USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=6 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 180:sc= 0.791 USER MOD Set 1.2: A 14 LYS NZ :NH3+ -157:sc= 0.624 (180deg=0.00946) USER MOD Single : A 9 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0365) USER MOD Single : A 22 GLN : amide:sc= -0.485 X(o=-0.49,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0278 USER MOD Single : A 26 LYS NZ :NH3+ -120:sc= -0.78 (180deg=-2.65!) USER MOD Single : A 27 ASN : amide:sc= -9.13! C(o=-9.1!,f=-15!) USER MOD Single : A 32 LYS NZ :NH3+ -162:sc= -0.0855 (180deg=-0.468) USER MOD ----------------------------------------------------------------- ATOM 72 N VAL A 7 1.623 -7.522 -3.471 1.00 0.00 N ATOM 73 CA VAL A 7 1.483 -6.054 -3.323 1.00 0.00 C ATOM 74 C VAL A 7 2.301 -5.554 -2.136 1.00 0.00 C ATOM 75 O VAL A 7 2.947 -4.523 -2.208 1.00 0.00 O ATOM 76 CB VAL A 7 -0.004 -5.723 -3.080 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.150 -4.221 -2.814 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.820 -6.096 -4.325 1.00 0.00 C ATOM 0 HA VAL A 7 1.844 -5.568 -4.229 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.368 -6.287 -2.221 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.199 -3.982 -2.642 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.433 -3.949 -1.934 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.212 -3.662 -3.677 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.871 -5.863 -4.155 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.457 -5.528 -5.182 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.713 -7.162 -4.524 1.00 0.00 H new ATOM 88 N ARG A 8 2.262 -6.295 -1.059 1.00 0.00 N ATOM 89 CA ARG A 8 3.030 -5.878 0.138 1.00 0.00 C ATOM 90 C ARG A 8 4.520 -5.876 -0.155 1.00 0.00 C ATOM 91 O ARG A 8 5.262 -5.090 0.400 1.00 0.00 O ATOM 92 CB ARG A 8 2.750 -6.875 1.274 1.00 0.00 C ATOM 93 CG ARG A 8 3.414 -6.367 2.559 1.00 0.00 C ATOM 94 CD ARG A 8 3.103 -7.338 3.700 1.00 0.00 C ATOM 95 NE ARG A 8 3.812 -8.622 3.450 1.00 0.00 N ATOM 96 CZ ARG A 8 3.576 -9.647 4.223 1.00 0.00 C ATOM 97 NH1 ARG A 8 4.158 -9.704 5.389 1.00 0.00 N ATOM 98 NH2 ARG A 8 2.764 -10.578 3.804 1.00 0.00 N ATOM 0 H ARG A 8 1.735 -7.163 -0.962 1.00 0.00 H new ATOM 0 HA ARG A 8 2.725 -4.871 0.422 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.676 -6.984 1.423 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.137 -7.860 1.014 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.492 -6.285 2.418 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.047 -5.370 2.803 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.419 -6.913 4.653 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.028 -7.508 3.767 1.00 0.00 H new ATOM 0 HE ARG A 8 4.477 -8.701 2.681 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.785 -8.955 5.683 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.986 -10.497 6.007 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.326 -10.497 2.886 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.567 -11.387 4.394 1.00 0.00 H new ATOM 112 N LYS A 9 4.938 -6.755 -1.026 1.00 0.00 N ATOM 113 CA LYS A 9 6.368 -6.811 -1.361 1.00 0.00 C ATOM 114 C LYS A 9 6.845 -5.452 -1.825 1.00 0.00 C ATOM 115 O LYS A 9 7.894 -4.989 -1.425 1.00 0.00 O ATOM 116 CB LYS A 9 6.550 -7.825 -2.494 1.00 0.00 C ATOM 117 CG LYS A 9 5.876 -9.157 -2.111 1.00 0.00 C ATOM 118 CD LYS A 9 6.384 -9.625 -0.734 1.00 0.00 C ATOM 119 CE LYS A 9 6.127 -11.130 -0.575 1.00 0.00 C ATOM 120 NZ LYS A 9 7.149 -11.918 -1.323 1.00 0.00 N ATOM 0 H LYS A 9 4.346 -7.429 -1.512 1.00 0.00 H new ATOM 0 HA LYS A 9 6.945 -7.105 -0.484 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.115 -7.438 -3.415 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.611 -7.985 -2.685 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.793 -9.033 -2.086 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.093 -9.914 -2.865 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.449 -9.416 -0.638 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.878 -9.074 0.058 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.153 -11.399 0.481 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.130 -11.375 -0.