USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 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 6 GLN : amide:sc= -1.12 K(o=-1.8,f=-0.045) USER MOD Set 1.2: A 9 GLN : amide:sc= -0.664 K(o=-1.8,f=-0.57) USER MOD Single : A 1 GLY N :NH3+ -165:sc= -0.0249 (180deg=-0.305) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -118:sc= -0.185 (180deg=-1.31) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.383 13.410 -0.390 1.00 0.00 N ATOM 2 CA GLY A 1 0.887 12.229 -1.136 1.00 0.00 C ATOM 3 C GLY A 1 0.652 11.084 -0.207 1.00 0.00 C ATOM 4 O GLY A 1 -0.292 10.338 -0.383 1.00 0.00 O ATOM 0 H1 GLY A 1 1.301 14.257 -0.987 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.817 13.538 0.473 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.380 13.264 -0.132 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.039 12.481 -1.653 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.611 11.943 -1.899 1.00 0.00 H new ATOM 10 N GLU A 2 1.515 10.962 0.772 1.00 0.00 N ATOM 11 CA GLU A 2 1.411 9.861 1.786 1.00 0.00 C ATOM 12 C GLU A 2 0.320 10.186 2.829 1.00 0.00 C ATOM 13 O GLU A 2 0.312 9.646 3.918 1.00 0.00 O ATOM 14 CB GLU A 2 2.803 9.708 2.457 1.00 0.00 C ATOM 15 CG GLU A 2 3.039 8.247 2.937 1.00 0.00 C ATOM 16 CD GLU A 2 3.031 8.184 4.478 1.00 0.00 C ATOM 17 OE1 GLU A 2 4.034 8.589 5.042 1.00 0.00 O ATOM 18 OE2 GLU A 2 2.025 7.738 5.007 1.00 0.00 O ATOM 0 H GLU A 2 2.304 11.592 0.915 1.00 0.00 H new ATOM 0 HA GLU A 2 1.124 8.924 1.308 1.00 0.00 H new ATOM 0 HB2 GLU A 2 3.583 9.992 1.751 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.878 10.389 3.305 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.263 7.595 2.535 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.992 7.881 2.556 1.00 0.00 H new ATOM 59 N LEU A 5 -2.855 8.123 1.362 1.00 0.00 N ATOM 60 CA LEU A 5 -2.407 6.712 1.188 1.00 0.00 C ATOM 61 C LEU A 5 -3.308 5.726 1.942 1.00 0.00 C ATOM 62 O LEU A 5 -3.252 4.541 1.689 1.00 0.00 O ATOM 63 CB LEU A 5 -0.928 6.638 1.672 1.00 0.00 C ATOM 64 CG LEU A 5 -0.686 6.509 3.221 1.00 0.00 C ATOM 65 CD1 LEU A 5 -1.639 7.341 4.118 1.00 0.00 C ATOM 66 CD2 LEU A 5 -0.699 5.028 3.673 1.00 0.00 C ATOM 0 HA LEU A 5 -2.477 6.420 0.140 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.455 5.786 1.184 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.413 7.533 1.323 1.00 0.00 H new ATOM 0 HG LEU A 5 0.305 6.940 3.367 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.386 7.179 5.166 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.533 8.399 3.878 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.669 7.030 3.941 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.529 4.974 4.748 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.666 4.584 3.436 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.088 4.482 3.153 1.00 0.00 H new ATOM 78 N GLN A 6 -4.108 6.257 2.835 1.00 0.00 N ATOM 79 CA GLN A 6 -5.046 5.422 3.649 1.00 0.00 C ATOM 80 C GLN A 6 -6.041 4.628 2.789 1.00 0.00 C ATOM 81 O GLN A 6 -6.181 3.434 2.972 1.00 0.00 O ATOM 82 CB GLN A 6 -5.813 6.356 4.625 1.00 0.00 C ATOM 83 CG GLN A 6 -5.706 5.807 6.065 1.00 0.00 C ATOM 84 CD GLN A 6 -4.277 6.008 6.591 1.00 0.00 C ATOM 85 OE1 GLN A 6 -3.936 7.048 7.117 1.00 0.00 O ATOM 86 NE2 GLN A 6 -3.413 5.038 6.466 1.00 0.00 N ATOM 0 H GLN A 6 -4.151 7.256 3.038 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.456 4.685 4.194 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.401 7.364 4.578 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -6.860 6.426 4.329 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.418 6.318 6.713 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.964 4.748 6.081 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.691 4.161 6.025 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.460 