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 Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -156:sc= -0.0818 (180deg=-0.494) USER MOD Single : A 22 GLN : amide:sc= -1.58! K(o=-1.6!,f=-0.1) USER MOD Single : A 24 THR OG1 : rot 100:sc= -0.471 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0.0915! C(o=0.092!,f=-12!) USER MOD Single : A 32 LYS NZ :NH3+ 163:sc= -0.0269 (180deg=-0.334) USER MOD ----------------------------------------------------------------- ATOM 90 N VAL A 7 2.703 -7.271 -4.190 1.00 0.00 N ATOM 91 CA VAL A 7 2.310 -5.889 -3.791 1.00 0.00 C ATOM 92 C VAL A 7 2.894 -5.524 -2.431 1.00 0.00 C ATOM 93 O VAL A 7 3.469 -4.473 -2.267 1.00 0.00 O ATOM 94 CB VAL A 7 0.776 -5.830 -3.701 1.00 0.00 C ATOM 95 CG1 VAL A 7 0.351 -4.434 -3.231 1.00 0.00 C ATOM 96 CG2 VAL A 7 0.178 -6.103 -5.084 1.00 0.00 C ATOM 0 HA VAL A 7 2.690 -5.185 -4.532 1.00 0.00 H new ATOM 0 HB VAL A 7 0.420 -6.579 -2.994 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.736 -4.387 -3.166 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.782 -4.233 -2.250 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.704 -3.687 -3.942 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.910 -6.062 -5.025 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.532 -5.350 -5.788 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.486 -7.092 -5.425 1.00 0.00 H new ATOM 106 N ARG A 8 2.729 -6.390 -1.476 1.00 0.00 N ATOM 107 CA ARG A 8 3.274 -6.084 -0.136 1.00 0.00 C ATOM 108 C ARG A 8 4.788 -5.917 -0.200 1.00 0.00 C ATOM 109 O ARG A 8 5.349 -5.050 0.438 1.00 0.00 O ATOM 110 CB ARG A 8 2.950 -7.249 0.804 1.00 0.00 C ATOM 111 CG ARG A 8 3.356 -6.860 2.229 1.00 0.00 C ATOM 112 CD ARG A 8 2.975 -7.989 3.192 1.00 0.00 C ATOM 113 NE ARG A 8 2.964 -7.458 4.585 1.00 0.00 N ATOM 114 CZ ARG A 8 4.089 -7.111 5.147 1.00 0.00 C ATOM 115 NH1 ARG A 8 4.917 -8.045 5.533 1.00 0.00 N ATOM 116 NH2 ARG A 8 4.351 -5.843 5.303 1.00 0.00 N ATOM 0 H ARG A 8 2.247 -7.284 -1.565 1.00 0.00 H new ATOM 0 HA ARG A 8 2.828 -5.157 0.225 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.886 -7.481 0.765 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.484 -8.146 0.491 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.429 -6.674 2.275 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.859 -5.935 2.521 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.994 -8.389 2.934 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.686 -8.811 3.108 1.00 0.00 H new ATOM 0 HE ARG A 8 2.085 -7.367 5.094 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.679 -9.027 5.393 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.801 -7.792 5.974 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.681 -5.141 4.988 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.226 -5.553 5.740 1.00 0.00 H new ATOM 130 N LYS A 9 5.424 -6.758 -0.974 1.00 0.00 N ATOM 131 CA LYS A 9 6.899 -6.669 -1.096 1.00 0.00 C ATOM 132 C LYS A 9 7.315 -5.279 -1.553 1.00 0.00 C ATOM 133 O LYS A 9 8.283 -4.731 -1.071 1.00 0.00 O ATOM 134 CB LYS A 9 7.361 -7.714 -2.135 1.00 0.00 C ATOM 135 CG LYS A 9 7.335 -9.143 -1.494 1.00 0.00 C ATOM 136 CD LYS A 9 6.828 -10.172 -2.519 1.00 0.00 C ATOM 137 CE LYS A 9 7.827 -10.269 -3.669 1.00 0.00 C ATOM 138 NZ LYS A 9 7.349 -11.238 -4.693 1.00 0.00 N ATOM 0 H LYS A 9 4.984 -7.497 -1.522 1.00 0.00 H new ATOM 0 HA LYS A 9 7.358 -6.862 -0.127 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.710 -7.685 -3.009 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.368 -7.478 -2.480 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.334 -9.417 -1.156 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.690 -9.145 -0.616 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.706 -11.146 -2.045 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.849 -9.876 -2.896 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.964 -9.288 -4.124 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.799 -10.582 -3.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.040 -11.292 -5.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.241 -12.177 -4.