USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 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+ -120:sc= -0.79 (180deg=-2.64!) USER MOD Single : A 5 HIS : no HD1:sc= -0.238 X(o=-0.24,f=-0.0016) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.947 K(o=0.95,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 158:sc= -0.661 (180deg=-1.33) USER MOD Single : A 19 LYS NZ :NH3+ -149:sc= -1.1 (180deg=-2.61!) USER MOD Single : A 22 SER OG : rot 46:sc= 0.51 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 10.462 -7.658 2.346 1.00 0.00 N ATOM 2 CA LEU A 1 11.731 -7.651 3.111 1.00 0.00 C ATOM 3 C LEU A 1 12.627 -6.503 2.654 1.00 0.00 C ATOM 4 O LEU A 1 13.844 -6.660 2.533 1.00 0.00 O ATOM 5 CB LEU A 1 12.476 -8.985 2.954 1.00 0.00 C ATOM 6 CG LEU A 1 12.000 -10.134 3.852 1.00 0.00 C ATOM 7 CD1 LEU A 1 10.596 -10.582 3.480 1.00 0.00 C ATOM 8 CD2 LEU A 1 12.969 -11.304 3.771 1.00 0.00 C ATOM 0 H1 LEU A 1 9.662 -7.545 3.000 1.00 0.00 H new ATOM 0 H2 LEU A 1 10.464 -6.874 1.663 1.00 0.00 H new ATOM 0 H3 LEU A 1 10.368 -8.560 1.837 1.00 0.00 H new ATOM 0 HA LEU A 1 11.484 -7.512 4.163 1.00 0.00 H new ATOM 0 HB2 LEU A 1 12.392 -9.304 1.915 1.00 0.00 H new ATOM 0 HB3 LEU A 1 13.534 -8.812 3.150 1.00 0.00 H new ATOM 0 HG LEU A 1 11.973 -9.768 4.878 1.00 0.00 H new ATOM 0 HD11 LEU A 1 10.289 -11.397 4.135 1.00 0.00 H new ATOM 0 HD12 LEU A 1 9.906 -9.746 3.592 1.00 0.00 H new ATOM 0 HD13 LEU A 1 10.586 -10.924 2.445 1.00 0.00 H new ATOM 0 HD21 LEU A 1 12.618 -12.112 4.413 1.00 0.00 H new ATOM 0 HD22 LEU A 1 13.027 -11.658 2.742 1.00 0.00 H new ATOM 0 HD23 LEU A 1 13.957 -10.982 4.100 1.00 0.00 H new ATOM 22 N ARG A 2 12.020 -5.350 2.399 1.00 0.00 N ATOM 23 CA ARG A 2 12.755 -4.170 1.970 1.00 0.00 C ATOM 24 C ARG A 2 11.993 -2.925 2.409 1.00 0.00 C ATOM 25 O ARG A 2 10.894 -3.040 2.954 1.00 0.00 O ATOM 26 CB ARG A 2 12.927 -4.165 0.448 1.00 0.00 C ATOM 27 CG ARG A 2 14.180 -3.447 -0.032 1.00 0.00 C ATOM 28 CD ARG A 2 15.437 -4.264 0.227 1.00 0.00 C ATOM 29 NE ARG A 2 15.523 -5.425 -0.658 1.00 0.00 N ATOM 30 CZ ARG A 2 16.474 -6.355 -0.582 1.00 0.00 C ATOM 31 NH1 ARG A 2 17.402 -6.288 0.364 1.00 0.00 N ATOM 32 NH2 ARG A 2 16.495 -7.355 -1.455 1.00 0.00 N ATOM 0 H ARG A 2 11.013 -5.209 2.483 1.00 0.00 H new ATOM 0 HA ARG A 2 13.745 -4.180 2.426 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.952 -5.195 0.092 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.055 -3.693 -0.004 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.094 -3.241 -1.099 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.262 -2.484 0.473 1.00 0.00 H new ATOM 0 HD2 ARG A 2 16.315 -3.634 0.086 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.447 -4.597 1.265 1.00 0.00 H new ATOM 0 HE ARG A 2 14.809 -5.529 -1.379 1.00 0.00 H new ATOM 0 HH11 ARG A 2 17.389 -5.522 1.037 1.00 0.00 H new ATOM 0 HH12 ARG A 2 18.128 -7.003 0.418 1.00 0.00 H new ATOM 0 HH21 ARG A 2 15.783 -7.411 -2.184 1.00 0.00 H new ATOM 0 HH22 ARG A 2 17.223 -8.067 -1.397 1.00 0.00 H new ATOM 46 N LEU A 3 12.546 -1.747 2.177 1.00 0.00 N ATOM 47 CA LEU A 3 11.874 -0.524 2.583 1.00 0.00 C ATOM 48 C LEU A 3 10.837 -0.085 1.558 1.00 0.00 C ATOM 49 O LEU A 3 9.638 -0.175 1.801 1.00 0.00 O ATOM 50 CB LEU A 3 12.885 0.599 2.824 1.00 0.00 C ATOM 51 CG LEU A 3 12.267 1.953 3.178 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.356 1.820 4.387 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.354 2.985 3.435 1.00 0.00 C ATOM 