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+ 164:sc= -0.0309 (180deg=-0.48) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 9 GLN :FLIP amide:sc= 0 F(o=-0.93,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.157 10.385 -5.789 1.00 0.00 N ATOM 2 CA GLY A 1 -1.425 10.318 -5.030 1.00 0.00 C ATOM 3 C GLY A 1 -1.173 9.816 -3.648 1.00 0.00 C ATOM 4 O GLY A 1 -2.012 9.139 -3.084 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.364 10.469 -6.805 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.391 11.212 -5.478 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.395 9.520 -5.619 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.884 11.306 -4.988 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.129 9.661 -5.541 1.00 0.00 H new ATOM 10 N GLU A 2 -0.023 10.161 -3.128 1.00 0.00 N ATOM 11 CA GLU A 2 0.373 9.734 -1.749 1.00 0.00 C ATOM 12 C GLU A 2 -0.586 10.303 -0.685 1.00 0.00 C ATOM 13 O GLU A 2 -0.629 9.836 0.435 1.00 0.00 O ATOM 14 CB GLU A 2 1.835 10.209 -1.504 1.00 0.00 C ATOM 15 CG GLU A 2 2.012 11.722 -1.835 1.00 0.00 C ATOM 16 CD GLU A 2 2.082 12.554 -0.540 1.00 0.00 C ATOM 17 OE1 GLU A 2 1.155 12.435 0.248 1.00 0.00 O ATOM 18 OE2 GLU A 2 3.059 13.273 -0.407 1.00 0.00 O ATOM 0 H GLU A 2 0.672 10.731 -3.609 1.00 0.00 H new ATOM 0 HA GLU A 2 0.314 8.649 -1.666 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.106 10.030 -0.464 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.517 9.620 -2.117 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.921 11.869 -2.418 1.00 0.00 H new ATOM 0 HG3 GLU A 2 1.180 12.065 -2.450 1.00 0.00 H new ATOM 59 N LEU A 5 -2.955 7.742 -0.192 1.00 0.00 N ATOM 60 CA LEU A 5 -2.337 6.421 0.169 1.00 0.00 C ATOM 61 C LEU A 5 -3.082 5.828 1.376 1.00 0.00 C ATOM 62 O LEU A 5 -3.084 4.629 1.579 1.00 0.00 O ATOM 63 CB LEU A 5 -0.806 6.649 0.473 1.00 0.00 C ATOM 64 CG LEU A 5 -0.462 7.074 1.944 1.00 0.00 C ATOM 65 CD1 LEU A 5 -0.525 5.860 2.916 1.00 0.00 C ATOM 66 CD2 LEU A 5 0.993 7.617 1.973 1.00 0.00 C ATOM 0 HA LEU A 5 -2.420 5.710 -0.653 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.268 5.729 0.245 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.430 7.415 -0.205 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.187 7.825 2.259 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.281 6.190 3.926 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.529 5.437 2.905 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.192 5.102 2.599 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.249 7.917 2.989 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.679 6.838 1.641 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.073 8.478 1.309 1.00 0.00 H new ATOM 78 N GLN A 6 -3.691 6.707 2.137 1.00 0.00 N ATOM 79 CA GLN A 6 -4.467 6.292 3.348 1.00 0.00 C ATOM 80 C GLN A 6 -5.715 5.519 2.886 1.00 0.00 C ATOM 81 O GLN A 6 -6.125 4.554 3.501 1.00 0.00 O ATOM 82 CB GLN A 6 -4.864 7.561 4.122 1.00 0.00 C ATOM 83 CG GLN A 6 -5.373 7.192 5.528 1.00 0.00 C ATOM 84 CD GLN A 6 -5.547 8.480 6.341 1.00 0.00 C ATOM 85 OE1 GLN A 6 -4.679 8.879 7.090 1.00 0.00 O ATOM 86 NE2 GLN A 6 -6.655 9.161 6.222 1.00 0.00 N ATOM 0 H GLN A 6 -3.682 7.712 1.966 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.876 5.648 3.999 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.007 8.230 4.202 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.639 8.100 3.577 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.321 6.658 5.459 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.667 6.525 6.023 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.390 8.834 5.595 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.785 10.020 6.756 1.00 0.00 H new ATOM 112 N ASN A 8 -5.855 3.988 0.098 1.00 0.00 N ATOM 