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.432 -10.923 -5.068 1.00 0.00 H new ATOM 152 N TYR A 10 6.586 -4.733 -2.483 1.00 0.00 N ATOM 153 CA TYR A 10 6.935 -3.391 -2.966 1.00 0.00 C ATOM 154 C TYR A 10 6.966 -2.425 -1.783 1.00 0.00 C ATOM 155 O TYR A 10 7.882 -1.641 -1.632 1.00 0.00 O ATOM 156 CB TYR A 10 5.850 -2.964 -3.987 1.00 0.00 C ATOM 157 CG TYR A 10 5.781 -1.446 -4.080 1.00 0.00 C ATOM 158 CD1 TYR A 10 4.952 -0.745 -3.239 1.00 0.00 C ATOM 159 CD2 TYR A 10 6.553 -0.765 -4.987 1.00 0.00 C ATOM 160 CE1 TYR A 10 4.892 0.623 -3.299 1.00 0.00 C ATOM 161 CE2 TYR A 10 6.496 0.611 -5.055 1.00 0.00 C ATOM 162 CZ TYR A 10 5.663 1.320 -4.210 1.00 0.00 C ATOM 163 OH TYR A 10 5.605 2.697 -4.273 1.00 0.00 O ATOM 0 H TYR A 10 5.771 -5.162 -2.921 1.00 0.00 H new ATOM 0 HA TYR A 10 7.916 -3.385 -3.441 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.077 -3.385 -4.966 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.881 -3.361 -3.686 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.342 -1.276 -2.524 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.208 -1.309 -5.651 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.237 1.160 -2.629 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.106 1.138 -5.773 1.00 0.00 H new ATOM 0 HH TYR A 10 6.214 3.019 -4.970 1.00 0.00 H new ATOM 173 N ALA A 11 5.959 -2.508 -0.978 1.00 0.00 N ATOM 174 CA ALA A 11 5.883 -1.624 0.201 1.00 0.00 C ATOM 175 C ALA A 11 7.173 -1.681 0.997 1.00 0.00 C ATOM 176 O ALA A 11 7.703 -0.672 1.416 1.00 0.00 O ATOM 177 CB ALA A 11 4.732 -2.126 1.092 1.00 0.00 C ATOM 0 H ALA A 11 5.178 -3.156 -1.087 1.00 0.00 H new ATOM 0 HA ALA A 11 5.718 -0.597 -0.124 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.651 -1.491 1.974 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.797 -2.091 0.533 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.932 -3.152 1.401 1.00 0.00 H new ATOM 183 N ARG A 12 7.647 -2.869 1.189 1.00 0.00 N ATOM 184 CA ARG A 12 8.897 -3.047 1.953 1.00 0.00 C ATOM 185 C ARG A 12 10.056 -2.308 1.293 1.00 0.00 C ATOM 186 O ARG A 12 10.849 -1.672 1.959 1.00 0.00 O ATOM 187 CB ARG A 12 9.224 -4.546 1.984 1.00 0.00 C ATOM 188 CG ARG A 12 8.039 -5.323 2.586 1.00 0.00 C ATOM 189 CD ARG A 12 7.879 -4.975 4.079 1.00 0.00 C ATOM 190 NE ARG A 12 7.038 -3.751 4.207 1.00 0.00 N ATOM 191 CZ ARG A 12 6.964 -3.144 5.359 1.00 0.00 C ATOM 192 NH1 ARG A 12 7.867 -2.250 5.661 1.00 0.00 N ATOM 193 NH2 ARG A 12 5.990 -3.449 6.170 1.00 0.00 N ATOM 0 H ARG A 12 7.219 -3.730 0.847 1.00 0.00 H new ATOM 0 HA ARG A 12 8.761 -2.646 2.957 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.431 -4.904 0.975 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.123 -4.720 2.575 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.123 -5.079 2.048 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.201 -6.395 2.470 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.417 -5.806 4.611 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.856 -4.809 4.533 1.00 0.00 H new ATOM 0 HE ARG A 12 6.525 -3.392 3.402 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.614 -2.037 5.000 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.825 -1.765 6.557 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.302 -4.152 5.899 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.916 -2.985 7.075 1.00 0.00 H new ATOM 207 N GLU A 13 10.135 -2.406 -0.004 1.00 0.00 N ATOM 208 CA GLU A 13 11.242 -1.712 -0.719 1.00 0.00 C ATOM 209 C GLU A 13 11.223 -0.211 -0.448 1.00 0.00 C ATOM 210 O GLU A 13 12.139 0.324 0.146 1.00 0.00 O ATOM 211 CB GLU A 13 11.069 -1.942 -2.231 1.00 0.00 C ATOM 212 CG GLU A 13 11.382 -3.404 -2.553 1.00 0.00 C ATOM 213 CD GLU A 13 11.180 -3.646 -4.052 1.00 0.00 C ATOM 214 OE1 GLU A 13 10.032 -3.828 -4.421 1.00 0.00 O ATOM 215 OE2 GLU A 13 12.188 -3.640 -4.739 1.00 0.00 O ATOM 0 H GLU A 13 9.489 -2.930 -0.595 1.00 0.00 H new ATOM 0 HA GLU A 13 12.191 -2.115 -0.364 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.050 -1.700 -2.534 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.733 -1.283 -2.790 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.408 -3.639 -2.270 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.733 -4.063 -1.976 1.00 0.00 