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.077 -12.921 -1.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.985 -11.818 -2.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.099 -11.566 -1.088 1.00 0.00 H new ATOM 134 N TYR A 10 6.074 -4.829 -2.669 1.00 0.00 N ATOM 135 CA TYR A 10 6.477 -3.505 -3.154 1.00 0.00 C ATOM 136 C TYR A 10 6.647 -2.582 -1.957 1.00 0.00 C ATOM 137 O TYR A 10 7.653 -1.921 -1.805 1.00 0.00 O ATOM 138 CB TYR A 10 5.358 -2.982 -4.083 1.00 0.00 C ATOM 139 CG TYR A 10 5.436 -1.459 -4.194 1.00 0.00 C ATOM 140 CD1 TYR A 10 6.244 -0.863 -5.135 1.00 0.00 C ATOM 141 CD2 TYR A 10 4.715 -0.672 -3.334 1.00 0.00 C ATOM 142 CE1 TYR A 10 6.323 0.511 -5.214 1.00 0.00 C ATOM 143 CE2 TYR A 10 4.791 0.695 -3.405 1.00 0.00 C ATOM 144 CZ TYR A 10 5.596 1.303 -4.347 1.00 0.00 C ATOM 145 OH TYR A 10 5.671 2.677 -4.422 1.00 0.00 O ATOM 0 H TYR A 10 5.191 -5.185 -3.035 1.00 0.00 H new ATOM 0 HA TYR A 10 7.418 -3.550 -3.702 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.455 -3.432 -5.071 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.384 -3.277 -3.693 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.819 -1.474 -5.815 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.080 -1.134 -2.592 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.957 0.971 -5.958 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.217 1.300 -2.719 1.00 0.00 H new ATOM 0 HH TYR A 10 5.093 3.074 -3.737 1.00 0.00 H new ATOM 155 N ALA A 11 5.647 -2.556 -1.140 1.00 0.00 N ATOM 156 CA ALA A 11 5.700 -1.700 0.059 1.00 0.00 C ATOM 157 C ALA A 11 6.988 -1.940 0.813 1.00 0.00 C ATOM 158 O ALA A 11 7.656 -1.016 1.235 1.00 0.00 O ATOM 159 CB ALA A 11 4.524 -2.078 0.971 1.00 0.00 C ATOM 0 H ALA A 11 4.788 -3.095 -1.252 1.00 0.00 H new ATOM 0 HA ALA A 11 5.647 -0.653 -0.238 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.543 -1.456 1.866 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.586 -1.920 0.439 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.607 -3.127 1.256 1.00 0.00 H new ATOM 165 N ARG A 12 7.310 -3.183 0.967 1.00 0.00 N ATOM 166 CA ARG A 12 8.544 -3.529 1.689 1.00 0.00 C ATOM 167 C ARG A 12 9.760 -2.978 0.958 1.00 0.00 C ATOM 168 O ARG A 12 10.628 -2.375 1.557 1.00 0.00 O ATOM 169 CB ARG A 12 8.652 -5.061 1.767 1.00 0.00 C ATOM 170 CG ARG A 12 7.654 -5.579 2.810 1.00 0.00 C ATOM 171 CD ARG A 12 7.767 -7.103 2.897 1.00 0.00 C ATOM 172 NE ARG A 12 6.811 -7.603 3.946 1.00 0.00 N ATOM 173 CZ ARG A 12 7.182 -8.557 4.768 1.00 0.00 C ATOM 174 NH1 ARG A 12 7.784 -8.231 5.879 1.00 0.00 N ATOM 175 NH2 ARG A 12 6.939 -9.798 4.447 1.00 0.00 N ATOM 0 H ARG A 12 6.768 -3.975 0.622 1.00 0.00 H new ATOM 0 HA ARG A 12 8.511 -3.096 2.689 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.442 -5.503 0.793 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.666 -5.354 2.038 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.859 -5.131 3.782 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.639 -5.292 2.534 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.537 -7.554 1.932 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.788 -7.392 3.149 1.00 0.00 H new ATOM 0 HE ARG A 12 5.876 -7.201 4.018 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.958 -7.250 6.096 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.080 -8.958 6.531 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.468 -10.015 3.569 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.221 -10.552 5.074 1.00 0.00 H new ATOM 189 N GLU A 13 9.802 -3.191 -0.330 1.00 0.00 N ATOM 190 CA GLU A 13 10.954 -2.680 -1.111 1.00 0.00 C ATOM 191 C GLU A 13 11.162 -1.198 -0.834 1.00 0.00 C ATOM 192 O GLU A 13 12.278 -0.737 -0.698 1.00 0.00 O ATOM 193 CB GLU A 13 10.660 -2.871 -2.609 1.00 0.00 C ATOM 194 CG GLU A 13 10.753 -4.358 -2.956 1.00 0.00 C ATOM 195 CD GLU A 13 10.371 -4.558 -4.425 1.00 0.00 C ATOM 196 OE1 GLU A 13 10.400 -3.566 -5.133 1.00 0.00 O ATOM 197 OE2 GLU A 13 10.069 -5.694 -4.757 1.00 0.00 O ATOM 0 H GLU A 13 9.094 -3.692 -0.867 1.00 0.00 H new ATOM 0 HA GLU A 13 11.853 -3.226 -0.825 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.667 -2.491 -2.848 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.371 -2.301 -3.207 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.765 -4.722 -2.778 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.089 -4.936 -2.313 1.00 0.00 H new ATOM 204 N LYS A 14 10.073 -0.475 -0.756 1.00 0.00 N ATOM 205 CA LYS A 14 10.175 0.982 -0.488 1.00 0.00 C ATOM 206 C LYS A 14 10.360 1.240 1.005 1.00 0.00 C ATOM 207 O LYS A 14 11.414 1.664 1.437 1.00 0.00 O ATOM 208 CB LYS A 14 8.865 1.656 -0.957 1.00 0.00 C ATOM 209 CG LYS A 14 8.741 1.543 -2.498 1.00 0.00 C ATOM 210 CD LYS A 14 9.495 2.718 -3.175 1.00 0.00 C ATOM 211 CE LYS A 14 8.579 3.957 -3.253 1.00 0.00 C ATOM 212 NZ LYS A 14 7.752 3.916 -4.492 1.00 0.00 N ATOM 0 H LYS A 14 9.124 -0.833 -0.866 1.00 0.00 H new ATOM 0 HA LYS A 14 11.034 1.389 -1.022 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.009 1.181 -0.478 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.857 2.704 -0.658 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.153 0.592 -2.836 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.691 1.557 -2.789 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.396 2.957 -2.610 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.814 2.428 -4.176 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.931 3.994 -2.377 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.183 4.864 -3.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.448 4.880 -4.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.315 3.520 -5.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.915 3.319 -4.331 1.00 0.00 H new ATOM 226 N GLY A 15 9.325 0.979 1.774 1.00 0.00 N ATOM 227 CA GLY A 15 9.419 1.203 3.255 1.00 0.00 C ATOM 228 C GLY A 15 8.126 1.830 3.789 1.00 0.00 C ATOM 229 O GLY A 15 8.153 2.614 4.716 1.00 0.00 O ATOM 0 H GLY A 15 8.428 0.624 1.444 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.606 0.255 3.760 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.264 1.855 3.477 1.00 0.00 H new ATOM 233 N VAL A 16 7.015 1.464 3.190 1.00 0.00 N ATOM 234 CA VAL A 16 5.694 2.022 3.639 1.00 0.00 C ATOM 235 C VAL A 16 4.863 0.948 4.338 1.00 0.00 C ATOM 236 O VAL A 16 4.823 -0.188 3.905 1.00 0.00 O ATOM 237 CB VAL A 16 4.935 2.501 2.381 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.495 2.882 2.750 1.00 0.00 C ATOM 239 CG2 VAL A 16 5.641 3.732 1.812 1.00 0.00 C ATOM 0 H VAL A 16 6.965 0.806 2.413 1.00 0.00 H new ATOM 0 HA VAL A 16 5.861 2.840 4.340 1.00 0.00 H new ATOM 0 HB VAL A 16 4.919 1.698 1.644 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.968 3.218 1.857 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.985 2.014 3.168 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.509 3.685 3.487 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.112 4.077 0.924 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.649 4.525 2.560 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.666 3.473 1.546 1.00 0.00 H new ATOM 249 N ASP A 17 4.213 1.327 5.412 1.00 0.00 N ATOM 250 CA ASP A 17 3.378 0.340 6.153 1.00 0.00 C ATOM 251 C ASP A 17 1.991 0.235 5.524 1.00 0.00 C ATOM 252 O ASP A 17 1.273 1.209 5.430 1.00 0.00 O ATOM 253 CB ASP A 17 3.237 0.817 7.608 1.00 0.00 C ATOM 254 CG ASP A 17 2.792 -0.359 8.481 1.00 0.00 C ATOM 255 OD1 ASP A 17 1.623 -0.697 8.381 1.00 0.00 O ATOM 256 OD2 ASP A 17 3.646 -0.855 9.198 1.00 0.00 O ATOM 0 H ASP A 17 4.226 2.269 5.802 1.00 0.00 H new ATOM 0 HA ASP A 17 3.855 -0.639 6.113 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.187 1.213 7.967 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.510 1.627 7.669 1.00 0.00 H new ATOM 261 N ILE A 18 1.644 -0.949 5.113 1.00 0.00 N ATOM 262 CA ILE A 18 0.315 -1.155 4.485 1.00 0.00 C ATOM 263 C ILE A 18 -0.806 -0.527 5.321 1.00 0.00 C ATOM 264 O ILE A 18 -1.694 0.119 4.798 1.00 0.00 O ATOM 265 CB ILE A 18 0.099 -2.693 4.356 1.00 0.00 C ATOM 266 CG1 ILE A 18 -0.906 -2.998 3.222 1.00 0.00 C ATOM 267 CG2 ILE A 18 -0.455 -3.283 5.691 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.166 -3.051 1.872 1.00 0.00 C ATOM 0 H ILE A 18 2.225 -1.784 5.185 1.00 0.00 H new ATOM 0 HA ILE A 18 0.287 -0.672 3.508 1.00 0.00 H new ATOM 0 HB ILE A 18 1.062 -3.150 4.129 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.405 -3.948 3.411 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.680 -2.231 3.193 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.599 -4.358 5.582 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.255 -3.092 6.495 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.408 -2.811 5.929 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.878 -3.266 1.075 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.313 -2.090 1.681 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.592 -3.834 1.903 1.00 0.00 H new ATOM 280 N ARG A 19 -0.731 -0.737 6.593 1.00 0.00 N ATOM 281 CA ARG A 19 -1.767 -0.177 7.507 1.00 0.00 C ATOM 282 C ARG A 19 -1.946 1.336 7.340 1.00 0.00 C ATOM 283 O ARG A 19 -3.054 1.816 7.204 1.00 0.00 O ATOM 284 CB ARG A 19 -1.318 -0.456 8.951 1.00 0.00 C ATOM 285 CG ARG A 19 -2.488 -0.198 9.904 1.00 0.00 C ATOM 286 CD ARG A 19 -1.976 -0.232 11.348 1.00 0.00 C ATOM 287 NE ARG A 19 -1.586 -1.635 11.689 1.00 0.00 N ATOM 288 CZ ARG A 19 -0.711 -1.850 12.638 1.00 0.00 C ATOM 289 NH1 ARG A 19 -0.860 -1.243 13.784 1.00 0.00 N ATOM 290 NH2 ARG A 19 0.279 -2.669 12.408 1.00 0.00 N ATOM 0 H ARG A 19 0.005 -1.275 7.051 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.721 -0.648 7.269 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.978 -1.487 9.045 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.474 0.183 9.211 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.942 0.769 9.689 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.262 -0.952 9.762 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.121 0.435 11.461 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.749 0.121 12.031 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.999 -2.419 11.185 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.649 -0.613 13.929 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.188 -1.399 14.535 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.361 -3.129 11.501 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.971 -2.849 13.135 1.00 0.00 H new ATOM 304 N LEU A 20 -0.862 2.056 7.351 1.00 0.00 N ATOM 305 CA LEU A 20 -0.961 3.532 7.197 1.00 0.00 C ATOM 306 C LEU A 20 -1.672 3.928 5.907 1.00 0.00 C ATOM 307 O LEU A 20 -2.383 4.915 5.869 1.00 0.00 O ATOM 308 CB LEU A 20 0.463 4.117 7.158 1.00 0.00 C ATOM 309 CG LEU A 20 1.114 4.015 8.550 1.00 0.00 C ATOM 310 CD1 LEU A 20 2.574 4.481 8.435 1.00 0.00 C ATOM 311 CD2 LEU A 20 0.359 4.916 9.564 1.00 0.00 C ATOM 0 H LEU A 20 0.084 1.689 7.459 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.536 3.919 8.038 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.066 3.580 6.426 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.428 5.159 6.839 1.00 0.00 H new ATOM 0 HG LEU A 20 1.070 2.985 8.903 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.054 4.417 9.411 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.104 3.844 7.727 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.600 5.513 8.085 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.830 4.834 10.544 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.397 5.952 9.228 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.680 4.595 9.633 1.00 0.00 H new ATOM 323 N VAL A 21 -1.475 3.163 4.877 1.00 0.00 N ATOM 324 CA VAL A 21 -2.138 3.497 3.589 1.00 0.00 C ATOM 325 C VAL A 21 -3.655 3.354 3.662 1.00 0.00 C ATOM 326 O VAL A 21 -4.177 2.431 4.258 1.00 0.00 O ATOM 327 CB VAL A 21 -1.604 2.551 2.505 1.00 0.00 C ATOM 328 CG1 VAL A 21 -2.025 3.072 1.123 1.00 0.00 C ATOM 329 CG2 VAL A 21 -0.076 2.518 2.583 1.00 0.00 C ATOM 0 H VAL A 21 -0.890 2.328 4.868 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.915 4.538 3.357 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.007 1.550 2.658 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.647 2.402 0.351 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.113 3.114 1.066 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.615 4.070 0.970 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.313 1.848 1.816 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.318 3.521 2.422 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.231 2.161 3.566 1.00 0.00 H new ATOM 