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+ 163:sc= -1.4 (180deg=-2.21!) USER MOD Single : A 5 HIS : no HD1:sc= -0.365 X(o=-0.37,f=-0.0024) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 164:sc= 1.24 USER MOD Single : A 14 ASN : amide:sc= 1.18 K(o=1.2,f=-0.08) USER MOD Single : A 15 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00755) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= -0.115 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 10.086 -8.028 1.114 1.00 0.00 N ATOM 2 CA LEU A 1 11.314 -7.970 1.937 1.00 0.00 C ATOM 3 C LEU A 1 12.213 -6.816 1.484 1.00 0.00 C ATOM 4 O LEU A 1 13.315 -7.029 0.970 1.00 0.00 O ATOM 5 CB LEU A 1 12.081 -9.309 1.895 1.00 0.00 C ATOM 6 CG LEU A 1 12.534 -9.802 0.511 1.00 0.00 C ATOM 7 CD1 LEU A 1 13.703 -10.765 0.653 1.00 0.00 C ATOM 8 CD2 LEU A 1 11.394 -10.487 -0.230 1.00 0.00 C ATOM 0 H1 LEU A 1 9.635 -8.958 1.229 1.00 0.00 H new ATOM 0 H2 LEU A 1 9.428 -7.283 1.420 1.00 0.00 H new ATOM 0 H3 LEU A 1 10.331 -7.884 0.114 1.00 0.00 H new ATOM 0 HA LEU A 1 11.016 -7.790 2.970 1.00 0.00 H new ATOM 0 HB2 LEU A 1 12.963 -9.216 2.529 1.00 0.00 H new ATOM 0 HB3 LEU A 1 11.449 -10.077 2.340 1.00 0.00 H new ATOM 0 HG LEU A 1 12.848 -8.933 -0.067 1.00 0.00 H new ATOM 0 HD11 LEU A 1 14.015 -11.107 -0.334 1.00 0.00 H new ATOM 0 HD12 LEU A 1 14.535 -10.257 1.141 1.00 0.00 H new ATOM 0 HD13 LEU A 1 13.398 -11.621 1.254 1.00 0.00 H new ATOM 0 HD21 LEU A 1 11.745 -10.825 -1.205 1.00 0.00 H new ATOM 0 HD22 LEU A 1 11.047 -11.344 0.348 1.00 0.00 H new ATOM 0 HD23 LEU A 1 10.572 -9.783 -0.364 1.00 0.00 H new ATOM 22 N ARG A 2 11.735 -5.591 1.673 1.00 0.00 N ATOM 23 CA ARG A 2 12.496 -4.399 1.327 1.00 0.00 C ATOM 24 C ARG A 2 11.824 -3.181 1.950 1.00 0.00 C ATOM 25 O ARG A 2 10.762 -3.311 2.554 1.00 0.00 O ATOM 26 CB ARG A 2 12.579 -4.231 -0.193 1.00 0.00 C ATOM 27 CG ARG A 2 13.794 -3.448 -0.664 1.00 0.00 C ATOM 28 CD ARG A 2 15.091 -4.176 -0.350 1.00 0.00 C ATOM 29 NE ARG A 2 16.260 -3.389 -0.733 1.00 0.00 N ATOM 30 CZ ARG A 2 17.514 -3.732 -0.448 1.00 0.00 C ATOM 31 NH1 ARG A 2 17.769 -4.859 0.201 1.00 0.00 N ATOM 32 NH2 ARG A 2 18.513 -2.943 -0.816 1.00 0.00 N ATOM 0 H ARG A 2 10.815 -5.398 2.068 1.00 0.00 H new ATOM 0 HA ARG A 2 13.510 -4.499 1.713 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.593 -5.217 -0.657 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.678 -3.727 -0.542 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.723 -3.279 -1.738 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.802 -2.468 -0.187 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.135 -4.397 0.716 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.108 -5.131 -0.875 1.00 0.00 H new ATOM 0 HE ARG A 2 16.106 -2.524 -1.251 1.00 0.00 H new ATOM 0 HH11 ARG A 2 17.002 -5.469 0.485 1.00 0.00 H new ATOM 0 HH12 ARG A 2 18.732 -5.117 0.417 1.00 0.00 H new ATOM 0 HH21 ARG A 2 18.320 -2.075 -1.316 1.00 0.00 H new ATOM 0 HH22 ARG A 2 19.475 -3.203 -0.599 1.00 0.00 H new ATOM 46 N LEU A 3 12.418 -2.008 1.809 1.00 0.00 N ATOM 47 CA LEU A 3 11.829 -0.805 2.377 1.00 0.00 C ATOM 48 C LEU A 3 10.777 -0.207 1.451 1.00 0.00 C ATOM 49 O LEU A 3 9.586 -0.246 1.745 1.00 0.00 O ATOM 50 CB LEU A 3 12.910 0.232 2.693 1.00 0.00 C ATOM 51 CG LEU A 3 12.388 1.580 3.196 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.485 1.390 4.404 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.545 2.506 3.533 1.00 0.00 C ATOM 0 H LEU A 3 13.297 -1.862 1.313 1.00 0.00 H