H new ATOM 222 N LYS A 14 10.183 0.445 -0.886 1.00 0.00 N ATOM 223 CA LYS A 14 10.098 1.911 -0.658 1.00 0.00 C ATOM 224 C LYS A 14 9.887 2.231 0.820 1.00 0.00 C ATOM 225 O LYS A 14 9.633 3.365 1.179 1.00 0.00 O ATOM 226 CB LYS A 14 8.904 2.469 -1.462 1.00 0.00 C ATOM 227 CG LYS A 14 9.111 2.194 -2.973 1.00 0.00 C ATOM 228 CD LYS A 14 9.964 3.313 -3.597 1.00 0.00 C ATOM 229 CE LYS A 14 10.479 2.849 -4.964 1.00 0.00 C ATOM 230 NZ LYS A 14 11.488 1.766 -4.803 1.00 0.00 N ATOM 0 H LYS A 14 9.396 0.032 -1.387 1.00 0.00 H new ATOM 0 HA LYS A 14 11.034 2.366 -0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.978 2.006 -1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.807 3.541 -1.289 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.601 1.230 -3.112 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.146 2.137 -3.477 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.371 4.221 -3.707 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.801 3.557 -2.943 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.647 2.491 -5.570 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.922 3.690 -5.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.107 1.741 -5.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.060 1.948 -3.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.003 0.851 -4.705 1.00 0.00 H new ATOM 244 N GLY A 15 9.990 1.234 1.652 1.00 0.00 N ATOM 245 CA GLY A 15 9.795 1.474 3.111 1.00 0.00 C ATOM 246 C GLY A 15 8.438 2.128 3.377 1.00 0.00 C ATOM 247 O GLY A 15 8.352 3.321 3.596 1.00 0.00 O ATOM 0 H GLY A 15 10.199 0.271 1.390 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.861 0.530 3.652 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.592 2.114 3.489 1.00 0.00 H new ATOM 251 N VAL A 16 7.399 1.331 3.348 1.00 0.00 N ATOM 252 CA VAL A 16 6.032 1.877 3.597 1.00 0.00 C ATOM 253 C VAL A 16 5.163 0.823 4.288 1.00 0.00 C ATOM 254 O VAL A 16 5.188 -0.337 3.927 1.00 0.00 O ATOM 255 CB VAL A 16 5.405 2.248 2.230 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.891 2.470 2.389 1.00 0.00 C ATOM 257 CG2 VAL A 16 6.044 3.546 1.718 1.00 0.00 C ATOM 0 H VAL A 16 7.439 0.329 3.163 1.00 0.00 H new ATOM 0 HA VAL A 16 6.093 2.754 4.241 1.00 0.00 H new ATOM 0 HB VAL A 16 5.581 1.436 1.524 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.458 2.730 1.423 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.426 1.557 2.760 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.714 3.280 3.096 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.606 3.812 0.756 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.862 4.348 2.434 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.118 3.401 1.601 1.00 0.00 H new ATOM 267 N ASP A 17 4.408 1.249 5.272 1.00 0.00 N ATOM 268 CA ASP A 17 3.529 0.288 5.998 1.00 0.00 C ATOM 269 C ASP A 17 2.179 0.159 5.300 1.00 0.00 C ATOM 270 O ASP A 17 1.352 1.044 5.376 1.00 0.00 O ATOM 271 CB ASP A 17 3.302 0.818 7.419 1.00 0.00 C ATOM 272 CG ASP A 17 2.451 -0.189 8.204 1.00 0.00 C ATOM 273 OD1 ASP A 17 2.070 -1.173 7.591 1.00 0.00 O ATOM 274 OD2 ASP A 17 2.235 0.083 9.373 1.00 0.00 O ATOM 0 H ASP A 17 4.364 2.214 5.600 1.00 0.00 H new ATOM 0 HA ASP A 17 4.008 -0.691 6.017 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.258 0.972 7.919 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.801 1.785 7.383 1.00 0.00 H new ATOM 279 N ILE A 18 1.983 -0.949 4.644 1.00 0.00 N ATOM 280 CA ILE A 18 0.698 -1.175 3.929 1.00 0.00 C ATOM 281 C ILE A 18 -0.504 -0.758 4.774 1.00 0.00 C ATOM 282 O ILE A 18 -1.437 -0.148 4.293 1.00 0.00 O ATOM 283 CB ILE A 18 0.609 -2.683 3.599 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.388 -2.906 2.464 1.00 0.00 C ATOM 285 CG2 ILE A 18 0.131 -3.487 4.842 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.364 -4.380 2.030 1.00 0.00 C ATOM 0 H ILE A 18 2.659 -1.710 4.572 1.00 0.00 H new ATOM 0 HA ILE A 18 0.677 -0.568 3.024 1.00 0.00 H new ATOM 0 HB ILE A 18 1.600 -3.026 3.303 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.391 -2.630 2.790 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.139 -2.265 1.618 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.074 -4.546 