0 H LEU A 3 13.446 -1.611 1.716 1.00 0.00 H new ATOM 0 HA LEU A 3 11.354 -0.736 3.517 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.555 0.299 3.630 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.496 0.717 1.929 1.00 0.00 H new ATOM 0 HG LEU A 3 11.668 2.292 2.333 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.924 2.792 4.626 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.557 1.113 4.164 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.932 1.460 5.239 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.896 3.942 3.685 1.00 0.00 H new ATOM 0 HD22 LEU A 3 13.980 2.655 4.264 1.00 0.00 H new ATOM 0 HD23 LEU A 3 13.966 3.099 2.540 1.00 0.00 H new ATOM 65 N ILE A 4 11.312 0.362 0.412 1.00 0.00 N ATOM 66 CA ILE A 4 10.457 0.941 -0.623 1.00 0.00 C ATOM 67 C ILE A 4 9.381 -0.033 -1.098 1.00 0.00 C ATOM 68 O ILE A 4 8.249 0.365 -1.382 1.00 0.00 O ATOM 69 CB ILE A 4 11.313 1.413 -1.812 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.133 2.635 -1.399 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.458 1.717 -3.035 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.295 3.852 -1.070 1.00 0.00 C ATOM 0 H ILE A 4 12.301 0.337 0.165 1.00 0.00 H new ATOM 0 HA ILE A 4 9.944 1.796 -0.182 1.00 0.00 H new ATOM 0 HB ILE A 4 11.990 0.606 -2.091 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.739 2.377 -0.530 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.822 2.887 -2.205 1.00 0.00 H new ATOM 0 HG21 ILE A 4 11.098 2.047 -3.853 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.920 0.818 -3.335 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.744 2.504 -2.793 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.948 4.677 -0.786 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.709 4.137 -1.944 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.624 3.619 -0.243 1.00 0.00 H new ATOM 84 N HIS A 5 9.721 -1.311 -1.133 1.00 0.00 N ATOM 85 CA HIS A 5 8.792 -2.332 -1.615 1.00 0.00 C ATOM 86 C HIS A 5 7.697 -2.564 -0.586 1.00 0.00 C ATOM 87 O HIS A 5 6.627 -3.089 -0.895 1.00 0.00 O ATOM 88 CB HIS A 5 9.533 -3.638 -1.920 1.00 0.00 C ATOM 89 CG HIS A 5 10.627 -3.468 -2.926 1.00 0.00 C ATOM 90 ND1 HIS A 5 10.554 -3.927 -4.222 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.829 -2.860 -2.812 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.666 -3.606 -4.862 1.00 0.00 C ATOM 93 NE2 HIS A 5 12.455 -2.959 -4.026 1.00 0.00 N ATOM 0 H HIS A 5 10.628 -1.670 -0.836 1.00 0.00 H new ATOM 0 HA HIS A 5 8.335 -1.981 -2.540 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.955 -4.034 -0.996 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.820 -4.376 -2.288 1.00 0.00 H new ATOM 0 HD2 HIS A 5 12.223 -2.384 -1.926 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.890 -3.835 -5.893 1.00 0.00 H new ATOM 0 HE2 HIS A 5 13.381 -2.592 -4.248 1.00 0.00 H new ATOM 102 N ALA A 6 7.980 -2.151 0.638 1.00 0.00 N ATOM 103 CA ALA A 6 7.016 -2.195 1.714 1.00 0.00 C ATOM 104 C ALA A 6 6.250 -0.884 1.748 1.00 0.00 C ATOM 105 O ALA A 6 5.048 -0.852 2.001 1.00 0.00 O ATOM 106 CB ALA A 6 7.732 -2.430 3.032 1.00 0.00 C ATOM 0 H ALA A 6 8.889 -1.775 0.910 1.00 0.00 H new ATOM 0 HA ALA A 6 6.314 -3.013 1.552 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.003 -2.463 3.841 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.270 -3.377 2.990 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.438 -1.619 3.212 1.00 0.00 H new ATOM 112 N VAL