113 CA ASN A 8 -5.319 2.770 -0.585 1.00 0.00 C ATOM 114 C ASN A 8 -4.603 1.819 0.396 1.00 0.00 C ATOM 115 O ASN A 8 -4.191 0.742 0.010 1.00 0.00 O ATOM 116 CB ASN A 8 -4.344 3.234 -1.686 1.00 0.00 C ATOM 117 CG ASN A 8 -4.232 2.151 -2.767 1.00 0.00 C ATOM 118 OD1 ASN A 8 -3.369 1.297 -2.726 1.00 0.00 O ATOM 119 ND2 ASN A 8 -5.089 2.158 -3.752 1.00 0.00 N ATOM 0 HA ASN A 8 -6.150 2.208 -1.011 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.695 4.167 -2.127 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.363 3.435 -1.256 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.032 1.448 -4.483 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.815 2.873 -3.791 1.00 0.00 H new ATOM 126 N GLN A 9 -4.469 2.231 1.632 1.00 0.00 N ATOM 127 CA GLN A 9 -3.784 1.368 2.649 1.00 0.00 C ATOM 128 C GLN A 9 -4.609 0.113 2.978 1.00 0.00 C ATOM 129 O GLN A 9 -4.123 -0.772 3.655 1.00 0.00 O ATOM 130 CB GLN A 9 -3.543 2.209 3.932 1.00 0.00 C ATOM 131 CG GLN A 9 -2.028 2.447 4.117 1.00 0.00 C ATOM 132 CD GLN A 9 -1.786 3.120 5.473 1.00 0.00 C ATOM 133 OE1 GLN A 9 -2.056 4.390 5.605 1.00 0.00 O flip ATOM 134 NE2 GLN A 9 -1.350 2.499 6.422 1.00 0.00 N flip ATOM 0 H GLN A 9 -4.804 3.128 1.983 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.834 1.027 2.239 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.065 3.163 3.857 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.949 1.691 4.801 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.490 1.500 4.066 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.645 3.075 3.312 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.136 1.506 6.327 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.198 2.971 7.314 1.00 0.00 H new ATOM 160 N LEU A 11 -6.313 -1.434 0.394 1.00 0.00 N ATOM 161 CA LEU A 11 -6.128 -2.216 -0.861 1.00 0.00 C ATOM 162 C LEU A 11 -4.917 -3.140 -0.741 1.00 0.00 C ATOM 163 O LEU A 11 -4.946 -4.239 -1.261 1.00 0.00 O ATOM 164 CB LEU A 11 -5.931 -1.235 -2.028 1.00 0.00 C ATOM 165 CG LEU A 11 -7.271 -0.583 -2.487 1.00 0.00 C ATOM 166 CD1 LEU A 11 -8.041 -1.556 -3.409 1.00 0.00 C ATOM 167 CD2 LEU A 11 -8.183 -0.145 -1.309 1.00 0.00 C ATOM 0 HA LEU A 11 -7.009 -2.833 -1.040 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.233 -0.453 -1.728 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.479 -1.761 -2.869 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.003 0.324 -3.028 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.976 -1.094 -3.726 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.434 -1.784 -4.285 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.257 -2.477 -2.867 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.097 0.300 -1.702 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.435 -1.014 -0.701 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.658 0.587 -0.695 1.00 0.00 H new ATOM 179 N ILE A 12 -3.900 -2.666 -0.060 1.00 0.00 N ATOM 180 CA ILE A 12 -2.666 -3.494 0.113 1.00 0.00 C ATOM 181 C ILE A 12 -2.937 -4.751 0.956 1.00 0.00 C ATOM 182 O ILE A 12 -2.235 -5.730 0.811 1.00 0.00 O ATOM 183 CB ILE A 12 -1.565 -2.611 0.780 1.00 0.00 C ATOM 184 CG1 ILE A 12 -0.165 -3.272 0.606 1.00 0.00 C ATOM 185 CG2 ILE A 12 -1.858 -2.402 2.289 1.00 0.00 C ATOM 186 CD1 ILE A 12 0.319 -3.131 -0.850 1.00 0.00 C ATOM 0 H ILE A 12 -3.872 -1.747 0.381 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.330 -3.837 -0.865 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.570 -1.639 0.287 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.552 -2.804 1.281 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.217 -4.326 0.878 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.076 -1.784 2.729 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.822 -1.907 2.407 