5.157 6.809 1.00 0.00 H new ATOM 112 N ASN A 8 -5.719 3.719 -0.046 1.00 0.00 N ATOM 113 CA ASN A 8 -4.900 2.762 -0.851 1.00 0.00 C ATOM 114 C ASN A 8 -4.224 1.725 0.063 1.00 0.00 C ATOM 115 O ASN A 8 -3.803 0.678 -0.390 1.00 0.00 O ATOM 116 CB ASN A 8 -3.833 3.562 -1.628 1.00 0.00 C ATOM 117 CG ASN A 8 -3.901 3.201 -3.116 1.00 0.00 C ATOM 118 OD1 ASN A 8 -4.088 4.047 -3.967 1.00 0.00 O ATOM 119 ND2 ASN A 8 -3.757 1.951 -3.464 1.00 0.00 N ATOM 0 HA ASN A 8 -5.545 2.226 -1.547 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.998 4.631 -1.495 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.841 3.341 -1.235 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.802 1.687 -4.448 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.600 1.238 -2.752 1.00 0.00 H new ATOM 126 N GLN A 9 -4.145 2.062 1.326 1.00 0.00 N ATOM 127 CA GLN A 9 -3.515 1.169 2.347 1.00 0.00 C ATOM 128 C GLN A 9 -4.316 -0.123 2.493 1.00 0.00 C ATOM 129 O GLN A 9 -3.754 -1.185 2.673 1.00 0.00 O ATOM 130 CB GLN A 9 -3.463 1.922 3.691 1.00 0.00 C ATOM 131 CG GLN A 9 -2.458 1.254 4.642 1.00 0.00 C ATOM 132 CD GLN A 9 -2.322 2.121 5.899 1.00 0.00 C ATOM 133 OE1 GLN A 9 -1.425 2.931 6.019 1.00 0.00 O ATOM 134 NE2 GLN A 9 -3.196 1.982 6.858 1.00 0.00 N ATOM 0 H GLN A 9 -4.500 2.941 1.701 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.506 0.904 2.032 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.178 2.961 3.522 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.453 1.933 4.147 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.797 0.253 4.908 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.490 1.143 4.153 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.952 1.304 6.765 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.123 2.552 7.701 1.00 0.00 H new ATOM 160 N LEU A 11 -6.247 -1.361 0.155 1.00 0.00 N ATOM 161 CA LEU A 11 -6.107 -2.067 -1.149 1.00 0.00 C ATOM 162 C LEU A 11 -4.841 -2.918 -1.184 1.00 0.00 C ATOM 163 O LEU A 11 -4.872 -4.023 -1.688 1.00 0.00 O ATOM 164 CB LEU A 11 -6.094 -0.996 -2.258 1.00 0.00 C ATOM 165 CG LEU A 11 -7.540 -0.510 -2.615 1.00 0.00 C ATOM 166 CD1 LEU A 11 -8.172 -1.471 -3.641 1.00 0.00 C ATOM 167 CD2 LEU A 11 -8.475 -0.394 -1.379 1.00 0.00 C ATOM 0 HA LEU A 11 -6.942 -2.752 -1.298 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.494 -0.145 -1.935 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.617 -1.402 -3.150 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.437 0.492 -3.032 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.178 -1.130 -3.887 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.564 -1.489 -4.545 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.222 -2.474 -3.217 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.460 -0.053 -1.698 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.567 -1.369 -0.899 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.055 0.321 -0.671 1.00 0.00 H new ATOM 179 N ILE A 12 -3.767 -2.393 -0.649 1.00 0.00 N ATOM 180 CA ILE A 12 -2.493 -3.182 -0.651 1.00 0.00 C ATOM 181 C ILE A 12 -2.502 -4.208 0.503 1.00 0.00 C ATOM 182 O ILE A 12 -1.636 -5.057 0.580 1.00 0.00 O ATOM 183 CB ILE A 12 -1.291 -2.184 -0.521 1.00 0.00 C ATOM 184 CG1 ILE A 12 0.050 -2.945 -0.733 1.00 0.00 C ATOM 185 CG2 ILE A 12 -1.298 -1.469 0.845 1.00 0.00 C ATOM 186 CD1 ILE A 12 1.188 -1.961 -1.055 1.00 0.00 C ATOM 0 H ILE A 12 -3.714 -1.470 -0.218 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.393 -3.740 -1.582 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.395 -1.420 -1.291 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.297 -3.514 0.164 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.058 -3.663 -1.546 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.452 -0.785 0.902 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.226 -0.909 0.958 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.221 -2.208 1.643 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.117 -2.513 -1.200 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.947 -1.411 -1.965 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.308 -1.260 -0.229 1.00 0.00 H new ATOM 198 N ARG A 13 -3.489 -4.094 1.360 1.00 0.00 N ATOM 199 CA ARG A 13 -3.621 -5.025 2.526 1.00 0.00 C ATOM 200 C ARG A 13 -4.509 -6.227 2.152 1.00 0.00 C ATOM 201 O ARG A 13 -4.279 -7.327 2.618 1.00 0.00 O ATOM 202 CB ARG A 13 -4.244 -4.250 3.715 1.00 0.00 C ATOM 203 CG ARG A 13 -4.112 -5.053 5.035 1.00 0.00 C ATOM 204 CD ARG A 13 -2.682 -4.902 5.614 1.00 0.00 C ATOM 205 NE ARG A 13 -2.470 -5.966 6.646 1.00 0.00 N ATOM 206 CZ ARG A 13 -1.283 -6.210 7.147 1.00 0.00 C ATOM 207 NH1 ARG A 13 -0.238 -5.526 6.758 1.00 0.00 N ATOM 208 NH2 ARG A 13 -1.178 -7.153 8.043 1.00 0.00 N ATOM 0 H ARG A 13 -4.219 -3.385 1.300 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.638 -5.402 2.807 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.750 -3.284 3.822 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.296 -4.049 3.511 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.845 -4.698 5.760 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.329 -6.105 4.852 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.941 -4.992 4.820 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.556 -3.914 6.057 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.268 -6.514 6.967 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.341 -4.792 6.057 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.680 -5.726 7.156 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.005 -7.675 8.333 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.269 -7.368 8.453 1.00 0.00 H new ATOM 239 N LYS A 15 -5.397 -6.953 -1.278 1.00 0.00 N ATOM 240 CA LYS A 15 -4.800 -7.487 -2.543 1.00 0.00 C ATOM 241 C LYS A 15 -3.321 -7.860 -2.332 1.00 0.00 C ATOM 242 O LYS A 15 -2.688 -8.370 -3.235 1.00 0.00 O ATOM 243 CB LYS A 15 -4.916 -6.415 -3.647 1.00 0.00 C ATOM 244 CG LYS A 15 -6.395 -5.970 -3.813 1.00 0.00 C ATOM 245 CD LYS A 15 -6.475 -4.645 -4.613 1.00 0.00 C ATOM 246 CE LYS A 15 -5.992 -4.846 -6.067 1.00 0.00 C ATOM 247 NZ LYS A 15 -4.523 -4.608 -6.160 1.00 0.00 N ATOM 0 HA LYS A 15 -5.341 -8.386 -2.839 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.296 -5.555 -3.394 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.541 -6.812 -4.590 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.960 -6.747 -4.328 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.854 -5.839 -2.833 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.501 -4.278 -4.614 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.865 -3.884 -4.125 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.225 -5.858 -6.399 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.521 -4.163 -6.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.341 -3.806 -6.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.146 -4.392 -5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.056 -5.459 -6.533 1.00 0.00 H new ATOM 261 N SER A 16 -2.824 -7.591 -1.146 1.00 0.00 N ATOM 262 CA SER A 16 -1.403 -7.894 -0.783 1.00 0.00 C ATOM 263 C SER A 16 -0.404 -7.248 -1.769 1.00 0.00 C ATOM 264 O SER A 16 -0.126 -6.072 -1.654 1.00 0.00 O ATOM 265 CB SER A 16 -1.245 -9.446 -0.737 1.00 0.00 C ATOM 266 OG SER A 16 0.089 -9.666 -0.299 1.00 0.00 O ATOM 0 H SER A 16 -3.362 -7.161 -0.394 1.00 0.00 H new ATOM 0 HA SER A 16 -1.173 -7.465 0.192 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.964 -9.896 -0.053 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.417 -9.890 -1.718 1.00 0.00 H new ATOM 0 HG SER A 16 0.261 -10.629 -0.244 1.00 0.00 H new