A 7 6.975 0.194 1.482 1.00 0.00 N ATOM 113 CA VAL A 7 6.419 1.536 1.440 1.00 0.00 C ATOM 114 C VAL A 7 5.291 1.647 0.433 1.00 0.00 C ATOM 115 O VAL A 7 4.167 1.995 0.780 1.00 0.00 O ATOM 116 CB VAL A 7 7.508 2.571 1.085 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.903 3.882 0.595 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.408 2.808 2.279 1.00 0.00 C ATOM 0 H VAL A 7 7.976 0.159 1.288 1.00 0.00 H new ATOM 0 HA VAL A 7 6.024 1.743 2.434 1.00 0.00 H new ATOM 0 HB VAL A 7 8.103 2.165 0.267 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.702 4.584 0.355 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.304 3.696 -0.296 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.270 4.305 1.375 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.173 3.540 2.019 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.815 3.184 3.113 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.885 1.871 2.567 1.00 0.00 H new ATOM 128 N ARG A 8 5.602 1.342 -0.812 1.00 0.00 N ATOM 129 CA ARG A 8 4.665 1.543 -1.898 1.00 0.00 C ATOM 130 C ARG A 8 3.404 0.714 -1.709 1.00 0.00 C ATOM 131 O ARG A 8 2.299 1.211 -1.900 1.00 0.00 O ATOM 132 CB ARG A 8 5.347 1.231 -3.222 1.00 0.00 C ATOM 133 CG ARG A 8 6.473 2.201 -3.539 1.00 0.00 C ATOM 134 CD ARG A 8 7.144 1.865 -4.861 1.00 0.00 C ATOM 135 NE ARG A 8 6.220 1.978 -5.989 1.00 0.00 N ATOM 136 CZ ARG A 8 6.107 1.069 -6.958 1.00 0.00 C ATOM 137 NH1 ARG A 8 6.862 -0.022 -6.949 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.237 1.256 -7.943 1.00 0.00 N ATOM 0 H ARG A 8 6.501 0.952 -1.096 1.00 0.00 H new ATOM 0 HA ARG A 8 4.353 2.587 -1.903 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.744 0.216 -3.193 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.609 1.262 -4.023 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.079 3.217 -3.578 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.212 2.176 -2.738 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.991 2.533 -5.018 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.542 0.851 -4.818 1.00 0.00 H new ATOM 0 HE ARG A 8 5.624 2.805 -6.038 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.535 -0.170 -6.197 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.769 -0.712 -7.694 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.656 2.094 -7.958 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.150 0.561 -8.685 1.00 0.00 H new ATOM 152 N GLY A 9 3.567 -0.528 -1.285 1.00 0.00 N ATOM 153 CA GLY A 9 2.414 -1.376 -1.033 1.00 0.00 C ATOM 154 C GLY A 9 1.668 -0.969 0.221 1.00 0.00 C ATOM 155 O GLY A 9 0.550 -1.418 0.463 1.00 0.00 O ATOM 0 H GLY A 9 4.471 -0.966 -1.110 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.738 -1.330 -1.887 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.740 -2.412 -0.940 1.00 0.00 H new ATOM 159 N TYR A 10 2.288 -0.108 1.010 1.00 0.00 N ATOM 160 CA TYR A 10 1.701 0.375 2.244 1.00 0.00 C ATOM 161 C TYR A 10 0.688 1.487 1.968 1.00 0.00 C ATOM 162 O TYR A 10 -0.491 1.348 2.288 1.00 0.00 O ATOM 163 CB TYR A 10 2.821 0.847 3.184 1.00 0.00 C ATOM 164 CG TYR A 10 2.442 1.948 4.145 1.00 0.00 C ATOM 165 CD1 TYR A 10 2.894 3.240 3.928 1.00 0.00 C ATOM 166 CD2 TYR A 10 1.653 1.705 5.261 1.00 0.00 C ATOM 167 CE1 TYR A 10 2.572 4.263 4.790 1.00 0.00 C ATOM 168 CE2 TYR A 10 1.322 2.726 6.131 1.00 0.00 C ATOM 169 CZ TYR A 10 1.787 4.004 5.892 1.00 0.00 C ATOM 170 OH TYR A 10 1.465 5.026 6.754 1.00 0.00 O ATOM 0 H TYR A 10 3.212 