USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 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 LEU N :NH3+ -121:sc= -0.0104 (180deg=-0.0555) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -91:sc= 1.26 USER MOD Single : A 14 ASN : amide:sc= 1.23 K(o=1.2,f=-0.27) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= -0.0647 (180deg=-0.358) USER MOD Single : A 22 SER OG : rot 57:sc= 0.156 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -11.771 8.297 0.656 1.00 0.00 N ATOM 2 CA LEU A 1 -12.985 8.057 1.470 1.00 0.00 C ATOM 3 C LEU A 1 -13.662 6.749 1.067 1.00 0.00 C ATOM 4 O LEU A 1 -14.842 6.726 0.706 1.00 0.00 O ATOM 5 CB LEU A 1 -13.968 9.221 1.318 1.00 0.00 C ATOM 6 CG LEU A 1 -13.476 10.569 1.851 1.00 0.00 C ATOM 7 CD1 LEU A 1 -14.520 11.642 1.607 1.00 0.00 C ATOM 8 CD2 LEU A 1 -13.152 10.474 3.334 1.00 0.00 C ATOM 0 H1 LEU A 1 -10.943 8.371 1.281 1.00 0.00 H new ATOM 0 H2 LEU A 1 -11.635 7.507 -0.006 1.00 0.00 H new ATOM 0 H3 LEU A 1 -11.881 9.182 0.121 1.00 0.00 H new ATOM 0 HA LEU A 1 -12.681 7.982 2.514 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -14.211 9.334 0.261 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -14.894 8.962 1.832 1.00 0.00 H new ATOM 0 HG LEU A 1 -12.564 10.839 1.318 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -14.158 12.596 1.991 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -14.709 11.729 0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -15.445 11.373 2.118 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -12.804 11.443 3.693 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -14.047 10.183 3.884 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -12.372 9.728 3.489 1.00 0.00 H new ATOM 22 N ARG A 2 -12.909 5.661 1.120 1.00 0.00 N ATOM 23 CA ARG A 2 -13.443 4.344 0.823 1.00 0.00 C ATOM 24 C ARG A 2 -12.492 3.286 1.338 1.00 0.00 C ATOM 25 O ARG A 2 -11.286 3.358 1.113 1.00 0.00 O ATOM 26 CB ARG A 2 -13.631 4.155 -0.676 1.00 0.00 C ATOM 27 CG ARG A 2 -14.579 3.019 -1.033 1.00 0.00 C ATOM 28 CD ARG A 2 -16.043 3.404 -0.831 1.00 0.00 C ATOM 29 NE ARG A 2 -16.350 3.792 0.550 1.00 0.00 N ATOM 30 CZ ARG A 2 -17.080 3.052 1.389 1.00 0.00 C ATOM 31 NH1 ARG A 2 -17.524 1.859 1.017 1.00 0.00 N ATOM 32 NH2 ARG A 2 -17.356 3.501 2.606 1.00 0.00 N ATOM 0 H ARG A 2 -11.920 5.667 1.368 1.00 0.00 H new ATOM 0 HA ARG A 2 -14.413 4.251 1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -14.010 5.082 -1.106 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.660 3.965 -1.134 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -14.421 2.729 -2.072 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -14.346 2.148 -0.420 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -16.291 4.230 -1.498 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -16.676 2.564 -1.115 1.00 0.00 H new ATOM 0 HE ARG A 2 -15.984 4.681 0.890 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -17.308 1.502 0.086 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -18.081 1.298 1.662 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -17.011 4.414 2.903 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -17.914 2.934 3.245 1.00 0.00 H new ATOM 46 N LEU A 3 -13.052 2.301 2.021 1.00 0.00 N ATOM 47 CA LEU A 3 -12.265 1.246 2.637 1.00 0.00 C ATOM 48 C LEU A 3 -11.449 0.461 1.629 1.00 0.00 C ATOM 49 O LEU A 3 -10.377 -0.035 1.959 1.00 0.00 O ATOM 50 CB LEU A 3 -13.148 0.300 3.450 1.00 0.00 C ATOM 51 CG LEU A 3 -14.604 0.148 2.981 1.00 0.00 C ATOM 52 CD1 