 0.00 O ATOM 137 CB LYS A 11 3.521 -6.597 4.639 1.00 0.00 C ATOM 138 CG LYS A 11 2.641 -5.709 5.527 1.00 0.00 C ATOM 139 CD LYS A 11 2.748 -6.091 7.011 1.00 0.00 C ATOM 140 CE LYS A 11 4.179 -6.056 7.565 1.00 0.00 C ATOM 141 NZ LYS A 11 4.834 -4.756 7.339 1.00 0.00 N ATOM 0 H LYS A 11 4.835 -7.706 2.940 1.00 0.00 H new ATOM 0 HA LYS A 11 2.238 -6.600 2.918 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.326 -7.644 4.869 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.570 -6.411 4.868 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.933 -4.667 5.399 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.603 -5.791 5.206 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.127 -5.412 7.596 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.341 -7.093 7.148 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.158 -6.269 8.634 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.768 -6.844 7.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.779 -4.763 7.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.925 -4.586 6.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.262 -4.000 7.766 1.00 0.00 H new ATOM 155 N LEU A 12 4.692 -4.360 2.858 1.00 0.00 N ATOM 156 CA LEU A 12 4.971 -2.957 2.573 1.00 0.00 C ATOM 157 C LEU A 12 4.746 -2.621 1.096 1.00 0.00 C ATOM 158 O LEU A 12 4.278 -1.527 0.791 1.00 0.00 O ATOM 159 CB LEU A 12 6.355 -2.544 3.103 1.00 0.00 C ATOM 160 CG LEU A 12 7.562 -3.197 2.406 1.00 0.00 C ATOM 161 CD1 LEU A 12 8.077 -2.363 1.223 1.00 0.00 C ATOM 162 CD2 LEU A 12 8.710 -3.351 3.411 1.00 0.00 C ATOM 0 H LEU A 12 5.514 -4.902 3.126 1.00 0.00 H new ATOM 0 HA LEU A 12 4.250 -2.348 3.118 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.449 -1.462 3.013 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.401 -2.781 4.166 1.00 0.00 H new ATOM 0 HG LEU A 12 7.228 -4.164 2.029 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.929 -2.867 0.766 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.283 -2.250 0.485 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.385 -1.380 1.578 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.565 -3.813 2.918 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.996 -2.370 3.790 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.386 -3.979 4.240 1.00 0.00 H new ATOM 174 N SER A 13 5.039 -3.560 0.185 1.00 0.00 N ATOM 175 CA SER A 13 4.789 -3.389 -1.240 1.00 0.00 C ATOM 176 C SER A 13 3.290 -3.218 -1.496 1.00 0.00 C ATOM 177 O SER A 13 2.883 -2.250 -2.135 1.00 0.00 O ATOM 178 CB SER A 13 5.361 -4.581 -2.015 1.00 0.00 C ATOM 179 OG SER A 13 5.110 -4.436 -3.395 1.00 0.00 O ATOM 0 H SER A 13 5.457 -4.459 0.424 1.00 0.00 H new ATOM 0 HA SER A 13 5.290 -2.487 -1.591 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.434 -4.656 -1.840 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.914 -5.507 -1.653 1.00 0.00 H new ATOM 0 HG SER A 13 4.745 -3.543 -3.569 1.00 0.00 H new ATOM 185 N GLN A 14 2.478 -4.144 -0.968 1.00 0.00 N ATOM 186 CA GLN A 14 1.026 -4.104 -1.065 1.00 0.00 C ATOM 187 C GLN A 14 0.470 -2.806 -0.478 1.00 0.00 C ATOM 188 O GLN A 14 -0.406 -2.198 -1.086 1.00 0.00 O ATOM 189 CB GLN A 14 0.431 -5.340 -0.372 1.00 0.00 C ATOM 190 CG GLN A 14 -1.105 -5.341 -0.333 1.00 0.00 C ATOM 191 CD GLN A 14 -1.738 -5.160 -1.713 1.00 0.00 C ATOM 192 OE1 GLN A 14 -2.464 -4.195 -1.943 1.00 0.00 O ATOM 193 NE2 GLN A 14 -1.466 -6.091 -2.632 1.00 0.00 N ATOM 0 H GLN A 14 2.826 -4.953 -0.454 1.00 0.00 H new ATOM 0 HA GLN A 14 0.738 -4.124 -2.116 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.774 -6.237 -0.888 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.812 -5.394 0.648 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.451 -6.280 0.099 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.447 -4.542 0.325 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.858 -6.876 -2.398 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.866 -6.017 -3.567 1.00 0.00 H new ATOM 202 N GLU A 15 0.974 -2.379 0.687 1.00 0.00 N ATOM 203 CA GLU A 15 0.532 -1.161 1.351 1.00 0.00 C ATOM 204 C GLU A 15 0.766 0.064 0.463 1.00 0.00 C ATOM 205 O GLU A 15 -0.148 0.864 0.276 1.00 0.00 O ATOM 206 CB GLU A 15 