0.275 0.811 1.00 0.00 H new ATOM 0 HA TYR A 10 1.156 -0.435 2.729 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.173 -0.009 3.760 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.660 1.190 2.578 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.511 3.448 3.066 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.293 0.705 5.452 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.933 5.264 4.604 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.703 2.526 6.993 1.00 0.00 H new ATOM 0 HH TYR A 10 0.905 4.678 7.479 1.00 0.00 H new ATOM 180 N TRP A 11 1.134 2.577 1.352 1.00 0.00 N ATOM 181 CA TRP A 11 0.264 3.733 1.172 1.00 0.00 C ATOM 182 C TRP A 11 -0.681 3.559 -0.015 1.00 0.00 C ATOM 183 O TRP A 11 -1.836 3.978 0.051 1.00 0.00 O ATOM 184 CB TRP A 11 1.067 5.040 1.060 1.00 0.00 C ATOM 185 CG TRP A 11 2.018 5.121 -0.098 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.262 4.572 -0.179 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.815 5.835 -1.323 1.00 0.00 C ATOM 188 NE1 TRP A 11 3.839 4.884 -1.384 1.00 0.00 N ATOM 189 CE2 TRP A 11 2.974 5.663 -2.102 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.766 6.599 -1.838 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.112 6.226 -3.367 1.00 0.00 C ATOM 192 CZ3 TRP A 11 0.905 7.163 -3.094 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.071 6.973 -3.845 1.00 0.00 C ATOM 0 H TRP A 11 2.076 2.684 0.975 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.353 3.803 2.068 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.365 5.871 0.989 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.633 5.178 1.982 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.727 3.977 0.593 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.763 4.584 -1.694 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.138 6.747 -1.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.009 6.078 -3.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.102 7.759 -3.501 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.150 7.426 -4.822 1.00 0.00 H new ATOM 204 N LEU A 12 -0.214 2.911 -1.078 1.00 0.00 N ATOM 205 CA LEU A 12 -1.046 2.703 -2.261 1.00 0.00 C ATOM 206 C LEU A 12 -2.247 1.827 -1.945 1.00 0.00 C ATOM 207 O LEU A 12 -3.273 1.907 -2.613 1.00 0.00 O ATOM 208 CB LEU A 12 -0.229 2.072 -3.387 1.00 0.00 C ATOM 209 CG LEU A 12 0.871 2.962 -3.953 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.767 2.175 -4.896 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.264 4.153 -4.671 1.00 0.00 C ATOM 0 H LEU A 12 0.727 2.524 -1.146 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.408 3.679 -2.584 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.222 1.151 -3.018 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.905 1.794 -4.196 1.00 0.00 H new ATOM 0 HG LEU A 12 1.481 3.325 -3.126 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.545 2.829 -5.289 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.227 1.348 -4.355 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.172 1.783 -5.721 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.060 4.781 -5.071 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.367 3.803 -5.488 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.338 4.732 -3.971 1.00 0.00 H new ATOM 223 N THR A 13 -2.106 0.981 -0.938 1.00 0.00 N ATOM 224 CA THR A 13 -3.186 0.095 -0.527 1.00 0.00 C ATOM 225 C THR A 13 -4.044 0.734 0.572 1.00 0.00 C ATOM 226 O THR A 13 -5.156 