LEU A 3 -14.693 -0.571 1.645 1.00 0.00 C ATOM 53 CD2 LEU A 3 -15.414 -0.593 4.024 1.00 0.00 C ATOM 0 H LEU A 3 -14.058 2.210 2.163 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.564 1.742 3.309 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.684 -0.686 3.448 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.157 0.646 4.484 1.00 0.00 H new ATOM 0 HG LEU A 3 -15.014 1.149 2.848 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.738 -0.659 1.348 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.147 -0.005 0.890 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -14.257 -1.566 1.738 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -16.444 -0.695 3.681 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.985 -1.582 4.182 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.397 -0.036 4.961 1.00 0.00 H new ATOM 65 N ILE A 4 -11.951 0.347 0.411 1.00 0.00 N ATOM 66 CA ILE A 4 -11.207 -0.324 -0.641 1.00 0.00 C ATOM 67 C ILE A 4 -9.885 0.395 -0.882 1.00 0.00 C ATOM 68 O ILE A 4 -8.832 -0.233 -0.965 1.00 0.00 O ATOM 69 CB ILE A 4 -12.006 -0.399 -1.961 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.311 -1.168 -1.752 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.173 -1.049 -3.061 1.00 0.00 C ATOM 72 CD1 ILE A 4 -13.120 -2.575 -1.224 1.00 0.00 C ATOM 0 H ILE A 4 -12.862 0.707 0.128 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.020 -1.345 -0.308 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.248 0.617 -2.273 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.941 -0.613 -1.057 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.848 -1.216 -2.699 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.755 -1.091 -3.981 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.271 -0.461 -3.229 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -10.897 -2.059 -2.759 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.092 -3.053 -1.103 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.518 -3.149 -1.928 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.612 -2.536 -0.260 1.00 0.00 H new ATOM 84 N HIS A 5 -9.946 1.718 -0.946 1.00 0.00 N ATOM 85 CA HIS A 5 -8.748 2.527 -1.128 1.00 0.00 C ATOM 86 C HIS A 5 -7.884 2.485 0.126 1.00 0.00 C ATOM 87 O HIS A 5 -6.661 2.553 0.049 1.00 0.00 O ATOM 88 CB HIS A 5 -9.109 3.979 -1.456 1.00 0.00 C ATOM 89 CG HIS A 5 -9.657 4.184 -2.833 1.00 0.00 C ATOM 90 ND1 HIS A 5 -8.988 4.891 -3.805 1.00 0.00 N ATOM 91 CD2 HIS A 5 -10.829 3.801 -3.390 1.00 0.00 C ATOM 92 CE1 HIS A 5 -9.723 4.937 -4.895 1.00 0.00 C ATOM 93 NE2 HIS A 5 -10.847 4.283 -4.672 1.00 0.00 N ATOM 0 H HIS A 5 -10.811 2.254 -0.875 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.188 2.110 -1.965 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.842 4.331 -0.730 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.220 4.598 -1.336 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.606 3.223 -2.912 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.452 5.428 -5.818 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.604 4.157 -5.343 1.00 0.00 H new ATOM 102 N ALA A 6 -8.534 2.342 1.280 1.00 0.00 N ATOM 103 CA ALA A 6 -7.837 2.342 2.557 1.00 0.00 C ATOM 104 C ALA A 6 -7.004 1.078 2.734 1.00 0.00 C ATOM 105 O ALA A 6 -5.863 1.138 3.194 1.00 0.00 O ATOM 106 CB ALA A 6 -8.828 2.485 3.700 1.00 0.00 C ATOM 0 H ALA A 6 -9.545 2.225 1.353 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.159 3.195 2.568 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.292 