339 N GLN A 22 -4.332 4.294 3.042 1.00 0.00 N ATOM 340 CA GLN A 22 -5.818 4.282 3.027 1.00 0.00 C ATOM 341 C GLN A 22 -6.313 4.771 1.665 1.00 0.00 C ATOM 342 O GLN A 22 -7.041 5.739 1.576 1.00 0.00 O ATOM 343 CB GLN A 22 -6.299 5.260 4.107 1.00 0.00 C ATOM 344 CG GLN A 22 -6.177 4.595 5.479 1.00 0.00 C ATOM 345 CD GLN A 22 -6.714 5.545 6.553 1.00 0.00 C ATOM 346 OE1 GLN A 22 -6.121 5.713 7.600 1.00 0.00 O ATOM 347 NE2 GLN A 22 -7.831 6.184 6.334 1.00 0.00 N ATOM 0 H GLN A 22 -3.906 5.075 2.542 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.196 3.276 3.211 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.705 6.173 4.078 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.334 5.547 3.920 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.736 3.659 5.493 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.136 4.347 5.684 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.333 6.047 5.457 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.201 6.820 7.040 1.00 0.00 H new ATOM 356 N GLY A 23 -5.906 4.083 0.629 1.00 0.00 N ATOM 357 CA GLY A 23 -6.339 4.493 -0.743 1.00 0.00 C ATOM 358 C GLY A 23 -7.758 4.028 -1.056 1.00 0.00 C ATOM 359 O GLY A 23 -8.719 4.600 -0.577 1.00 0.00 O ATOM 0 H GLY A 23 -5.299 3.264 0.671 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.285 5.578 -0.831 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.651 4.079 -1.480 1.00 0.00 H new ATOM 363 N THR A 24 -7.861 2.992 -1.866 1.00 0.00 N ATOM 364 CA THR A 24 -9.198 2.455 -2.242 1.00 0.00 C ATOM 365 C THR A 24 -9.347 1.019 -1.774 1.00 0.00 C ATOM 366 O THR A 24 -10.114 0.729 -0.878 1.00 0.00 O ATOM 367 CB THR A 24 -9.276 2.488 -3.774 1.00 0.00 C ATOM 368 OG1 THR A 24 -7.943 2.332 -4.214 1.00 0.00 O ATOM 369 CG2 THR A 24 -9.681 3.880 -4.273 1.00 0.00 C ATOM 0 H THR A 24 -7.069 2.500 -2.279 1.00 0.00 H new ATOM 0 HA THR A 24 -9.987 3.049 -1.781 1.00 0.00 H new ATOM 0 HB THR A 24 -9.984 1.736 -4.124 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.919 2.342 -5.194 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.729 3.876 -5.362 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.658 4.142 -3.868 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.944 4.613 -3.945 1.00 0.00 H new ATOM 377 N GLY A 25 -8.606 0.144 -2.403 1.00 0.00 N ATOM 378 CA GLY A 25 -8.670 -1.298 -2.025 1.00 0.00 C ATOM 379 C GLY A 25 -8.742 -1.451 -0.516 1.00 0.00 C ATOM 380 O GLY A 25 -9.612 -2.102 0.008 1.00 0.00 O ATOM 0 H GLY A 25 -7.960 0.366 -3.161 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.542 -1.762 -2.485 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.793 -1.819 -2.408 1.00 0.00 H new ATOM 384 N LYS A 26 -7.818 -0.833 0.138 1.00 0.00 N ATOM 385 CA LYS A 26 -7.781 -0.903 1.614 1.00 0.00 C ATOM 386 C LYS A 26 -7.920 -2.354 2.098 1.00 0.00 C ATOM 387 O LYS A 26 -8.002 -3.272 1.308 1.00 0.00 O ATOM 388 CB LYS A 26 -8.963 -0.051 2.162 1.00 0.00 C ATOM 389 CG LYS A 26 -8.492 1.393 2.411 1.00 0.00 C ATOM 390 CD LYS A 26 -9.618 2.185 3.102 1.00 0.00 C ATOM 391 CE LYS A 26 -10.853 2.262 2.179 1.00 0.00 C ATOM 392 NZ LYS A 26 -11.757 1.104 2.425 1.00 0.00 N ATOM 0 H LYS A 26 -7.078 -0.276 -0.288 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.826 -0.521 1.976 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.788 -0.057 1.450 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -9.338 -0.486 3.088 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.597 1.393 3.033 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.224 1.868 1.467 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.887 1.705 4.043 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.271 3.190 3.344 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.389 3.194 2.355 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.536 2.269 1.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.862 0.553 1.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.352 0.499 3.