USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 194 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 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 4 HIS : no HD1:sc= -0.038 X(o=-0.038,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 106:sc= 0.529 USER MOD Single : A 17 HIS : no HD1:sc= -0.0333 X(o=-0.033,f=0) USER MOD Single : A 21 THR OG1 : rot 96:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -1.264 15.077 -1.396 1.00 0.00 N ATOM 2 CA PHE A 1 -0.212 14.053 -1.656 1.00 0.00 C ATOM 3 C PHE A 1 0.062 13.244 -0.385 1.00 0.00 C ATOM 4 O PHE A 1 0.118 12.031 -0.410 1.00 0.00 O ATOM 5 CB PHE A 1 1.027 14.853 -2.061 1.00 0.00 C ATOM 6 CG PHE A 1 1.231 14.744 -3.552 1.00 0.00 C ATOM 7 CD1 PHE A 1 0.127 14.620 -4.403 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.526 14.767 -4.085 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.316 14.519 -5.787 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.716 14.667 -5.469 1.00 0.00 C ATOM 11 CZ PHE A 1 1.611 14.543 -6.319 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.442 15.620 -2.265 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.141 14.605 -1.097 1.00 0.00 H new ATOM 0 H3 PHE A 1 -0.944 15.721 -0.645 1.00 0.00 H new ATOM 0 HA PHE A 1 -0.508 13.342 -2.427 1.00 0.00 H new ATOM 0 HB2 PHE A 1 0.908 15.898 -1.775 1.00 0.00 H new ATOM 0 HB3 PHE A 1 1.904 14.477 -1.535 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -0.872 14.602 -3.992 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.378 14.862 -3.429 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -0.536 14.423 -6.443 1.00 0.00 H new ATOM 0 HE2 PHE A 1 3.715 14.686 -5.880 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.757 14.466 -7.386 1.00 0.00 H new ATOM 23 N PHE A 2 0.235 13.907 0.726 1.00 0.00 N ATOM 24 CA PHE A 2 0.505 13.176 1.997 1.00 0.00 C ATOM 25 C PHE A 2 -0.701 12.314 2.379 1.00 0.00 C ATOM 26 O PHE A 2 -0.596 11.400 3.171 1.00 0.00 O ATOM 27 CB PHE A 2 0.737 14.268 3.041 1.00 0.00 C ATOM 28 CG PHE A 2 2.209 14.597 3.106 1.00 0.00 C ATOM 29 CD1 PHE A 2 3.063 13.827 3.905 1.00 0.00 C ATOM 30 CD2 PHE A 2 2.720 15.671 2.369 1.00 0.00 C ATOM 31 CE1 PHE A 2 4.428 14.131 3.966 1.00 0.00 C ATOM 32 CE2 PHE A 2 4.085 15.976 2.430 1.00 0.00 C ATOM 33 CZ PHE A 2 4.939 15.206 3.228 1.00 0.00 C ATOM 0 H PHE A 2 0.201 14.923 0.809 1.00 0.00 H new ATOM 0 HA PHE A 2 1.360 12.505 1.913 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.165 15.160 2.784 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.385 13.934 4.017 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.668 12.998 4.474 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.061 16.265 1.753 1.00 0.00 H new ATOM 0 HE1 PHE A 2 5.087 13.537 4.582 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.479 16.805 1.861 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.992 15.441 3.275 1.00 0.00 H new ATOM 43 N HIS A 3 -1.846 12.600 1.822 1.00 0.00 N ATOM 44 CA HIS A 3 -3.058 11.796 2.156 1.00 0.00 C ATOM 45 C HIS A 3 -2.972 10.413 1.507 1.00 0.00 C ATOM 46 O HIS A 3 -3.272 9.409 2.119 1.00 0.00 O ATOM 47 CB HIS A 3 -4.231 12.589 1.579 1.00 0.00 C ATOM 48 CG HIS A 3 -5.508 11.827 1.800 1.00 0.00 C ATOM 49 ND1 HIS A 3 -5.840 11.282 3.030 1.00 0.00 N ATOM 50 CD2 HIS A 3 -6.544 11.510 0.958 1.00 0.00 