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 Single : A 1 GLY N :NH3+ -128:sc= 0.14 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= -0.144 X(o=-0.14,f=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -167:sc= -0.335 (180deg=-0.568) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.213 10.953 -3.062 1.00 0.00 N ATOM 2 CA GLY A 1 -0.327 11.972 -1.995 1.00 0.00 C ATOM 3 C GLY A 1 -0.481 11.316 -0.661 1.00 0.00 C ATOM 4 O GLY A 1 -0.445 10.105 -0.563 1.00 0.00 O ATOM 0 H1 GLY A 1 0.631 11.147 -3.639 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.130 10.009 -2.633 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.060 10.986 -3.665 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.559 12.608 -1.995 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.183 12.618 -2.190 1.00 0.00 H new ATOM 10 N GLU A 2 -0.645 12.124 0.356 1.00 0.00 N ATOM 11 CA GLU A 2 -0.813 11.585 1.745 1.00 0.00 C ATOM 12 C GLU A 2 -2.305 11.469 2.095 1.00 0.00 C ATOM 13 O GLU A 2 -2.676 10.892 3.099 1.00 0.00 O ATOM 14 CB GLU A 2 -0.094 12.538 2.753 1.00 0.00 C ATOM 15 CG GLU A 2 -0.415 14.046 2.508 1.00 0.00 C ATOM 16 CD GLU A 2 -1.919 14.347 2.691 1.00 0.00 C ATOM 17 OE1 GLU A 2 -2.412 14.072 3.773 1.00 0.00 O ATOM 18 OE2 GLU A 2 -2.497 14.838 1.735 1.00 0.00 O ATOM 0 H GLU A 2 -0.670 13.141 0.285 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.370 10.591 1.805 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.387 12.271 3.768 1.00 0.00 H new ATOM 0 HB3 GLU A 2 0.983 12.386 2.682 1.00 0.00 H new ATOM 0 HG2 GLU A 2 0.165 14.658 3.198 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.108 14.324 1.500 1.00 0.00 H new ATOM 59 N LEU A 5 -3.586 7.952 0.888 1.00 0.00 N ATOM 60 CA LEU A 5 -2.641 6.907 1.394 1.00 0.00 C ATOM 61 C LEU A 5 -3.405 5.847 2.204 1.00 0.00 C ATOM 62 O LEU A 5 -3.031 4.689 2.205 1.00 0.00 O ATOM 63 CB LEU A 5 -1.536 7.629 2.256 1.00 0.00 C ATOM 64 CG LEU A 5 -1.885 7.791 3.781 1.00 0.00 C ATOM 65 CD1 LEU A 5 -1.705 6.444 4.551 1.00 0.00 C ATOM 66 CD2 LEU A 5 -0.934 8.844 4.413 1.00 0.00 C ATOM 0 HA LEU A 5 -2.161 6.383 0.568 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.605 7.069 2.169 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.354 8.617 1.833 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.926 8.106 3.857 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.954 6.590 5.602 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.365 5.689 4.123 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.670 6.112 4.466 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.171 8.960 5.470 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.099 8.511 4.307 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.061 9.800 3.905 1.00 0.00 H new ATOM 78 N GLN A 6 -4.451 6.284 2.863 1.00 0.00 N ATOM 79 CA GLN A 6 -5.278 5.346 3.688 1.00 0.00 C ATOM 80 C GLN A 6 -6.077 4.427 2.752 1.00 0.00 C ATOM 81 O GLN A 6 -6.126 3.228 2.941 1.00 0.00 O ATOM 82 CB GLN A 6 -6.245 6.171 4.583 1.00 0.00 C ATOM 83 CG GLN A 6 -5.922 5.928 6.069 1.00 0.00 C ATOM 84 CD GLN A 6 -6.961 6.647 6.945 1.00 0.00 C ATOM 85 OE1 GLN A 6 -6.926 7.850 7.112 1.00 0.00 O ATOM 86 NE2 GLN A 6 -7.902 5.946 7.518 1.00 0.00 N ATOM 0 H GLN A 6 -4.769 7.253 2.865 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.635 4.738 4.324 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -6.153 7.232 4.351 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -7.277 5.888 4.375 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.928 4.859 6.283 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.921 6.294 6.299 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.939 4.936 7.383 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.600 6.409 8.100 1.00 0.00 H new ATOM 112 N ASN