new ATOM 0 HA LEU A 3 11.335 -1.090 3.306 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.582 -0.183 3.444 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.503 0.402 1.794 1.00 0.00 H new ATOM 0 HG LEU A 3 11.800 2.038 2.401 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.125 2.361 4.745 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.636 0.764 4.129 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.046 0.909 5.205 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.156 3.460 3.889 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.160 2.052 4.310 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.150 2.671 2.642 1.00 0.00 H new ATOM 65 N ILE A 4 11.223 0.323 0.328 1.00 0.00 N ATOM 66 CA ILE A 4 10.351 1.041 -0.599 1.00 0.00 C ATOM 67 C ILE A 4 9.218 0.158 -1.122 1.00 0.00 C ATOM 68 O ILE A 4 8.101 0.627 -1.341 1.00 0.00 O ATOM 69 CB ILE A 4 11.170 1.613 -1.770 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.074 2.741 -1.260 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.269 2.096 -2.901 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.321 3.921 -0.679 1.00 0.00 C ATOM 0 H ILE A 4 12.196 0.271 0.028 1.00 0.00 H new ATOM 0 HA ILE A 4 9.894 1.863 -0.047 1.00 0.00 H new ATOM 0 HB ILE A 4 11.793 0.818 -2.180 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.743 2.340 -0.499 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.699 3.091 -2.082 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.882 2.493 -3.710 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.673 1.262 -3.273 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.607 2.878 -2.530 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.032 4.675 -0.341 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.672 4.350 -1.442 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.717 3.587 0.165 1.00 0.00 H new ATOM 84 N HIS A 5 9.498 -1.125 -1.281 1.00 0.00 N ATOM 85 CA HIS A 5 8.508 -2.061 -1.805 1.00 0.00 C ATOM 86 C HIS A 5 7.460 -2.361 -0.741 1.00 0.00 C ATOM 87 O HIS A 5 6.362 -2.831 -1.036 1.00 0.00 O ATOM 88 CB HIS A 5 9.185 -3.347 -2.285 1.00 0.00 C ATOM 89 CG HIS A 5 10.235 -3.098 -3.324 1.00 0.00 C ATOM 90 ND1 HIS A 5 10.087 -3.422 -4.653 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.453 -2.521 -3.214 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.166 -3.051 -5.316 1.00 0.00 C ATOM 93 NE2 HIS A 5 12.012 -2.502 -4.465 1.00 0.00 N ATOM 0 H HIS A 5 10.400 -1.545 -1.056 1.00 0.00 H new ATOM 0 HA HIS A 5 8.010 -1.605 -2.661 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.637 -3.854 -1.433 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.430 -4.019 -2.692 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.903 -2.144 -2.307 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.329 -3.176 -6.376 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.931 -2.126 -4.700 1.00 0.00 H new ATOM 102 N ALA A 6 7.815 -2.068 0.500 1.00 0.00 N ATOM 103 CA ALA A 6 6.902 -2.192 1.615 1.00 0.00 C ATOM 104 C ALA A 6 6.164 -0.880 1.799 1.00 0.00 C ATOM 105 O ALA A 6 4.985 -0.854 2.138 1.00 0.00 O ATOM 106 CB ALA A 6 7.671 -2.544 2.874 1.00 0.00 C ATOM 0 H ALA A 6 8.745 -1.738 0.758 1.00 0.00 H new ATOM 0 HA ALA A 6 6.182 -2.986 1.416 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.978 -2.636 3.710 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.192 -3.490 2.729 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.396 -1.759 3.089 1.00 0.00 H new ATOM 