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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.797 K(o=-0.8,f=-0.042) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 136:sc= 0.256 USER MOD Single : A 14 ASN : amide:sc= -0.937 K(o=-0.94,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0103) USER MOD Single : A 19 LYS NZ :NH3+ 167:sc= -0.0116 (180deg=-0.163) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 11.116 -7.942 3.201 1.00 0.00 N ATOM 2 CA LEU A 1 11.513 -7.855 1.780 1.00 0.00 C ATOM 3 C LEU A 1 12.452 -6.676 1.552 1.00 0.00 C ATOM 4 O LEU A 1 13.636 -6.864 1.282 1.00 0.00 O ATOM 5 CB LEU A 1 10.278 -7.720 0.883 1.00 0.00 C ATOM 6 CG LEU A 1 10.569 -7.702 -0.619 1.00 0.00 C ATOM 7 CD1 LEU A 1 11.188 -9.019 -1.060 1.00 0.00 C ATOM 8 CD2 LEU A 1 9.299 -7.417 -1.405 1.00 0.00 C ATOM 0 H1 LEU A 1 10.477 -8.752 3.334 1.00 0.00 H new ATOM 0 H2 LEU A 1 11.963 -8.069 3.791 1.00 0.00 H new ATOM 0 H3 LEU A 1 10.628 -7.067 3.479 1.00 0.00 H new ATOM 0 HA LEU A 1 12.038 -8.774 1.521 1.00 0.00 H new ATOM 0 HB2 LEU A 1 9.600 -8.546 1.097 1.00 0.00 H new ATOM 0 HB3 LEU A 1 9.754 -6.801 1.147 1.00 0.00 H new ATOM 0 HG LEU A 1 11.284 -6.904 -0.821 1.00 0.00 H new ATOM 0 HD11 LEU A 1 11.388 -8.987 -2.131 1.00 0.00 H new ATOM 0 HD12 LEU A 1 12.122 -9.180 -0.522 1.00 0.00 H new ATOM 0 HD13 LEU A 1 10.499 -9.835 -0.844 1.00 0.00 H new ATOM 0 HD21 LEU A 1 9.525 -7.408 -2.471 1.00 0.00 H new ATOM 0 HD22 LEU A 1 8.561 -8.192 -1.197 1.00 0.00 H new ATOM 0 HD23 LEU A 1 8.899 -6.447 -1.111 1.00 0.00 H new ATOM 22 N ARG A 2 11.917 -5.462 1.663 1.00 0.00 N ATOM 23 CA ARG A 2 12.696 -4.247 1.445 1.00 0.00 C ATOM 24 C ARG A 2 11.896 -3.044 1.937 1.00 0.00 C ATOM 25 O ARG A 2 10.722 -3.192 2.275 1.00 0.00 O ATOM 26 CB ARG A 2 13.014 -4.077 -0.042 1.00 0.00 C ATOM 27 CG ARG A 2 14.274 -3.268 -0.341 1.00 0.00 C ATOM 28 CD ARG A 2 15.550 -4.046 -0.036 1.00 0.00 C ATOM 29 NE ARG A 2 15.751 -4.276 1.396 1.00 0.00 N ATOM 30 CZ ARG A 2 16.345 -5.361 1.897 1.00 0.00 C ATOM 31 NH1 ARG A 2 16.825 -6.297 1.084 1.00 0.00 N ATOM 32 NH2 ARG A 2 16.467 -5.506 3.210 1.00 0.00 N ATOM 0 H ARG A 2 10.940 -5.294 1.904 1.00 0.00 H new ATOM 0 HA ARG A 2 13.633 -4.321 1.996 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.118 -5.064 -0.492 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.166 -3.594 -0.527 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.273 -2.974 -1.391 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.262 -2.350 0.247 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.516 -5.006 -0.551 1.00 0.00 H new ATOM 0 HD3 ARG A 2 16.406 -3.501 -0.434 1.00 0.00 H new ATOM 0 HE ARG A 2 15.418 -3.566 2.048 1.00 0.00 H new ATOM 0 HH11 ARG A 2 16.740 -6.187 0.073 1.00 0.00 H new ATOM 0 HH12 ARG A 2 17.278 -7.125 1.471 1.00 0.00 H new ATOM 0 HH21 ARG A 2 16.107 -4.788 3.838 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.921 -6.336 3.591 1.00 0.00 H new ATOM 46 N LEU A 3 12.505 -1.866 1.962 1.00 0.00 N ATOM 47 CA LEU A 3 11.824 -0.678 2.459 1.00 0.00 C ATOM 48 C LEU A 3 10.787 -0.157 1.471 1.00 0.00 C ATOM 49 O LEU A 3 9.587 -0.262 1.709 1.00 0.00 O ATOM 50 CB LEU A 3 12.833 0.425 2.792 1.00 0.00 C ATOM 51 CG LEU A 3 12.218 1.766 3.202 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.286 1.589 4.389 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.308 2.777 3.522 1.00 0.00 C ATOM 0 H LEU A 3 13.462 -1.708 1.647 1.00 0.00 H new ATOM 0 HA LEU A 3 11.299 -0.969 3.369 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.476 0.076 3.600 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.471 0.586 1.923 1.00 0.00 H new ATOM 0 HG LEU A 3 11.633 2.145 2.364 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.860 2.554 4.664 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.484 0.901 4.122 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.845 1.185 5.233 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.852 3.724 3.811 1.00 0.00 H new ATOM 0 HD22 LEU A 3 13.921 2.404 4.342 1.00 0.00 H new ATOM 0 HD23 LEU A 3 13.933 2.929 2.642 1.00 0.00 H new ATOM 65 N ILE A 4 11.259 0.387 0.363 1.00 0.00 N ATOM 66 CA ILE A 4 10.395 1.038 -0.625 1.00 0.00 C ATOM 67 C ILE A 4 9.294 0.107 -1.130 1.00 0.00 C ATOM 68 O ILE A 4 8.160 0.530 -1.365 1.00 0.00 O ATOM 69 CB ILE A 4 11.234 1.570 -1.804 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.020 2.804 -1.359 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.366 1.894 -3.012 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.151 4.003 -1.028 1.00 0.00 C ATOM 0 H ILE A 4 12.249 0.394 0.117 1.00 0.00 H new ATOM 0 HA ILE A 4 9.906 1.876 -0.127 1.00 0.00 H new ATOM 0 HB ILE A 4 11.930 0.788 -2.108 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.615 2.547 -0.483 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.719 3.081 -2.148 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.994 2.266 -3.822 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.847 0.993 -3.340 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.635 2.655 -2.741 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.783 4.837 -0.721 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.575 4.289 -1.908 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.470 3.746 -0.217 1.00 0.00 H new ATOM 84 N HIS A 5 9.619 -1.170 -1.248 1.00 0.00 N ATOM 85 CA HIS A 5 8.672 -2.156 -1.755 1.00 0.00 C ATOM 86 C HIS A 5 7.578 -2.409 -0.726 1.00 0.00 C ATOM 87 O HIS A 5 6.476 -2.840 -1.061 1.00 0.00 O ATOM 88 CB HIS A 5 9.391 -3.461 -2.108 1.00 0.00 C ATOM 89 CG HIS A 5 10.488 -3.273 -3.109 1.00 0.00 C ATOM 90 ND1 HIS A 5 10.404 -3.690 -4.415 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.700 -2.687 -2.979 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.516 -3.367 -5.047 1.00 0.00 C ATOM 93 NE2 HIS A 5 12.320 -2.757 -4.197 1.00 0.00 N ATOM 0 H HIS A 5 10.532 -1.551 -1.000 1.00 0.00 H new ATOM 0 HA HIS A 5 8.213 -1.764 -2.663 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.807 -3.897 -1.200 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.666 -4.174 -2.501 1.00 0.00 H new ATOM 0 HD2 HIS A 5 12.104 -2.245 -2.080 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.732 -3.568 -6.086 1.00 0.00 H new ATOM 0 HE2 HIS A 5 13.250 -2.397 -4.412 1.00 0.00 H new ATOM 102 N ALA A 6 7.890 -2.109 0.524 1.00 0.00 N ATOM 103 CA ALA A 6 6.937 -2.236 1.608 1.00 0.00 C ATOM 104 C ALA A 6 6.175 -0.935 1.766 1.00 0.00 C ATOM 105 O ALA A 6 4.984 -0.924 2.077 1.00 0.00 O ATOM 106 CB ALA A 6 7.666 -2.582 2.893 1.00 0.00 C ATOM 0 H ALA A 6 8.808 -1.772 0.813 1.00 0.00 H new ATOM 0 HA ALA A 6 6.230 -3.034 1.382 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.946 -2.677 3.706 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.197 -3.525 2.767 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.379 -1.793 3.130 1.00 0.00 H new ATOM 112 N VAL A 7 6.898 0.155 1.546 1.00 0.00 N ATOM 113 CA VAL A 7 