A 8 -5.380 3.644 -0.191 1.00 0.00 N ATOM 113 CA ASN A 8 -4.410 2.765 -0.906 1.00 0.00 C ATOM 114 C ASN A 8 -3.866 1.681 0.021 1.00 0.00 C ATOM 115 O ASN A 8 -3.611 0.579 -0.419 1.00 0.00 O ATOM 116 CB ASN A 8 -3.238 3.619 -1.435 1.00 0.00 C ATOM 117 CG ASN A 8 -3.011 3.282 -2.912 1.00 0.00 C ATOM 118 OD1 ASN A 8 -3.737 3.720 -3.782 1.00 0.00 O ATOM 119 ND2 ASN A 8 -2.017 2.502 -3.235 1.00 0.00 N ATOM 0 HA ASN A 8 -4.928 2.283 -1.735 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.461 4.680 -1.320 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.335 3.419 -0.859 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.853 2.263 -4.213 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.404 2.131 -2.510 1.00 0.00 H new ATOM 126 N GLN A 9 -3.707 2.028 1.274 1.00 0.00 N ATOM 127 CA GLN A 9 -3.176 1.053 2.275 1.00 0.00 C ATOM 128 C GLN A 9 -4.119 -0.142 2.411 1.00 0.00 C ATOM 129 O GLN A 9 -3.690 -1.277 2.341 1.00 0.00 O ATOM 130 CB GLN A 9 -3.022 1.782 3.636 1.00 0.00 C ATOM 131 CG GLN A 9 -2.651 0.769 4.744 1.00 0.00 C ATOM 132 CD GLN A 9 -2.640 1.477 6.102 1.00 0.00 C ATOM 133 OE1 GLN A 9 -3.673 1.755 6.681 1.00 0.00 O ATOM 134 NE2 GLN A 9 -1.492 1.782 6.645 1.00 0.00 N ATOM 0 H GLN A 9 -3.924 2.952 1.649 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.208 0.676 1.946 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.251 2.549 3.561 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.952 2.289 3.893 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.368 -0.052 4.756 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.672 0.334 4.541 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -0.623 1.551 6.164 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.465 2.251 7.550 1.00 0.00 H new ATOM 160 N LEU A 11 -6.254 -1.121 0.342 1.00 0.00 N ATOM 161 CA LEU A 11 -6.368 -1.864 -0.947 1.00 0.00 C ATOM 162 C LEU A 11 -5.162 -2.815 -1.029 1.00 0.00 C ATOM 163 O LEU A 11 -5.302 -3.957 -1.420 1.00 0.00 O ATOM 164 CB LEU A 11 -6.417 -0.784 -2.106 1.00 0.00 C ATOM 165 CG LEU A 11 -5.327 -0.970 -3.201 1.00 0.00 C ATOM 166 CD1 LEU A 11 -5.676 -2.157 -4.134 1.00 0.00 C ATOM 167 CD2 LEU A 11 -5.212 0.315 -4.059 1.00 0.00 C ATOM 0 HA LEU A 11 -7.268 -2.473 -1.033 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.399 -0.819 -2.578 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.309 0.208 -1.667 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.381 -1.173 -2.699 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.899 -2.266 -4.890 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.743 -3.073 -3.548 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.632 -1.968 -4.621 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.447 0.175 -4.823 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.170 0.520 -4.538 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.939 1.155 -3.421 1.00 0.00 H new ATOM 179 N ILE A 12 -4.017 -2.304 -0.645 1.00 0.00 N ATOM 180 CA ILE A 12 -2.754 -3.107 -0.669 1.00 0.00 C ATOM 181 C ILE A 12 -2.841 -4.210 0.401 1.00 0.00 C ATOM 182 O ILE A 12 -2.224 -5.248 0.265 1.00 0.00 O ATOM 183 CB ILE A 12 -1.548 -2.106 -0.416 1.00 0.00 C ATOM 184 CG1 ILE A 12 -0.764 -1.881 -1.745 1.00 0.00 C ATOM 185 CG2 ILE A 12 -0.551 -2.623 0.644 1.00 0.00 C ATOM 186 CD1 ILE A 12 -1.432 -0.781 -2.585 1.00 0.00 C ATOM 0 H ILE A 12 -3.903 -1.347 -0.310 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.599 -3.603 -1.627 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.987 -1.179 -0.049 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.266 -1.602 -1.524 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.728 -2.810 -2.314 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.251 -1.897 0.774 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.069 -2.765 1.592 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.130 -3.573 0.315 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.871 -0.638 -3.509 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -2.454 -1.075 -2.823 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.445 0.151 -2.020 1.00 0.00 H new ATOM 198 N ARG A 13 -3.606 -3.941 1.427 1.00 0.00 N ATOM 199 CA ARG A 13 -3.790 -4.911 2.549 1.00 0.00 C ATOM 200 C ARG A 13 -4.527 -6.170 2.069 1.00 0.00 C ATOM 201 O ARG A 13 -4.208 -7.268 2.480 1.00 0.00 O ATOM 202 CB ARG A 13 -4.590 -4.202 3.657 1.00 0.00 C ATOM 203 CG ARG A 13 -4.786 -5.120 4.878 1.00 0.00 C ATOM 204 CD ARG A 13 -5.479 -4.314 5.983 1.00 0.00 C ATOM 205 NE ARG A 13 -6.090 -5.273 6.954 1.00 0.00 N ATOM 206 CZ ARG A 13 -6.877 -4.854 7.917 1.00 0.00 C ATOM 207 NH1 ARG A 13 -7.145 -3.581 8.043 1.00 0.00 N ATOM 208 NH2 ARG A 13 -7.377 -5.743 8.732 1.00 0.00 N ATOM 0 H ARG A 13 -4.123 -3.069 1.537 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.820 -5.232 2.929 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.069 -3.294 3.961 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.562 -3.897 3.269 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.388 -5.988 4.607 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.825 -5.495 5.228 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.761 -3.668 6.489 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.245 -3.666 5.556 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.892 -6.270 6.866 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.742 -2.908 7.391 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.757 -3.261 8.793 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.152 -6.730 8.610 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.992 -5.450 9.491 1.00 0.00 H new ATOM 239 N LYS A 15 -5.214 -7.157 -1.491 1.00 0.00 N ATOM 240 CA LYS A 15 -4.477 -7.798 -2.628 1.00 0.00 C ATOM 241 C LYS A 15 -2.994 -8.071 -2.310 1.00 0.00 C ATOM 242 O LYS A 15 -2.304 -8.660 -3.119 1.00 0.00 O ATOM 243 CB LYS A 15 -4.583 -6.878 -3.866 1.00 0.00 C ATOM 244 CG LYS A 15 -3.892 -5.510 -3.609 1.00 0.00 C ATOM 245 CD LYS A 15 -2.532 -5.441 -4.333 1.00 0.00 C ATOM 246 CE LYS A 15 -2.174 -3.970 -4.603 1.00 0.00 C ATOM 247 NZ LYS A 15 -0.694 -3.808 -4.642 1.00 0.00 N ATOM 0 HA LYS A 15 -4.938 -8.768 -2.816 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.123 -7.365 -4.725 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.632 -6.718 -4.115 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.535 -4.701 -3.956 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.747 -5.366 -2.538 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.759 -5.910 -3.724 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.578 -5.994 -5.271 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.609 -3.649 -5.549 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.598 -3.335 -3.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.454 -2.797 -4.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.270 -4.296 -3.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.323 -4.218 -5.523 1.00 0.00 H new ATOM 261 N SER A 16 -2.564 -7.636 -1.148 1.00 0.00 N ATOM 262 CA SER A 16 -1.144 -7.828 -0.703 1.00 0.00 C ATOM 263 C SER A 16 -0.158 -7.238 -1.734 1.00 0.00 C ATOM 264 O SER A 16 0.109 -6.052 -1.703 1.00 0.00 O ATOM 265 CB SER A 16 -0.912 -9.355 -0.486 1.00 0.00 C ATOM 266 OG SER A 16 0.425 -9.446 -0.012 1.00 0.00 O ATOM 0 H SER A 16 -3.151 -7.145 -0.474 1.00 0.00 H new ATOM 0 HA SER A 16 -0.964 -7.297 0.232 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.618 -9.766 0.236 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.044 -9.913 -1.413 1.00 0.00 H new ATOM 0 HG SER A 16 0.651 -10.385 0.152 1.00 0.00 H new