C ATOM 51 CE1 HIS A 3 -7.032 10.671 2.895 1.00 0.00 C ATOM 52 NE2 HIS A 3 -7.505 10.781 1.651 1.00 0.00 N ATOM 0 H HIS A 3 -1.996 13.354 1.151 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.164 11.635 3.229 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.292 13.567 2.055 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -4.078 12.762 0.514 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -6.604 11.785 -0.085 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -7.543 10.155 3.695 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -8.383 10.410 1.287 1.00 0.00 H new ATOM 60 N HIS A 4 -2.560 10.357 0.272 1.00 0.00 N ATOM 61 CA HIS A 4 -2.451 9.039 -0.418 1.00 0.00 C ATOM 62 C HIS A 4 -1.221 8.283 0.086 1.00 0.00 C ATOM 63 O HIS A 4 -1.314 7.171 0.567 1.00 0.00 O ATOM 64 CB HIS A 4 -2.302 9.378 -1.901 1.00 0.00 C ATOM 65 CG HIS A 4 -3.663 9.465 -2.536 1.00 0.00 C ATOM 66 ND1 HIS A 4 -3.854 9.309 -3.899 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.909 9.690 -2.005 1.00 0.00 C ATOM 68 CE1 HIS A 4 -5.171 9.440 -4.142 1.00 0.00 C ATOM 69 NE2 HIS A 4 -5.861 9.675 -3.022 1.00 0.00 N ATOM 0 H HIS A 4 -2.294 11.165 -0.290 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.316 8.402 -0.232 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.774 10.324 -2.017 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.704 8.616 -2.401 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.119 9.854 -0.958 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.616 9.364 -5.123 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.867 9.814 -2.931 1.00 0.00 H new ATOM 77 N ILE A 5 -0.070 8.881 -0.022 1.00 0.00 N ATOM 78 CA ILE A 5 1.172 8.216 0.448 1.00 0.00 C ATOM 79 C ILE A 5 0.921 7.471 1.760 1.00 0.00 C ATOM 80 O ILE A 5 1.346 6.348 1.945 1.00 0.00 O ATOM 81 CB ILE A 5 2.160 9.362 0.653 1.00 0.00 C ATOM 82 CG1 ILE A 5 3.557 8.785 0.806 1.00 0.00 C ATOM 83 CG2 ILE A 5 1.798 10.164 1.905 1.00 0.00 C ATOM 84 CD1 ILE A 5 3.653 7.978 2.103 1.00 0.00 C ATOM 0 H ILE A 5 0.064 9.811 -0.420 1.00 0.00 H new ATOM 0 HA ILE A 5 1.541 7.472 -0.258 1.00 0.00 H new ATOM 0 HB ILE A 5 2.121 10.028 -0.209 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.791 8.147 -0.046 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.292 9.589 0.814 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.513 10.977 2.036 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.795 10.577 1.795 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.828 9.511 2.777 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.658 7.569 2.203 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.439 8.627 2.952 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.930 7.163 2.079 1.00 0.00 H new ATOM 96 N PHE A 6 0.237 8.096 2.667 1.00 0.00 N ATOM 97 CA PHE A 6 -0.049 7.446 3.978 1.00 0.00 C ATOM 98 C PHE A 6 -0.969 6.236 3.794 1.00 0.00 C ATOM 99 O PHE A 6 -0.814 5.223 4.446 1.00 0.00 O ATOM 100 CB PHE A 6 -0.744 8.523 4.812 1.00 0.00 C ATOM 101 CG PHE A 6 -0.222 8.478 6.228 1.00 0.00 C ATOM 102 CD1 PHE A 6 -0.635 7.457 7.092 1.00 0.00 C ATOM 103 CD2 PHE A 6 0.672 9.457 6.675 1.00 0.00 C ATOM 104 CE1 PHE A 6 -0.152 7.416 8.405 1.00 0.00 C ATOM 105 CE2 PHE A 6 1.155 9.415 7.989 1.00 0.00 C ATOM 106 CZ PHE A 6 0.743 8.394 8.854 1.00 0.00 C ATOM 0 H PHE