6.350 1.502 1.580 1.00 0.00 C ATOM 114 C VAL A 7 5.207 1.663 0.596 1.00 0.00 C ATOM 115 O VAL A 7 4.101 2.047 0.964 1.00 0.00 O ATOM 116 CB VAL A 7 7.449 2.532 1.247 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.862 3.880 0.852 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.393 2.681 2.422 1.00 0.00 C ATOM 0 H VAL A 7 7.896 0.127 1.336 1.00 0.00 H new ATOM 0 HA VAL A 7 5.970 1.675 2.587 1.00 0.00 H new ATOM 0 HB VAL A 7 8.007 2.161 0.387 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.670 4.576 0.626 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.231 3.758 -0.028 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.265 4.272 1.675 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.166 3.410 2.178 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.836 3.021 3.295 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.858 1.719 2.640 1.00 0.00 H new ATOM 128 N ARG A 8 5.482 1.363 -0.658 1.00 0.00 N ATOM 129 CA ARG A 8 4.514 1.560 -1.718 1.00 0.00 C ATOM 130 C ARG A 8 3.314 0.643 -1.537 1.00 0.00 C ATOM 131 O ARG A 8 2.174 1.049 -1.754 1.00 0.00 O ATOM 132 CB ARG A 8 5.186 1.339 -3.062 1.00 0.00 C ATOM 133 CG ARG A 8 6.300 2.336 -3.320 1.00 0.00 C ATOM 134 CD ARG A 8 6.964 2.096 -4.663 1.00 0.00 C ATOM 135 NE ARG A 8 6.040 2.306 -5.775 1.00 0.00 N ATOM 136 CZ ARG A 8 6.057 3.382 -6.561 1.00 0.00 C ATOM 137 NH1 ARG A 8 6.930 4.361 -6.337 1.00 0.00 N ATOM 138 NH2 ARG A 8 5.195 3.483 -7.565 1.00 0.00 N ATOM 0 H ARG A 8 6.374 0.979 -0.969 1.00 0.00 H new ATOM 0 HA ARG A 8 4.142 2.584 -1.678 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.590 0.328 -3.101 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.442 1.416 -3.855 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.898 3.348 -3.288 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.045 2.264 -2.527 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.818 2.765 -4.770 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.350 1.077 -4.700 1.00 0.00 H new ATOM 0 HE ARG A 8 5.341 1.587 -5.961 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.589 4.289 -5.562 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.940 5.183 -6.941 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.520 2.737 -7.735 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.207 4.306 -8.167 1.00 0.00 H new ATOM 152 N GLY A 9 3.571 -0.575 -1.087 1.00 0.00 N ATOM 153 CA GLY A 9 2.490 -1.495 -0.792 1.00 0.00 C ATOM 154 C GLY A 9 1.773 -1.124 0.488 1.00 0.00 C ATOM 155 O GLY A 9 0.821 -1.781 0.895 1.00 0.00 O ATOM 0 H GLY A 9 4.507 -0.944 -0.920 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.780 -1.499 -1.619 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.886 -2.507 -0.707 1.00 0.00 H new ATOM 159 N TYR A 10 2.264 -0.087 1.143 1.00 0.00 N ATOM 160 CA TYR A 10 1.621 0.460 2.312 1.00 0.00 C ATOM 161 C TYR A 10 0.649 1.573 1.915 1.00 0.00 C ATOM 162 O TYR A 10 -0.557 1.438 2.098 1.00 0.00 O ATOM 163 CB TYR A 10 2.690 0.958 3.295 1.00 0.00 C ATOM 164 CG TYR A 10 2.242 2.064 4.214 1.00 0.00 C ATOM 165 CD1 TYR A 10 2.841 3.309 4.137 1.00 0.00 C ATOM 166 CD2 TYR A 10 1.232 1.874 5.144 1.00 0.00 C ATOM 167 CE1 TYR A 10 2.448 4.341 4.961 1.00 0.00 C ATOM 168 CE2 TYR A 10 0.828 2.899 5.974 1.00 0.00 C ATOM 169 CZ TYR A 10 1.439 4.134 5.880 1.00 0.00 C ATOM 170 OH TYR A 10 1.036 5.164 6.704 1.00 0.00 O ATOM 0 H TYR A 10 3.121 0.396 0.875 1.00 0.00 H new ATOM 0 HA TYR A 10 1.037 -0.315 2.808 