2.483 4.649 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.374 3.422 3.593 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.530 1.652 3.679 1.00 0.00 H new ATOM 112 N VAL A 7 -7.575 -0.066 2.373 1.00 0.00 N ATOM 113 CA VAL A 7 -6.877 -1.332 2.520 1.00 0.00 C ATOM 114 C VAL A 7 -5.899 -1.558 1.364 1.00 0.00 C ATOM 115 O VAL A 7 -4.797 -2.061 1.578 1.00 0.00 O ATOM 116 CB VAL A 7 -7.859 -2.522 2.643 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.755 -2.626 1.423 1.00 0.00 C ATOM 118 CG2 VAL A 7 -7.104 -3.824 2.869 1.00 0.00 C ATOM 0 H VAL A 7 -8.513 -0.140 1.979 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.308 -1.278 3.448 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.495 -2.339 3.509 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.433 -3.471 1.540 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.334 -1.709 1.318 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.143 -2.773 0.533 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.814 -4.647 2.952 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.434 -4.007 2.029 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.522 -3.752 3.788 1.00 0.00 H new ATOM 128 N ARG A 8 -6.286 -1.172 0.148 1.00 0.00 N ATOM 129 CA ARG A 8 -5.400 -1.296 -1.000 1.00 0.00 C ATOM 130 C ARG A 8 -4.180 -0.407 -0.827 1.00 0.00 C ATOM 131 O ARG A 8 -3.048 -0.891 -0.827 1.00 0.00 O ATOM 132 CB ARG A 8 -6.122 -0.946 -2.304 1.00 0.00 C ATOM 133 CG ARG A 8 -6.681 -2.150 -3.045 1.00 0.00 C ATOM 134 CD ARG A 8 -7.763 -2.864 -2.252 1.00 0.00 C ATOM 135 NE ARG A 8 -8.275 -4.035 -2.963 1.00 0.00 N ATOM 136 CZ ARG A 8 -9.268 -4.806 -2.522 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.861 -4.538 -1.365 1.00 0.00 N ATOM 138 NH2 ARG A 8 -9.664 -5.850 -3.239 1.00 0.00 N ATOM 0 H ARG A 8 -7.201 -0.774 -0.063 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.079 -2.336 -1.059 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.938 -0.258 -2.082 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.430 -0.418 -2.960 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.089 -1.827 -4.003 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.872 -2.848 -3.262 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.362 -3.172 -1.286 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.582 -2.174 -2.052 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.844 -4.277 -3.855 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.557 -3.739 -0.809 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.621 -5.131 -1.032 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.208 -6.061 -4.127 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.424 -6.441 -2.902 1.00 0.00 H new ATOM 152 N GLY A 9 -4.422 0.888 -0.648 1.00 0.00 N ATOM 153 CA GLY A 9 -3.339 1.835 -0.463 1.00 0.00 C ATOM 154 C GLY A 9 -2.452 1.464 0.705 1.00 0.00 C ATOM 155 O GLY A 9 -1.266 1.786 0.724 1.00 0.00 O ATOM 0 H GLY A 9 -5.355 1.300 -0.628 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.740 1.882 -1.372 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.752 2.831 -0.302 1.00 0.00 H new ATOM 159 N TYR A 10 -3.030 0.775 1.680 1.00 0.00 N ATOM 160 CA TYR A 10 -2.281 0.273 2.819 1.00 0.00 C ATOM 161 C TYR A 10 -1.140 -0.641 2.368 1.00 0.00 C ATOM 162 O TYR A 10 0.030 -0.308 2.543 1.00 0.00 O ATOM 163 CB TYR A 10 -3.222 -0.460 3.785 1.00 0.00 C ATOM 164 CG TYR A 10 -2.531 -1.414 4.733 1.00 0.00 C ATOM 165 CD1 TYR A 10 -1.593 -0.964 5.657 1.00 0.00 C ATOM 