USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 280 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 Set 1.1: A 10 TYR OH : rot 30:sc= 0.37 USER MOD Set 1.2: A 14 LYS NZ :NH3+ 147:sc= 0.326 (180deg=-0.0208) USER MOD Single : A 9 LYS NZ :NH3+ -167:sc=-7.74e-05 (180deg=-0.0856) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.184 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.398 K(o=-0.4,f=-11!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 72 N VAL A 7 1.882 -7.485 -3.665 1.00 0.00 N ATOM 73 CA VAL A 7 1.684 -6.042 -3.352 1.00 0.00 C ATOM 74 C VAL A 7 2.464 -5.628 -2.108 1.00 0.00 C ATOM 75 O VAL A 7 3.055 -4.571 -2.073 1.00 0.00 O ATOM 76 CB VAL A 7 0.188 -5.814 -3.091 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.040 -4.351 -2.701 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.594 -6.121 -4.371 1.00 0.00 C ATOM 0 HA VAL A 7 2.042 -5.447 -4.192 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.150 -6.465 -2.285 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.101 -4.185 -2.515 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.527 -4.122 -1.798 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.292 -3.702 -3.512 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.658 -5.962 -4.195 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.256 -5.462 -5.171 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.426 -7.158 -4.660 1.00 0.00 H new ATOM 88 N ARG A 8 2.456 -6.463 -1.108 1.00 0.00 N ATOM 89 CA ARG A 8 3.197 -6.109 0.128 1.00 0.00 C ATOM 90 C ARG A 8 4.695 -5.980 -0.143 1.00 0.00 C ATOM 91 O ARG A 8 5.342 -5.088 0.369 1.00 0.00 O ATOM 92 CB ARG A 8 2.976 -7.212 1.176 1.00 0.00 C ATOM 93 CG ARG A 8 3.354 -6.660 2.555 1.00 0.00 C ATOM 94 CD ARG A 8 3.485 -7.816 3.549 1.00 0.00 C ATOM 95 NE ARG A 8 3.588 -7.255 4.925 1.00 0.00 N ATOM 96 CZ ARG A 8 3.769 -8.062 5.935 1.00 0.00 C ATOM 97 NH1 ARG A 8 4.950 -8.586 6.119 1.00 0.00 N ATOM 98 NH2 ARG A 8 2.763 -8.320 6.726 1.00 0.00 N ATOM 0 H ARG A 8 1.975 -7.362 -1.094 1.00 0.00 H new ATOM 0 HA ARG A 8 2.826 -5.150 0.490 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.935 -7.536 1.171 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.583 -8.086 0.939 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.294 -6.111 2.494 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.595 -5.956 2.897 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.622 -8.478 3.475 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.366 -8.414 3.318 1.00 0.00 H new ATOM 0 HE ARG A 8 3.518 -6.249 5.077 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.712 -8.363 5.479 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.111 -9.219 6.903 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.853 -7.893 6.550 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.887 -8.948 7.520 1.00 0.00 H new ATOM 112 N LYS A 9 5.223 -6.873 -0.940 1.00 0.00 N ATOM 113 CA LYS A 9 6.667 -6.805 -1.244 1.00 0.00 C ATOM 114 C LYS A 9 7.043 -5.415 -1.714 1.00 0.00 C ATOM 115 O LYS A 9 8.083 -4.899 -1.357 1.00 0.00 O ATOM 116 CB LYS A 9 6.981 -7.822 -2.357 1.00 0.00 C ATOM 117 CG LYS A 9 6.938 -9.256 -1.781 1.00 0.00 C ATOM 118 CD LYS A 9 5.481 -9.737 -1.641 1.00 0.00 C ATOM 119 CE LYS A 9 5.474 -11.257 -1.429 1.00 0.00 C ATOM 120 NZ LYS A 9 5.704 -11.964 -2.720 1.00 0.00 N ATOM 0 H LYS A 9 4.715 -7.637 -1.386 1.00 0.00 H new ATOM 0 HA LYS A 9 7.238 -7.035 -0.345 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.258 -7.724 -3.167 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.965 -7.619 -2.781 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.490 -9.933 -2.433 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.430 -9.279 -0.809 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.999 -9.238 -0.801 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.912 -9.479 -2.534 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.248 -11.534 -0.713 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.520 -11.566 -1.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.480 -12.973 -2.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.093 -11.554 -3.