USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 146 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 6 GLN : amide:sc= 1.12 K(o=2,f=-0.12) USER MOD Set 1.2: A 14 GLN : amide:sc= 0.849 K(o=2,f=-1.7!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.371 (180deg=-0.371) USER MOD Single : A 3 THR OG1 : rot -92:sc= 1.21 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0.594 K(o=0.59,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.408 22.128 18.661 1.00 0.00 N ATOM 2 CA GLY A 1 19.936 21.932 17.326 1.00 0.00 C ATOM 3 C GLY A 1 19.024 21.197 16.354 1.00 0.00 C ATOM 4 O GLY A 1 17.853 20.953 16.641 1.00 0.00 O ATOM 0 H3 GLY A 1 20.107 22.637 19.239 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.175 22.908 16.903 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.873 21.380 17.404 1.00 0.00 H new ATOM 8 N LEU A 2 19.556 20.904 15.166 1.00 0.00 N ATOM 9 CA LEU A 2 18.820 20.506 13.983 1.00 0.00 C ATOM 10 C LEU A 2 18.680 18.996 13.855 1.00 0.00 C ATOM 11 O LEU A 2 18.935 18.412 12.804 1.00 0.00 O ATOM 12 CB LEU A 2 19.440 21.226 12.789 1.00 0.00 C ATOM 13 CG LEU A 2 18.452 21.797 11.776 1.00 0.00 C ATOM 14 CD1 LEU A 2 19.228 22.622 10.754 1.00 0.00 C ATOM 15 CD2 LEU A 2 17.651 20.736 11.027 1.00 0.00 C ATOM 0 H LEU A 2 20.562 20.942 15.004 1.00 0.00 H new ATOM 0 HA LEU A 2 17.777 20.818 14.047 1.00 0.00 H new ATOM 0 HB2 LEU A 2 20.062 22.040 13.162 1.00 0.00 H new ATOM 0 HB3 LEU A 2 20.101 20.531 12.272 1.00 0.00 H new ATOM 0 HG LEU A 2 17.737 22.396 12.339 1.00 0.00 H new ATOM 0 HD11 LEU A 2 18.536 23.038 10.022 1.00 0.00 H new ATOM 0 HD12 LEU A 2 19.750 23.433 11.262 1.00 0.00 H new ATOM 0 HD13 LEU A 2 19.953 21.985 10.247 1.00 0.00 H new ATOM 0 HD21 LEU A 2 16.971 21.221 10.326 1.00 0.00 H new ATOM 0 HD22 LEU A 2 18.332 20.084 10.480 1.00 0.00 H new ATOM 0 HD23 LEU A 2 17.076 20.144 11.739 1.00 0.00 H new ATOM 27 N THR A 3 18.227 18.348 14.930 1.00 0.00 N ATOM 28 CA THR A 3 17.909 16.944 15.101 1.00 0.00 C ATOM 29 C THR A 3 16.539 16.794 15.745 1.00 0.00 C ATOM 30 O THR A 3 15.821 17.765 15.977 1.00 0.00 O ATOM 31 CB THR A 3 18.945 16.252 15.982 1.00 0.00 C ATOM 32 OG1 THR A 3 18.816 16.656 17.327 1.00 0.00 O ATOM 33 CG2 THR A 3 20.387 16.511 15.556 1.00 0.00 C ATOM 0 H THR A 3 18.058 18.861 15.795 1.00 0.00 H new ATOM 0 HA THR A 3 17.912 16.479 14.115 1.00 0.00 H new ATOM 0 HB THR A 3 18.741 15.187 15.868 1.00 0.00 H new ATOM 0 HG1 THR