166 CD2 TYR A 10 -2.821 -2.771 4.700 1.00 0.00 C ATOM 167 CE1 TYR A 10 -0.961 -1.843 6.514 1.00 0.00 C ATOM 168 CE2 TYR A 10 -2.196 -3.654 5.555 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.268 -3.187 6.460 1.00 0.00 C ATOM 170 OH TYR A 10 -0.638 -4.070 7.306 1.00 0.00 O ATOM 0 H TYR A 10 -4.025 0.551 1.702 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.836 1.120 3.341 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.770 0.279 4.369 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.958 -1.015 3.204 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.356 0.089 5.705 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.548 -3.141 3.993 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.231 -1.481 7.222 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.433 -4.707 5.515 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.970 -4.977 7.139 1.00 0.00 H new ATOM 180 N TRP A 11 -1.465 -1.776 1.763 1.00 0.00 N ATOM 181 CA TRP A 11 -0.435 -2.752 1.435 1.00 0.00 C ATOM 182 C TRP A 11 0.401 -2.301 0.241 1.00 0.00 C ATOM 183 O TRP A 11 1.580 -2.640 0.140 1.00 0.00 O ATOM 184 CB TRP A 11 -1.029 -4.148 1.208 1.00 0.00 C ATOM 185 CG TRP A 11 -1.953 -4.279 0.033 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.302 -4.091 0.029 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.597 -4.673 -1.296 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.808 -4.330 -1.224 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.781 -4.690 -2.056 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.392 -5.005 -1.917 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -2.793 -5.033 -3.405 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.404 -5.345 -3.255 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.597 -5.357 -3.987 1.00 0.00 C ATOM 0 H TRP A 11 -2.413 -2.040 1.494 1.00 0.00 H new ATOM 0 HA TRP A 11 0.231 -2.820 2.295 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.209 -4.855 1.083 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.570 -4.443 2.107 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.888 -3.797 0.887 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.789 -4.252 -1.492 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.534 -4.996 -1.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.712 -5.043 -3.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.522 -5.606 -3.745 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.573 -5.627 -5.032 1.00 0.00 H new ATOM 204 N LEU A 12 -0.199 -1.510 -0.637 1.00 0.00 N ATOM 205 CA LEU A 12 0.494 -1.000 -1.814 1.00 0.00 C ATOM 206 C LEU A 12 1.622 -0.045 -1.445 1.00 0.00 C ATOM 207 O LEU A 12 2.603 0.079 -2.164 1.00 0.00 O ATOM 208 CB LEU A 12 -0.490 -0.280 -2.728 1.00 0.00 C ATOM 209 CG LEU A 12 -1.519 -1.172 -3.408 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.597 -0.316 -4.047 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.850 -2.044 -4.455 1.00 0.00 C ATOM 0 H LEU A 12 -1.169 -1.206 -0.557 1.00 0.00 H new ATOM 0 HA LEU A 12 0.929 -1.857 -2.328 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.017 0.475 -2.144 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.074 0.248 -3.497 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.977 -1.820 -2.660 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.331 -0.958 -4.533 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.089 0.282 -3.280 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.146 0.344 -4.788 