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.026 0.116 3.901 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.552 1.305 2.726 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.630 3.475 3.419 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.754 0.909 5.220 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.927 5.306 4.888 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.039 2.737 6.693 1.00 0.00 H new ATOM 0 HH TYR A 10 0.316 4.851 7.290 1.00 0.00 H new ATOM 180 N TRP A 11 1.162 2.653 1.326 1.00 0.00 N ATOM 181 CA TRP A 11 0.337 3.837 1.095 1.00 0.00 C ATOM 182 C TRP A 11 -0.577 3.697 -0.120 1.00 0.00 C ATOM 183 O TRP A 11 -1.644 4.306 -0.156 1.00 0.00 O ATOM 184 CB TRP A 11 1.182 5.118 1.007 1.00 0.00 C ATOM 185 CG TRP A 11 2.188 5.169 -0.106 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.447 4.649 -0.105 1.00 0.00 C ATOM 187 CD2 TRP A 11 2.029 5.828 -1.367 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.077 4.932 -1.292 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.227 5.656 -2.082 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.987 6.541 -1.960 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.414 6.174 -3.360 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.173 7.058 -3.228 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.379 6.873 -3.916 1.00 0.00 C ATOM 0 H TRP A 11 2.127 2.733 1.005 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.310 3.923 1.968 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.508 5.967 0.899 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.709 5.247 1.952 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.886 4.094 0.711 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.024 4.649 -1.543 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.053 6.686 -1.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.342 6.029 -3.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.375 7.614 -3.697 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.493 7.291 -4.905 1.00 0.00 H new ATOM 204 N LEU A 12 -0.205 2.872 -1.088 1.00 0.00 N ATOM 205 CA LEU A 12 -1.049 2.666 -2.260 1.00 0.00 C ATOM 206 C LEU A 12 -2.200 1.774 -1.859 1.00 0.00 C ATOM 207 O LEU A 12 -3.334 1.924 -2.310 1.00 0.00 O ATOM 208 CB LEU A 12 -0.254 2.023 -3.398 1.00 0.00 C ATOM 209 CG LEU A 12 0.870 2.883 -3.966 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.691 2.096 -4.972 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.294 4.127 -4.609 1.00 0.00 C ATOM 0 H LEU A 12 0.665 2.339 -1.088 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.420 3.626 -2.619 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.172 1.086 -3.039 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.942 1.772 -4.205 1.00 0.00 H new ATOM 0 HG LEU A 12 1.528 3.181 -3.150 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.488 2.728 -5.365 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.127 1.224 -4.484 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.049 1.770 -5.790 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.103 4.736 -5.012 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.381 3.840 -5.415 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.255 4.701 -3.863 1.00 0.00 H new ATOM 223 N THR A 13 -1.878 0.880 -0.956 1.00 0.00 N ATOM 224 CA THR A 13 -2.795 -0.081 -0.439 1.00 0.00 C ATOM 225 C THR A 13 -3.622 0.514 0.710 1.00 0.00 C ATOM 226 O THR A 13 -4.532 -0.119 1.241 1.00 0.00 O