0.284 0.849 1.00 0.00 O ATOM 227 CB THR A 13 -2.627 -1.255 -0.028 1.00 0.00 C ATOM 228 OG1 THR A 13 -3.526 -2.321 -0.365 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.411 -1.241 1.478 1.00 0.00 C ATOM 0 H THR A 13 -1.252 0.888 -0.388 1.00 0.00 H new ATOM 0 HA THR A 13 -3.814 -0.079 -1.401 1.00 0.00 H new ATOM 0 HB THR A 13 -1.666 -1.414 -0.518 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.160 -3.172 -0.045 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.017 -2.206 1.798 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.701 -0.455 1.736 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.360 -1.052 1.980 1.00 0.00 H new ATOM 237 N ASN A 14 -3.525 1.789 1.186 1.00 0.00 N ATOM 238 CA ASN A 14 -4.163 2.376 2.361 1.00 0.00 C ATOM 239 C ASN A 14 -4.969 3.624 2.030 1.00 0.00 C ATOM 240 O ASN A 14 -6.148 3.709 2.365 1.00 0.00 O ATOM 241 CB ASN A 14 -3.118 2.728 3.411 1.00 0.00 C ATOM 242 CG ASN A 14 -3.076 1.736 4.556 1.00 0.00 C ATOM 243 OD1 ASN A 14 -3.823 1.853 5.527 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.189 0.761 4.460 1.00 0.00 N ATOM 0 H ASN A 14 -2.667 2.256 0.893 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.851 1.624 2.746 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.136 2.772 2.939 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.327 3.722 3.806 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.106 0.072 5.207 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.587 0.698 3.639 1.00 0.00 H new ATOM 251 N LYS A 15 -4.321 4.592 1.380 1.00 0.00 N ATOM 252 CA LYS A 15 -4.944 5.889 1.098 1.00 0.00 C ATOM 253 C LYS A 15 -6.192 5.699 0.257 1.00 0.00 C ATOM 254 O LYS A 15 -7.169 6.435 0.384 1.00 0.00 O ATOM 255 CB LYS A 15 -3.961 6.798 0.357 1.00 0.00 C ATOM 256 CG LYS A 15 -2.570 6.802 0.960 1.00 0.00 C ATOM 257 CD LYS A 15 -2.553 7.375 2.370 1.00 0.00 C ATOM 258 CE LYS A 15 -2.338 8.882 2.382 1.00 0.00 C ATOM 259 NZ LYS A 15 -3.447 9.632 1.736 1.00 0.00 N ATOM 0 H LYS A 15 -3.364 4.504 1.038 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.218 6.354 2.045 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.897 6.479 -0.683 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.351 7.816 0.355 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.182 5.784 0.979 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.903 7.385 0.325 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.495 7.141 2.865 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.762 6.893 2.945 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.230 9.220 3.413 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.404 9.114 1.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.452 10.612 2.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.312 9.631 0.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.354 9.178 1.967 1.00 0.00 H new ATOM 273 N VAL A 16 -6.124 4.701 -0.602 1.00 0.00 N ATOM 274 CA VAL A 16 -7.228 4.305 -1.450 1.00 0.00 C ATOM 275 C VAL A 16 -8.420 3.826 -0.617 1.00 0.00 C ATOM 276 O VAL A 16 -8.352 2.795 0.056 1.00 0.00 O ATOM 277 CB VAL A 16 -6.776 3.186 -2.411 1.00 0.00 C ATOM 278 CG1 VAL A 16 -6.063 2.084 -1.634 1.00 0.00 C ATOM 279 CG2 VAL A 16 -7.957 2.629 -3.197 1.00 0.00 C ATOM 0 H VAL A 16 -5.286 4.134 -0.731 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.543 5.175 -2.027 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.075 3.609 -3.131 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.748 