A 6 -0.142 9.037 2.561 1.00 0.00 H new ATOM 0 HA PHE A 6 0.859 7.078 4.456 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.564 9.507 4.378 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.822 8.364 4.805 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.325 6.702 6.746 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.989 10.244 6.007 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.470 6.629 9.072 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.845 10.170 8.335 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.116 8.361 9.867 1.00 0.00 H new ATOM 116 N ARG A 7 -1.929 6.332 2.917 1.00 0.00 N ATOM 117 CA ARG A 7 -2.857 5.186 2.704 1.00 0.00 C ATOM 118 C ARG A 7 -2.259 4.191 1.703 1.00 0.00 C ATOM 119 O ARG A 7 -2.482 2.999 1.789 1.00 0.00 O ATOM 120 CB ARG A 7 -4.152 5.815 2.168 1.00 0.00 C ATOM 121 CG ARG A 7 -4.083 5.975 0.645 1.00 0.00 C ATOM 122 CD ARG A 7 -5.440 6.449 0.117 1.00 0.00 C ATOM 123 NE ARG A 7 -6.445 5.606 0.821 1.00 0.00 N ATOM 124 CZ ARG A 7 -7.481 6.161 1.387 1.00 0.00 C ATOM 125 NH1 ARG A 7 -7.313 7.032 2.344 1.00 0.00 N ATOM 126 NH2 ARG A 7 -8.685 5.847 0.994 1.00 0.00 N ATOM 0 H ARG A 7 -2.111 7.153 2.339 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.038 4.622 3.619 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.004 5.190 2.435 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.311 6.787 2.635 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.307 6.693 0.379 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.812 5.026 0.181 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.597 7.507 0.326 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.508 6.324 -0.964 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.323 4.594 0.861 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.372 7.279 2.649 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.123 7.466 2.787 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.816 5.168 0.244 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.495 6.281 1.436 1.00 0.00 H new ATOM 140 N ALA A 8 -1.501 4.671 0.755 1.00 0.00 N ATOM 141 CA ALA A 8 -0.892 3.751 -0.249 1.00 0.00 C ATOM 142 C ALA A 8 0.349 3.073 0.336 1.00 0.00 C ATOM 143 O ALA A 8 0.684 1.959 -0.017 1.00 0.00 O ATOM 144 CB ALA A 8 -0.508 4.649 -1.425 1.00 0.00 C ATOM 0 H ALA A 8 -1.277 5.658 0.632 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.575 2.956 -0.548 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.051 4.046 -2.210 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.400 5.138 -1.816 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.202 5.405 -1.089 1.00 0.00 H new ATOM 150 N ILE A 9 1.036 3.735 1.226 1.00 0.00 N ATOM 151 CA ILE A 9 2.257 3.128 1.830 1.00 0.00 C ATOM 152 C ILE A 9 1.869 2.108 2.905 1.00 0.00 C ATOM 153 O ILE A 9 2.457 1.051 3.010 1.00 0.00 O ATOM 154 CB ILE A 9 3.017 4.301 2.449 1.00 0.00 C ATOM 155 CG1 ILE A 9 4.447 3.865 2.783 1.00 0.00 C ATOM 156 CG2 ILE A 9 2.310 4.756 3.728 1.00 0.00 C ATOM 157 CD1 ILE A 9 4.416 2.790 3.872 1.00 0.00 C ATOM 0 H ILE A 9 0.805 4.670 1.561 1.00 0.00 H new ATOM 0 HA ILE A 9 2.860 2.595 1.094 1.00 0.00 H new ATOM 0 HB ILE A 9 3.045 5.127 1.739 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.938 3.478 1.890 1.00 0.00 H new ATOM 0 HG13 ILE A 9 5.030 4.722 3.121 