ATOM 227 CB THR A 13 -1.955 -1.278 0.011 1.00 0.00 C ATOM 228 OG1 THR A 13 -1.257 -1.807 -1.122 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.789 -2.347 0.636 1.00 0.00 C ATOM 0 H THR A 13 -0.943 0.807 -0.556 1.00 0.00 H new ATOM 0 HA THR A 13 -3.520 -0.391 -1.192 1.00 0.00 H new ATOM 0 HB THR A 13 -1.251 -0.934 0.768 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.330 -2.004 -0.872 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.150 -3.176 0.940 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.301 -1.945 1.510 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.526 -2.702 -0.085 1.00 0.00 H new ATOM 237 N ASN A 14 -3.298 1.740 1.096 1.00 0.00 N ATOM 238 CA ASN A 14 -4.088 2.459 2.091 1.00 0.00 C ATOM 239 C ASN A 14 -4.998 3.497 1.440 1.00 0.00 C ATOM 240 O ASN A 14 -6.132 3.696 1.876 1.00 0.00 O ATOM 241 CB ASN A 14 -3.192 3.146 3.116 1.00 0.00 C ATOM 242 CG ASN A 14 -2.787 2.248 4.276 1.00 0.00 C ATOM 243 OD1 ASN A 14 -2.587 2.720 5.395 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.650 0.958 4.021 1.00 0.00 N ATOM 0 H ASN A 14 -2.496 2.258 0.738 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.706 1.718 2.597 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.293 3.506 2.616 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.710 4.021 3.509 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.370 0.318 4.764 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.824 0.603 3.081 1.00 0.00 H new ATOM 251 N LYS A 15 -4.489 4.169 0.405 1.00 0.00 N ATOM 252 CA LYS A 15 -5.243 5.225 -0.271 1.00 0.00 C ATOM 253 C LYS A 15 -6.429 4.658 -1.028 1.00 0.00 C ATOM 254 O LYS A 15 -7.389 5.371 -1.320 1.00 0.00 O ATOM 255 CB LYS A 15 -4.327 6.035 -1.205 1.00 0.00 C ATOM 256 CG LYS A 15 -3.642 5.231 -2.307 1.00 0.00 C ATOM 257 CD LYS A 15 -4.573 4.960 -3.480 1.00 0.00 C ATOM 258 CE LYS A 15 -3.868 4.226 -4.612 1.00 0.00 C ATOM 259 NZ LYS A 15 -2.913 5.101 -5.342 1.00 0.00 N ATOM 0 H LYS A 15 -3.560 4.001 0.018 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.633 5.899 0.492 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.917 6.826 -1.668 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.560 6.521 -0.602 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.764 5.773 -2.659 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.289 4.284 -1.898 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.423 4.369 -3.139 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.970 5.904 -3.853 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.334 3.366 -4.208 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.611 3.840 -5.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.495 4.573 -6.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.416 5.935 -5.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.159 5.408 -4.695 1.00 0.00 H new ATOM 273 N VAL A 16 -6.328 3.384 -1.363 1.00 0.00 N ATOM 274 CA VAL A 16 -7.397 2.656 -2.026 1.00 0.00 C ATOM 275 C VAL A 16 -8.715 2.789 -1.259 1.00 0.00 C ATOM 276 O VAL A 16 -8.838 2.344 -0.117 1.00 0.00 O ATOM 277 CB VAL A 16 -7.030 1.164 -2.187 1.00 0.00 C ATOM 278 CG1 VAL A 16 -6.571 0.577 -0.860 1.00 0.00 C ATOM 279 CG2 VAL A 16 -8.206 0.375 -2.748 1.00 0.00 C ATOM 0 H VAL A 16 -5.497 2.821 -1.182 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.527 3.094 -3.015 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.205 1.092 -2.895 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -6.317 -0.474 -0.996 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.694 1.119 -0.506 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.372 0.665 -0.126 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.924 -0.673 -2.853 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.055 0.456 -2.070 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.481 0.776 -3.724 1.00 0.00 H new ATOM 289 N PRO A 17 -9.705 3.450 -1.865 1.00 0.00 N ATOM 290 CA PRO A 17 -11.028 3.583 -1.268 1.00 0.00 C ATOM 291 C PRO A 17 -11.754 2.243 -1.191 1.00 0.00 C ATOM 292 O PRO A 17 -12.059 1.624 -2.211 1.00 0.00 O ATOM 293 CB PRO A 17 -11.761 4.538 -2.217 1.00 0.00 C ATOM 294 CG PRO A 17 -11.025 4.446 -3.510 1.00 0.00 C ATOM 295 CD PRO A 17 -9.597 4.143 -3.156 1.00 0.00 C ATOM 0 HA PRO A 17 -10.979 3.946 -0.242 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.805 4.249 -2.337 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -11.754 5.558 -1.832 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -11.444 3.663 -4.142 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -11.099 5.380 -4.068 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.121 3.516 -3.910 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -9.002 5.052 -3.075 1.00 0.00 H new ATOM 303 N ILE A 18 -12.024 1.808 0.029 1.00 0.00 N ATOM 304 CA ILE A 18 -12.762 0.573 0.272 1.00 0.00 C ATOM 305 C ILE A 18 -13.698 0.741 1.458 1.00 0.00 C ATOM 306 O ILE A 18 -13.877 -0.166 2.272 1.00 0.00 O ATOM 307 CB ILE A 18 -11.825 -0.633 0.523 1.00 0.00 C ATOM 308 CG1 ILE A 18 -10.720 -0.259 1.517 1.00 0.00 C ATOM 309 CG2 ILE A 18 -11.234 -1.141 -0.786 1.00 0.00 C ATOM 310 CD1 ILE A 18 -9.781 -1.401 1.847 1.00 0.00 C ATOM 0 H ILE A 18 -11.740 2.297 0.878 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.338 0.366 -0.630 1.00 0.00 H new ATOM 0 HB ILE A 18 -12.414 -1.440 0.959 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.141 0.568 1.107 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -11.179 0.099 2.438 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -10.579 -1.989 -0.585 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.039 -1.454 -1.451 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -10.661 -0.344 -1.260 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.027 -1.059 2.556 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -10.347 -2.222 2.287 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.292 -1.745 0.936 1.00 0.00 H new ATOM 322 N LYS A 19 -14.286 1.919 1.548 1.00 0.00 N ATOM 323 CA LYS A 19 -15.253 2.213 2.596 1.00 0.00 C ATOM 324 C LYS A 19 -16.662 2.073 2.047 1.00 0.00 C ATOM 325 O LYS A 19 -17.621 1.869 2.791 1.00 0.00 O ATOM 326 CB LYS A 19 -15.032 3.616 3.166 1.00 0.00 C ATOM 327 CG LYS A 19 -13.701 3.779 3.885 1.00 0.00 C ATOM 328 CD LYS A 19 -13.557 2.783 5.027 1.00 0.00 C ATOM 329 CE LYS A 19 -12.252 2.977 5.780 1.00 0.00 C ATOM 330 NZ LYS A 19 -12.189 4.296 6.464 1.00 0.00 N ATOM 0 H LYS A 19 -14.112 2.693 0.907 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.116 1.499 3.408 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.088 4.342 2.355 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.841 3.849 3.859 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.884 3.642 3.176 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.618 4.794 4.274 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.395 2.895 5.715 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.602 1.768 4.633 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.138 2.182 6.517 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.417 2.890 5.