USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 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= -0.258 X(o=0.043,f=0.043) USER MOD Set 1.2: A 9 GLN : amide:sc= 0.301 X(o=0.043,f=-0.26) USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.111 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -1.04 K(o=-1,f=-2.9) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -17:sc= 0.328 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.195 10.171 -4.367 1.00 0.00 N ATOM 2 CA GLY A 1 -1.436 11.186 -3.600 1.00 0.00 C ATOM 3 C GLY A 1 -1.397 10.829 -2.149 1.00 0.00 C ATOM 4 O GLY A 1 -1.642 9.692 -1.794 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.603 9.806 -5.141 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.462 9.388 -3.737 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.053 10.605 -4.763 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.421 11.259 -3.989 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.897 12.165 -3.727 1.00 0.00 H new ATOM 10 N GLU A 2 -1.089 11.809 -1.332 1.00 0.00 N ATOM 11 CA GLU A 2 -1.015 11.588 0.152 1.00 0.00 C ATOM 12 C GLU A 2 -2.387 11.142 0.669 1.00 0.00 C ATOM 13 O GLU A 2 -2.494 10.363 1.596 1.00 0.00 O ATOM 14 CB GLU A 2 -0.590 12.906 0.838 1.00 0.00 C ATOM 15 CG GLU A 2 0.955 13.040 0.838 1.00 0.00 C ATOM 16 CD GLU A 2 1.636 11.869 1.587 1.00 0.00 C ATOM 17 OE1 GLU A 2 1.162 11.530 2.661 1.00 0.00 O ATOM 18 OE2 GLU A 2 2.605 11.374 1.034 1.00 0.00 O ATOM 0 H GLU A 2 -0.883 12.762 -1.631 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.283 10.813 0.378 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -1.035 13.754 0.318 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.964 12.928 1.862 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.317 13.073 -0.190 1.00 0.00 H new ATOM 0 HG3 GLU A 2 1.238 13.983 1.305 1.00 0.00 H new ATOM 59 N LEU A 5 -2.925 7.686 -0.315 1.00 0.00 N ATOM 60 CA LEU A 5 -1.903 6.842 0.375 1.00 0.00 C ATOM 61 C LEU A 5 -2.542 6.154 1.593 1.00 0.00 C ATOM 62 O LEU A 5 -2.092 5.110 2.027 1.00 0.00 O ATOM 63 CB LEU A 5 -0.721 7.748 0.814 1.00 0.00 C ATOM 64 CG LEU A 5 0.550 7.381 -0.003 1.00 0.00 C ATOM 65 CD1 LEU A 5 1.578 8.524 0.112 1.00 0.00 C ATOM 66 CD2 LEU A 5 1.170 6.077 0.549 1.00 0.00 C ATOM 0 HA LEU A 5 -1.531 6.071 -0.299 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.976 8.796 0.658 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.529 7.622 1.880 1.00 0.00 H new ATOM 0 HG LEU A 5 0.277 7.235 -1.048 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.470 8.270 -0.460 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.145 9.444 -0.281 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.847 8.668 1.159 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.060 5.825 -0.027 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.443 6.218 1.595 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.445 5.267 0.469 1.00 0.00 H new ATOM 78 N GLN A 6 -3.578 6.777 2.098 1.00 0.00 N ATOM 79 CA GLN A 6 -4.316 6.237 3.280 1.00 0.00 C ATOM 80 C GLN A 6 -5.518 5.420 2.784 1.00 0.00 C ATOM 81 O GLN A 6 -5.892 4.438 3.391 1.00 0.00 O ATOM 82 CB GLN A 6 -4.793 7.418 4.152 1.00 0.00 C ATOM 83 CG GLN A 6 -5.074 6.938 5.596 1.00 0.00 C ATOM 84 CD GLN A 6 -3.757 6.545 6.284 1.00 0.00 C ATOM 85 OE1 GLN A 6 -3.529 5.396 6.609 1.00 0.00 O ATOM 86 NE2 GLN A 6 -2.868 7.471 6.520 1.00 0.00 N ATOM 0 H GLN A 6 -3.950 7.654 1.733 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.668 5.593 3.875 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.035 8.201 4.163 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.696 7.854 3.724 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.568 7.728 6.161 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.754 6.086 5.579 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.054 