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.700 -11.859 -3.001 1.00 0.00 H new ATOM 134 N TYR A 10 6.202 -4.831 -2.512 1.00 0.00 N ATOM 135 CA TYR A 10 6.508 -3.480 -3.001 1.00 0.00 C ATOM 136 C TYR A 10 6.609 -2.535 -1.810 1.00 0.00 C ATOM 137 O TYR A 10 7.568 -1.808 -1.658 1.00 0.00 O ATOM 138 CB TYR A 10 5.361 -3.042 -3.934 1.00 0.00 C ATOM 139 CG TYR A 10 5.386 -1.528 -4.108 1.00 0.00 C ATOM 140 CD1 TYR A 10 4.703 -0.727 -3.228 1.00 0.00 C ATOM 141 CD2 TYR A 10 6.101 -0.949 -5.128 1.00 0.00 C ATOM 142 CE1 TYR A 10 4.731 0.636 -3.357 1.00 0.00 C ATOM 143 CE2 TYR A 10 6.132 0.423 -5.265 1.00 0.00 C ATOM 144 CZ TYR A 10 5.446 1.229 -4.379 1.00 0.00 C ATOM 145 OH TYR A 10 5.473 2.602 -4.510 1.00 0.00 O ATOM 0 H TYR A 10 5.324 -5.233 -2.841 1.00 0.00 H new ATOM 0 HA TYR A 10 7.453 -3.464 -3.544 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.462 -3.530 -4.903 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.403 -3.354 -3.518 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.137 -1.176 -2.425 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.641 -1.571 -5.826 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.190 1.252 -2.654 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.696 0.869 -6.070 1.00 0.00 H new ATOM 0 HH TYR A 10 5.380 3.017 -3.627 1.00 0.00 H new ATOM 155 N ALA A 11 5.608 -2.569 -0.995 1.00 0.00 N ATOM 156 CA ALA A 11 5.601 -1.699 0.195 1.00 0.00 C ATOM 157 C ALA A 11 6.903 -1.836 0.951 1.00 0.00 C ATOM 158 O ALA A 11 7.480 -0.865 1.399 1.00 0.00 O ATOM 159 CB ALA A 11 4.456 -2.152 1.109 1.00 0.00 C ATOM 0 H ALA A 11 4.788 -3.166 -1.103 1.00 0.00 H new ATOM 0 HA ALA A 11 5.474 -0.661 -0.112 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.430 -1.523 1.998 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.509 -2.066 0.576 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.614 -3.190 1.403 1.00 0.00 H new ATOM 165 N ARG A 12 7.337 -3.050 1.081 1.00 0.00 N ATOM 166 CA ARG A 12 8.600 -3.296 1.802 1.00 0.00 C ATOM 167 C ARG A 12 9.762 -2.635 1.075 1.00 0.00 C ATOM 168 O ARG A 12 10.575 -1.964 1.680 1.00 0.00 O ATOM 169 CB ARG A 12 8.843 -4.815 1.865 1.00 0.00 C ATOM 170 CG ARG A 12 7.893 -5.433 2.897 1.00 0.00 C ATOM 171 CD ARG A 12 8.248 -6.910 3.095 1.00 0.00 C ATOM 172 NE ARG A 12 9.471 -7.007 3.943 1.00 0.00 N ATOM 173 CZ ARG A 12 9.401 -6.715 5.215 1.00 0.00 C ATOM 174 NH1 ARG A 12 8.293 -6.962 5.862 1.00 0.00 N ATOM 175 NH2 ARG A 12 10.442 -6.187 5.799 1.00 0.00 N ATOM 0 H ARG A 12 6.870 -3.881 0.718 1.00 0.00 H new ATOM 0 HA ARG A 12 8.529 -2.878 2.806 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.677 -5.263 0.885 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.878 -5.019 2.138 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.970 -4.899 3.844 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.861 -5.338 2.560 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.419 -7.436 3.569 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.420 -7.388 2.131 1.00 0.00 H new ATOM 0 HE ARG A 12 10.358 -7.300 3.532 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.499 -7.377 5.374 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.222 -6.740 6.855 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.292 -6.009 5.263 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.406 -5.952 6.791 1.00 0.00 H new ATOM 189 N GLU A 13 9.823 -2.835 -0.216 1.00 0.00 N ATOM 190 CA GLU A 13 10.928 -2.220 -0.991 1.00 0.00 C ATOM 191 C GLU A 13 11.008 -0.727 -0.695 1.00 0.00 C ATOM 192 O GLU A 13 12.072 -0.141 -0.725 1.00 0.00 O ATOM 193 CB GLU A 13 10.649 -2.420 -2.494 1.00 0.00 C ATOM 194 CG GLU A 13 10.917 -3.879 -2.867 1.00 0.00 C ATOM 195 CD GLU A 13 12.427 -4.123 -2.907 1.00 0.00 C ATOM 196 OE1 GLU A 13 13.080 -3.362 -3.603 1.00 0.00 O ATOM 197 OE2 GLU A 13 12.843 -5.055 -2.240 1.00 0.00 O ATOM 0 H GLU A 13 9.161 -3.392 -0.757 1.00 0.00 H new ATOM 0 HA GLU A 13 11.871 -2.690 -0.712 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.616 -2.158 -2.722 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.283 -1.759 -3.085 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.449 -4.544 -2.141 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.475 -4.105 -3.837 1.00 0.00 H new ATOM 204 N LYS A 14 9.869 -0.137 -0.415 1.00 0.00 N ATOM 205 CA LYS A 14 9.841 1.326 -0.109 1.00 0.00 C ATOM 206 C LYS A 14 9.830 1.561 1.396 1.00 0.00 C ATOM 207 O LYS A 14 9.994 2.673 1.854 1.00 0.00 O ATOM 208 CB LYS A 14 8.546 1.916 -0.698 1.00 0.00 C ATOM 209 CG LYS A 14 8.475 1.604 -2.200 1.00 0.00 C ATOM 210 CD LYS A 14 9.645 2.300 -2.934 1.00 0.00 C ATOM 211 CE LYS A 14 9.276 2.507 -4.411 1.00 0.00 C ATOM 212 NZ LYS A 14 8.370 3.683 -4.562 1.00 0.00 N ATOM 0 H LYS A 14 8.963 -0.604 -0.386 1.00 0.00 H new ATOM 0 HA LYS A 14 10.726 1.797 -0.537 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.679 1.497 -0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.520 2.994 -0.538 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.522 0.527 -2.360 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.523 1.945 -2.607 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.862 3.260 -2.465 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.548 1.695 -2.856 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.180 2.659 -5.000 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.789 1.613 -4.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.559 4.152 -5.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.380 3.364 -4.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.539 4.353 -3.785 1.00 0.00 H new ATOM 226 N GLY A 15 9.640 0.504 2.142 1.00 0.00 N ATOM 227 CA GLY A 15 9.616 0.651 3.625 1.00 0.00 C ATOM 228 C GLY A 15 8.275 1.236 4.070 1.00 0.00 C ATOM 229 O GLY A 15 8.050 1.464 5.242 1.00 0.00 O ATOM 0 H GLY A 15 9.502 -0.444 1.792 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.774 -0.318 4.098 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.430 1.300 3.948 1.00 0.00 H new ATOM 233 N VAL A 16 7.411 1.465 3.118 1.00 0.00 N ATOM 234 CA VAL A 16 6.081 2.032 3.450 1.00 0.00 C ATOM 235 C VAL A 16 5.209 0.998 4.165 1.00 0.00 C ATOM 236 O VAL A 16 5.174 -0.157 3.788 1.00 0.00 O ATOM 237 CB VAL A 16 5.396 2.451 2.122 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.906 2.743 2.362 1.00 0.00 C ATOM 239 CG2 VAL A 16 6.068 3.718 1.588 1.00 0.00 C ATOM 0 H VAL A 16 7.572 1.283 2.127 1.00 0.00 H new ATOM 0 HA VAL A 16 6.206 2.887 4.114 1.00 0.00 H new ATOM 0 HB VAL A 16 5.492 1.639 1.402 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.437 3.036 1.423 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.418 1.848 2.748 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.806 3.552 3.085 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.591 4.017 0.655 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.968 4.519 2.320 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.125 3.521 1.408 1.00 0.00 H new ATOM 249 N ASP A 17 4.522 1.439 5.190 1.00 0.00 N ATOM 250 CA ASP A 17 3.645 0.507 5.947 1.00 0.00 C ATOM 251 C ASP A 17 2.267 0.428 5.293 1.00 0.00 C ATOM 252 O ASP A 17 1.472 1.340 5.397 1.00 0.00 O ATOM 253 CB ASP A 17 3.487 1.049 7.373 1.00 0.00 C ATOM 254 CG ASP A 17 2.575 0.115 8.177 1.00 0.00 C ATOM 255 OD1 ASP A 17 2.226 -0.914 7.621 1.00 0.00 O ATOM 256 OD2 ASP A 17 2.280 0.484 9.301 1.00 0.00 O ATOM 0 H ASP A 17 4.533 2.400 5.530 1.00 0.00 H new ATOM 0 HA ASP A 17 4.090 -0.488 5.955 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.462 1.126 7.854 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.064 2.053 7.347 1.00 0.00 H new ATOM 261 N ILE A 18 2.016 -0.666 4.630 1.00 0.00 N ATOM 262 CA ILE A 18 0.702 -0.839 3.955 1.00 0.00 C ATOM 263 C ILE A 18 -0.459 -0.376 4.835 1.00 0.00 C ATOM 264 O ILE A 18 -1.375 0.278 4.378 1.00 0.00 O ATOM 265 CB ILE A 18 0.541 -2.338 3.634 1.00 0.00 C ATOM 266 CG1 ILE A 18 -0.572 -2.534 2.604 1.00 0.00 C ATOM 267 CG2 ILE A 18 0.178 -3.123 4.924 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.560 -3.986 2.102 1.00 0.00 C ATOM 0 H ILE A 18 2.664 -1.447 4.527 1.00 0.00 H new ATOM 0 HA ILE A 18 0.681 -0.230 3.051 1.00 0.00 H new ATOM 0 HB ILE A 18 1.483 -2.711 3.232 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.539 -2.301 3.050 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.433 -1.848 1.768 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.066 -4.181 4.687 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.971 -2.998 5.661 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.759 -2.742 5.331 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.354 -4.124 1.368 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.403 -4.203 1.640 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.721 -4.663 2.941 1.00 0.00 H new ATOM 280 N ARG A 19 -0.388 -0.730 6.073 1.00 0.00 N ATOM 281 CA ARG A 19 -1.463 -0.340 7.029 1.00 0.00 C ATOM 282 C ARG A 19 -1.819 1.155 6.951 1.00 0.00 C ATOM 283 O ARG A 19 -2.956 1.508 6.708 1.00 0.00 O ATOM 284 CB ARG A 19 -0.965 -0.644 8.449 1.00 0.00 C ATOM 285 CG ARG A 19 -0.886 -2.161 8.644 1.00 0.00 C ATOM 286 CD ARG A 19 -0.094 -2.460 9.919 1.00 0.00 C ATOM 287 NE ARG A 19 -0.465 -1.455 10.967 1.00 0.00 N ATOM 288 CZ ARG A 19 0.402 -1.135 11.896 1.00 0.00 C ATOM 289 NH1 ARG A 19 0.459 -1.857 12.981 1.00 0.00 N ATOM 290 NH2 ARG A 19 1.177 -0.102 11.705 1.00 0.00 N ATOM 0 H ARG A 19 0.372 -1.278 6.477 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.360 -0.904 6.772 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.015 -0.194 8.607 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.639 -0.206 9.185 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.888 -2.584 8.716 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.404 -2.626 7.784 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.311 -3.469 10.270 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.976 -2.417 9.717 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.388 -1.022 10.957 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.165 -2.656 13.095 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.128 -1.623 13.715 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.101 0.440 10.844 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.858 0.163 12.416 1.00 0.00 H new ATOM 304 N LEU A 20 -0.844 1.998 7.160 1.00 0.00 N ATOM 305 CA LEU A 20 -1.110 3.464 7.106 1.00 0.00 C ATOM 306 C LEU A 20 -1.762 3.891 5.800 1.00 0.00 C ATOM 307 O LEU A 20 -2.509 4.850 5.767 1.00 0.00 O ATOM 308 CB LEU A 20 0.228 4.209 7.229 1.00 0.00 C ATOM 309 CG LEU A 20 0.956 3.771 8.504 1.00 0.00 C ATOM 310 CD1 LEU A 20 2.298 4.509 8.571 1.00 0.00 C ATOM 311 CD2 LEU A 20 0.110 4.128 9.742 1.00 0.00 C ATOM 0 H LEU A 20 0.120 1.737 7.365 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.792 3.703 7.922 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.849 4.004 6.357 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.054 5.285 7.251 1.00 0.00 H new ATOM 0 HG LEU A 20 1.116 2.693 8.488 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.833 4.211 9.473 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.896 4.257 7.695 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.121 5.584 8.593 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.635 3.813 10.644 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.052 5.205 9.774 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.852 3.618 9.685 1.00 0.00 H new ATOM 323 N VAL A 21 -1.480 3.187 4.752 1.00 0.00 N ATOM 324 CA VAL A 21 -2.088 3.567 3.452 1.00 0.00 C ATOM 325 C VAL A 21 -3.605 3.623 3.538 1.00 0.00 C ATOM 326 O VAL A 21 -4.234 2.799 4.172 1.00 0.00 O ATOM 327 CB VAL A 21 -1.673 2.540 2.393 1.00 0.00 C ATOM 328 CG1 VAL A 21 -2.060 3.063 1.004 1.00 0.00 C ATOM 329 CG2 VAL A 21 -0.154 2.364 2.451 1.00 0.00 C ATOM 0 H VAL A 21 -0.864 2.375 4.733 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.733 4.562 3.182 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.171 1.589 2.580 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.767 2.336 0.247 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.138 3.217 0.961 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.550 4.008 0.816 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.157 1.635 1.702 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.331 3.319 2.251 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.134 2.012 3.442 1.00 0.00 H new ATOM 339 N GLN A 22 -4.166 4.617 2.881 1.00 0.00 N ATOM 340 CA GLN A 22 -5.646 4.790 2.883 1.00 0.00 C ATOM 341 C GLN A 22 -6.156 5.024 1.464 1.00 0.00 C ATOM 342 O GLN A 22 -6.712 6.063 1.169 1.00 0.00 O ATOM 343 CB GLN A 22 -5.963 6.037 3.723 1.00 0.00 C ATOM 344 CG GLN A 22 -5.807 5.697 5.206 1.00 0.00 C ATOM 345 CD GLN A 22 -5.723 6.990 6.021 1.00 0.00 C ATOM 346 OE1 GLN A 22 -6.408 7.954 5.744 1.00 0.00 O ATOM 347 NE2 GLN A 22 -4.901 7.049 7.033 1.00 0.00 N ATOM 0 H GLN A 22 -3.653 5.315 2.343 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.122 3.897 3.288 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.293 6.853 3.452 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.978 6.378 3.521 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.652 5.097 5.543 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.909 5.099 5.360 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.324 6.242 7.269 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.836 7.902 7.588 1.00 0.00 H new ATOM 356 N GLY A 23 -5.961 4.055 0.606 1.00 0.00 N ATOM 357 CA GLY A 23 -6.436 4.224 -0.803 1.00 0.00 C ATOM 358 C GLY A 23 -7.911 3.856 -0.918 1.00 0.00 C ATOM 359 O GLY A 23 -8.751 4.435 -0.259 1.00 0.00 O ATOM 0 H GLY A 23 -5.502 3.168 0.813 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.287 5.256 -1.122 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.845 3.596 -1.470 1.00 0.00 H new ATOM 363 N THR A 24 -8.199 2.895 -1.761 1.00 0.00 N ATOM 364 CA THR A 24 -9.609 2.466 -1.942 1.00 0.00 C ATOM 365 C THR A 24 -9.916 1.244 -1.081 1.00 0.00 C ATOM 366 O THR A 24 -10.702 1.311 -0.157 1.00 0.00 O ATOM 367 CB THR A 24 -9.785 2.098 -3.422 1.00 0.00 C ATOM 368 OG1 THR A 24 -8.515 1.650 -3.847 1.00 0.00 O ATOM 369 CG2 THR A 24 -10.053 3.351 -4.271 1.00 0.00 C ATOM 0 H THR A 24 -7.516 2.393 -2.328 1.00 0.00 H new ATOM 0 HA THR A 24 -10.285 3.268 -1.645 1.00 0.00 H new ATOM 0 HB THR A 24 -10.600 1.382 -3.529 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.558 1.395 -4.792 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.174 3.064 -5.315 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.962 3.840 -3.921 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.213 4.039 -4.179 1.00 0.00 H new ATOM 377 N GLY A 25 -9.287 0.152 -1.405 1.00 0.00 N ATOM 378 CA GLY A 25 -9.523 -1.089 -0.623 1.00 0.00 C ATOM 379 C GLY A 25 -9.179 -0.879 0.847 1.00 0.00 C ATOM 380 O GLY A 25 -10.031 -0.971 1.710 1.00 0.00 O ATOM 0 H GLY A 25 -8.623 0.065 -2.174 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.566 -1.390 -0.717 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.919 -1.900 -1.030 1.00 0.00 H new ATOM 384 N LYS A 26 -7.937 -0.601 1.101 1.00 0.00 N ATOM 385 CA LYS A 26 -7.509 -0.384 2.503 1.00 0.00 C ATOM 386 C LYS A 26 -7.865 -1.603 3.338 1.00 0.00 C ATOM 387 O LYS A 26 -8.292 -1.497 4.469 1.00 0.00 O ATOM 388 CB LYS A 26 -8.242 0.851 3.067 1.00 0.00 C ATOM 389 CG LYS A 26 -7.496 1.347 4.319 1.00 0.00 C ATOM 390 CD LYS A 26 -8.320 2.443 5.010 1.00 0.00 C ATOM 391 CE LYS A 26 -7.796 2.641 6.437 1.00 0.00 C ATOM 392 NZ LYS A 26 -8.620 3.651 7.158 1.00 0.00 N ATOM 0 H LYS A 26 -7.201 -0.515 0.400 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.431 -0.224 2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.283 1.640 2.316 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -9.271 0.596 3.318 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.327 0.518 5.006 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.516 1.736 4.041 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.249 3.376 4.451 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.373 2.164 5.032 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.819 1.693 6.974 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.756 2.965 6.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.252 3.774 8.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.577 4.559 6.