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.395 4.301 7.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.050 5.047 5.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.078 4.464 6.977 1.00 0.00 H new ATOM 344 N ARG A 20 -16.774 2.185 0.733 1.00 0.00 N ATOM 345 CA ARG A 20 -18.025 1.936 0.045 1.00 0.00 C ATOM 346 C ARG A 20 -18.165 0.435 -0.182 1.00 0.00 C ATOM 347 O ARG A 20 -17.194 -0.305 -0.010 1.00 0.00 O ATOM 348 CB ARG A 20 -18.040 2.691 -1.286 1.00 0.00 C ATOM 349 CG ARG A 20 -17.735 4.170 -1.150 1.00 0.00 C ATOM 350 CD ARG A 20 -18.681 4.851 -0.171 1.00 0.00 C ATOM 351 NE ARG A 20 -20.075 4.778 -0.605 1.00 0.00 N ATOM 352 CZ ARG A 20 -21.115 4.742 0.227 1.00 0.00 C ATOM 353 NH1 ARG A 20 -20.925 4.738 1.542 1.00 0.00 N ATOM 354 NH2 ARG A 20 -22.347 4.707 -0.260 1.00 0.00 N ATOM 0 H ARG A 20 -16.004 2.450 0.119 1.00 0.00 H new ATOM 0 HA ARG A 20 -18.864 2.288 0.645 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -17.311 2.239 -1.959 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -19.019 2.572 -1.750 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -16.707 4.300 -0.813 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -17.814 4.649 -2.126 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -18.583 4.385 0.809 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -18.392 5.896 -0.057 1.00 0.00 H new ATOM 0 HE ARG A 20 -20.263 4.753 -1.607 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -19.978 4.763 1.921 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -21.726 4.710 2.173 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -22.497 4.708 -1.269 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -23.145 4.679 0.374 1.00 0.00 H new ATOM 368 N PRO A 21 -19.353 -0.048 -0.586 1.00 0.00 N ATOM 369 CA PRO A 21 -19.610 -1.478 -0.704 1.00 0.00 C ATOM 370 C PRO A 21 -19.104 -2.058 -2.020 1.00 0.00 C ATOM 371 O PRO A 21 -19.722 -2.958 -2.589 1.00 0.00 O ATOM 372 CB PRO A 21 -21.131 -1.564 -0.609 1.00 0.00 C ATOM 373 CG PRO A 21 -21.639 -0.257 -1.125 1.00 0.00 C ATOM 374 CD PRO A 21 -20.526 0.753 -0.979 1.00 0.00 C ATOM 0 HA PRO A 21 -19.091 -2.056 0.061 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -21.515 -2.395 -1.201 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -21.451 -1.731 0.420 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -21.940 -0.348 -2.169 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -22.520 0.060 -0.566 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -20.348 1.286 -1.913 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -20.766 1.503 -0.225 1.00 0.00 H new ATOM 382 N SER A 22 -17.976 -1.524 -2.484 1.00 0.00 N ATOM 383 CA SER A 22 -17.305 -1.999 -3.692 1.00 0.00 C ATOM 384 C SER A 22 -18.267 -2.060 -4.881 1.00 0.00 C ATOM 385 O SER A 22 -18.809 -1.001 -5.259 1.00 0.00 O ATOM 386 CB SER A 22 -16.681 -3.371 -3.432 1.00 0.00 C ATOM 387 OG SER A 22 -15.826 -3.334 -2.297 1.00 0.00 O ATOM 388 OXT SER A 22 -18.462 -3.160 -5.450 1.00 0.00 O ATOM 0 H SER A 22 -17.499 -0.745 -2.030 1.00 0.00 H new ATOM 0 HA SER A 22 -16.517 -1.290 -3.947 1.00 0.00 H new ATOM 0 HB2 SER A 22 -17.468 -4.109 -3.275 1.00 0.00 H new ATOM 0 HB3 SER A 22 -16.115 -3.689 -4.308 1.00 0.00 H new ATOM 0 HG SER A 22 -15.440 -4.223 -2.149 1.00 0.00 H new TER 394 SER A 22