4.591 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.837 -3.346 5.660 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.854 -3.133 5.147 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.077 -4.532 1.220 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.637 -4.642 1.686 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.634 -5.013 2.875 1.00 0.00 H new ATOM 298 N ARG A 19 -0.447 -1.108 6.010 1.00 0.00 N ATOM 299 CA ARG A 19 -1.559 -0.764 6.943 1.00 0.00 C ATOM 300 C ARG A 19 -1.972 0.717 6.871 1.00 0.00 C ATOM 301 O ARG A 19 -3.106 1.028 6.564 1.00 0.00 O ATOM 302 CB ARG A 19 -1.077 -1.061 8.371 1.00 0.00 C ATOM 303 CG ARG A 19 -0.960 -2.579 8.564 1.00 0.00 C ATOM 304 CD ARG A 19 -0.488 -2.873 9.993 1.00 0.00 C ATOM 305 NE ARG A 19 0.012 -4.276 10.062 1.00 0.00 N ATOM 306 CZ ARG A 19 -0.778 -5.256 9.722 1.00 0.00 C ATOM 307 NH1 ARG A 19 -1.678 -5.665 10.574 1.00 0.00 N ATOM 308 NH2 ARG A 19 -0.647 -5.796 8.540 1.00 0.00 N ATOM 0 H ARG A 19 0.326 -1.624 6.431 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.429 -1.356 6.660 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.112 -0.585 8.547 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.775 -0.644 9.097 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.923 -3.056 8.381 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.256 -2.996 7.843 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.301 -2.178 10.279 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.308 -2.731 10.697 1.00 0.00 H new ATOM 0 HE ARG A 19 0.964 -4.468 10.373 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.755 -5.219 11.488 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.305 -6.430 10.326 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.066 -5.450 7.898 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.257 -6.563 8.259 1.00 0.00 H new ATOM 322 N LEU A 20 -1.048 1.596 7.150 1.00 0.00 N ATOM 323 CA LEU A 20 -1.368 3.054 7.106 1.00 0.00 C ATOM 324 C LEU A 20 -1.931 3.491 5.760 1.00 0.00 C ATOM 325 O LEU A 20 -2.639 4.476 5.677 1.00 0.00 O ATOM 326 CB LEU A 20 -0.077 3.849 7.355 1.00 0.00 C ATOM 327 CG LEU A 20 0.622 3.333 8.619 1.00 0.00 C ATOM 328 CD1 LEU A 20 1.941 4.098 8.806 1.00 0.00 C ATOM 329 CD2 LEU A 20 -0.285 3.565 9.842 1.00 0.00 C ATOM 0 H LEU A 20 -0.087 1.370 7.406 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.123 3.244 7.869 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.589 3.755 6.497 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.308 4.909 7.464 1.00 0.00 H new ATOM 0 HG LEU A 20 0.823 2.266 8.520 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.446 3.739 9.703 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.582 3.936 7.939 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.733 5.163 8.909 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.213 3.198 10.739 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.486 4.631 9.949 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.225 3.031 9.704 1.00 0.00 H new ATOM 341 N VAL A 21 -1.618 2.767 4.736 1.00 0.00 N ATOM 342 CA VAL A 21 -2.140 3.157 3.403 1.00 0.00 C ATOM 343 C VAL A 21 -3.652 3.218 3.381 1.00 0.00 C ATOM 344 O VAL A 21 -4.325 2.405 3.977 1.00 0.00 O ATOM 345 CB VAL A 21 -1.650 2.148 2.363 1.00 0.00 C ATOM 346 CG1 VAL A 21 -1.945 2.684 0.966 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.142 1.986 2.515 1.00 0.00 C ATOM 0 H VAL A 21 -1.032 1.932 4.757 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.770 4.156 3.172 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.153 1.192 2.507 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.598 1.968 0.221 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.019 2.833 0.853 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.430 3.634 0.825 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.223 1.269 1.780 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.345 2.948 2.356 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.086 1.625 3.518 1.00 0.00 H new ATOM 357 N GLN A 22 -4.158 4.209 2.680 1.00 0.00 N ATOM 358 CA GLN A 22 -5.625 4.392 2.574 1.00 0.00 C ATOM 359 C GLN A 22 -6.026 4.717 1.134 1.00 0.00 