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.607 3.326 7.202 1.00 0.00 H new ATOM 406 N ASN A 27 -7.696 -2.743 2.752 1.00 0.00 N ATOM 407 CA ASN A 27 -8.010 -3.992 3.471 1.00 0.00 C ATOM 408 C ASN A 27 -7.374 -5.175 2.767 1.00 0.00 C ATOM 409 O ASN A 27 -6.456 -5.015 1.989 1.00 0.00 O ATOM 410 CB ASN A 27 -9.537 -4.171 3.476 1.00 0.00 C ATOM 411 CG ASN A 27 -10.051 -4.148 2.036 1.00 0.00 C ATOM 412 OD1 ASN A 27 -9.302 -3.951 1.100 1.00 0.00 O ATOM 413 ND2 ASN A 27 -11.321 -4.345 1.815 1.00 0.00 N ATOM 0 H ASN A 27 -7.352 -2.864 1.800 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.623 -3.939 4.489 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.803 -5.113 3.955 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -10.006 -3.376 4.055 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.680 -4.333 0.860 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.955 -4.511 2.597 1.00 0.00 H new ATOM 420 N GLY A 28 -7.866 -6.338 3.045 1.00 0.00 N ATOM 421 CA GLY A 28 -7.292 -7.541 2.392 1.00 0.00 C ATOM 422 C GLY A 28 -7.325 -7.384 0.869 1.00 0.00 C ATOM 423 O GLY A 28 -6.808 -8.216 0.148 1.00 0.00 O ATOM 0 H GLY A 28 -8.636 -6.512 3.691 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.266 -7.691 2.727 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.855 -8.427 2.686 1.00 0.00 H new ATOM 427 N ARG A 29 -7.936 -6.305 0.407 1.00 0.00 N ATOM 428 CA ARG A 29 -8.023 -6.060 -1.074 1.00 0.00 C ATOM 429 C ARG A 29 -7.412 -4.712 -1.460 1.00 0.00 C ATOM 430 O ARG A 29 -7.990 -3.967 -2.226 1.00 0.00 O ATOM 431 CB ARG A 29 -9.508 -6.048 -1.474 1.00 0.00 C ATOM 432 CG ARG A 29 -10.181 -7.335 -0.976 1.00 0.00 C ATOM 433 CD ARG A 29 -9.560 -8.550 -1.681 1.00 0.00 C ATOM 434 NE ARG A 29 -10.525 -9.684 -1.623 1.00 0.00 N ATOM 435 CZ ARG A 29 -11.622 -9.626 -2.328 1.00 0.00 C ATOM 436 NH1 ARG A 29 -11.534 -9.435 -3.616 1.00 0.00 N ATOM 437 NH2 ARG A 29 -12.769 -9.762 -1.722 1.00 0.00 N ATOM 0 H ARG A 29 -8.374 -5.591 0.990 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.471 -6.848 -1.587 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.004 -5.176 -1.047 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.604 -5.970 -2.557 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.059 -7.427 0.103 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.252 -7.296 -1.173 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.326 -8.306 -2.717 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.622 -8.827 -1.199 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.330 -10.497 -1.039 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.619 -9.334 -4.055 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.380 -9.387 -4.183 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.798 -9.911 -0.713 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.637 -9.719 -2.257 1.00 0.00 H new ATOM 451 N VAL A 30 -6.256 -4.422 -0.927 1.00 0.00 N ATOM 452 CA VAL A 30 -5.606 -3.123 -1.267 1.00 0.00 C ATOM 453 C VAL A 30 -5.130 -3.171 -2.721 1.00 0.00 C ATOM 454 O VAL A 30 -4.979 -4.241 -3.280 1.00 0.00 O ATOM 455 CB VAL A 30 -4.390 -2.911 -0.303 1.00 0.00 C ATOM 456 CG1 VAL A 30 -3.355 -1.972 -0.937 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.886 -2.267 0.994 1.00 0.00 C ATOM 0 H VAL A 30 -5.739 -5.018 -0.280 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.308 -2.297 -1.152 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.930 -3.880 -0.107 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.518 -1.837 -0.252 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.994 -2.405 -1.870 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.817 -1.006 -1.140 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.045 -2.116 1.670 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.348 -1.306 0.769 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.619 -2.920 1.467 1.00 0.00 H new ATOM 467 N LEU A 31 -4.899 -2.013 -3.316 1.00 0.00 N ATOM 468 CA LEU A 31 -4.427 -2.001 -4.753 1.00 0.00 C ATOM 469 C LEU A 31 -2.943 -1.649 -4.841 1.00 0.00 C ATOM 470 O LEU A 31 -2.319 -1.313 -3.854 1.00 0.00 O ATOM 471 CB LEU A 31 -5.247 -0.921 -5.525 1.00 0.00 C ATOM 472 CG LEU A 31 -6.520 -1.550 -6.109 1.00 0.00 C ATOM 473 CD1 LEU A 31 -7.467 -1.930 -4.970 1.00 0.00 C ATOM 474 CD2 LEU A 31 -7.206 -0.531 -7.018 1.00 0.00 C ATOM 0 H LEU A 31 -5.013 -1.097 -2.883 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.572 -2.992 -5.184 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.510 -0.103 -4.854 