USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 162 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 H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.35 (180deg=-0.35) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.0042) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.761 21.266 26.164 1.00 0.00 N ATOM 2 CA GLY A 1 20.788 21.092 25.158 1.00 0.00 C ATOM 3 C GLY A 1 21.785 22.226 24.970 1.00 0.00 C ATOM 4 O GLY A 1 21.659 23.294 25.567 1.00 0.00 O ATOM 0 H2 GLY A 1 19.152 20.423 26.188 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.348 20.189 25.401 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.296 20.915 24.202 1.00 0.00 H new ATOM 8 N LEU A 2 22.745 21.973 24.077 1.00 0.00 N ATOM 9 CA LEU A 2 23.712 22.932 23.581 1.00 0.00 C ATOM 10 C LEU A 2 24.003 22.895 22.087 1.00 0.00 C ATOM 11 O LEU A 2 24.154 23.950 21.474 1.00 0.00 O ATOM 12 CB LEU A 2 25.013 22.721 24.349 1.00 0.00 C ATOM 13 CG LEU A 2 25.006 23.056 25.839 1.00 0.00 C ATOM 14 CD1 LEU A 2 26.359 22.660 26.422 1.00 0.00 C ATOM 15 CD2 LEU A 2 24.752 24.535 26.110 1.00 0.00 C ATOM 0 H LEU A 2 22.868 21.048 23.666 1.00 0.00 H new ATOM 0 HA LEU A 2 23.264 23.912 23.742 1.00 0.00 H new ATOM 0 HB2 LEU A 2 25.305 21.677 24.239 1.00 0.00 H new ATOM 0 HB3 LEU A 2 25.788 23.320 23.872 1.00 0.00 H new ATOM 0 HG LEU A 2 24.191 22.504 26.307 1.00 0.00 H new ATOM 0 HD11 LEU A 2 26.378 22.890 27.487 1.00 0.00 H new ATOM 0 HD12 LEU A 2 26.518 21.591 26.279 1.00 0.00 H new ATOM 0 HD13 LEU A 2 27.149 23.215 25.917 1.00 0.00 H new ATOM 0 HD21 LEU A 2 24.758 24.714 27.185 1.00 0.00 H new ATOM 0 HD22 LEU A 2 25.534 25.131 25.638 1.00 0.00 H new ATOM 0 HD23 LEU A 2 23.783 24.819 25.700 1.00 0.00 H new ATOM 27 N SER A 3 24.035 21.709 21.476 1.00 0.00 N ATOM 28 CA SER A 3 24.379 21.496 20.084 1.00 0.00 C ATOM 29 C SER A 3 23.481 20.463 19.418 1.00 0.00 C ATOM 30 O SER A 3 22.372 20.255 19.905 1.00 0.00 O ATOM 31 CB SER A 3 25.868 21.169 20.002 1.00 0.00 C ATOM 32 OG SER A 3 26.677 21.952 20.850 1.00 0.00 O ATOM 0 H SER A 3 23.812 20.841 21.964 1.00 0.00 H new ATOM 0 HA SER A 3 24.198 22.406 19.512 1.00 0.00 H new ATOM 0 HB2 SER A 3 26.012 20.117 20.250 1.00 0.00 H new ATOM 0 HB3 SER A 3 26.202 21.303 18.973 1.00 0.00 H new ATOM 0 HG SER A 3 27.614 21.686 20.745 1.00 0.00 H new ATOM 38 N GLN A 4 23.884 19.899 18.276 1.00 0.00 N ATOM 39 CA GLN A 4 23.171 18.839 17.591 1.00 0.00 C ATOM 40 C GLN A 4 22.872 17.623 18.456 1.00 0.00 C ATOM 41 O GLN A 4 23.472 17.436 19.513 1.00 0.00 O ATOM 42 CB GLN A 4 23.977 18.392 16.374 1.00 0.00 C ATOM 43 CG GLN A 4 24.234 19.445 15.301 1.00 0.00 C ATOM 44 CD GLN A 4 25.265 19.011 14.270 1.00 0.00 C ATOM 45 OE1 GLN A 4 25.468 17.831 13.994 1.00 0.00 O ATOM 46 NE2 GLN A 4 25.973 19.991 13.703 1.00 0.00 N ATOM 0 H GLN A 4 24.739 20.181 17.797 1.00 0.00 H new ATOM 