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.598 -2.677 -4.933 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.376 -1.412 -5.206 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.096 -2.670 -3.979 1.00 0.00 H new ATOM 223 N THR A 13 1.478 0.651 -0.342 1.00 0.00 N ATOM 224 CA THR A 13 2.506 1.585 0.073 1.00 0.00 C ATOM 225 C THR A 13 3.517 0.912 0.990 1.00 0.00 C ATOM 226 O THR A 13 4.555 1.482 1.328 1.00 0.00 O ATOM 227 CB THR A 13 1.886 2.811 0.759 1.00 0.00 C ATOM 228 OG1 THR A 13 1.041 2.393 1.840 1.00 0.00 O ATOM 229 CG2 THR A 13 1.071 3.612 -0.243 1.00 0.00 C ATOM 0 H THR A 13 0.671 0.592 0.279 1.00 0.00 H new ATOM 0 HA THR A 13 3.031 1.922 -0.820 1.00 0.00 H new ATOM 0 HB THR A 13 2.688 3.437 1.151 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.125 2.274 1.512 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.635 4.479 0.253 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.718 3.945 -1.055 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.275 2.987 -0.647 1.00 0.00 H new ATOM 237 N ASN A 14 3.196 -0.305 1.388 1.00 0.00 N ATOM 238 CA ASN A 14 4.030 -1.064 2.306 1.00 0.00 C ATOM 239 C ASN A 14 4.868 -2.106 1.583 1.00 0.00 C ATOM 240 O ASN A 14 6.096 -2.075 1.641 1.00 0.00 O ATOM 241 CB ASN A 14 3.150 -1.737 3.345 1.00 0.00 C ATOM 242 CG ASN A 14 2.877 -0.827 4.530 1.00 0.00 C ATOM 243 OD1 ASN A 14 3.602 -0.859 5.525 1.00 0.00 O ATOM 244 ND2 ASN A 14 1.846 -0.003 4.431 1.00 0.00 N ATOM 0 H ASN A 14 2.354 -0.795 1.087 1.00 0.00 H new ATOM 0 HA ASN A 14 4.718 -0.370 2.790 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.205 -2.029 2.886 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.632 -2.651 3.692 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.628 0.636 5.196 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.269 -0.007 3.590 1.00 0.00 H new ATOM 251 N LYS A 15 4.196 -3.024 0.898 1.00 0.00 N ATOM 252 CA LYS A 15 4.871 -4.127 0.221 1.00 0.00 C ATOM 253 C LYS A 15 5.662 -3.608 -0.962 1.00 0.00 C ATOM 254 O LYS A 15 6.679 -4.179 -1.357 1.00 0.00 O ATOM 255 CB LYS A 15 3.851 -5.160 -0.265 1.00 0.00 C ATOM 256 CG LYS A 15 2.882 -5.614 0.812 1.00 0.00 C ATOM 257 CD LYS A 15 3.606 -6.272 1.977 1.00 0.00 C ATOM 258 CE LYS A 15 2.638 -6.680 3.072 1.00 0.00 C ATOM 259 NZ LYS A 15 3.331 -7.345 4.207 1.00 0.00 N ATOM 0 H LYS A 15 3.181 -3.027 0.796 1.00 0.00 H new ATOM 0 HA LYS A 15 5.549 -4.601 0.931 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.286 -4.737 -1.095 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.383 -6.029 -0.652 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.312 -4.758 1.174 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.166 -6.316 0.385 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.147 -7.149 1.622 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.347 -5.583 2.383 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.109 -5.799 3.436 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.887 -7.354 2.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.634 -7.608 4.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.815 -8.200 3.