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.854 5.592 4.167 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.294 5.069 3.490 1.00 0.00 H new ATOM 0 HG23 ILE A 9 2.278 3.931 4.439 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.434 2.481 4.108 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.942 3.193 4.767 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.849 1.929 3.517 1.00 0.00 H new ATOM 169 N VAL A 10 0.885 2.417 3.704 1.00 0.00 N ATOM 170 CA VAL A 10 0.466 1.464 4.770 1.00 0.00 C ATOM 171 C VAL A 10 -0.155 0.212 4.147 1.00 0.00 C ATOM 172 O VAL A 10 -0.264 -0.819 4.782 1.00 0.00 O ATOM 173 CB VAL A 10 -0.573 2.222 5.596 1.00 0.00 C ATOM 174 CG1 VAL A 10 -1.829 2.449 4.752 1.00 0.00 C ATOM 175 CG2 VAL A 10 -0.934 1.401 6.835 1.00 0.00 C ATOM 0 H VAL A 10 0.354 3.287 3.665 1.00 0.00 H new ATOM 0 HA VAL A 10 1.307 1.132 5.379 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.163 3.184 5.903 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.570 2.990 5.341 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.573 3.032 3.868 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.240 1.487 4.446 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.675 1.940 7.425 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.345 0.439 6.527 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.040 1.238 7.436 1.00 0.00 H new ATOM 185 N HIS A 11 -0.561 0.290 2.910 1.00 0.00 N ATOM 186 CA HIS A 11 -1.173 -0.900 2.251 1.00 0.00 C ATOM 187 C HIS A 11 -0.079 -1.864 1.783 1.00 0.00 C ATOM 188 O HIS A 11 -0.001 -2.992 2.229 1.00 0.00 O ATOM 189 CB HIS A 11 -1.943 -0.340 1.054 1.00 0.00 C ATOM 190 CG HIS A 11 -3.417 -0.361 1.352 1.00 0.00 C ATOM 191 ND1 HIS A 11 -4.283 -1.247 0.733 1.00 0.00 N ATOM 192 CD2 HIS A 11 -4.191 0.388 2.203 1.00 0.00 C ATOM 193 CE1 HIS A 11 -5.518 -1.012 1.214 1.00 0.00 C ATOM 194 NE2 HIS A 11 -5.518 -0.025 2.114 1.00 0.00 N ATOM 0 H HIS A 11 -0.496 1.124 2.327 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.822 -1.458 2.926 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.618 0.679 0.843 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.733 -0.932 0.163 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.826 1.177 2.844 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.401 -1.555 0.910 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.318 0.346 2.626 1.00 0.00 H new ATOM 202 N VAL A 12 0.764 -1.430 0.888 1.00 0.00 N ATOM 203 CA VAL A 12 1.852 -2.324 0.392 1.00 0.00 C ATOM 204 C VAL A 12 2.514 -3.058 1.563 1.00 0.00 C ATOM 205 O VAL A 12 2.748 -4.249 1.508 1.00 0.00 O ATOM 206 CB VAL A 12 2.851 -1.390 -0.290 1.00 0.00 C ATOM 207 CG1 VAL A 12 3.231 -0.260 0.668 1.00 0.00 C ATOM 208 CG2 VAL A 12 4.107 -2.178 -0.670 1.00 0.00 C ATOM 0 H VAL A 12 0.748 -0.496 0.478 1.00 0.00 H new ATOM 0 HA VAL A 12 1.478 -3.089 -0.288 1.00 0.00 H new ATOM 0 HB VAL A 12 2.399 -0.968 -1.188 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.944 0.406 0.181 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.338 0.302 0.941 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.683 -0.681 1.566 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.820 -1.513 -1.157 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.558 -2.599 0.229 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.838 -2.984 -1.353 1.00 0.00 H new ATOM 218 N ALA A 13 2.819 -2.357 2.621 1.00 0.00 N ATOM 219 CA ALA A 13 3.468 -3.018 3.791 1.00 0.00 C ATOM 220 C ALA A 13 2.466 -3.928 4.508 1.00 0.00 C ATOM 221 O ALA A 13 2.654 -5.125 4.598 1.00 0.00 O ATOM 222 CB ALA A 13 3.901 -1.871 4.705 1.00 0.00 C ATOM 0 H ALA A 13 2.648 -1.357 2.727 1.00 0.00 H new ATOM 0 HA ALA A 13 4.310 -3.644 3.496 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.389 -2.276 5.592 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.597 -1.224 4.172 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.026 -1.294 5.004 1.00 0.00 H new ATOM 228 N LYS A 14 1.403 -3.370 5.019 1.00 0.00 N ATOM 229 CA LYS A 14 0.391 -4.205 5.730 1.00 0.00 C ATOM 230 C LYS A 14 0.087 -5.469 4.921 1.00 0.00 C ATOM 231 O LYS A 14 0.158 -6.572 5.425 1.00 0.00 O ATOM 232 CB LYS A 14 -0.850 -3.319 5.829 1.00 0.00 C ATOM 233 CG LYS A 14 -2.005 -4.122 6.430 1.00 0.00 C ATOM 234 CD LYS A 14 -1.670 -4.499 7.875 1.00 0.00 C ATOM 235 CE LYS A 14 -1.641 -3.235 8.739 1.00 0.00 C ATOM 236 NZ LYS A 14 -1.203 -3.701 10.085 1.00 0.00 N ATOM 0 H LYS A 14 1.191 -2.373 4.976 1.00 0.00 H new ATOM 0 HA LYS A 14 0.738 -4.532 6.710 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.639 -2.447 6.448 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.126 -2.949 4.841 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.923 -3.536 6.400 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.182 -5.022 5.840 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.411 -5.199 8.261 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.704 -5.003 7.916 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.951 -2.495 8.333 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.623 -2.764 8.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.158 -2.891 10.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.882 -4.400 10.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.262 -4.138 10.012 1.00 0.00 H new ATOM 250 N THR A 15 -0.250 -5.316 3.670 1.00 0.00 N ATOM 251 CA THR A 15 -0.557 -6.506 2.828 1.00 0.00 C ATOM 252 C THR A 15 0.612 -7.487 2.850 1.00 0.00 C ATOM 253 O THR A 15 0.473 -8.619 3.263 1.00 0.00 O ATOM 254 CB THR A 15 -0.731 -5.957 1.425 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.426 -4.719 1.478 1.00 0.00 O ATOM 256 CG2 THR A 15 -1.516 -6.958 0.578 1.00 0.00 C ATOM 0 H THR A 15 -0.326 -4.417 3.194 1.00 0.00 H new ATOM 0 HA THR A 15 -1.439 -7.039 3.183 1.00 0.00 H new ATOM 0 HB THR A 15 0.249 -5.796 0.975 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.798 -3.984 1.316 1.00 0.00 H new ATOM 0 HG21 THR A 15 -1.641 -6.563 -0.430 1.00 0.00 H new ATOM 0 HG22 THR A 15 -0.972 -7.902 0.533 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.496 -7.124 1.026 1.00 0.00 H new ATOM 264 N ILE A 16 1.770 -7.067 2.413 1.00 0.00 N ATOM 265 CA ILE A 16 2.936 -7.991 2.430 1.00 0.00 C ATOM 266 C ILE A 16 2.988 -8.682 3.787 1.00 0.00 C ATOM 267 O ILE A 16 3.171 -9.879 3.882 1.00 0.00 O ATOM 268 CB ILE A 16 4.162 -7.102 2.222 1.00 0.00 C ATOM 269 CG1 ILE A 16 4.143 -6.532 0.802 1.00 0.00 C ATOM 270 CG2 ILE A 16 5.432 -7.930 2.422 1.00 0.00 C ATOM 271 CD1 ILE A 16 5.003 -5.269 0.747 1.00 0.00 C ATOM 0 H ILE A 16 1.956 -6.133 2.049 1.00 0.00 H new ATOM 0 HA ILE A 16 2.882 -8.764 1.663 