A 3 19.397 17.427 17.494 1.00 0.00 H new ATOM 0 HG21 THR A 3 21.065 15.987 16.229 1.00 0.00 H new ATOM 0 HG22 THR A 3 20.536 16.151 14.538 1.00 0.00 H new ATOM 0 HG23 THR A 3 20.592 17.581 15.596 1.00 0.00 H new ATOM 41 N GLN A 4 16.123 15.548 15.976 1.00 0.00 N ATOM 42 CA GLN A 4 14.909 15.160 16.665 1.00 0.00 C ATOM 43 C GLN A 4 15.168 14.240 17.851 1.00 0.00 C ATOM 44 O GLN A 4 14.347 13.398 18.207 1.00 0.00 O ATOM 45 CB GLN A 4 13.874 14.653 15.665 1.00 0.00 C ATOM 46 CG GLN A 4 13.488 15.633 14.561 1.00 0.00 C ATOM 47 CD GLN A 4 12.296 15.094 13.783 1.00 0.00 C ATOM 48 OE1 GLN A 4 11.224 14.916 14.357 1.00 0.00 O ATOM 49 NE2 GLN A 4 12.386 14.800 12.484 1.00 0.00 N ATOM 0 H GLN A 4 16.663 14.740 15.665 1.00 0.00 H new ATOM 0 HA GLN A 4 14.473 16.044 17.131 1.00 0.00 H new ATOM 0 HB2 GLN A 4 14.258 13.744 15.201 1.00 0.00 H new ATOM 0 HB3 GLN A 4 12.973 14.376 16.211 1.00 0.00 H new ATOM 0 HG2 GLN A 4 13.243 16.603 14.993 1.00 0.00 H new ATOM 0 HG3 GLN A 4 14.332 15.788 13.889 1.00 0.00 H new ATOM 0 HE21 GLN A 4 13.267 14.941 11.989 1.00 0.00 H new ATOM 0 HE22 GLN A 4 11.574 14.435 11.986 1.00 0.00 H new ATOM 58 N ILE A 5 16.299 14.401 18.541 1.00 0.00 N ATOM 59 CA ILE A 5 16.702 13.708 19.749 1.00 0.00 C ATOM 60 C ILE A 5 16.932 14.680 20.897 1.00 0.00 C ATOM 61 O ILE A 5 17.701 15.631 20.775 1.00 0.00 O ATOM 62 CB ILE A 5 17.925 12.844 19.454 1.00 0.00 C ATOM 63 CG1 ILE A 5 18.548 12.188 20.683 1.00 0.00 C ATOM 64 CG2 ILE A 5 18.975 13.637 18.682 1.00 0.00 C ATOM 65 CD1 ILE A 5 17.646 11.292 21.526 1.00 0.00 C ATOM 0 H ILE A 5 17.005 15.072 18.240 1.00 0.00 H new ATOM 0 HA ILE A 5 15.896 13.050 20.074 1.00 0.00 H new ATOM 0 HB ILE A 5 17.556 12.024 18.838 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.401 11.595 20.354 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.938 12.977 21.326 1.00 0.00 H new ATOM 0 HG21 ILE A 5 19.838 13.001 18.483 1.00 0.00 H new ATOM 0 HG22 ILE A 5 18.551 13.979 17.738 1.00 0.00 H new ATOM 0 HG23 ILE A 5 19.288 14.498 19.273 1.00 0.00 H new ATOM 0 HD11 ILE A 5 18.214 10.891 22.366 1.00 0.00 H new ATOM 0 HD12 ILE A 5 16.804 11.873 21.902 1.00 0.00 H new ATOM 0 HD13 ILE A 5 17.275 10.470 20.914 1.00 0.00 H new ATOM 77 N GLN A 6 16.205 14.529 22.006 1.00 0.00 N ATOM 78 CA GLN A 6 16.122 15.438 23.132 1.00 0.00 C ATOM 79 C GLN A 6 17.483 15.672 23.773 1.00 0.00 C ATOM 80 O GLN A 6 18.070 14.779 24.377 1.00 0.00 O ATOM 81 