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.689 1.450 2.730 1.00 0.00 H new ATOM 406 N ASN A 27 -7.944 -2.514 3.401 1.00 0.00 N ATOM 407 CA ASN A 27 -8.074 -3.875 3.994 1.00 0.00 C ATOM 408 C ASN A 27 -7.186 -4.890 3.272 1.00 0.00 C ATOM 409 O ASN A 27 -6.373 -4.533 2.442 1.00 0.00 O ATOM 410 CB ASN A 27 -9.551 -4.327 3.917 1.00 0.00 C ATOM 411 CG ASN A 27 -9.964 -4.538 2.465 1.00 0.00 C ATOM 412 OD1 ASN A 27 -9.938 -5.638 1.953 1.00 0.00 O ATOM 413 ND2 ASN A 27 -10.363 -3.514 1.770 1.00 0.00 N ATOM 0 H ASN A 27 -7.879 -1.754 4.078 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.749 -3.827 5.033 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.685 -5.252 4.479 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -10.193 -3.577 4.380 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.652 -3.638 0.800 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -10.387 -2.587 2.195 1.00 0.00 H new ATOM 420 N GLY A 28 -7.358 -6.137 3.603 1.00 0.00 N ATOM 421 CA GLY A 28 -6.533 -7.197 2.951 1.00 0.00 C ATOM 422 C GLY A 28 -6.610 -7.098 1.430 1.00 0.00 C ATOM 423 O GLY A 28 -5.902 -7.795 0.729 1.00 0.00 O ATOM 0 H GLY A 28 -8.030 -6.471 4.294 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.496 -7.103 3.272 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -6.879 -8.180 3.272 1.00 0.00 H new ATOM 427 N ARG A 29 -7.470 -6.231 0.944 1.00 0.00 N ATOM 428 CA ARG A 29 -7.615 -6.067 -0.543 1.00 0.00 C ATOM 429 C ARG A 29 -7.096 -4.716 -1.016 1.00 0.00 C ATOM 430 O ARG A 29 -7.739 -4.044 -1.795 1.00 0.00 O ATOM 431 CB ARG A 29 -9.109 -6.172 -0.894 1.00 0.00 C ATOM 432 CG ARG A 29 -9.659 -7.512 -0.375 1.00 0.00 C ATOM 433 CD ARG A 29 -8.958 -8.678 -1.095 1.00 0.00 C ATOM 434 NE ARG A 29 -9.846 -9.874 -1.055 1.00 0.00 N ATOM 435 CZ ARG A 29 -10.011 -10.512 0.071 1.00 0.00 C ATOM 436 NH1 ARG A 29 -10.723 -9.955 1.013 1.00 0.00 N ATOM 437 NH2 ARG A 29 -9.460 -11.685 0.218 1.00 0.00 N ATOM 0 H ARG A 29 -8.075 -5.633 1.507 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.031 -6.844 -1.036 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.658 -5.343 -0.448 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.247 -6.102 -1.973 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.500 -7.589 0.701 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.735 -7.563 -0.543 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.738 -8.406 -2.127 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.005 -8.900 -0.614 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.321 -10.191 -1.900 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.139 -9.036 0.862 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.863 -10.439 1.900 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.911 -12.089 -0.541 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.578 -12.198 1.092 1.00 0.00 H new ATOM 451 N VAL A 30 -5.938 -4.341 -0.540 1.00 0.00 N ATOM 452 CA VAL A 30 -5.363 -3.031 -0.960 1.00 0.00 C ATOM 453 C VAL A 30 -4.989 -3.100 -2.447 1.00 0.00 C ATOM 454 O VAL A 30 -4.797 -4.174 -2.983 1.00 0.00 O ATOM 455 CB VAL A 30 -4.087 -2.762 -0.092 1.00 0.00 C ATOM 456 CG1 VAL A 30 -3.125 -1.822 -0.829 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.509 -2.092 1.222 1.00 0.00 C ATOM 0 H VAL A 30 -5.371 -4.879 0.115 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.083 -2.226 -0.817 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.587 -3.711 0.101 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.244 -1.646 -0.212 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.822 -2.277 -1.772 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.624 -0.874 -1.028 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.627 -1.901 1.833 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.011 -1.149 1.005 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.190 -2.749 1.763 1.00 0.00 H new ATOM 467 N LEU A 31 -4.887 -1.950 -3.086 1.00 0.00 N ATOM 468 CA LEU A 31 -4.524 -1.943 -4.552 1.00 0.00 C ATOM 469 C LEU A 31 -3.064 -1.523 -4.765 1.00 0.00 C ATOM 470 O LEU A 31 -2.379 -1.142 -3.837 1.00 0.00 O ATOM 471 CB LEU A 31 -5.454 -0.921 -5.270 1.00 0.00 C ATOM 472 CG LEU A 31 -6.781 -1.618 -5.676 1.00 0.00 C ATOM 473 CD1 LEU A 31 -7.884 -0.564 -5.825 1.00 0.00 C ATOM 474 CD2 LEU A 31 -6.600 -2.338 -7.022 1.00 0.00 C ATOM 0 H LEU A 31 -5.036 -1.032 -2.667 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.648 -2.948 -4.955 