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.030 -6.693 4.617 1.00 0.00 H new ATOM 273 N VAL A 16 5.172 -2.524 -1.519 1.00 0.00 N ATOM 274 CA VAL A 16 5.760 -1.924 -2.693 1.00 0.00 C ATOM 275 C VAL A 16 6.599 -0.719 -2.286 1.00 0.00 C ATOM 276 O VAL A 16 6.115 0.155 -1.565 1.00 0.00 O ATOM 277 CB VAL A 16 4.653 -1.477 -3.661 1.00 0.00 C ATOM 278 CG1 VAL A 16 5.149 -1.457 -5.098 1.00 0.00 C ATOM 279 CG2 VAL A 16 3.421 -2.365 -3.500 1.00 0.00 C ATOM 0 H VAL A 16 4.350 -2.032 -1.168 1.00 0.00 H new ATOM 0 HA VAL A 16 6.395 -2.658 -3.189 1.00 0.00 H new ATOM 0 HB VAL A 16 4.368 -0.455 -3.411 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.342 -1.137 -5.757 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.985 -0.763 -5.185 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.476 -2.457 -5.384 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.644 -2.038 -4.191 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.687 -3.400 -3.716 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.051 -2.292 -2.477 1.00 0.00 H new ATOM 289 N PRO A 17 7.872 -0.660 -2.706 1.00 0.00 N ATOM 290 CA PRO A 17 8.741 0.470 -2.389 1.00 0.00 C ATOM 291 C PRO A 17 8.315 1.733 -3.130 1.00 0.00 C ATOM 292 O PRO A 17 8.306 1.774 -4.360 1.00 0.00 O ATOM 293 CB PRO A 17 10.130 0.030 -2.856 1.00 0.00 C ATOM 294 CG PRO A 17 10.011 -1.418 -3.214 1.00 0.00 C ATOM 295 CD PRO A 17 8.561 -1.673 -3.513 1.00 0.00 C ATOM 0 HA PRO A 17 8.706 0.716 -1.328 1.00 0.00 H new ATOM 0 HB2 PRO A 17 10.456 0.618 -3.714 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.870 0.177 -2.069 1.00 0.00 H new ATOM 0 HG2 PRO A 17 10.631 -1.655 -4.078 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.353 -2.049 -2.393 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.342 -1.560 -4.575 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.263 -2.683 -3.232 1.00 0.00 H new ATOM 303 N ILE A 18 7.972 2.757 -2.371 1.00 0.00 N ATOM 304 CA ILE A 18 7.518 4.016 -2.937 1.00 0.00 C ATOM 305 C ILE A 18 8.293 5.169 -2.314 1.00 0.00 C ATOM 306 O ILE A 18 7.981 5.624 -1.214 1.00 0.00 O ATOM 307 CB ILE A 18 6.004 4.238 -2.714 1.00 0.00 C ATOM 308 CG1 ILE A 18 5.205 3.044 -3.246 1.00 0.00 C ATOM 309 CG2 ILE A 18 5.551 5.526 -3.391 1.00 0.00 C ATOM 310 CD1 ILE A 18 3.706 3.210 -3.130 1.00 0.00 C ATOM 0 H ILE A 18 7.999 2.742 -1.351 1.00 0.00 H new ATOM 0 HA ILE A 18 7.698 3.977 -4.011 1.00 0.00 H new ATOM 0 HB ILE A 18 5.821 4.327 -1.643 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.463 2.884 -4.293 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.505 2.148 -2.703 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.483 5.668 -3.225 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.099 6.370 -2.972 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.746 5.463 -4.461 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.210 2.324 -3.527 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.434 3.339 -2.082 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.392 4.086 -3.697 1.00 0.00 H new ATOM 322 N LYS A 19 9.315 5.618 -3.016 1.00 0.00 N ATOM 323 CA LYS A 19 10.169 6.689 -2.523 1.00 0.00 C ATOM 324 C LYS A 19 9.547 8.042 -2.824 1.00 0.00 C ATOM 325 O LYS A 19 9.709 8.998 -2.066 1.00 0.00 O ATOM 326 CB LYS A 19 11.567 6.606 -3.143 1.00 0.00 C ATOM 327 CG LYS A 19 12.330 5.340 -2.774 1.00 0.00 C ATOM 328 CD LYS A 19 11.917 4.139 -3.614 1.00 0.00 C ATOM 329 CE LYS A 19 12.336 4.291 -5.071 1.00 0.00 C ATOM 330 NZ LYS A 19 13.809 4.424 -5.220 1.00 0.00 N ATOM 0 H LYS A 19 9.578 5.258 -3.934 1.00 0.00 H new ATOM 0 HA LYS A 19 10.264 6.574 -1.443 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.477 6.661 -4.228 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.146 7.473 -2.827 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.399 5.515 -2.899 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.165 5.115 -1.720 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.365 3.236 -3.200 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.836 4.012 -3.559 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.992 3.426 -5.639 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.849 5.167 -5.