112 N VAL A 7 6.894 0.202 1.563 1.00 0.00 N ATOM 113 CA VAL A 7 6.353 1.549 1.606 1.00 0.00 C ATOM 114 C VAL A 7 5.217 1.717 0.612 1.00 0.00 C ATOM 115 O VAL A 7 4.104 2.080 0.977 1.00 0.00 O ATOM 116 CB VAL A 7 7.455 2.586 1.296 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.867 3.942 0.926 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.397 2.708 2.478 1.00 0.00 C ATOM 0 H VAL A 7 7.887 0.166 1.334 1.00 0.00 H new ATOM 0 HA VAL A 7 5.969 1.715 2.612 1.00 0.00 H new ATOM 0 HB VAL A 7 8.016 2.235 0.430 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.674 4.643 0.715 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.238 3.837 0.042 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.268 4.317 1.755 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.171 3.441 2.252 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.838 3.030 3.357 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.859 1.741 2.676 1.00 0.00 H new ATOM 128 N ARG A 8 5.503 1.443 -0.646 1.00 0.00 N ATOM 129 CA ARG A 8 4.523 1.619 -1.698 1.00 0.00 C ATOM 130 C ARG A 8 3.378 0.631 -1.530 1.00 0.00 C ATOM 131 O ARG A 8 2.226 0.950 -1.807 1.00 0.00 O ATOM 132 CB ARG A 8 5.200 1.479 -3.054 1.00 0.00 C ATOM 133 CG ARG A 8 6.234 2.566 -3.300 1.00 0.00 C ATOM 134 CD ARG A 8 6.908 2.418 -4.655 1.00 0.00 C ATOM 135 NE ARG A 8 5.950 2.428 -5.761 1.00 0.00 N ATOM 136 CZ ARG A 8 6.135 3.084 -6.907 1.00 0.00 C ATOM 137 NH1 ARG A 8 7.233 3.809 -7.101 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.217 3.011 -7.863 1.00 0.00 N ATOM 0 H ARG A 8 6.408 1.097 -0.964 1.00 0.00 H new ATOM 0 HA ARG A 8 4.095 2.620 -1.635 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.681 0.503 -3.118 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.445 1.515 -3.839 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.754 3.543 -3.239 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.989 2.532 -2.514 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.624 3.228 -4.791 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.473 1.486 -4.676 1.00 0.00 H new ATOM 0 HE ARG A 8 5.085 1.899 -5.648 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.942 3.866 -6.370 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.366 4.308 -7.981 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.374 2.455 -7.719 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.354 3.511 -8.741 1.00 0.00 H new ATOM 152 N GLY A 9 3.694 -0.550 -1.021 1.00 0.00 N ATOM 153 CA GLY A 9 2.663 -1.515 -0.705 1.00 0.00 C ATOM 154 C GLY A 9 1.937 -1.161 0.576 1.00 0.00 C ATOM 155 O GLY A 9 1.027 -1.868 1.000 1.00 0.00 O ATOM 0 H GLY A 9 4.646 -0.857 -0.821 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.948 -1.566 -1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.109 -2.505 -0.609 1.00 0.00 H new ATOM 159 N TYR A 10 2.373 -0.088 1.212 1.00 0.00 N ATOM 160 CA TYR A 10 1.692 0.456 2.363 1.00 0.00 C ATOM 161 C TYR A 10 0.694 1.538 1.941 1.00 0.00 C ATOM 162 O TYR A 10 -0.511 1.372 2.116 1.00 0.00 O ATOM 163 CB TYR A 10 2.725 0.994 3.363 1.00 0.00 C ATOM 164 CG TYR A 10 2.238 2.119 4.243 1.00 0.00 C ATOM 165 CD1 TYR A 10 1.195 1.945 5.143 1.00 0.00 C ATOM 166 CD2 TYR A 10 2.843 3.362 4.169 1.00 0.00 C ATOM 167 CE1 TYR A 10 0.768 2.986 5.945 1.00 0.00 C ATOM 168 CE2 TYR A 10 2.426 4.408 4.964 1.00 0.00 C ATOM 169 CZ TYR A 10 1.387 4.217 5.852 1.00 0.00 C ATOM 170 OH TYR A 10 0.967 5.257 6.652 1.00 0.00 O ATOM 0 H TYR A 10 3.210 0.428 0.941 1.00 0.00 