1.00 0.00 H new ATOM 0 HB ILE A 16 4.145 -6.284 2.942 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.520 -7.272 0.097 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.120 -6.301 0.505 1.00 0.00 H new ATOM 0 HG21 ILE A 16 6.306 -7.296 2.274 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.446 -8.337 3.433 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.450 -8.748 1.702 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.989 -4.863 -0.265 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.606 -4.528 1.441 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.028 -5.514 1.026 1.00 0.00 H new ATOM 283 N HIS A 17 2.798 -7.936 4.838 1.00 0.00 N ATOM 284 CA HIS A 17 2.804 -8.551 6.189 1.00 0.00 C ATOM 285 C HIS A 17 1.544 -9.398 6.350 1.00 0.00 C ATOM 286 O HIS A 17 1.513 -10.346 7.110 1.00 0.00 O ATOM 287 CB HIS A 17 2.802 -7.378 7.169 1.00 0.00 C ATOM 288 CG HIS A 17 4.177 -6.773 7.230 1.00 0.00 C ATOM 289 ND1 HIS A 17 4.512 -5.790 8.149 1.00 0.00 N ATOM 290 CD2 HIS A 17 5.312 -6.999 6.493 1.00 0.00 C ATOM 291 CE1 HIS A 17 5.802 -5.466 7.943 1.00 0.00 C ATOM 292 NE2 HIS A 17 6.338 -6.173 6.944 1.00 0.00 N ATOM 0 H HIS A 17 2.639 -6.929 4.818 1.00 0.00 H new ATOM 0 HA HIS A 17 3.663 -9.200 6.358 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.077 -6.628 6.853 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.499 -7.718 8.159 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.397 -7.710 5.685 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.339 -4.724 8.516 1.00 0.00 H new ATOM 0 HE2 HIS A 17 7.293 -6.119 6.589 1.00 0.00 H new ATOM 300 N ARG A 18 0.507 -9.077 5.619 1.00 0.00 N ATOM 301 CA ARG A 18 -0.739 -9.884 5.716 1.00 0.00 C ATOM 302 C ARG A 18 -0.576 -11.147 4.873 1.00 0.00 C ATOM 303 O ARG A 18 -0.880 -12.241 5.305 1.00 0.00 O ATOM 304 CB ARG A 18 -1.847 -8.992 5.153 1.00 0.00 C ATOM 305 CG ARG A 18 -3.205 -9.652 5.397 1.00 0.00 C ATOM 306 CD ARG A 18 -3.749 -10.201 4.076 1.00 0.00 C ATOM 307 NE ARG A 18 -3.663 -11.682 4.211 1.00 0.00 N ATOM 308 CZ ARG A 18 -4.291 -12.452 3.364 1.00 0.00 C ATOM 309 NH1 ARG A 18 -4.135 -12.274 2.081 1.00 0.00 N ATOM 310 NH2 ARG A 18 -5.074 -13.400 3.801 1.00 0.00 N ATOM 0 H ARG A 18 0.472 -8.296 4.964 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.967 -10.193 6.736 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.816 -8.012 5.628 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.694 -8.834 4.085 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.105 -10.458 6.124 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.903 -8.928 5.818 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.777 -9.879 3.908 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.161 -9.847 3.229 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.114 -12.094 4.965 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.522 -11.533 1.740 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.626 -12.876 1.419 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.195 -13.539 4.804 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.565 -14.002 3.139 1.00 0.00 H new ATOM 324 N LEU A 19 -0.072 -11.003 3.678 1.00 0.00 N ATOM 325 CA LEU A 19 0.140 -12.195 2.815 1.00 0.00 C ATOM 326 C LEU A 19 1.304 -13.010 3.374 1.00 0.00 C ATOM 327 O LEU A 19 1.306 -14.224 