0 HA GLN A 4 22.207 19.261 17.306 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.940 18.018 16.722 1.00 0.00 H new ATOM 0 HB3 GLN A 4 23.458 17.553 15.911 1.00 0.00 H new ATOM 0 HG2 GLN A 4 23.297 19.674 14.794 1.00 0.00 H new ATOM 0 HG3 GLN A 4 24.572 20.365 15.778 1.00 0.00 H new ATOM 0 HE21 GLN A 4 25.786 20.963 13.948 1.00 0.00 H new ATOM 0 HE22 GLN A 4 26.701 19.767 13.024 1.00 0.00 H new ATOM 55 N GLY A 5 21.973 16.752 17.994 1.00 0.00 N ATOM 56 CA GLY A 5 21.925 15.394 18.496 1.00 0.00 C ATOM 57 C GLY A 5 20.603 14.683 18.246 1.00 0.00 C ATOM 58 O GLY A 5 19.748 15.154 17.499 1.00 0.00 O ATOM 0 H GLY A 5 21.278 16.968 17.280 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.727 14.819 18.033 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.120 15.408 19.568 1.00 0.00 H new ATOM 62 N VAL A 6 20.451 13.476 18.796 1.00 0.00 N ATOM 63 CA VAL A 6 19.265 12.647 18.708 1.00 0.00 C ATOM 64 C VAL A 6 18.284 12.870 19.849 1.00 0.00 C ATOM 65 O VAL A 6 17.144 12.411 19.810 1.00 0.00 O ATOM 66 CB VAL A 6 19.670 11.187 18.534 1.00 0.00 C ATOM 67 CG1 VAL A 6 20.408 10.666 19.764 1.00 0.00 C ATOM 68 CG2 VAL A 6 18.506 10.266 18.183 1.00 0.00 C ATOM 0 H VAL A 6 21.193 13.036 19.340 1.00 0.00 H new ATOM 0 HA VAL A 6 18.707 12.951 17.822 1.00 0.00 H new ATOM 0 HB VAL A 6 20.346 11.172 17.679 1.00 0.00 H new ATOM 0 HG11 VAL A 6 20.683 9.623 19.609 1.00 0.00 H new ATOM 0 HG12 VAL A 6 21.308 11.258 19.926 1.00 0.00 H new ATOM 0 HG13 VAL A 6 19.760 10.744 20.637 1.00 0.00 H new ATOM 0 HG21 VAL A 6 18.870 9.244 18.075 1.00 0.00 H new ATOM 0 HG22 VAL A 6 17.760 10.303 18.977 1.00 0.00 H new ATOM 0 HG23 VAL A 6 18.055 10.591 17.246 1.00 0.00 H new ATOM 78 N GLU A 7 18.674 13.664 20.849 1.00 0.00 N ATOM 79 CA GLU A 7 17.965 13.860 22.097 1.00 0.00 C ATOM 80 C GLU A 7 17.621 15.328 22.307 1.00 0.00 C ATOM 81 O GLU A 7 18.447 16.067 22.838 1.00 0.00 O ATOM 82 CB GLU A 7 18.851 13.276 23.193 1.00 0.00 C ATOM 83 CG GLU A 7 18.160 13.329 24.554 1.00 0.00 C ATOM 84 CD GLU A 7 17.154 12.203 24.741 1.00 0.00 C ATOM 85 OE1 GLU A 7 17.572 11.027 24.810 1.00 0.00 O ATOM 86 OE2 GLU A 7 15.940 12.491 24.821 1.00 0.00 O1- ATOM 0 H GLU A 7 19.534 14.209 20.799 1.00 0.00 H new ATOM 0 HA GLU A 7 17.001 13.351 22.103 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.101 12.243 22.950 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.789 13.829 23.238 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.911 13.275 25.342 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.652 14.287 24.663 1.00 0.00 H new ATOM 93 N PRO A 8 16.455 15.802 21.862 1.00 0.00 N ATOM 94 CA PRO A 8 16.023 17.158 22.139 1.00 0.00 C ATOM 95 C PRO A 8 16.097 17.519 23.616 1.00 0.00 C ATOM 96 O PRO A 8 15.820 16.703 24.492 1.00 0.00 O ATOM 97 CB PRO A 8 14.596 17.229 21.605 1.00 0.00 C ATOM 98 CG PRO A 8 