H new ATOM 0 HA TYR A 10 1.120 -0.333 2.852 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.054 0.172 3.999 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.599 1.338 2.809 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.711 0.983 5.217 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.657 3.515 3.476 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.045 2.838 6.640 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.909 5.371 4.892 1.00 0.00 H new ATOM 0 HH TYR A 10 1.507 6.053 6.464 1.00 0.00 H new ATOM 180 N TRP A 11 1.186 2.626 1.350 1.00 0.00 N ATOM 181 CA TRP A 11 0.342 3.795 1.125 1.00 0.00 C ATOM 182 C TRP A 11 -0.559 3.656 -0.101 1.00 0.00 C ATOM 183 O TRP A 11 -1.607 4.294 -0.164 1.00 0.00 O ATOM 184 CB TRP A 11 1.162 5.093 1.061 1.00 0.00 C ATOM 185 CG TRP A 11 2.175 5.181 -0.043 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.456 4.716 -0.026 1.00 0.00 C ATOM 187 CD2 TRP A 11 1.999 5.821 -1.309 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.083 5.012 -1.212 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.208 5.693 -2.016 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.932 6.482 -1.914 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.379 6.207 -3.298 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.100 6.994 -3.186 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.317 6.854 -3.867 1.00 0.00 C ATOM 0 H TRP A 11 2.148 2.721 1.024 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.315 3.855 1.993 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.471 5.930 0.960 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.679 5.219 2.012 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.912 4.191 0.800 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.043 4.765 -1.454 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.010 6.592 -1.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.316 6.099 -3.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.280 7.510 -3.663 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.418 7.265 -4.861 1.00 0.00 H new ATOM 204 N LEU A 12 -0.194 2.808 -1.055 1.00 0.00 N ATOM 205 CA LEU A 12 -1.031 2.605 -2.232 1.00 0.00 C ATOM 206 C LEU A 12 -2.184 1.716 -1.839 1.00 0.00 C ATOM 207 O LEU A 12 -3.322 1.893 -2.269 1.00 0.00 O ATOM 208 CB LEU A 12 -0.232 1.959 -3.363 1.00 0.00 C ATOM 209 CG LEU A 12 0.907 2.813 -3.909 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.751 2.018 -4.891 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.351 4.053 -4.573 1.00 0.00 C ATOM 0 H LEU A 12 0.664 2.256 -1.039 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.397 3.566 -2.593 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.179 1.015 -3.005 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.913 1.721 -4.180 1.00 0.00 H new ATOM 0 HG LEU A 12 1.546 3.114 -3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.558 2.646 -5.269 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.173 1.148 -4.387 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.128 1.689 -5.723 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.171 4.657 -4.960 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.305 3.763 -5.394 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.215 4.633 -3.844 1.00 0.00 H new ATOM 223 N THR A 13 -1.849 0.785 -0.974 1.00 0.00 N ATOM 224 CA THR A 13 -2.768 -0.148 -0.402 1.00 0.00 C ATOM 225 C THR A 13 -3.686 0.531 0.620 1.00 0.00 C ATOM 226 O THR A 13 -4.678 -0.044 