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.641 -0.495 -6.325 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.263 -2.442 -6.680 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.372 -2.377 -5.383 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.976 -2.647 -4.312 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.730 -1.037 -4.402 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.112 -0.969 -7.438 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.466 0.355 -6.440 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.530 -0.251 -7.826 1.00 0.00 H new ATOM 486 N LYS A 32 -2.395 -1.756 -6.027 1.00 0.00 N ATOM 487 CA LYS A 32 -0.964 -1.428 -6.189 1.00 0.00 C ATOM 488 C LYS A 32 -0.823 0.081 -6.252 1.00 0.00 C ATOM 489 O LYS A 32 0.118 0.647 -5.732 1.00 0.00 O ATOM 490 CB LYS A 32 -0.453 -2.057 -7.504 1.00 0.00 C ATOM 491 CG LYS A 32 1.081 -2.205 -7.427 1.00 0.00 C ATOM 492 CD LYS A 32 1.662 -2.431 -8.847 1.00 0.00 C ATOM 493 CE LYS A 32 1.966 -1.078 -9.506 1.00 0.00 C ATOM 494 NZ LYS A 32 2.321 -1.267 -10.941 1.00 0.00 N ATOM 0 H LYS A 32 -2.878 -2.053 -6.875 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.383 -1.818 -5.354 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.918 -3.030 -7.661 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.729 -1.431 -8.353 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.519 -1.311 -6.983 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.342 -3.043 -6.780 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.571 -3.029 -8.787 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.952 -2.991 -9.456 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.099 -0.423 -9.423 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.787 -0.588 -8.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.524 -0.343 -11.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.162 -1.875 -11.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.526 -1.715 -11.439 1.00 0.00 H new ATOM 508 N GLU A 33 -1.776 0.708 -6.896 1.00 0.00 N ATOM 509 CA GLU A 33 -1.732 2.178 -7.009 1.00 0.00 C ATOM 510 C GLU A 33 -2.063 2.775 -5.651 1.00 0.00 C ATOM 511 O GLU A 33 -1.963 3.968 -5.437 1.00 0.00 O ATOM 512 CB GLU A 33 -2.795 2.619 -8.039 1.00 0.00 C ATOM 513 CG GLU A 33 -2.489 4.044 -8.506 1.00 0.00 C ATOM 514 CD GLU A 33 -1.291 4.020 -9.460 1.00 0.00 C ATOM 515 OE1 GLU A 33 -1.543 3.847 -10.642 1.00 0.00 O ATOM 516 OE2 GLU A 33 -0.192 4.177 -8.953 1.00 0.00 O ATOM 0 H GLU A 33 -2.575 0.258 -7.343 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.745 2.514 -7.329 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.797 1.938 -8.890 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.789 2.576 -7.594 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.359 4.469 -9.007 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.272 4.681 -7.648 1.00 0.00 H new ATOM 523 N ASP A 34 -2.453 1.907 -4.757 1.00 0.00 N ATOM 524 CA ASP A 34 -2.806 2.341 -3.400 1.00 0.00 C ATOM 525 C ASP A 34 -1.560 2.875 -2.691 1.00 0.00 C ATOM 526 O ASP A 34 -1.508 4.020 -2.276 1.00 0.00 O ATOM 527 CB ASP A 34 -3.336 1.080 -2.666 1.00 0.00 C ATOM 528 CG ASP A 34 -4.406 1.448 -1.650 1.00 0.00 C ATOM 529 OD1 ASP A 34 -4.084 2.244 -0.784 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.494 0.895 -1.794 1.00 0.00 O ATOM 0 H ASP A 34 -2.539 0.904 -4.924 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.553 3.135 -3.412 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.746 0.378 -3.392 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.511 0.574 -2.164 1.00 0.00 H new ATOM 535 N ILE A 35 -0.573 2.027 -2.579 1.00 0.00 N ATOM 536 CA ILE A 35 0.670 2.442 -1.915 1.00 0.00 C ATOM 537 C ILE A 35 1.456 3.402 -2.802 1.00 0.00 C ATOM 538 O ILE A 35 2.196 4.243 -2.320 1.00 0.00 O ATOM 539 CB ILE A 35 1.508 1.190 -1.646 1.00 0.00 C ATOM 540 CG1 ILE A 35 0.599 0.089 -1.099 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.581 1.546 -0.592 1.00 0.00 C ATOM 542 CD1 ILE A 35 1.431 -1.041 -0.485 1.00 0.00 C ATOM 0 H ILE A 35 -0.585 1.067 -2.923 1.00 0.00 H new ATOM 0 HA ILE A 35 0.434 2.954 -0.982 1.00 0.00 H new ATOM 0 HB ILE A 35 1.983 0.842 -2.563 