C ATOM 360 O GLN A 22 -6.600 5.754 0.870 1.00 0.00 O ATOM 361 CB GLN A 22 -5.997 5.591 3.458 1.00 0.00 C ATOM 362 CG GLN A 22 -7.529 5.666 3.623 1.00 0.00 C ATOM 363 CD GLN A 22 -7.947 7.106 3.957 1.00 0.00 C ATOM 364 OE1 GLN A 22 -9.115 7.440 3.958 1.00 0.00 O ATOM 365 NE2 GLN A 22 -7.026 7.987 4.244 1.00 0.00 N ATOM 0 H GLN A 22 -3.603 4.900 2.176 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.134 3.479 2.883 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.522 5.496 4.434 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.625 6.513 3.011 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.019 5.339 2.706 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.852 4.991 4.415 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.043 7.715 4.245 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.290 8.947 4.467 1.00 0.00 H new ATOM 374 N GLY A 23 -5.713 3.830 0.226 1.00 0.00 N ATOM 375 CA GLY A 23 -6.077 4.094 -1.199 1.00 0.00 C ATOM 376 C GLY A 23 -7.577 3.884 -1.396 1.00 0.00 C ATOM 377 O GLY A 23 -8.382 4.657 -0.912 1.00 0.00 O ATOM 0 H GLY A 23 -5.230 2.949 0.403 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.804 5.114 -1.471 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.518 3.428 -1.856 1.00 0.00 H new ATOM 381 N THR A 24 -7.924 2.847 -2.106 1.00 0.00 N ATOM 382 CA THR A 24 -9.353 2.575 -2.342 1.00 0.00 C ATOM 383 C THR A 24 -9.959 1.943 -1.094 1.00 0.00 C ATOM 384 O THR A 24 -11.042 2.294 -0.675 1.00 0.00 O ATOM 385 CB THR A 24 -9.453 1.590 -3.512 1.00 0.00 C ATOM 386 OG1 THR A 24 -8.278 0.816 -3.437 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.346 2.322 -4.859 1.00 0.00 C ATOM 0 H THR A 24 -7.276 2.182 -2.529 1.00 0.00 H new ATOM 0 HA THR A 24 -9.888 3.497 -2.570 1.00 0.00 H new ATOM 0 HB THR A 24 -10.391 1.038 -3.454 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.479 -0.042 -3.009 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.420 1.600 -5.672 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.154 3.048 -4.944 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.388 2.838 -4.918 1.00 0.00 H new ATOM 395 N GLY A 25 -9.233 1.017 -0.533 1.00 0.00 N ATOM 396 CA GLY A 25 -9.717 0.328 0.690 1.00 0.00 C ATOM 397 C GLY A 25 -8.535 -0.311 1.417 1.00 0.00 C ATOM 398 O GLY A 25 -7.907 -1.210 0.900 1.00 0.00 O ATOM 0 H GLY A 25 -8.322 0.708 -0.872 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.220 1.039 1.346 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.450 -0.434 0.425 1.00 0.00 H new ATOM 402 N LYS A 26 -8.249 0.169 2.599 1.00 0.00 N ATOM 403 CA LYS A 26 -7.110 -0.406 3.361 1.00 0.00 C ATOM 404 C LYS A 26 -7.465 -1.767 3.942 1.00 0.00 C ATOM 405 O LYS A 26 -7.082 -2.094 5.050 1.00 0.00 O ATOM 406 CB LYS A 26 -6.763 0.549 4.512 1.00 0.00 C ATOM 407 CG LYS A 26 -7.984 0.705 5.421 1.00 0.00 C ATOM 408 CD LYS A 26 -7.745 1.873 6.389 1.00 0.00 C ATOM 409 CE LYS A 26 -6.451 1.627 7.180 1.00 0.00 C ATOM 410 NZ LYS A 26 -6.445 2.444 8.425 1.00 0.00 N ATOM 0 H LYS A 26 -8.751 0.926 3.063 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.264 -0.531 2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.918 0.160 5.081 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.462 1.519 4.117 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.877 0.889 4.823 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.158 -0.216 5.978 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.673 2.809 5.835 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.588 1.971 7.072 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.365 0.570 7.430 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.587 1.881 6.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.565 2.269 8.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.506 3.453 8.