CB GLN A 6 15.066 14.954 24.121 1.00 0.00 C ATOM 82 CG GLN A 6 13.644 15.149 23.604 1.00 0.00 C ATOM 83 CD GLN A 6 12.637 14.892 24.716 1.00 0.00 C ATOM 84 OE1 GLN A 6 12.506 13.794 25.254 1.00 0.00 O ATOM 85 NE2 GLN A 6 11.840 15.868 25.156 1.00 0.00 N ATOM 0 H GLN A 6 15.619 13.705 22.142 1.00 0.00 H new ATOM 0 HA GLN A 6 15.802 16.415 22.771 1.00 0.00 H new ATOM 0 HB2 GLN A 6 15.230 13.897 24.333 1.00 0.00 H new ATOM 0 HB3 GLN A 6 15.183 15.490 25.063 1.00 0.00 H new ATOM 0 HG2 GLN A 6 13.524 16.163 23.223 1.00 0.00 H new ATOM 0 HG3 GLN A 6 13.457 14.472 22.771 1.00 0.00 H new ATOM 0 HE21 GLN A 6 11.903 16.801 24.748 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.168 15.681 25.900 1.00 0.00 H new ATOM 94 N ALA A 7 17.981 16.902 23.629 1.00 0.00 N ATOM 95 CA ALA A 7 19.103 17.439 24.374 1.00 0.00 C ATOM 96 C ALA A 7 19.029 18.955 24.463 1.00 0.00 C ATOM 97 O ALA A 7 18.088 19.565 23.959 1.00 0.00 O ATOM 98 CB ALA A 7 20.397 17.004 23.693 1.00 0.00 C ATOM 0 H ALA A 7 17.593 17.570 22.963 1.00 0.00 H new ATOM 0 HA ALA A 7 19.074 17.053 25.393 1.00 0.00 H new ATOM 0 HB1 ALA A 7 21.249 17.402 24.244 1.00 0.00 H new ATOM 0 HB2 ALA A 7 20.451 15.915 23.676 1.00 0.00 H new ATOM 0 HB3 ALA A 7 20.416 17.384 22.671 1.00 0.00 H new ATOM 104 N LEU A 8 19.966 19.618 25.146 1.00 0.00 N ATOM 105 CA LEU A 8 20.112 21.058 25.071 1.00 0.00 C ATOM 106 C LEU A 8 20.706 21.414 23.715 1.00 0.00 C ATOM 107 O LEU A 8 21.790 20.971 23.342 1.00 0.00 O ATOM 108 CB LEU A 8 20.980 21.564 26.220 1.00 0.00 C ATOM 109 CG LEU A 8 20.558 22.914 26.792 1.00 0.00 C ATOM 110 CD1 LEU A 8 21.484 23.278 27.951 1.00 0.00 C ATOM 111 CD2 LEU A 8 20.693 24.052 25.786 1.00 0.00 C ATOM 0 H LEU A 8 20.640 19.164 25.763 1.00 0.00 H new ATOM 0 HA LEU A 8 19.141 21.543 25.168 1.00 0.00 H new ATOM 0 HB2 LEU A 8 20.965 20.825 27.021 1.00 0.00 H new ATOM 0 HB3 LEU A 8 22.011 21.638 25.873 1.00 0.00 H new ATOM 0 HG LEU A 8 19.515 22.807 27.088 1.00 0.00 H new ATOM 0 HD11 LEU A 8 21.188 24.242 28.364 1.00 0.00 H new ATOM 0 HD12 LEU A 8 21.415 22.514 28.726 1.00 0.00 H new ATOM 0 HD13 LEU A 8 22.511 23.338 27.591 1.00 0.00 H new ATOM 0 HD21 LEU A 8 20.378 24.987 26.250 1.00 0.00 H new ATOM 0 HD22 LEU A 8 21.732 24.136 25.469 1.00 0.00 H new ATOM 0 HD23 LEU A 8 20.065 23.848 24.919 1.00 0.00 H new ATOM 123 N ASP A 9 20.029 22.289 22.968 1.00 0.00 N ATOM 124 CA ASP A 9 20.443 22.769 21.665 1.00 0.00 C ATOM 125 C