8.437 6.250 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.988 7.229 6.975 1.00 0.00 H new ATOM 112 N ASN A 8 -5.638 3.700 0.076 1.00 0.00 N ATOM 113 CA ASN A 8 -5.158 2.423 -0.535 1.00 0.00 C ATOM 114 C ASN A 8 -4.679 1.458 0.556 1.00 0.00 C ATOM 115 O ASN A 8 -4.413 0.308 0.278 1.00 0.00 O ATOM 116 CB ASN A 8 -4.003 2.737 -1.527 1.00 0.00 C ATOM 117 CG ASN A 8 -2.644 2.792 -0.816 1.00 0.00 C ATOM 118 OD1 ASN A 8 -2.188 3.835 -0.399 1.00 0.00 O ATOM 119 ND2 ASN A 8 -1.967 1.687 -0.658 1.00 0.00 N ATOM 0 HA ASN A 8 -5.977 1.947 -1.073 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.975 1.976 -2.306 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.195 3.690 -2.019 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.062 1.706 -0.187 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.343 0.805 -1.006 1.00 0.00 H new ATOM 126 N GLN A 9 -4.581 1.950 1.766 1.00 0.00 N ATOM 127 CA GLN A 9 -4.123 1.089 2.902 1.00 0.00 C ATOM 128 C GLN A 9 -5.095 -0.084 3.129 1.00 0.00 C ATOM 129 O GLN A 9 -4.818 -0.992 3.889 1.00 0.00 O ATOM 130 CB GLN A 9 -4.022 2.001 4.147 1.00 0.00 C ATOM 131 CG GLN A 9 -3.430 1.255 5.368 1.00 0.00 C ATOM 132 CD GLN A 9 -4.517 1.109 6.444 1.00 0.00 C ATOM 133 OE1 GLN A 9 -4.821 2.039 7.165 1.00 0.00 O ATOM 134 NE2 GLN A 9 -5.127 -0.035 6.583 1.00 0.00 N ATOM 0 H GLN A 9 -4.799 2.914 2.018 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.153 0.640 2.687 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.400 2.865 3.914 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.012 2.380 4.399 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.064 0.273 5.068 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.577 1.804 5.767 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.879 -0.821 5.983 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.852 -0.143 7.292 1.00 0.00 H new ATOM 160 N LEU A 11 -6.887 -1.539 0.222 1.00 0.00 N ATOM 161 CA LEU A 11 -6.676 -2.438 -0.952 1.00 0.00 C ATOM 162 C LEU A 11 -5.271 -3.048 -0.906 1.00 0.00 C ATOM 163 O LEU A 11 -5.019 -4.036 -1.572 1.00 0.00 O ATOM 164 CB LEU A 11 -6.903 -1.612 -2.263 1.00 0.00 C ATOM 165 CG LEU A 11 -5.698 -0.704 -2.661 1.00 0.00 C ATOM 166 CD1 LEU A 11 -4.679 -1.495 -3.527 1.00 0.00 C ATOM 167 CD2 LEU A 11 -6.233 0.489 -3.488 1.00 0.00 C ATOM 0 HA LEU A 11 -7.388 -3.263 -0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.111 -2.301 -3.082 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.788 -0.988 -2.138 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.198 -0.358 -1.756 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.846 -0.844 -3.794 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.306 -2.348 -2.961 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.169 -1.848 -4.434 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.403 1.134 -3.775 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.730 0.117 -4.384 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.944 1.057 -2.889 1.00 0.00 H new ATOM 179 N ILE A 12 -4.398 -2.451 -0.123 1.00 0.00 N ATOM 180 CA ILE A 12 -3.010 -2.987 -0.021 1.00 0.00 C ATOM 181 C ILE A 12 -3.055 -4.268 0.820 1.00 0.00 C ATOM 182 O ILE A 12 -2.174 -5.093 0.698 1.00 0.00 O ATOM 183 CB ILE A 12 -2.084 -1.907 0.640 1.00 0.00 C ATOM 184 CG1 ILE A 12 -0.619 -2.170 0.185 1.00 0.00 C ATOM 185 CG2 ILE A 12 -2.166 -1.946 2.189 1.00 0.00 C ATOM 186 CD1 ILE A 12 0.280 -0.973 0.545 1.00 0.00 C ATOM 0 H ILE A 12 -4.589 -1.624 0.442 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.606 -3.219 -1.006 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.418 -0.919 0.322 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.240 -3.074 0.663 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.591 -2.343 -0.891 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.510 -1.183 2.607 