14.604 16.261 20.425 1.00 0.00 C ATOM 99 CD PRO A 8 15.626 15.204 20.835 1.00 0.00 C ATOM 0 HA PRO A 8 16.680 17.885 21.661 1.00 0.00 H new ATOM 0 HB2 PRO A 8 13.870 16.932 22.362 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.335 18.240 21.292 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.620 15.824 20.259 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.892 16.759 19.499 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.128 14.310 21.211 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.229 14.897 19.981 1.00 0.00 H new ATOM 107 N ASP A 9 16.517 18.760 23.878 1.00 0.00 N ATOM 108 CA ASP A 9 16.770 19.319 25.190 1.00 0.00 C ATOM 109 C ASP A 9 16.029 20.642 25.323 1.00 0.00 C ATOM 110 O ASP A 9 15.194 20.820 26.206 1.00 0.00 O ATOM 111 CB ASP A 9 18.274 19.451 25.406 1.00 0.00 C ATOM 112 CG ASP A 9 18.721 20.475 26.440 1.00 0.00 C ATOM 113 OD1 ASP A 9 18.001 20.629 27.450 1.00 0.00 O ATOM 0 H ASP A 9 16.697 19.432 23.132 1.00 0.00 H new ATOM 0 HA ASP A 9 16.394 18.660 25.973 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.664 18.476 25.699 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.735 19.705 24.452 1.00 0.00 H new ATOM 118 N ILE A 10 16.260 21.539 24.362 1.00 0.00 N ATOM 119 CA ILE A 10 15.561 22.797 24.190 1.00 0.00 C ATOM 120 C ILE A 10 14.939 22.805 22.802 1.00 0.00 C ATOM 121 O ILE A 10 15.245 21.938 21.986 1.00 0.00 O ATOM 122 CB ILE A 10 16.459 24.008 24.430 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.500 23.796 25.525 1.00 0.00 C ATOM 124 CG2 ILE A 10 15.636 25.221 24.856 1.00 0.00 C ATOM 125 CD1 ILE A 10 18.430 24.966 25.836 1.00 0.00 C ATOM 0 H ILE A 10 16.977 21.392 23.652 1.00 0.00 H new ATOM 0 HA ILE A 10 14.778 22.879 24.944 1.00 0.00 H new ATOM 0 HB ILE A 10 16.964 24.164 23.477 1.00 0.00 H new ATOM 0 HG12 ILE A 10 16.976 23.527 26.442 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.115 22.940 25.246 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.299 26.071 25.021 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.919 25.467 24.073 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.102 24.993 25.779 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.119 24.682 26.631 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.996 25.228 24.942 1.00 0.00 H new ATOM 0 HD13 ILE A 10 17.840 25.825 26.157 1.00 0.00 H new ATOM 137 N GLY A 11 14.118 23.804 22.470 1.00 0.00 N ATOM 138 CA GLY A 11 13.464 23.985 21.189 1.00 0.00 C ATOM 139 C GLY A 11 14.342 23.814 19.958 1.00 0.00 C ATOM 140 O GLY A 11 13.915 23.229 18.965 1.00 0.00 O ATOM 0 H GLY A 11 13.884 24.545 23.131 1.00 0.00 H new ATOM 0 HA2 GLY A 11 12.638 23.276 21.122 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.029 24.984 21.164 1.00 0.00 H new ATOM 144 N GLN A 12 15.556 24.367 20.011 1.00 0.00 N ATOM 145 CA GLN A 12 16.599 