3.331 1.00 0.00 O ATOM 328 CB LEU A 19 0.483 -11.637 1.433 1.00 0.00 C ATOM 329 CG LEU A 19 -0.550 -12.124 0.417 1.00 0.00 C ATOM 330 CD1 LEU A 19 -0.135 -11.682 -0.987 1.00 0.00 C ATOM 331 CD2 LEU A 19 -0.630 -13.652 0.466 1.00 0.00 C ATOM 0 H LEU A 19 0.201 -10.112 3.264 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.731 -12.848 2.771 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.495 -10.547 1.462 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.481 -11.959 1.136 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.524 -11.699 0.658 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.872 -12.030 -1.711 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.076 -10.594 -1.023 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.839 -12.107 -1.229 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.366 -14.001 -0.258 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.345 -14.075 0.225 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.926 -13.969 1.466 1.00 0.00 H new ATOM 343 N VAL A 20 2.290 -12.345 3.911 1.00 0.00 N ATOM 344 CA VAL A 20 3.452 -13.076 4.490 1.00 0.00 C ATOM 345 C VAL A 20 3.000 -13.883 5.709 1.00 0.00 C ATOM 346 O VAL A 20 3.574 -14.901 6.040 1.00 0.00 O ATOM 347 CB VAL A 20 4.445 -11.987 4.898 1.00 0.00 C ATOM 348 CG1 VAL A 20 5.466 -12.564 5.882 1.00 0.00 C ATOM 349 CG2 VAL A 20 5.175 -11.472 3.655 1.00 0.00 C ATOM 0 H VAL A 20 2.341 -11.328 3.974 1.00 0.00 H new ATOM 0 HA VAL A 20 3.896 -13.780 3.786 1.00 0.00 H new ATOM 0 HB VAL A 20 3.906 -11.167 5.373 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.173 -11.786 6.171 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.949 -12.933 6.768 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.004 -13.385 5.408 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.883 -10.696 3.945 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.711 -12.294 3.181 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.451 -11.059 2.953 1.00 0.00 H new ATOM 359 N THR A 21 1.970 -13.437 6.379 1.00 0.00 N ATOM 360 CA THR A 21 1.482 -14.183 7.574 1.00 0.00 C ATOM 361 C THR A 21 0.624 -15.372 7.137 1.00 0.00 C ATOM 362 O THR A 21 0.601 -16.403 7.777 1.00 0.00 O ATOM 363 CB THR A 21 0.641 -13.172 8.357 1.00 0.00 C ATOM 364 OG1 THR A 21 1.500 -12.258 9.024 1.00 0.00 O ATOM 365 CG2 THR A 21 -0.218 -13.911 9.386 1.00 0.00 C ATOM 0 H THR A 21 1.448 -12.591 6.151 1.00 0.00 H new ATOM 0 HA THR A 21 2.299 -14.583 8.174 1.00 0.00 H new ATOM 0 HB THR A 21 -0.006 -12.627 7.670 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.607 -11.452 8.477 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.817 -13.191 9.944 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.877 -14.612 8.874 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.428 -14.457 10.074 1.00 0.00 H new ATOM 373 N GLY A 22 -0.081 -15.232 6.050 1.00 0.00 N ATOM 374 CA GLY A 22 -0.938 -16.353 5.567 1.00 0.00 C ATOM 375 C GLY A 22 -0.144 -17.216 4.584 1.00 0.00 C ATOM 376 O GLY A 22 0.897 -16.766 4.138 1.00 0.00 O ATOM 377 OXT GLY A 22 -0.592 -18.314 4.295 1.00 0.00 O ATOM 0 H GLY A 22 -0.102 -14.390 5.474 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.273 -16.958 6.410 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.831 -15.959 5.082 1.00 0.00 H new TER 381 GLY A 22