1.299 -2.322 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.189 2.499 -1.133 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.742 1.665 -0.891 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.610 1.842 -3.866 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.693 2.219 -2.506 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.414 3.427 -3.782 1.00 0.00 H new ATOM 289 N PRO A 17 -9.518 4.587 -0.626 1.00 0.00 N ATOM 290 CA PRO A 17 -10.740 4.180 0.050 1.00 0.00 C ATOM 291 C PRO A 17 -11.399 3.013 -0.664 1.00 0.00 C ATOM 292 O PRO A 17 -11.813 3.125 -1.821 1.00 0.00 O ATOM 293 CB PRO A 17 -11.623 5.429 -0.014 1.00 0.00 C ATOM 294 CG PRO A 17 -11.112 6.204 -1.179 1.00 0.00 C ATOM 295 CD PRO A 17 -9.643 5.899 -1.276 1.00 0.00 C ATOM 0 HA PRO A 17 -10.562 3.838 1.070 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.672 5.164 -0.146 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -11.554 6.009 0.906 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -11.630 5.917 -2.094 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -11.279 7.272 -1.039 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.308 5.866 -2.313 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -9.042 6.655 -0.771 1.00 0.00 H new ATOM 303 N ILE A 18 -11.499 1.898 0.029 1.00 0.00 N ATOM 304 CA ILE A 18 -12.114 0.702 -0.529 1.00 0.00 C ATOM 305 C ILE A 18 -13.593 0.656 -0.167 1.00 0.00 C ATOM 306 O ILE A 18 -14.093 -0.324 0.386 1.00 0.00 O ATOM 307 CB ILE A 18 -11.399 -0.583 -0.048 1.00 0.00 C ATOM 308 CG1 ILE A 18 -11.250 -0.589 1.479 1.00 0.00 C ATOM 309 CG2 ILE A 18 -10.037 -0.706 -0.719 1.00 0.00 C ATOM 310 CD1 ILE A 18 -10.586 -1.835 2.024 1.00 0.00 C ATOM 0 H ILE A 18 -11.162 1.790 0.986 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.013 0.748 -1.613 1.00 0.00 H new ATOM 0 HB ILE A 18 -12.008 -1.442 -0.329 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.669 0.282 1.781 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -12.237 -0.487 1.931 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -9.542 -1.614 -0.374 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -10.167 -0.752 -1.800 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -9.426 0.160 -0.464 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -10.516 -1.765 3.110 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -11.177 -2.710 1.754 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.586 -1.928 1.602 1.00 0.00 H new ATOM 322 N LYS A 19 -14.289 1.737 -0.487 1.00 0.00 N ATOM 323 CA LYS A 19 -15.681 1.894 -0.094 1.00 0.00 C ATOM 324 C LYS A 19 -16.618 1.814 -1.294 1.00 0.00 C ATOM 325 O LYS A 19 -17.820 1.608 -1.133 1.00 0.00 O ATOM 326 CB LYS A 19 -15.865 3.227 0.633 1.00 0.00 C ATOM 327 CG LYS A 19 -15.003 3.352 1.881 1.00 0.00 C ATOM 328 CD LYS A 19 -15.178 4.697 2.577 1.00 0.00 C ATOM 329 CE LYS A 19 -16.397 4.730 3.491 1.00 0.00 C ATOM 330 NZ LYS A 19 -17.684 4.642 2.749 1.00 0.00 N ATOM 0 H LYS A 19 -13.911 2.521 -1.019 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.937 1.074 0.577 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.625 4.042 -0.050 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.913 3.341 0.910 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.256 2.551 2.576 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.955 3.220 1.610 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.285 4.919 3.161 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.270 5.481 1.826 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.335 3.904 4.199 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.382 5.651 4.