1.070 1.00 0.00 O ATOM 227 CB THR A 13 -1.923 -1.230 0.264 1.00 0.00 C ATOM 228 OG1 THR A 13 -0.928 -1.683 -0.664 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.753 -2.393 0.698 1.00 0.00 C ATOM 0 H THR A 13 -0.892 0.660 -0.644 1.00 0.00 H new ATOM 0 HA THR A 13 -3.419 -0.569 -1.168 1.00 0.00 H new ATOM 0 HB THR A 13 -1.458 -0.799 1.151 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.234 -2.181 -0.183 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.114 -3.141 1.167 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.504 -2.057 1.413 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.248 -2.831 -0.169 1.00 0.00 H new ATOM 237 N ASN A 14 -3.344 1.759 0.985 1.00 0.00 N ATOM 238 CA ASN A 14 -4.156 2.533 1.911 1.00 0.00 C ATOM 239 C ASN A 14 -5.010 3.571 1.191 1.00 0.00 C ATOM 240 O ASN A 14 -6.213 3.656 1.433 1.00 0.00 O ATOM 241 CB ASN A 14 -3.280 3.220 2.950 1.00 0.00 C ATOM 242 CG ASN A 14 -3.136 2.410 4.226 1.00 0.00 C ATOM 243 OD1 ASN A 14 -3.921 2.564 5.161 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.139 1.543 4.277 1.00 0.00 N ATOM 0 H ASN A 14 -2.508 2.240 0.653 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.826 1.832 2.409 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.292 3.399 2.525 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.705 4.195 3.190 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.000 0.974 5.112 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.509 1.443 3.481 1.00 0.00 H new ATOM 251 N LYS A 15 -4.391 4.355 0.301 1.00 0.00 N ATOM 252 CA LYS A 15 -5.099 5.433 -0.398 1.00 0.00 C ATOM 253 C LYS A 15 -6.206 4.889 -1.281 1.00 0.00 C ATOM 254 O LYS A 15 -7.136 5.609 -1.649 1.00 0.00 O ATOM 255 CB LYS A 15 -4.125 6.299 -1.219 1.00 0.00 C ATOM 256 CG LYS A 15 -3.337 5.571 -2.308 1.00 0.00 C ATOM 257 CD LYS A 15 -4.194 5.237 -3.519 1.00 0.00 C ATOM 258 CE LYS A 15 -3.361 4.746 -4.691 1.00 0.00 C ATOM 259 NZ LYS A 15 -2.667 5.866 -5.379 1.00 0.00 N ATOM 0 H LYS A 15 -3.407 4.264 0.049 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.558 6.065 0.362 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.691 7.105 -1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.416 6.763 -0.533 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.497 6.191 -2.621 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.919 4.652 -1.897 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.923 4.473 -3.247 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.756 6.121 -3.820 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.625 4.024 -4.337 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.003 4.225 -5.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.163 5.502 -6.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.366 6.576 -5.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.986 6.305 -4.727 1.00 0.00 H new ATOM 273 N VAL A 16 -6.070 3.628 -1.636 1.00 0.00 N ATOM 274 CA VAL A 16 -7.063 2.932 -2.430 1.00 0.00 C ATOM 275 C VAL A 16 -8.424 2.939 -1.736 1.00 0.00 C ATOM 276 O VAL A 16 -8.588 2.397 -0.640 1.00 0.00 O ATOM 277 CB VAL A 16 -6.630 1.478 -2.719 1.00 0.00 C ATOM 278 CG1 VAL A 16 -6.265 0.755 -1.430 1.00 0.00 C ATOM 279 CG2 VAL A 16 -7.728 0.730 -3.462 1.00 0.00 C ATOM 0 H VAL A 16 -5.266 3.055 -1.382 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.150 3.463 -3.378 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.744 1.507 -3.354 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.963 -0.267 -1.659 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.441 1.276 -0.942 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.129 0.738 -0.765 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.404 -0.292 -3.657 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.633 0.715 -2.855 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.934 1.231 -4.408 1.00 0.00 H new ATOM 289 N PRO A 17 -9.407 3.599 -2.346 1.00 0.00 N ATOM 290 CA PRO A 17 -10.771 3.584 -1.852 1.00 0.00 C ATOM 291 C PRO A 17 -11.398 2.209 -2.023 1.00 0.00 C ATOM 292 O PRO A 17 -11.502 1.693 -3.135 1.00 0.00 O ATOM 293 CB PRO A 17 -11.489 4.622 -2.718 1.00 0.00 C ATOM 294 CG PRO A 17 -10.668 4.727 -3.958 1.00 0.00 C ATOM 295 CD PRO A 17 -9.254 4.428 -3.549 1.00 0.00 C ATOM 0 HA PRO A 17 -10.832 3.809 -0.787 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.508 4.309 -2.945 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -11.557 5.583 -2.207 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -11.012 4.021 -4.714 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -10.745 5.723 -4.393 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.714 3.899 -4.334 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -8.697 5.341 -3.338 1.00 0.00 H new ATOM 303 N ILE A 18 -11.791 1.606 -0.919 1.00 0.00 N ATOM 304 CA ILE A 18 -12.453 0.310 -0.959 1.00 0.00 C ATOM 305 C ILE A 18 -13.958 0.492 -1.121 1.00 0.00 C ATOM 306 O ILE A 18 -14.767 -0.228 -0.534 1.00 0.00 O ATOM 307 CB ILE A 18 -12.146 -0.536 0.298 1.00 0.00 C ATOM 308 CG1 ILE A 18 -12.535 0.219 1.576 1.00 0.00 C ATOM 309 CG2 ILE A 18 -10.671 -0.914 0.326 1.00 0.00 C ATOM 310 CD1 ILE A 18 -12.331 -0.585 2.842 1.00 0.00 C ATOM 0 H ILE A 18 -11.665 1.989 0.018 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.062 -0.232 -1.820 1.00 0.00 H new ATOM 0 HB ILE A 18 -12.741 -1.448 0.254 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.948 1.135 1.639 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -13.582 0.515 1.508 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -10.465 -1.510 1.215 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -10.427 -1.494 -0.564 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -10.064 -0.009 0.347 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -12.627 0.013 3.704 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -12.939 -1.489 2.801 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -11.280 -0.859 2.934 1.00 0.00 H new ATOM 322 N LYS A 19 -14.316 1.462 -1.946 1.00 0.00 N ATOM 323 CA LYS A 19 -15.706 1.816 -2.176 1.00 0.00 C ATOM 324 C LYS A 19 -16.254 1.048 -3.370 1.00 0.00 C ATOM 325 O LYS A 19 -17.455 0.800 -3.470 1.00 0.00 O ATOM 326 CB LYS A 19 -15.823 3.321 -2.413 1.00 0.00 C ATOM 327 CG LYS A 19 -15.343 4.161 -1.237 1.00 0.00 C ATOM 328 CD LYS A 19 -15.268 5.639 -1.594 1.00 0.00 C ATOM 329 CE LYS A 19 -16.621 6.185 -2.026 1.00 0.00 C ATOM 330 NZ LYS A 19 -16.541 7.611 -2.436 1.00 0.00 N ATOM 0 H LYS A 19 -13.651 2.026 -2.475 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.292 1.550 -1.296 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.246 3.587 -3.299 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.863 3.568 -2.624 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.019 4.024 -0.393 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.360 3.813 -0.919 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.906 6.203 -0.734 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.545 5.783 -2.397 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.004 5.590 -2.855 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.332 6.083 -1.