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.260 2.182 9.016 1.00 0.00 H new ATOM 424 N ASN A 27 -8.188 -2.539 3.174 1.00 0.00 N ATOM 425 CA ASN A 27 -8.601 -3.905 3.636 1.00 0.00 C ATOM 426 C ASN A 27 -8.152 -4.957 2.633 1.00 0.00 C ATOM 427 O ASN A 27 -7.291 -4.710 1.816 1.00 0.00 O ATOM 428 CB ASN A 27 -10.135 -3.927 3.732 1.00 0.00 C ATOM 429 CG ASN A 27 -10.726 -3.372 2.440 1.00 0.00 C ATOM 430 OD1 ASN A 27 -10.014 -2.994 1.530 1.00 0.00 O ATOM 431 ND2 ASN A 27 -12.023 -3.300 2.314 1.00 0.00 N ATOM 0 H ASN A 27 -8.514 -2.284 2.242 1.00 0.00 H new ATOM 0 HA ASN A 27 -8.145 -4.124 4.602 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -10.486 -4.945 3.899 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -10.467 -3.332 4.583 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -12.432 -2.929 1.457 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -12.627 -3.615 3.073 1.00 0.00 H new ATOM 438 N GLY A 28 -8.736 -6.109 2.707 1.00 0.00 N ATOM 439 CA GLY A 28 -8.345 -7.181 1.755 1.00 0.00 C ATOM 440 C GLY A 28 -8.485 -6.684 0.315 1.00 0.00 C ATOM 441 O GLY A 28 -8.101 -7.364 -0.618 1.00 0.00 O ATOM 0 H GLY A 28 -9.462 -6.359 3.378 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.316 -7.488 1.943 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.972 -8.059 1.907 1.00 0.00 H new ATOM 445 N ARG A 29 -9.031 -5.495 0.162 1.00 0.00 N ATOM 446 CA ARG A 29 -9.211 -4.924 -1.215 1.00 0.00 C ATOM 447 C ARG A 29 -8.154 -3.874 -1.535 1.00 0.00 C ATOM 448 O ARG A 29 -8.425 -2.910 -2.221 1.00 0.00 O ATOM 449 CB ARG A 29 -10.595 -4.266 -1.284 1.00 0.00 C ATOM 450 CG ARG A 29 -11.635 -5.205 -0.665 1.00 0.00 C ATOM 451 CD ARG A 29 -11.580 -6.564 -1.374 1.00 0.00 C ATOM 452 NE ARG A 29 -12.849 -7.302 -1.107 1.00 0.00 N ATOM 453 CZ ARG A 29 -13.197 -8.282 -1.896 1.00 0.00 C ATOM 454 NH1 ARG A 29 -13.157 -8.095 -3.186 1.00 0.00 N ATOM 455 NH2 ARG A 29 -13.569 -9.416 -1.369 1.00 0.00 N ATOM 0 H ARG A 29 -9.357 -4.901 0.925 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.114 -5.732 -1.940 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.585 -3.315 -0.752 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.856 -4.049 -2.320 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -11.440 -5.330 0.400 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.632 -4.774 -0.758 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.444 -6.424 -2.446 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.727 -7.141 -1.017 1.00 0.00 H new ATOM 0 HE ARG A 29 -13.439 -7.043 -0.316 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.858 -7.195 -3.562 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.425 -8.848 -3.819 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.585 -9.526 -0.355 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.844 -10.192 -1.971 1.00 0.00 H new ATOM 469 N VAL A 30 -6.968 -4.082 -1.040 1.00 0.00 N ATOM 470 CA VAL A 30 -5.879 -3.098 -1.312 1.00 0.00 C ATOM 471 C VAL A 30 -5.299 -3.371 -2.700 1.00 0.00 C ATOM 472 O VAL A 30 -5.307 -4.495 -3.157 1.00 0.00 O ATOM 473 CB VAL A 30 -4.767 -3.273 -0.228 1.00 0.00 C ATOM 474 CG1 VAL A 30 -3.420 -2.727 -0.741 1.00 0.00 C ATOM 475 CG2 VAL A 30 -5.168 -2.486 1.027 1.00 0.00 C ATOM 0 H VAL A 30 -6.704 -4.881 -0.464 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.266 -2.080 -1.278 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.660 -4.334 -0.002 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.658 -2.858 0.027 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.126 -3.270 -1.639 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.522 -1.667 -0.974 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.398 -2.601 1.790 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.275 -1.431 0.776 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.116 -2.866 1.407 1.00 0.00 H new ATOM 485 N LEU A 31 -4.806 -2.333 -3.350 1.00 0.00 N ATOM 486 CA LEU A 31 -4.218 -2.525 -4.733 1.00 0.00 C ATOM 487 C LEU A 31 -2.754 -2.106 -4.767 1.00 0.00 C ATOM 488 O LEU A 31 -2.195 -1.704 -3.768 1.00 0.00 O ATOM 489 CB LEU A 31 -4.998 -1.627 -5.728 1.00 0.00 C ATOM 490 CG LEU A 31 -6.409 -2.230 -6.016 1.00 0.00 C ATOM 491 CD1 LEU A 31 -7.423 -1.702 -4.987 1.00 0.00 C ATOM 492 CD2 LEU A 31 -6.866 -1.807 -7.419 1.00 0.00 C ATOM 0 H LEU A 31 -4.783 -1.377 -2.994 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.293 -3.579 -5.000 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.102 -0.623 -5.317 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.439 -1.534 -6.659 