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -18.419 5.166 3.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.567 5.053 1.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.967 3.645 2.661 1.00 0.00 H new ATOM 344 N ARG A 20 -16.071 1.967 -2.493 1.00 0.00 N ATOM 345 CA ARG A 20 -16.885 1.905 -3.701 1.00 0.00 C ATOM 346 C ARG A 20 -16.986 0.472 -4.201 1.00 0.00 C ATOM 347 O ARG A 20 -15.976 -0.219 -4.337 1.00 0.00 O ATOM 348 CB ARG A 20 -16.324 2.786 -4.826 1.00 0.00 C ATOM 349 CG ARG A 20 -16.389 4.281 -4.556 1.00 0.00 C ATOM 350 CD ARG A 20 -15.203 4.766 -3.743 1.00 0.00 C ATOM 351 NE ARG A 20 -15.296 6.197 -3.460 1.00 0.00 N ATOM 352 CZ ARG A 20 -14.267 7.043 -3.500 1.00 0.00 C ATOM 353 NH1 ARG A 20 -13.056 6.612 -3.834 1.00 0.00 N ATOM 354 NH2 ARG A 20 -14.454 8.326 -3.215 1.00 0.00 N ATOM 0 H ARG A 20 -15.078 2.133 -2.655 1.00 0.00 H new ATOM 0 HA ARG A 20 -17.873 2.280 -3.433 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -15.285 2.508 -5.003 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -16.872 2.572 -5.744 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -16.423 4.819 -5.503 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -17.312 4.513 -4.024 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -15.152 4.211 -2.806 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.280 4.561 -4.286 1.00 0.00 H new ATOM 0 HE ARG A 20 -16.212 6.574 -3.215 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.909 5.629 -4.062 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.272 7.264 -3.863 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -15.384 8.663 -2.966 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.668 8.975 -3.245 1.00 0.00 H new ATOM 368 N PRO A 21 -18.206 0.003 -4.482 1.00 0.00 N ATOM 369 CA PRO A 21 -18.432 -1.318 -5.049 1.00 0.00 C ATOM 370 C PRO A 21 -18.385 -1.288 -6.573 1.00 0.00 C ATOM 371 O PRO A 21 -19.046 -2.077 -7.250 1.00 0.00 O ATOM 372 CB PRO A 21 -19.833 -1.656 -4.551 1.00 0.00 C ATOM 373 CG PRO A 21 -20.535 -0.339 -4.462 1.00 0.00 C ATOM 374 CD PRO A 21 -19.474 0.718 -4.255 1.00 0.00 C ATOM 0 HA PRO A 21 -17.676 -2.047 -4.757 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -20.344 -2.331 -5.237 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -19.799 -2.152 -3.581 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -21.102 -0.143 -5.372 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -21.247 -0.337 -3.636 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -19.595 1.546 -4.953 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -19.520 1.138 -3.250 1.00 0.00 H new ATOM 382 N SER A 22 -17.591 -0.366 -7.094 1.00 0.00 N ATOM 383 CA SER A 22 -17.455 -0.171 -8.527 1.00 0.00 C ATOM 384 C SER A 22 -16.162 0.588 -8.827 1.00 0.00 C ATOM 385 O SER A 22 -16.174 1.836 -8.768 1.00 0.00 O ATOM 386 CB SER A 22 -18.676 0.585 -9.071 1.00 0.00 C ATOM 387 OG SER A 22 -18.906 1.779 -8.340 1.00 0.00 O ATOM 388 OXT SER A 22 -15.133 -0.070 -9.095 1.00 0.00 O ATOM 0 H SER A 22 -17.022 0.269 -6.534 1.00 0.00 H new ATOM 0 HA SER A 22 -17.406 -1.141 -9.022 1.00 0.00 H new ATOM 0 HB2 SER A 22 -18.521 0.824 -10.123 1.00 0.00 H new ATOM 0 HB3 SER A 22 -19.557 -0.054 -9.016 1.00 0.00 H new ATOM 0 HG SER A 22 -18.059 2.258 -8.222 1.00 0.00 H new TER 394 SER A 22