24.277 19.009 1.00 0.00 C ATOM 146 C GLN A 12 17.615 23.156 19.176 1.00 0.00 C ATOM 147 O GLN A 12 18.125 22.607 18.202 1.00 0.00 O ATOM 148 CB GLN A 12 17.304 25.628 18.920 1.00 0.00 C ATOM 149 CG GLN A 12 18.343 25.838 17.823 1.00 0.00 C ATOM 150 CD GLN A 12 19.174 27.097 18.018 1.00 0.00 C ATOM 151 OE1 GLN A 12 18.811 27.992 18.780 1.00 0.00 O ATOM 152 NE2 GLN A 12 20.336 27.233 17.375 1.00 0.00 N ATOM 0 H GLN A 12 15.847 24.926 20.813 1.00 0.00 H new ATOM 0 HA GLN A 12 16.088 24.014 18.083 1.00 0.00 H new ATOM 0 HB2 GLN A 12 16.538 26.394 18.801 1.00 0.00 H new ATOM 0 HB3 GLN A 12 17.792 25.811 19.877 1.00 0.00 H new ATOM 0 HG2 GLN A 12 19.007 24.974 17.790 1.00 0.00 H new ATOM 0 HG3 GLN A 12 17.838 25.889 16.858 1.00 0.00 H new ATOM 0 HE21 GLN A 12 20.655 26.503 16.739 1.00 0.00 H new ATOM 0 HE22 GLN A 12 20.905 28.067 17.520 1.00 0.00 H new ATOM 161 N THR A 13 18.005 22.812 20.406 1.00 0.00 N ATOM 162 CA THR A 13 19.212 22.074 20.719 1.00 0.00 C ATOM 163 C THR A 13 19.022 20.795 21.525 1.00 0.00 C ATOM 164 O THR A 13 17.932 20.488 22.004 1.00 0.00 O ATOM 165 CB THR A 13 20.222 22.950 21.453 1.00 0.00 C ATOM 166 OG1 THR A 13 19.653 23.395 22.664 1.00 0.00 O ATOM 167 CG2 THR A 13 20.655 24.201 20.694 1.00 0.00 C ATOM 0 H THR A 13 17.463 23.053 21.236 1.00 0.00 H new ATOM 0 HA THR A 13 19.577 21.772 19.737 1.00 0.00 H new ATOM 0 HB THR A 13 21.101 22.319 21.588 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.298 23.957 23.141 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.373 24.760 21.294 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.118 23.912 19.750 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.784 24.826 20.495 1.00 0.00 H new ATOM 175 N TYR A 14 20.087 19.995 21.590 1.00 0.00 N ATOM 176 CA TYR A 14 20.053 18.595 21.963 1.00 0.00 C ATOM 177 C TYR A 14 21.110 18.266 23.008 1.00 0.00 C ATOM 178 O TYR A 14 20.841 18.299 24.207 1.00 0.00 O ATOM 179 CB TYR A 14 20.157 17.750 20.698 1.00 0.00 C ATOM 180 CG TYR A 14 19.187 18.066 19.585 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.360 19.206 18.791 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.154 17.159 19.322 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.433 19.481 17.778 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.264 17.429 18.276 1.00 0.00 C ATOM 185 CZ TYR A 14 17.345 18.621 17.528 1.00 0.00 C ATOM 186 OH TYR A 14 16.442 18.884 16.541 1.00 0.00 O ATOM 0 H TYR A 14 21.028 20.324 21.375 1.00 0.00 H new ATOM 0 HA TYR A 14 19.105 18.359 22.446 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.169 17.850 20.305 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.025 16.704 20.976 1.00 0.00 H new ATOM 0 HD1 TYR A 14 20.199 19.866 18.958 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.045 16.264 19.917 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.554 