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.351 -3.317 -5.951 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.405 -2.126 -5.193 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.107 -1.989 -3.984 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.476 -0.615 -5.053 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.851 -2.227 -7.623 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.917 -0.720 -7.473 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.155 -2.174 -8.159 1.00 0.00 H new ATOM 504 N LYS A 32 -2.147 -2.231 -5.924 1.00 0.00 N ATOM 505 CA LYS A 32 -0.725 -1.840 -6.033 1.00 0.00 C ATOM 506 C LYS A 32 -0.642 -0.332 -6.145 1.00 0.00 C ATOM 507 O LYS A 32 0.289 0.285 -5.670 1.00 0.00 O ATOM 508 CB LYS A 32 -0.116 -2.480 -7.296 1.00 0.00 C ATOM 509 CG LYS A 32 1.413 -2.383 -7.213 1.00 0.00 C ATOM 510 CD LYS A 32 2.036 -3.179 -8.362 1.00 0.00 C ATOM 511 CE LYS A 32 3.562 -3.049 -8.288 1.00 0.00 C ATOM 512 NZ LYS A 32 4.087 -3.704 -7.055 1.00 0.00 N ATOM 0 H LYS A 32 -2.576 -2.583 -6.780 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.176 -2.179 -5.154 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.424 -3.522 -7.376 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.478 -1.971 -8.189 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.726 -1.340 -7.267 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.762 -2.771 -6.256 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.744 -4.227 -8.296 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.672 -2.806 -9.319 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.014 -3.505 -9.169 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.843 -1.996 -8.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.110 -3.863 -7.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.911 -3.090 -6.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.607 -4.616 -6.915 1.00 0.00 H new ATOM 526 N GLU A 33 -1.637 0.243 -6.781 1.00 0.00 N ATOM 527 CA GLU A 33 -1.644 1.711 -6.934 1.00 0.00 C ATOM 528 C GLU A 33 -2.027 2.326 -5.600 1.00 0.00 C ATOM 529 O GLU A 33 -1.973 3.526 -5.408 1.00 0.00 O ATOM 530 CB GLU A 33 -2.698 2.096 -8.008 1.00 0.00 C ATOM 531 CG GLU A 33 -3.886 1.110 -7.952 1.00 0.00 C ATOM 532 CD GLU A 33 -3.575 -0.129 -8.804 1.00 0.00 C ATOM 533 OE1 GLU A 33 -2.401 -0.315 -9.082 1.00 0.00 O ATOM 534 OE2 GLU A 33 -4.529 -0.819 -9.127 1.00 0.00 O ATOM 0 H GLU A 33 -2.432 -0.246 -7.193 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.663 2.073 -7.242 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.050 3.114 -7.837 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.244 2.077 -8.999 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.077 0.815 -6.920 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -4.791 1.596 -8.317 1.00 0.00 H new ATOM 541 N ASP A 34 -2.409 1.464 -4.695 1.00 0.00 N ATOM 542 CA ASP A 34 -2.806 1.913 -3.356 1.00 0.00 C ATOM 543 C ASP A 34 -1.581 2.467 -2.622 1.00 0.00 C ATOM 544 O ASP A 34 -1.576 3.595 -2.156 1.00 0.00 O ATOM 545 CB ASP A 34 -3.351 0.658 -2.620 1.00 0.00 C ATOM 546 CG ASP A 34 -4.467 1.038 -1.654 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.183 1.833 -0.779 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.547 0.497 -1.850 1.00 0.00 O ATOM 0 H ASP A 34 -2.459 0.456 -4.842 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.559 2.700 -3.398 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.724 -0.062 -3.348 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.542 0.171 -2.075 1.00 0.00 H new ATOM 553 N ILE A 35 -0.558 1.658 -2.548 1.00 0.00 N ATOM 554 CA ILE A 35 0.668 2.097 -1.862 1.00 0.00 C ATOM 555 C ILE A 35 1.413 3.127 -2.713 1.00 0.00 C ATOM 556 O ILE A 35 2.015 4.052 -2.198 1.00 0.00 O ATOM 557 CB ILE A 35 1.569 0.875 -1.642 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.719 -0.299 -1.150 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.626 1.238 -0.573 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.611 -1.393 -0.553 1.00 0.00 C ATOM 0 H ILE A 35 -0.528 0.715 -2.936 1.00 0.00 H new ATOM 0 HA ILE A 35 0.406 2.554 -0.908 1.00 0.00 H new ATOM 0 HB ILE A 35 2.061 0.592 -2.573 