ASP A 9 21.368 23.973 21.765 1.00 0.00 C ATOM 126 O ASP A 9 21.193 24.764 22.689 1.00 0.00 O ATOM 127 CB ASP A 9 19.202 23.173 20.874 1.00 0.00 C ATOM 128 CG ASP A 9 19.414 23.260 19.368 1.00 0.00 C ATOM 129 OD1 ASP A 9 19.933 24.320 18.958 1.00 0.00 O ATOM 0 H ASP A 9 19.144 22.693 23.274 1.00 0.00 H new ATOM 0 HA ASP A 9 20.988 21.965 21.170 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.408 22.454 21.076 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.855 24.141 21.236 1.00 0.00 H new ATOM 134 N SER A 10 22.299 24.136 20.821 1.00 0.00 N ATOM 135 CA SER A 10 23.106 25.334 20.707 1.00 0.00 C ATOM 136 C SER A 10 22.292 26.621 20.687 1.00 0.00 C ATOM 137 O SER A 10 22.639 27.616 21.318 1.00 0.00 O ATOM 138 CB SER A 10 23.912 25.218 19.416 1.00 0.00 C ATOM 139 OG SER A 10 24.785 26.307 19.219 1.00 0.00 O ATOM 0 H SER A 10 22.508 23.431 20.114 1.00 0.00 H new ATOM 0 HA SER A 10 23.743 25.399 21.589 1.00 0.00 H new ATOM 0 HB2 SER A 10 24.490 24.294 19.435 1.00 0.00 H new ATOM 0 HB3 SER A 10 23.228 25.149 18.570 1.00 0.00 H new ATOM 0 HG SER A 10 25.278 26.184 18.381 1.00 0.00 H new ATOM 145 N VAL A 11 21.167 26.640 19.968 1.00 0.00 N ATOM 146 CA VAL A 11 20.338 27.793 19.684 1.00 0.00 C ATOM 147 C VAL A 11 18.928 27.586 20.219 1.00 0.00 C ATOM 148 O VAL A 11 18.579 28.198 21.225 1.00 0.00 O ATOM 149 CB VAL A 11 20.328 28.110 18.192 1.00 0.00 C ATOM 150 CG1 VAL A 11 19.653 29.445 17.891 1.00 0.00 C ATOM 151 CG2 VAL A 11 21.690 28.085 17.505 1.00 0.00 C ATOM 0 H VAL A 11 20.795 25.790 19.545 1.00 0.00 H new ATOM 0 HA VAL A 11 20.767 28.654 20.196 1.00 0.00 H new ATOM 0 HB VAL A 11 19.750 27.286 17.774 1.00 0.00 H new ATOM 0 HG11 VAL A 11 19.670 29.627 16.816 1.00 0.00 H new ATOM 0 HG12 VAL A 11 18.620 29.417 18.238 1.00 0.00 H new ATOM 0 HG13 VAL A 11 20.186 30.246 18.403 1.00 0.00 H new ATOM 0 HG21 VAL A 11 21.569 28.324 16.448 1.00 0.00 H new ATOM 0 HG22 VAL A 11 22.346 28.821 17.970 1.00 0.00 H new ATOM 0 HG23 VAL A 11 22.130 27.093 17.605 1.00 0.00 H new ATOM 161 N SER A 12 18.114 26.778 19.534 1.00 0.00 N ATOM 162 CA SER A 12 16.670 26.786 19.648 1.00 0.00 C ATOM 163 C SER A 12 16.059 25.402 19.478 1.00 0.00 C ATOM 164 O SER A 12 16.661 24.452 18.982 1.00 0.00 O ATOM 165 CB SER A 12 16.061 27.729 18.614 1.00 0.00 C ATOM 166 OG SER A 12 16.459 27.453 17.290 1.00 0.00 O ATOM 0 H SER A 12 18.460 26.085 18.870 1.00 0.00 H new ATOM 0 HA SER A 12 16.442 27.131 