20.370 17.176 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.497 16.707 18.036 1.00 0.00 H new ATOM 0 HH TYR A 14 15.764 18.176 16.521 1.00 0.00 H new ATOM 196 N PHE A 15 22.352 18.010 22.593 1.00 0.00 N ATOM 197 CA PHE A 15 23.475 17.677 23.448 1.00 0.00 C ATOM 198 C PHE A 15 24.748 18.343 22.948 1.00 0.00 C ATOM 199 O PHE A 15 24.703 18.951 21.881 1.00 0.00 O ATOM 200 CB PHE A 15 23.624 16.161 23.537 1.00 0.00 C ATOM 201 CG PHE A 15 22.755 15.561 24.618 1.00 0.00 C ATOM 202 CD1 PHE A 15 21.362 15.527 24.479 1.00 0.00 C ATOM 203 CD2 PHE A 15 23.312 15.233 25.860 1.00 0.00 C ATOM 204 CE1 PHE A 15 20.539 15.364 25.599 1.00 0.00 C ATOM 205 CE2 PHE A 15 22.481 14.997 26.961 1.00 0.00 C ATOM 206 CZ PHE A 15 21.088 15.095 26.858 1.00 0.00 C ATOM 0 H PHE A 15 22.606 18.032 21.605 1.00 0.00 H new ATOM 0 HA PHE A 15 23.288 18.058 24.452 1.00 0.00 H new ATOM 0 HB2 PHE A 15 23.364 15.716 22.577 1.00 0.00 H new ATOM 0 HB3 PHE A 15 24.667 15.912 23.732 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.919 15.627 23.499 1.00 0.00 H new ATOM 0 HD2 PHE A 15 24.384 15.162 25.968 1.00 0.00 H new ATOM 0 HE1 PHE A 15 19.468 15.447 25.491 1.00 0.00 H new ATOM 0 HE2 PHE A 15 22.924 14.734 27.910 1.00 0.00 H new ATOM 0 HZ PHE A 15 20.456 14.967 27.724 1.00 0.00 H new ATOM 216 N GLU A 16 25.878 18.332 23.659 1.00 0.00 N ATOM 217 CA GLU A 16 27.115 18.918 23.185 1.00 0.00 C ATOM 218 C GLU A 16 27.842 17.999 22.213 1.00 0.00 C ATOM 219 O GLU A 16 29.009 17.648 22.374 1.00 0.00 O ATOM 220 CB GLU A 16 27.992 19.281 24.379 1.00 0.00 C ATOM 221 CG GLU A 16 29.038 20.347 24.063 1.00 0.00 C ATOM 222 CD GLU A 16 30.045 20.495 25.195 1.00 0.00 C ATOM 223 OE1 GLU A 16 30.791 19.536 25.491 1.00 0.00 O ATOM 224 OE2 GLU A 16 29.996 21.546 25.870 1.00 0.00 O1- ATOM 0 H GLU A 16 25.951 17.911 24.585 1.00 0.00 H new ATOM 0 HA GLU A 16 26.881 19.826 22.629 1.00 0.00 H new ATOM 0 HB2 GLU A 16 27.358 19.635 25.192 1.00 0.00 H new ATOM 0 HB3 GLU A 16 28.496 18.383 24.736 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.560 20.084 23.143 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.544 21.302 23.888 1.00 0.00 H new ATOM 231 N GLU A 17 27.180 17.658 21.105 1.00 0.00 N ATOM 232 CA GLU A 17 27.628 16.727 20.088 1.00 0.00 C ATOM 233 C GLU A 17 28.825 17.268 19.321 1.00 0.00 C ATOM 234 O GLU A 17 28.891 18.473 19.083 1.00 0.00 O ATOM 235 CB GLU A 17 26.465 16.294 19.199 1.00 0.00 C ATOM 236 CG GLU A 17 26.727 15.120 18.260 1.00 0.00 C ATOM 237 CD GLU A 17 27.215 13.920 19.059 1.00 0.00 C ATOM 238 OE1 GLU A 17 26.382 13.216 19.670 1.00 0.00 O ATOM 239 OE2 GLU A 17 28.447 13.714 19.080 1.00 0.00 O1- ATOM 0 H GLU A 17 26.264 18.052 20.889 1.00 0.00 H new ATOM 0 HA GLU A 17 27.988 15.821 20.576 1.00 0.00 H new ATOM 0 HB2 GLU A 17 25.622 16.036 19.841 1.00 0.00 H new ATOM 0 HB3 GLU A 17 