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.008 0.048 -0.400 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.137 -0.706 -1.977 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.278 0.382 -0.401 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.220 2.083 -0.921 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.125 1.506 0.358 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.991 -2.220 -0.208 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.305 -1.752 -1.313 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.173 -0.986 0.288 1.00 0.00 H new ATOM 572 N ASP A 36 1.360 2.949 -4.006 1.00 0.00 N ATOM 573 CA ASP A 36 2.057 3.908 -4.898 1.00 0.00 C ATOM 574 C ASP A 36 1.713 5.336 -4.504 1.00 0.00 C ATOM 575 O ASP A 36 2.558 6.207 -4.500 1.00 0.00 O ATOM 576 CB ASP A 36 1.578 3.664 -6.336 1.00 0.00 C ATOM 577 CG ASP A 36 2.485 4.428 -7.308 1.00 0.00 C ATOM 578 OD1 ASP A 36 3.242 5.245 -6.814 1.00 0.00 O ATOM 579 OD2 ASP A 36 2.368 4.148 -8.489 1.00 0.00 O ATOM 0 H ASP A 36 0.869 2.188 -4.475 1.00 0.00 H new ATOM 0 HA ASP A 36 3.135 3.765 -4.816 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.599 2.598 -6.563 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.545 3.994 -6.449 1.00 0.00 H new ATOM 584 N ALA A 37 0.468 5.544 -4.183 1.00 0.00 N ATOM 585 CA ALA A 37 0.035 6.901 -3.782 1.00 0.00 C ATOM 586 C ALA A 37 0.552 7.236 -2.388 1.00 0.00 C ATOM 587 O ALA A 37 0.838 8.380 -2.086 1.00 0.00 O ATOM 588 CB ALA A 37 -1.502 6.933 -3.767 1.00 0.00 C ATOM 0 H ALA A 37 -0.263 4.833 -4.182 1.00 0.00 H new ATOM 0 HA ALA A 37 0.432 7.631 -4.487 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.842 7.926 -3.473 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.881 6.699 -4.762 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.874 6.197 -3.055 1.00 0.00 H new ATOM 594 N PHE A 38 0.657 6.231 -1.552 1.00 0.00 N ATOM 595 CA PHE A 38 1.155 6.478 -0.170 1.00 0.00 C ATOM 596 C PHE A 38 2.356 7.396 -0.167 1.00 0.00 C ATOM 597 O PHE A 38 2.289 8.523 0.281 1.00 0.00 O ATOM 598 CB PHE A 38 1.607 5.158 0.442 1.00 0.00 C ATOM 599 CG PHE A 38 1.968 5.401 1.897 1.00 0.00 C ATOM 600 CD1 PHE A 38 0.978 5.490 2.835 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.292 5.509 2.295 1.00 0.00 C ATOM 602 CE1 PHE A 38 1.283 5.675 4.164 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.600 5.697 3.628 1.00 0.00 C ATOM 604 CZ PHE A 38 2.595 5.780 4.561 1.00 0.00 C ATOM 0 H PHE A 38 0.421 5.262 -1.767 1.00 0.00 H new ATOM 0 HA PHE A 38 0.341 6.935 0.393 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.814 4.414 0.368 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.466 4.763 -0.101 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.055 5.414 2.530 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.083 5.446 1.562 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.491 5.738 4.896 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.632 5.779 3.937 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.835 5.927 5.604 1.00 0.00 H new ATOM 614 N LEU A 39 3.446 6.888 -0.670 1.00 0.00 N ATOM 615 CA LEU A 39 4.676 7.703 -0.708 1.00 0.00 C ATOM 616 C LEU A 39 4.582 8.791 -1.774 1.00 0.00 C ATOM 617 O LEU A 39 4.841 9.948 -1.505 1.00 0.00 O ATOM 618 CB LEU A 39 5.860 6.771 -1.042 1.00 0.00 C ATOM 619 CG LEU A 39 7.170 7.584 -1.124 1.00 0.00 C ATOM 620 CD1 LEU A 39 7.385 8.372 0.188 1.00 0.00 C ATOM 621 CD2 LEU A 39 8.338 6.613 -1.329 1.00 0.00 C ATOM 0 H LEU A 39 3.532 5.947 -1.053 1.00 0.00 H new ATOM 0 HA LEU A 39 4.815 8.185 0.260 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.950 5.998 -0.279 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.678 6.264 -1.990 1.00 0.00 H new ATOM 0 HG LEU A 39 7.113 8.287 -1.955 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.311 8.943 0.122 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.549 9.054 0.344 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.447 7.676 1.025 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.271 7.174 -1.389 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.385 5.918 -0.490 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.190 6.056 -2.254 1.00 0.00 H new