20.656 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.974 27.670 18.677 1.00 0.00 H new ATOM 0 HB3 SER A 12 16.339 28.753 18.861 1.00 0.00 H new ATOM 0 HG SER A 12 16.033 28.091 16.680 1.00 0.00 H new ATOM 172 N GLY A 13 14.816 25.282 19.953 1.00 0.00 N ATOM 173 CA GLY A 13 14.147 24.008 20.113 1.00 0.00 C ATOM 174 C GLY A 13 14.771 23.187 21.234 1.00 0.00 C ATOM 175 O GLY A 13 15.620 23.658 21.989 1.00 0.00 O ATOM 0 H GLY A 13 14.249 26.081 20.237 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.091 24.175 20.327 1.00 0.00 H new ATOM 0 HA3 GLY A 13 14.199 23.449 19.179 1.00 0.00 H new ATOM 179 N GLN A 14 14.294 21.944 21.323 1.00 0.00 N ATOM 180 CA GLN A 14 14.563 21.024 22.410 1.00 0.00 C ATOM 181 C GLN A 14 15.433 19.831 22.039 1.00 0.00 C ATOM 182 O GLN A 14 15.435 18.862 22.795 1.00 0.00 O ATOM 183 CB GLN A 14 13.237 20.615 23.046 1.00 0.00 C ATOM 184 CG GLN A 14 12.397 19.685 22.176 1.00 0.00 C ATOM 185 CD GLN A 14 11.450 18.806 22.981 1.00 0.00 C ATOM 186 OE1 GLN A 14 11.688 18.496 24.147 1.00 0.00 O ATOM 187 NE2 GLN A 14 10.301 18.416 22.425 1.00 0.00 N ATOM 0 H GLN A 14 13.687 21.543 20.608 1.00 0.00 H new ATOM 0 HA GLN A 14 15.175 21.552 23.141 1.00 0.00 H new ATOM 0 HB2 GLN A 14 13.438 20.124 23.998 1.00 0.00 H new ATOM 0 HB3 GLN A 14 12.658 21.512 23.266 1.00 0.00 H new ATOM 0 HG2 GLN A 14 11.818 20.282 21.471 1.00 0.00 H new ATOM 0 HG3 GLN A 14 13.060 19.051 21.588 1.00 0.00 H new ATOM 0 HE21 GLN A 14 10.091 18.666 21.459 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.633 17.868 22.966 1.00 0.00 H new ATOM 196 N PHE A 15 16.111 19.853 20.890 1.00 0.00 N ATOM 197 CA PHE A 15 16.860 18.708 20.415 1.00 0.00 C ATOM 198 C PHE A 15 18.359 18.960 20.328 1.00 0.00 C ATOM 199 O PHE A 15 18.787 20.107 20.433 1.00 0.00 O ATOM 200 CB PHE A 15 16.269 18.295 19.071 1.00 0.00 C ATOM 201 CG PHE A 15 14.808 17.916 19.122 1.00 0.00 C ATOM 202 CD1 PHE A 15 14.359 16.984 20.064 1.00 0.00 C ATOM 203 CD2 PHE A 15 13.903 18.429 18.185 1.00 0.00 C ATOM 204 CE1 PHE A 15 13.018 16.585 20.112 1.00 0.00 C ATOM 205 CE2 PHE A 15 12.562 18.027 18.181 1.00 0.00 C ATOM 206 CZ PHE A 15 12.148 17.093 19.139 1.00 0.00 C ATOM 0 H PHE A 15 16.151 20.664 20.272 1.00 0.00 H new ATOM 0 HA PHE A 15 16.765 17.897 21.137 1.00 0.00 H new ATOM 0 HB2 PHE A 15 16.394 19.116 18.365 1.00 0.00 H new ATOM 0 HB3 PHE A 15 16.838 17.450 18.682 1.00 0.00 H new ATOM 0 HD1 PHE A 15 15.061 