1.245 -1.019 2.703 1.00 0.00 C ATOM 207 CG GLU A 15 0.833 0.253 3.455 1.00 0.00 C ATOM 208 CD GLU A 15 -0.670 0.298 3.729 1.00 0.00 C ATOM 209 OE1 GLU A 15 -1.108 -0.463 4.619 1.00 0.00 O ATOM 210 OE2 GLU A 15 -1.355 1.087 3.042 1.00 0.00 O ATOM 0 H GLU A 15 1.705 -2.878 1.193 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.541 -1.226 1.532 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.023 -1.890 3.320 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.323 -1.009 2.542 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.375 0.307 4.399 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.121 1.128 2.872 1.00 0.00 H new ATOM 217 N LEU A 16 1.980 0.203 -0.086 1.00 0.00 N ATOM 218 CA LEU A 16 2.344 1.305 -0.968 1.00 0.00 C ATOM 219 C LEU A 16 1.437 1.349 -2.201 1.00 0.00 C ATOM 220 O LEU A 16 1.013 2.429 -2.607 1.00 0.00 O ATOM 221 CB LEU A 16 3.818 1.189 -1.382 1.00 0.00 C ATOM 222 CG LEU A 16 4.794 1.512 -0.238 1.00 0.00 C ATOM 223 CD1 LEU A 16 6.187 0.977 -0.590 1.00 0.00 C ATOM 224 CD2 LEU A 16 4.890 3.022 0.016 1.00 0.00 C ATOM 0 H LEU A 16 2.741 -0.457 0.075 1.00 0.00 H new ATOM 0 HA LEU A 16 2.207 2.238 -0.422 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.010 0.178 -1.740 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.009 1.864 -2.216 1.00 0.00 H new ATOM 0 HG LEU A 16 4.417 1.036 0.667 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.880 1.205 0.220 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.137 -0.103 -0.731 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.536 1.448 -1.509 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.589 3.210 0.831 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.242 3.521 -0.887 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.907 3.409 0.284 1.00 0.00 H new ATOM 236 N HIS A 17 1.122 0.183 -2.782 1.00 0.00 N ATOM 237 CA HIS A 17 0.215 0.079 -3.918 1.00 0.00 C ATOM 238 C HIS A 17 -1.204 0.499 -3.526 1.00 0.00 C ATOM 239 O HIS A 17 -1.864 1.210 -4.280 1.00 0.00 O ATOM 240 CB HIS A 17 0.213 -1.354 -4.468 1.00 0.00 C ATOM 241 CG HIS A 17 1.563 -1.872 -4.896 1.00 0.00 C ATOM 242 ND1 HIS A 17 2.643 -1.044 -5.168 1.00 0.00 N ATOM 243 CD2 HIS A 17 2.030 -3.149 -5.097 1.00 0.00 C ATOM 244 CE1 HIS A 17 3.678 -1.833 -5.502 1.00 0.00 C ATOM 245 NE2 HIS A 17 3.365 -3.130 -5.486 1.00 0.00 N ATOM 0 H HIS A 17 1.494 -0.714 -2.471 1.00 0.00 H new ATOM 0 HA HIS A 17 0.567 0.755 -4.697 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.190 -2.020 -3.705 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.464 -1.399 -5.321 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.441 -4.045 -4.970 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.658 -1.458 -5.756 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.966 -3.924 -5.708 1.00 0.00 H new ATOM 253 N LYS A 18 -1.667 0.053 -2.351 1.00 0.00 N ATOM 254 CA LYS A 18 -3.015 0.272 -1.847 1.00 0.00 C ATOM 255 C LYS A 18 -3.299 1.765 -1.680 1.00 0.00 C ATOM 256 O LYS A 18 -4.276 2.266 -2.233 1.00 0.00 O ATOM 257 CB LYS A 18 -3.189 -0.501 -0.533 1.00 0.00 C ATOM 258 CG LYS A 18 -4.638 -0.483 -0.035 1.00 0.00 C ATOM 259 CD LYS A 18 -4.783 -1.162 1.336 1.00 0.00 C ATOM 260 CE LYS A 18 -4.247 -2.599 1.392 1.00 0.00 C ATOM 261 NZ LYS A 18 -4.841 -3.458 0.354 1.00 0.00 N ATOM 0 H LYS A 18 -1.088 -0.488 -1.709 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.743 -0.102 -2.566 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.869 -1.533 -0.676 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.540 -0.069 0.229 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.986 0.548 0.032 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.277 -0.988 -0.759 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.260 -0.563 2.082 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.837 -1.169 1.615 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.164 -2.585 1.273 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.454 -3.024 2.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.131 -4.363 0.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.672 -2.985 -0.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.140 -3.634 -0.394 1.00 0.00 H new