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.484 7.943 -2.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.200 8.183 -1.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.883 7.706 -3.236 1.00 0.00 H new ATOM 344 N ARG A 20 -15.354 0.676 -4.270 1.00 0.00 N ATOM 345 CA ARG A 20 -15.710 -0.100 -5.448 1.00 0.00 C ATOM 346 C ARG A 20 -16.244 -1.472 -5.047 1.00 0.00 C ATOM 347 O ARG A 20 -15.663 -2.153 -4.200 1.00 0.00 O ATOM 348 CB ARG A 20 -14.490 -0.256 -6.363 1.00 0.00 C ATOM 349 CG ARG A 20 -13.291 -0.894 -5.690 1.00 0.00 C ATOM 350 CD ARG A 20 -12.086 -0.944 -6.614 1.00 0.00 C ATOM 351 NE ARG A 20 -12.333 -1.758 -7.805 1.00 0.00 N ATOM 352 CZ ARG A 20 -12.229 -1.307 -9.054 1.00 0.00 C ATOM 353 NH1 ARG A 20 -11.970 -0.023 -9.285 1.00 0.00 N ATOM 354 NH2 ARG A 20 -12.408 -2.134 -10.075 1.00 0.00 N ATOM 0 H ARG A 20 -14.362 0.903 -4.204 1.00 0.00 H new ATOM 0 HA ARG A 20 -16.494 0.431 -5.988 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -14.772 -0.858 -7.227 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -14.203 0.726 -6.739 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -13.037 -0.332 -4.791 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -13.548 -1.905 -5.372 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.821 0.069 -6.917 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.231 -1.348 -6.071 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.602 -2.733 -7.670 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.850 0.622 -8.504 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.891 0.317 -10.243 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.625 -3.116 -9.904 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.328 -1.788 -11.031 1.00 0.00 H new ATOM 368 N PRO A 21 -17.363 -1.896 -5.645 1.00 0.00 N ATOM 369 CA PRO A 21 -17.974 -3.189 -5.351 1.00 0.00 C ATOM 370 C PRO A 21 -17.328 -4.332 -6.126 1.00 0.00 C ATOM 371 O PRO A 21 -17.963 -5.345 -6.418 1.00 0.00 O ATOM 372 CB PRO A 21 -19.420 -2.982 -5.791 1.00 0.00 C ATOM 373 CG PRO A 21 -19.325 -2.024 -6.931 1.00 0.00 C ATOM 374 CD PRO A 21 -18.136 -1.140 -6.649 1.00 0.00 C ATOM 0 HA PRO A 21 -17.863 -3.474 -4.305 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -19.881 -3.921 -6.098 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -20.028 -2.578 -4.982 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -19.199 -2.555 -7.875 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -20.236 -1.432 -7.018 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -17.550 -0.958 -7.550 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -18.443 -0.167 -6.267 1.00 0.00 H new ATOM 382 N SER A 22 -16.062 -4.159 -6.453 1.00 0.00 N ATOM 383 CA SER A 22 -15.309 -5.153 -7.198 1.00 0.00 C ATOM 384 C SER A 22 -13.822 -5.012 -6.897 1.00 0.00 C ATOM 385 O SER A 22 -13.358 -5.617 -5.908 1.00 0.00 O ATOM 386 CB SER A 22 -15.570 -5.004 -8.702 1.00 0.00 C ATOM 387 OG SER A 22 -16.955 -5.134 -8.992 1.00 0.00 O ATOM 388 OXT SER A 22 -13.127 -4.285 -7.632 1.00 0.00 O ATOM 0 H SER A 22 -15.525 -3.326 -6.210 1.00 0.00 H new ATOM 0 HA SER A 22 -15.636 -6.147 -6.891 1.00 0.00 H new ATOM 0 HB2 SER A 22 -15.213 -4.032 -9.043 1.00 0.00 H new ATOM 0 HB3 SER A 22 -15.007 -5.760 -9.249 1.00 0.00 H new ATOM 0 HG SER A 22 -17.098 -5.034 -9.956 1.00 0.00 H new TER 394 SER A 22