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.661 -0.078 -4.611 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.957 -0.520 -6.154 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.054 -2.340 -4.907 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.817 -1.051 -6.110 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.021 -0.044 -4.877 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.600 0.154 -6.594 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.534 -2.825 -7.302 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.325 -1.613 -7.788 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.813 -3.087 -6.931 1.00 0.00 H new ATOM 486 N LYS A 32 -2.616 -1.621 -5.989 1.00 0.00 N ATOM 487 CA LYS A 32 -1.215 -1.235 -6.284 1.00 0.00 C ATOM 488 C LYS A 32 -1.075 0.278 -6.244 1.00 0.00 C ATOM 489 O LYS A 32 -0.224 0.808 -5.554 1.00 0.00 O ATOM 490 CB LYS A 32 -0.854 -1.731 -7.701 1.00 0.00 C ATOM 491 CG LYS A 32 0.675 -1.607 -7.927 1.00 0.00 C ATOM 492 CD LYS A 32 1.380 -2.869 -7.407 1.00 0.00 C ATOM 493 CE LYS A 32 2.889 -2.732 -7.636 1.00 0.00 C ATOM 494 NZ LYS A 32 3.188 -2.615 -9.092 1.00 0.00 N ATOM 0 H LYS A 32 -3.158 -1.949 -6.788 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.552 -1.679 -5.542 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.166 -2.768 -7.824 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.390 -1.146 -8.449 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.886 -1.472 -8.988 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.058 -0.726 -7.412 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.172 -3.006 -6.346 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.000 -3.751 -7.922 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.264 -1.854 -7.110 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.406 -3.597 -7.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.192 -2.828 -9.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.599 -3.288 -9.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.981 -1.647 -9.412 1.00 0.00 H new ATOM 508 N GLU A 33 -1.917 0.951 -6.984 1.00 0.00 N ATOM 509 CA GLU A 33 -1.846 2.431 -6.997 1.00 0.00 C ATOM 510 C GLU A 33 -2.143 2.973 -5.612 1.00 0.00 C ATOM 511 O GLU A 33 -2.042 4.158 -5.362 1.00 0.00 O ATOM 512 CB GLU A 33 -2.906 2.965 -7.973 1.00 0.00 C ATOM 513 CG GLU A 33 -4.293 2.551 -7.479 1.00 0.00 C ATOM 514 CD GLU A 33 -5.323 2.823 -8.577 1.00 0.00 C ATOM 515 OE1 GLU A 33 -5.144 3.824 -9.252 1.00 0.00 O ATOM 516 OE2 GLU A 33 -6.232 2.017 -8.678 1.00 0.00 O ATOM 0 H GLU A 33 -2.642 0.540 -7.572 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.848 2.745 -7.304 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.840 4.051 -8.043 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.729 2.570 -8.973 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.297 1.494 -7.215 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -4.551 3.106 -6.577 1.00 0.00 H new ATOM 523 N ASP A 34 -2.504 2.082 -4.734 1.00 0.00 N ATOM 524 CA ASP A 34 -2.818 2.488 -3.357 1.00 0.00 C ATOM 525 C ASP A 34 -1.565 3.012 -2.657 1.00 0.00 C ATOM 526 O ASP A 34 -1.516 4.145 -2.217 1.00 0.00 O ATOM 527 CB ASP A 34 -3.324 1.219 -2.633 1.00 0.00 C ATOM 528 CG ASP A 34 -4.313 1.583 -1.532 1.00 0.00 C ATOM 529 OD1 ASP A 34 -4.018 2.530 -0.826 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.312 0.878 -1.459 1.00 0.00 O ATOM 0 H ASP A 34 -2.593 1.083 -4.922 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.563 3.283 -3.346 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.801 0.551 -3.350 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.480 0.678 -2.206 1.00 0.00 H new ATOM 535 N ILE A 35 -0.572 2.171 -2.578 1.00 0.00 N ATOM 536 CA ILE A 35 0.680 2.579 -1.923 1.00 0.00 C ATOM 537 C ILE A 35 1.467 3.551 -2.790 1.00 0.00 C ATOM 538 O ILE A 35 2.135 4.432 -2.287 1.00 0.00 O ATOM 539 CB ILE A 35 1.516 1.327 -1.674 1.00 0.00 C ATOM 540 CG1 ILE A 35 0.609 0.223 -1.138 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.597 1.665 -0.623 1.00 0.00 C ATOM 542 CD1 ILE A 35 1.442 -0.918 -0.556 1.00 0.00 C ATOM 0 H ILE A 35 -0.583 1.218 -2.943 1.00 0.00 H new ATOM 0 HA ILE A 35 0.445 3.084 -0.986 1.00 0.00 H new