26.158 17.150 18.598 1.00 0.00 H new ATOM 0 HG2 GLU A 17 25.815 14.863 17.721 1.00 0.00 H new ATOM 0 HG3 GLU A 17 27.471 15.398 17.514 1.00 0.00 H new ATOM 246 N SER A 18 29.708 16.354 18.915 1.00 0.00 N ATOM 247 CA SER A 18 31.005 16.488 18.282 1.00 0.00 C ATOM 248 C SER A 18 32.097 15.908 19.170 1.00 0.00 C ATOM 249 O SER A 18 32.232 16.344 20.310 1.00 0.00 O ATOM 250 CB SER A 18 31.404 17.887 17.821 1.00 0.00 C ATOM 251 OG SER A 18 32.614 17.819 17.099 1.00 0.00 O ATOM 0 H SER A 18 29.489 15.366 19.046 1.00 0.00 H new ATOM 0 HA SER A 18 30.897 15.918 17.359 1.00 0.00 H new ATOM 0 HB2 SER A 18 30.619 18.313 17.196 1.00 0.00 H new ATOM 0 HB3 SER A 18 31.519 18.546 18.682 1.00 0.00 H new ATOM 0 HG SER A 18 32.869 18.718 16.802 1.00 0.00 H new ATOM 257 N ARG A 19 32.862 14.951 18.639 1.00 0.00 N ATOM 258 CA ARG A 19 33.847 14.159 19.346 1.00 0.00 C ATOM 259 C ARG A 19 35.038 13.793 18.472 1.00 0.00 C ATOM 260 O ARG A 19 35.704 12.778 18.662 1.00 0.00 O ATOM 261 CB ARG A 19 33.124 12.958 19.947 1.00 0.00 C ATOM 262 CG ARG A 19 33.931 12.288 21.055 1.00 0.00 C ATOM 263 CD ARG A 19 33.029 11.450 21.957 1.00 0.00 C ATOM 264 NE ARG A 19 32.369 10.370 21.222 1.00 0.00 N ATOM 265 CZ ARG A 19 31.533 9.451 21.723 1.00 0.00 C ATOM 266 NH1 ARG A 19 31.141 9.385 23.002 1.00 0.00 N1+ ATOM 267 NH2 ARG A 19 31.071 8.532 20.864 1.00 0.00 N ATOM 0 H ARG A 19 32.801 14.702 17.652 1.00 0.00 H new ATOM 0 HA ARG A 19 34.295 14.739 20.152 1.00 0.00 H new ATOM 0 HB2 ARG A 19 32.162 13.279 20.345 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.917 12.231 19.161 1.00 0.00 H new ATOM 0 HG2 ARG A 19 34.702 11.655 20.616 1.00 0.00 H new ATOM 0 HG3 ARG A 19 34.441 13.047 21.648 1.00 0.00 H new ATOM 0 HD2 ARG A 19 33.621 11.027 22.769 1.00 0.00 H new ATOM 0 HD3 ARG A 19 32.275 12.092 22.413 1.00 0.00 H new ATOM 0 HE ARG A 19 32.566 10.311 20.223 1.00 0.00 H new ATOM 0 HH11 ARG A 19 31.484 10.069 23.676 1.00 0.00 H new ATOM 0 HH12 ARG A 19 30.500 8.651 23.302 1.00 0.00 H new ATOM 0 HH21 ARG A 19 31.359 8.558 19.886 1.00 0.00 H new ATOM 0 HH22 ARG A 19 30.431 7.807 21.188 1.00 0.00 H new ATOM 281 N ILE A 20 35.380 14.613 17.474 1.00 0.00 N ATOM 282 CA ILE A 20 36.548 14.470 16.629 1.00 0.00 C ATOM 283 C ILE A 20 37.824 14.340 17.448 1.00 0.00 C ATOM 284 O ILE A 20 38.217 15.267 18.153 1.00 0.00 O ATOM 285 CB ILE A 20 36.651 15.556 15.563 1.00 0.00 C ATOM 286 CG1 ILE A 20 35.361 15.714 14.763 1.00 0.00 C ATOM 287 CG2 ILE A 20 37.868 15.312 14.673 1.00 0.00 C ATOM 288 CD1 ILE A 20 35.283 16.985 13.921 1.00 0.00 C ATOM 0 H ILE A 20 34.818 15.429 17.230 1.00 0.00 H new ATOM 0 HA ILE A 20 36.419 13.535 16.084 1.00 0.00 H new ATOM 0 HB ILE A 20 36.795 16.510 16.070 1.00 0.00 H new ATOM 0 HG12 ILE A 20 35.250 14.852 14.106 1.00 0.00 H new ATOM 0 HG13 ILE A 20 34.518 15.700 15.453 1.00 0.00 H new ATOM 0 