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.072 0.504 -0.347 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.026 -0.306 -1.900 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.192 0.668 -0.384 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.215 2.346 -0.974 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.094 1.875 0.326 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.766 -1.815 -0.101 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.083 -1.468 -1.247 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.036 -0.645 0.331 1.00 0.00 H new ATOM 554 N ASP A 36 1.288 3.261 -4.086 1.00 0.00 N ATOM 555 CA ASP A 36 2.016 4.159 -5.007 1.00 0.00 C ATOM 556 C ASP A 36 1.752 5.605 -4.627 1.00 0.00 C ATOM 557 O ASP A 36 2.642 6.430 -4.640 1.00 0.00 O ATOM 558 CB ASP A 36 1.495 3.921 -6.430 1.00 0.00 C ATOM 559 CG ASP A 36 2.413 4.623 -7.431 1.00 0.00 C ATOM 560 OD1 ASP A 36 3.492 4.094 -7.640 1.00 0.00 O ATOM 561 OD2 ASP A 36 1.984 5.651 -7.930 1.00 0.00 O ATOM 0 H ASP A 36 0.684 2.569 -4.529 1.00 0.00 H new ATOM 0 HA ASP A 36 3.086 3.957 -4.949 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.458 2.852 -6.641 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.478 4.300 -6.525 1.00 0.00 H new ATOM 566 N ALA A 37 0.521 5.881 -4.289 1.00 0.00 N ATOM 567 CA ALA A 37 0.163 7.263 -3.901 1.00 0.00 C ATOM 568 C ALA A 37 0.731 7.598 -2.526 1.00 0.00 C ATOM 569 O ALA A 37 1.135 8.714 -2.271 1.00 0.00 O ATOM 570 CB ALA A 37 -1.369 7.369 -3.840 1.00 0.00 C ATOM 0 H ALA A 37 -0.245 5.208 -4.267 1.00 0.00 H new ATOM 0 HA ALA A 37 0.575 7.958 -4.632 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.653 8.382 -3.555 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.789 7.136 -4.818 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.753 6.664 -3.103 1.00 0.00 H new ATOM 576 N PHE A 38 0.752 6.614 -1.660 1.00 0.00 N ATOM 577 CA PHE A 38 1.287 6.848 -0.294 1.00 0.00 C ATOM 578 C PHE A 38 2.551 7.689 -0.307 1.00 0.00 C ATOM 579 O PHE A 38 2.551 8.830 0.109 1.00 0.00 O ATOM 580 CB PHE A 38 1.648 5.503 0.322 1.00 0.00 C ATOM 581 CG PHE A 38 2.024 5.724 1.771 1.00 0.00 C ATOM 582 CD1 PHE A 38 1.039 5.859 2.711 1.00 0.00 C ATOM 583 CD2 PHE A 38 3.354 5.774 2.167 1.00 0.00 C ATOM 584 CE1 PHE A 38 1.354 6.035 4.037 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.673 5.952 3.498 1.00 0.00 C ATOM 586 CZ PHE A 38 2.671 6.082 4.433 1.00 0.00 C ATOM 0 H PHE A 38 0.423 5.666 -1.844 1.00 0.00 H new ATOM 0 HA PHE A 38 0.519 7.375 0.273 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.806 4.815 0.250 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.478 5.049 -0.220 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.003 5.827 2.408 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.140 5.674 1.433 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.567 6.137 4.769 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.708 5.989 3.806 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.918 6.221 5.475 1.00 0.00 H new ATOM 596 N LEU A 39 3.610 7.105 -0.792 1.00 0.00 N ATOM 597 CA LEU A 39 4.893 7.845 -0.840 1.00 0.00 C ATOM 598 C LEU A 39 4.847 9.013 -1.829 1.00 0.00 C ATOM 599 O LEU A 39 5.281 10.103 -1.516 1.00 0.00 O ATOM 600 CB LEU A 39 5.996 6.854 -1.259 1.00 0.00 C ATOM 601 CG LEU A 39 7.345 7.590 -1.413 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.663 8.380 -0.128 1.00 0.00 C ATOM 603 CD2 LEU A 39 8.451 6.554 -1.655 1.00 0.00 C ATOM 0 H LEU A 39 3.640 6.152 -1.155 1.00 0.00 H new ATOM 0 HA LEU A 39 5.093 8.267 0.145 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.088 6.064 -0.513 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.726 6.374 -2.200 1.00 0.00 H new ATOM 0 HG LEU A 39 7.287 8.282 -2.253 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.616 8.896 -0.245 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.875 9.110 0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.724 7.693 0.716 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.409 7.063 -1.765 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.500 5.869 -0.808 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.232 5.993 -2.563 1.00 0.00 H new