ATOM 0 HB ILE A 35 1.987 0.991 -2.598 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.051 0.627 -0.371 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.027 -0.155 -1.939 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.206 0.782 -0.431 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.231 2.468 -0.998 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.118 1.984 0.303 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.779 -1.697 -0.178 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.084 -1.333 -1.333 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.058 -0.539 0.259 1.00 0.00 H new ATOM 554 N ASP A 36 1.381 3.382 -4.078 1.00 0.00 N ATOM 555 CA ASP A 36 2.126 4.302 -4.970 1.00 0.00 C ATOM 556 C ASP A 36 1.821 5.744 -4.598 1.00 0.00 C ATOM 557 O ASP A 36 2.698 6.582 -4.566 1.00 0.00 O ATOM 558 CB ASP A 36 1.666 4.060 -6.413 1.00 0.00 C ATOM 559 CG ASP A 36 2.541 4.877 -7.367 1.00 0.00 C ATOM 560 OD1 ASP A 36 3.717 4.988 -7.062 1.00 0.00 O ATOM 561 OD2 ASP A 36 1.984 5.345 -8.346 1.00 0.00 O ATOM 0 H ASP A 36 0.835 2.657 -4.544 1.00 0.00 H new ATOM 0 HA ASP A 36 3.196 4.121 -4.869 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.735 3.000 -6.656 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.620 4.345 -6.526 1.00 0.00 H new ATOM 566 N ALA A 37 0.572 6.001 -4.317 1.00 0.00 N ATOM 567 CA ALA A 37 0.177 7.376 -3.941 1.00 0.00 C ATOM 568 C ALA A 37 0.665 7.709 -2.537 1.00 0.00 C ATOM 569 O ALA A 37 1.011 8.838 -2.250 1.00 0.00 O ATOM 570 CB ALA A 37 -1.358 7.465 -3.968 1.00 0.00 C ATOM 0 H ALA A 37 -0.185 5.317 -4.333 1.00 0.00 H new ATOM 0 HA ALA A 37 0.621 8.082 -4.643 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.669 8.473 -3.693 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.718 7.235 -4.971 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.776 6.750 -3.259 1.00 0.00 H new ATOM 576 N PHE A 38 0.687 6.715 -1.679 1.00 0.00 N ATOM 577 CA PHE A 38 1.152 6.967 -0.292 1.00 0.00 C ATOM 578 C PHE A 38 2.432 7.784 -0.281 1.00 0.00 C ATOM 579 O PHE A 38 2.433 8.942 0.087 1.00 0.00 O ATOM 580 CB PHE A 38 1.454 5.634 0.380 1.00 0.00 C ATOM 581 CG PHE A 38 1.781 5.905 1.836 1.00 0.00 C ATOM 582 CD1 PHE A 38 0.768 6.080 2.745 1.00 0.00 C ATOM 583 CD2 PHE A 38 3.096 5.984 2.260 1.00 0.00 C ATOM 584 CE1 PHE A 38 1.052 6.330 4.072 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.384 6.233 3.586 1.00 0.00 C ATOM 586 CZ PHE A 38 2.361 6.406 4.491 1.00 0.00 C ATOM 0 H PHE A 38 0.406 5.756 -1.882 1.00 0.00 H new ATOM 0 HA PHE A 38 0.368 7.513 0.232 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.597 4.965 0.300 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.291 5.140 -0.113 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.260 6.022 2.419 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.899 5.850 1.551 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.249 6.466 4.781 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.411 6.292 3.914 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.585 6.601 5.529 1.00 0.00 H new ATOM 596 N LEU A 39 3.503 7.160 -0.692 1.00 0.00 N ATOM 597 CA LEU A 39 4.798 7.875 -0.716 1.00 0.00 C ATOM 598 C LEU A 39 4.854 8.862 -1.875 1.00 0.00 C ATOM 599 O LEU A 39 5.268 9.994 -1.711 1.00 0.00 O ATOM 600 CB LEU A 39 5.923 6.826 -0.891 1.00 0.00 C ATOM 601 CG LEU A 39 7.321 7.457 -0.551 1.00 0.00 C ATOM 602 CD1 LEU A 39 8.251 6.369 0.010 1.00 0.00 C ATOM 603 CD2 LEU A 39 7.967 8.044 -1.821 1.00 0.00 C ATOM 0 H LEU A 39 3.531 6.191 -1.009 1.00 0.00 H new ATOM 0 HA LEU A 39 4.919 8.431 0.214 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.736 5.971 -0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.925 6.453 -1.915 1.00 0.00 H new ATOM 0 HG LEU A 39 7.175 8.249 0.184 1.00 0.00 H new ATOM 0 HD11 LEU A 39 9.221 6.806 0.246 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.813 5.947 0.915 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.379 5.581 -0.733 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.935 8.478 -1.570 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.104 7.253 -2.558 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.319 8.817 -2.235 1.00 0.00 H new