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.192 -1.755 2.504 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.854 -2.928 2.545 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.301 -1.174 0.220 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.090 -0.077 0.046 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.267 -0.819 1.624 1.00 0.00 H new ATOM 198 N ARG A 13 -4.074 -4.390 1.648 1.00 0.00 N ATOM 199 CA ARG A 13 -4.208 -5.612 2.507 1.00 0.00 C ATOM 200 C ARG A 13 -4.249 -6.832 1.574 1.00 0.00 C ATOM 201 O ARG A 13 -3.512 -7.782 1.748 1.00 0.00 O ATOM 202 CB ARG A 13 -5.516 -5.508 3.324 1.00 0.00 C ATOM 203 CG ARG A 13 -5.615 -6.662 4.359 1.00 0.00 C ATOM 204 CD ARG A 13 -6.210 -7.945 3.713 1.00 0.00 C ATOM 205 NE ARG A 13 -5.118 -8.965 3.591 1.00 0.00 N ATOM 206 CZ ARG A 13 -5.233 -10.013 2.811 1.00 0.00 C ATOM 207 NH1 ARG A 13 -6.321 -10.206 2.111 1.00 0.00 N ATOM 208 NH2 ARG A 13 -4.234 -10.849 2.758 1.00 0.00 N ATOM 0 H ARG A 13 -4.814 -3.697 1.763 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.373 -5.706 3.201 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.553 -4.548 3.839 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.373 -5.542 2.652 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.626 -6.879 4.762 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.239 -6.350 5.197 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.025 -8.334 4.323 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.627 -7.717 2.732 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.261 -8.840 4.130 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.090 -9.538 2.169 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.401 -11.024 1.507 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.396 -10.678 3.313 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.291 -11.674 2.161 1.00 0.00 H new ATOM 239 N LYS A 15 -3.377 -6.965 -1.510 1.00 0.00 N ATOM 240 CA LYS A 15 -2.072 -7.016 -2.240 1.00 0.00 C ATOM 241 C LYS A 15 -0.940 -7.473 -1.299 1.00 0.00 C ATOM 242 O LYS A 15 0.140 -7.811 -1.745 1.00 0.00 O ATOM 243 CB LYS A 15 -1.775 -5.606 -2.795 1.00 0.00 C ATOM 244 CG LYS A 15 -1.083 -5.716 -4.174 1.00 0.00 C ATOM 245 CD LYS A 15 -0.405 -4.371 -4.528 1.00 0.00 C ATOM 246 CE LYS A 15 1.028 -4.351 -3.968 1.00 0.00 C ATOM 247 NZ LYS A 15 1.575 -2.968 -4.028 1.00 0.00 N ATOM 0 HA LYS A 15 -2.132 -7.735 -3.057 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.702 -5.040 -2.888 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.136 -5.060 -2.101 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.341 -6.514 -4.156 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.815 -5.978 -4.939 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.385 -4.236 -5.609 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.980 -3.543 -4.114 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.031 -4.708 -2.938 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.662 -5.027 -4.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.543 -2.961 -3.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.588 -2.642 -5.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.977 -2.333 -3.462 1.00 0.00 H new ATOM 261 N SER A 16 -1.248 -7.458 -0.024 1.00 0.00 N ATOM 262 CA SER A 16 -0.305 -7.859 1.063 1.00 0.00 C ATOM 263 C SER A 16 1.056 -7.138 0.971 1.00 0.00 C ATOM 264 O SER A 16 1.180 -6.029 1.455 1.00 0.00 O ATOM 265 CB SER A 16 -0.127 -9.404 0.991 1.00 0.00 C ATOM 266 OG SER A 16 -1.453 -9.910 1.088 1.00 0.00 O ATOM 0 H SER A 16 -2.163 -7.168 0.321 1.00 0.00 H new ATOM 0 HA SER A 16 -0.726 -7.563 2.024 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.348 -9.708 0.058 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.500 -9.771 1.803 1.00 0.00 H new ATOM 0 HG SER A 16 -2.044 -9.213 1.442 1.00 0.00 H new