16.564 20.769 1.00 0.00 H new ATOM 0 HD2 PHE A 15 14.245 19.146 17.454 1.00 0.00 H new ATOM 0 HE1 PHE A 15 12.665 15.907 20.875 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.866 18.426 17.459 1.00 0.00 H new ATOM 0 HZ PHE A 15 11.123 16.753 19.127 1.00 0.00 H new ATOM 216 N ARG A 16 19.181 17.925 20.137 1.00 0.00 N ATOM 217 CA ARG A 16 20.629 17.980 20.101 1.00 0.00 C ATOM 218 C ARG A 16 21.116 18.590 18.795 1.00 0.00 C ATOM 219 O ARG A 16 20.374 18.750 17.828 1.00 0.00 O ATOM 220 CB ARG A 16 21.272 16.673 20.557 1.00 0.00 C ATOM 221 CG ARG A 16 21.954 15.840 19.474 1.00 0.00 C ATOM 222 CD ARG A 16 22.224 14.433 19.998 1.00 0.00 C ATOM 223 NE ARG A 16 23.117 14.494 21.156 1.00 0.00 N ATOM 224 CZ ARG A 16 23.353 13.488 22.009 1.00 0.00 C ATOM 225 NH1 ARG A 16 22.889 12.239 21.866 1.00 0.00 N1+ ATOM 226 NH2 ARG A 16 24.180 13.631 23.053 1.00 0.00 N ATOM 0 H ARG A 16 18.826 16.979 19.997 1.00 0.00 H new ATOM 0 HA ARG A 16 20.993 18.677 20.856 1.00 0.00 H new ATOM 0 HB2 ARG A 16 22.009 16.905 21.326 1.00 0.00 H new ATOM 0 HB3 ARG A 16 20.503 16.060 21.027 1.00 0.00 H new ATOM 0 HG2 ARG A 16 21.322 15.793 18.587 1.00 0.00 H new ATOM 0 HG3 ARG A 16 22.890 16.312 19.174 1.00 0.00 H new ATOM 0 HD2 ARG A 16 21.286 13.953 20.277 1.00 0.00 H new ATOM 0 HD3 ARG A 16 22.673 13.824 19.214 1.00 0.00 H new ATOM 0 HE ARG A 16 23.600 15.376 21.328 1.00 0.00 H new ATOM 0 HH11 ARG A 16 22.310 11.999 21.061 1.00 0.00 H new ATOM 0 HH12 ARG A 16 23.115 11.528 22.562 1.00 0.00 H new ATOM 0 HH21 ARG A 16 24.648 14.523 23.214 1.00 0.00 H new ATOM 0 HH22 ARG A 16 24.341 12.848 23.687 1.00 0.00 H new ATOM 240 N ASP A 17 22.402 18.944 18.781 1.00 0.00 N ATOM 241 CA ASP A 17 23.085 19.441 17.603 1.00 0.00 C ATOM 242 C ASP A 17 23.365 18.362 16.567 1.00 0.00 C ATOM 243 O ASP A 17 23.501 17.190 16.912 1.00 0.00 O ATOM 244 CB ASP A 17 24.294 20.257 18.054 1.00 0.00 C ATOM 245 CG ASP A 17 23.861 21.345 19.026 1.00 0.00 C ATOM 246 OD1 ASP A 17 23.147 22.264 18.568 1.00 0.00 O1- ATOM 247 OD2 ASP A 17 24.146 21.220 20.236 1.00 0.00 O ATOM 0 H ASP A 17 23.001 18.890 19.605 1.00 0.00 H new ATOM 0 HA ASP A 17 22.430 20.113 17.048 1.00 0.00 H new ATOM 0 HB2 ASP A 17 25.025 19.604 18.530 1.00 0.00 H new ATOM 0 HB3 ASP A 17 24.782 20.705 17.189 1.00 0.00 H new ATOM 252 N GLN A 18 23.316 18.737 15.287 1.00 0.00 N ATOM 253 CA GLN A 18 23.307 17.809 14.173 1.00 0.00 C ATOM 254 C GLN A 18 24.678 17.273 