HG21 ILE A 20 37.929 16.095 13.917 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.772 15.324 15.282 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.773 14.342 14.184 1.00 0.00 H new ATOM 0 HD11 ILE A 20 34.332 17.011 13.388 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.359 17.857 14.571 1.00 0.00 H new ATOM 0 HD13 ILE A 20 36.102 16.996 13.202 1.00 0.00 H new ATOM 300 N ASN A 21 38.501 13.191 17.376 1.00 0.00 N ATOM 301 CA ASN A 21 39.733 12.860 18.062 1.00 0.00 C ATOM 302 C ASN A 21 40.715 12.312 17.037 1.00 0.00 C ATOM 303 O ASN A 21 40.791 11.101 16.836 1.00 0.00 O ATOM 304 CB ASN A 21 39.433 11.883 19.195 1.00 0.00 C ATOM 305 CG ASN A 21 40.703 11.418 19.895 1.00 0.00 C ATOM 306 OD1 ASN A 21 41.547 12.229 20.265 1.00 0.00 O ATOM 307 ND2 ASN A 21 40.915 10.125 20.151 1.00 0.00 N ATOM 0 H ASN A 21 38.172 12.420 16.794 1.00 0.00 H new ATOM 0 HA ASN A 21 40.189 13.737 18.522 1.00 0.00 H new ATOM 0 HB2 ASN A 21 38.773 12.359 19.920 1.00 0.00 H new ATOM 0 HB3 ASN A 21 38.900 11.019 18.798 1.00 0.00 H new ATOM 0 HD21 ASN A 21 41.761 9.834 20.642 1.00 0.00 H new ATOM 0 HD22 ASN A 21 40.231 9.428 19.856 1.00 0.00 H new ATOM 314 N GLN A 22 41.405 13.199 16.315 1.00 0.00 N ATOM 315 CA GLN A 22 42.214 12.899 15.151 1.00 0.00 C ATOM 316 C GLN A 22 43.479 13.739 15.047 1.00 0.00 C ATOM 317 O GLN A 22 44.429 13.301 14.402 1.00 0.00 O ATOM 318 CB GLN A 22 41.303 13.105 13.945 1.00 0.00 C ATOM 319 CG GLN A 22 41.784 12.572 12.599 1.00 0.00 C ATOM 320 CD GLN A 22 40.876 13.088 11.493 1.00 0.00 C ATOM 321 OE1 GLN A 22 40.766 14.277 11.197 1.00 0.00 O ATOM 322 NE2 GLN A 22 40.155 12.178 10.834 1.00 0.00 N ATOM 0 H GLN A 22 41.409 14.193 16.545 1.00 0.00 H new ATOM 0 HA GLN A 22 42.585 11.876 15.215 1.00 0.00 H new ATOM 0 HB2 GLN A 22 40.342 12.641 14.166 1.00 0.00 H new ATOM 0 HB3 GLN A 22 41.123 14.175 13.838 1.00 0.00 H new ATOM 0 HG2 GLN A 22 42.811 12.888 12.417 1.00 0.00 H new ATOM 0 HG3 GLN A 22 41.782 11.482 12.606 1.00 0.00 H new ATOM 0 HE21 GLN A 22 40.240 11.190 11.073 1.00 0.00 H new ATOM 0 HE22 GLN A 22 39.519 12.471 10.092 1.00 0.00 H new ATOM 331 N ASP A 23 43.589 14.893 15.710 1.00 0.00 N ATOM 332 CA ASP A 23 44.759 15.748 15.734 1.00 0.00 C ATOM 333 C ASP A 23 46.073 15.128 16.187 1.00 0.00 C ATOM 334 O ASP A 23 46.101 14.299 17.123 1.00 0.00 O ATOM 335 CB ASP A 23 44.469 16.935 16.648 1.00 0.00 C ATOM 336 CG ASP A 23 43.688 18.057 15.980 1.00 0.00 C ATOM 337 OD1 ASP A 23 43.113 17.863 14.888 1.00 0.00 O ATOM 338 OD2 ASP A 23 43.695 19.179 16.531 1.00 0.00 O1- ATOM 339 OXT ASP A 23 47.106 15.617 15.681 1.00 0.00 O ATOM 0 H ASP A 23 42.822 15.267 16.269 1.00 0.00 H new ATOM 0 HA ASP A 23 44.918 16.009 14.688 1.00 0.00 H new ATOM 0 HB2 ASP A 23 43.910 16.584 17.515 1.00 0.00 H new ATOM 0 HB3 ASP A 23 45.413 17.334 17.018 1.00 0.00 H new TER 344 ASP A 23