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.883 -3.369 2.792 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.298 -3.598 -0.955 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.390 -3.621 -1.518 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.391 -2.075 -1.109 1.00 0.00 H new ATOM 198 N ARG A 13 -3.935 -4.699 1.808 1.00 0.00 N ATOM 199 CA ARG A 13 -4.278 -5.883 2.667 1.00 0.00 C ATOM 200 C ARG A 13 -4.612 -7.063 1.739 1.00 0.00 C ATOM 201 O ARG A 13 -4.403 -8.217 2.063 1.00 0.00 O ATOM 202 CB ARG A 13 -5.505 -5.535 3.544 1.00 0.00 C ATOM 203 CG ARG A 13 -5.867 -6.700 4.507 1.00 0.00 C ATOM 204 CD ARG A 13 -4.791 -6.868 5.604 1.00 0.00 C ATOM 205 NE ARG A 13 -4.135 -8.204 5.431 1.00 0.00 N ATOM 206 CZ ARG A 13 -4.771 -9.320 5.701 1.00 0.00 C ATOM 207 NH1 ARG A 13 -6.005 -9.300 6.135 1.00 0.00 N ATOM 208 NH2 ARG A 13 -4.133 -10.444 5.522 1.00 0.00 N ATOM 0 H ARG A 13 -4.531 -3.883 1.947 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.443 -6.145 3.317 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.296 -4.635 4.123 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.359 -5.312 2.904 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.835 -6.507 4.969 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.963 -7.627 3.942 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.051 -6.071 5.533 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.244 -6.794 6.593 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.173 -8.247 5.096 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.485 -8.410 6.267 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.487 -10.175 6.341 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.171 -10.436 5.182 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.596 -11.331 5.722 1.00 0.00 H new ATOM 239 N LYS A 15 -3.631 -6.775 -1.667 1.00 0.00 N ATOM 240 CA LYS A 15 -2.459 -6.812 -2.599 1.00 0.00 C ATOM 241 C LYS A 15 -1.176 -6.875 -1.747 1.00 0.00 C ATOM 242 O LYS A 15 -0.195 -6.210 -2.020 1.00 0.00 O ATOM 243 CB LYS A 15 -2.483 -5.534 -3.479 1.00 0.00 C ATOM 244 CG LYS A 15 -3.827 -5.444 -4.238 1.00 0.00 C ATOM 245 CD LYS A 15 -3.829 -4.191 -5.146 1.00 0.00 C ATOM 246 CE LYS A 15 -5.008 -4.281 -6.132 1.00 0.00 C ATOM 247 NZ LYS A 15 -4.984 -3.113 -7.056 1.00 0.00 N ATOM 0 HA LYS A 15 -2.496 -7.682 -3.254 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.347 -4.650 -2.856 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.655 -5.554 -4.188 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.977 -6.341 -4.839 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.654 -5.393 -3.529 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.914 -3.289 -4.540 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.888 -4.121 -5.691 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.947 -5.208 -6.702 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.950 -4.304 -5.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.782 -3.179 -7.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.062 -2.234 -6.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.091 -3.110 -7.588 1.00 0.00 H new ATOM 261 N SER A 16 -1.242 -7.697 -0.725 1.00 0.00 N ATOM 262 CA SER A 16 -0.083 -7.873 0.203 1.00 0.00 C ATOM 263 C SER A 16 0.876 -8.935 -0.347 1.00 0.00 C ATOM 264 O SER A 16 0.591 -10.116 -0.322 1.00 0.00 O ATOM 265 CB SER A 16 -0.617 -8.300 1.590 1.00 0.00 C ATOM 266 OG SER A 16 0.427 -7.938 2.483 1.00 0.00 O ATOM 0 H SER A 16 -2.061 -8.259 -0.494 1.00 0.00 H new ATOM 0 HA SER A 16 0.463 -6.934 0.294 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.548 -7.788 1.835 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.822 -9.370 1.627 1.00 0.00 H new ATOM 0 HG SER A 16 0.171 -8.174 3.399 1.00 0.00 H new