13.788 1.00 0.00 C ATOM 255 O GLN A 18 24.818 16.108 13.424 1.00 0.00 O ATOM 256 CB GLN A 18 22.700 18.505 12.959 1.00 0.00 C ATOM 257 CG GLN A 18 22.082 17.509 11.981 1.00 0.00 C ATOM 258 CD GLN A 18 21.790 18.187 10.650 1.00 0.00 C ATOM 259 OE1 GLN A 18 22.682 18.377 9.827 1.00 0.00 O ATOM 260 NE2 GLN A 18 20.555 18.607 10.367 1.00 0.00 N ATOM 0 H GLN A 18 23.281 19.715 14.999 1.00 0.00 H new ATOM 0 HA GLN A 18 22.719 16.950 14.497 1.00 0.00 H new ATOM 0 HB2 GLN A 18 21.937 19.211 13.289 1.00 0.00 H new ATOM 0 HB3 GLN A 18 23.471 19.084 12.449 1.00 0.00 H new ATOM 0 HG2 GLN A 18 22.761 16.670 11.828 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.161 17.102 12.399 1.00 0.00 H new ATOM 0 HE21 GLN A 18 19.800 18.459 11.037 1.00 0.00 H new ATOM 0 HE22 GLN A 18 20.366 19.076 9.481 1.00 0.00 H new ATOM 269 N LEU A 19 25.714 18.116 13.804 1.00 0.00 N ATOM 270 CA LEU A 19 27.105 17.892 13.465 1.00 0.00 C ATOM 271 C LEU A 19 27.388 17.441 12.039 1.00 0.00 C ATOM 272 O LEU A 19 28.530 17.170 11.675 1.00 0.00 O ATOM 273 CB LEU A 19 27.764 17.033 14.540 1.00 0.00 C ATOM 274 CG LEU A 19 28.127 17.741 15.842 1.00 0.00 C ATOM 275 CD1 LEU A 19 29.117 18.886 15.645 1.00 0.00 C ATOM 276 CD2 LEU A 19 26.930 18.273 16.625 1.00 0.00 C ATOM 0 H LEU A 19 25.570 19.084 14.090 1.00 0.00 H new ATOM 0 HA LEU A 19 27.581 18.873 13.463 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.094 16.206 14.775 1.00 0.00 H new ATOM 0 HB3 LEU A 19 28.672 16.599 14.122 1.00 0.00 H new ATOM 0 HG LEU A 19 28.593 16.949 16.428 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.335 19.349 16.608 1.00 0.00 H new ATOM 0 HD12 LEU A 19 30.039 18.499 15.212 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.685 19.629 14.975 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.278 18.761 17.535 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.386 18.992 16.013 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.270 17.446 16.886 1.00 0.00 H new ATOM 288 N GLY A 20 26.345 17.398 11.206 1.00 0.00 N ATOM 289 CA GLY A 20 26.375 16.948 9.830 1.00 0.00 C ATOM 290 C GLY A 20 26.755 17.982 8.780 1.00 0.00 C ATOM 291 O GLY A 20 26.718 19.198 9.066 1.00 0.00 O ATOM 292 OXT GLY A 20 26.982 17.562 7.625 1.00 0.00 O ATOM 0 H GLY A 20 25.413 17.693 11.497 1.00 0.00 H new ATOM 0 HA2 GLY A 20 27.077 16.117 9.759 1.00 0.00 H new ATOM 0 HA3 GLY A 20 25.390 16.555 9.579 1.00 0.00 H new TER 296 GLY A 20