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.074 4.254 -6.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.101 5.383 -4.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.284 3.728 -4.610 1.00 0.00 H new ATOM 344 N ARG A 20 8.832 8.114 -3.933 1.00 0.00 N ATOM 345 CA ARG A 20 8.170 9.348 -4.333 1.00 0.00 C ATOM 346 C ARG A 20 7.035 9.681 -3.362 1.00 0.00 C ATOM 347 O ARG A 20 6.222 8.819 -3.026 1.00 0.00 O ATOM 348 CB ARG A 20 7.638 9.240 -5.768 1.00 0.00 C ATOM 349 CG ARG A 20 6.564 8.180 -5.962 1.00 0.00 C ATOM 350 CD ARG A 20 6.014 8.201 -7.380 1.00 0.00 C ATOM 351 NE ARG A 20 5.432 9.500 -7.721 1.00 0.00 N ATOM 352 CZ ARG A 20 5.015 9.836 -8.940 1.00 0.00 C ATOM 353 NH1 ARG A 20 5.109 8.973 -9.942 1.00 0.00 N ATOM 354 NH2 ARG A 20 4.504 11.041 -9.152 1.00 0.00 N ATOM 0 H ARG A 20 8.694 7.333 -4.574 1.00 0.00 H new ATOM 0 HA ARG A 20 8.901 10.156 -4.303 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.235 10.208 -6.067 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.471 9.022 -6.436 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.979 7.196 -5.745 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.753 8.347 -5.253 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.813 7.966 -8.083 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.257 7.425 -7.487 1.00 0.00 H new ATOM 0 HE ARG A 20 5.340 10.192 -6.977 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.502 8.046 -9.781 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.788 9.236 -10.874 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.431 11.707 -8.383 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.183 11.302 -10.084 1.00 0.00 H new ATOM 368 N PRO A 21 6.989 10.932 -2.873 1.00 0.00 N ATOM 369 CA PRO A 21 5.932 11.388 -1.963 1.00 0.00 C ATOM 370 C PRO A 21 4.546 11.231 -2.580 1.00 0.00 C ATOM 371 O PRO A 21 4.223 11.884 -3.576 1.00 0.00 O ATOM 372 CB PRO A 21 6.249 12.870 -1.745 1.00 0.00 C ATOM 373 CG PRO A 21 7.689 13.018 -2.095 1.00 0.00 C ATOM 374 CD PRO A 21 7.965 11.998 -3.163 1.00 0.00 C ATOM 0 HA PRO A 21 5.913 10.808 -1.040 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.624 13.503 -2.375 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.063 13.165 -0.712 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.901 14.025 -2.454 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.321 12.850 -1.223 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.824 12.412 -4.161 1.00 0.00 H new ATOM 0 HD3 PRO A 21 8.990 11.630 -3.113 1.00 0.00 H new ATOM 382 N SER A 22 3.740 10.355 -2.001 1.00 0.00 N ATOM 383 CA SER A 22 2.414 10.083 -2.522 1.00 0.00 C ATOM 384 C SER A 22 1.342 10.539 -1.534 1.00 0.00 C ATOM 385 O SER A 22 1.024 11.747 -1.523 1.00 0.00 O ATOM 386 CB SER A 22 2.279 8.590 -2.817 1.00 0.00 C ATOM 387 OG SER A 22 3.363 8.137 -3.617 1.00 0.00 O ATOM 388 OXT SER A 22 0.823 9.697 -0.770 1.00 0.00 O ATOM 0 H SER A 22 3.984 9.820 -1.168 1.00 0.00 H new ATOM 0 HA SER A 22 2.273 10.642 -3.447 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.252 8.030 -1.882 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.337 8.399 -3.331 1.00 0.00 H new ATOM 0 HG SER A 22 4.209 8.338 -3.165 1.00 0.00 H new TER 394 SER A 22