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+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.039 K(o=-0.039,f=-0.6) USER MOD Single : A 24 THR OG1 : rot -130:sc= -1.19 USER MOD Single : A 26 LYS NZ :NH3+ 152:sc= -1.44! (180deg=-2.25!) USER MOD Single : A 27 ASN : amide:sc= -1.97 K(o=-2,f=-15!) USER MOD Single : A 32 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.258) USER MOD ----------------------------------------------------------------- ATOM 90 N VAL A 7 2.270 -6.569 -4.388 1.00 0.00 N ATOM 91 CA VAL A 7 1.790 -5.337 -3.712 1.00 0.00 C ATOM 92 C VAL A 7 2.493 -5.133 -2.377 1.00 0.00 C ATOM 93 O VAL A 7 3.155 -4.138 -2.169 1.00 0.00 O ATOM 94 CB VAL A 7 0.282 -5.482 -3.457 1.00 0.00 C ATOM 95 CG1 VAL A 7 -0.247 -4.194 -2.828 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.436 -5.725 -4.784 1.00 0.00 C ATOM 0 HA VAL A 7 2.003 -4.479 -4.350 1.00 0.00 H new ATOM 0 HB VAL A 7 0.103 -6.322 -2.785 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.317 -4.291 -2.645 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.268 -4.012 -1.885 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.069 -3.359 -3.505 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.506 -5.828 -4.605 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.259 -4.883 -5.453 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.055 -6.638 -5.242 1.00 0.00 H new ATOM 106 N ARG A 8 2.343 -6.075 -1.496 1.00 0.00 N ATOM 107 CA ARG A 8 2.998 -5.932 -0.175 1.00 0.00 C ATOM 108 C ARG A 8 4.516 -5.875 -0.315 1.00 0.00 C ATOM 109 O ARG A 8 5.156 -5.004 0.238 1.00 0.00 O ATOM 110 CB ARG A 8 2.627 -7.143 0.696 1.00 0.00 C ATOM 111 CG ARG A 8 2.915 -6.805 2.164 1.00 0.00 C ATOM 112 CD ARG A 8 2.906 -8.092 3.006 1.00 0.00 C ATOM 113 NE ARG A 8 2.578 -7.743 4.417 1.00 0.00 N ATOM 114 CZ ARG A 8 3.456 -7.109 5.145 1.00 0.00 C ATOM 115 NH1 ARG A 8 3.513 -5.810 5.067 1.00 0.00 N ATOM 116 NH2 ARG A 8 4.250 -7.799 5.916 1.00 0.00 N ATOM 0 H ARG A 8 1.801 -6.929 -1.631 1.00 0.00 H new ATOM 0 HA ARG A 8 2.656 -5.003 0.282 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.574 -7.392 0.566 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.202 -8.017 0.391 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.882 -6.310 2.250 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.166 -6.108 2.540 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.173 -8.796 2.611 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.878 -8.583 2.955 1.00 0.00 H new ATOM 0 HE ARG A 8 1.673 -7.998 4.811 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.879 -5.308 4.446 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.192 -5.295 5.627 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.178 -8.816 5.942 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.943 -7.322 6.492 1.00 0.00 H new ATOM 130 N LYS A 9 5.064 -6.798 -1.055 1.00 0.00 N ATOM 131 CA LYS A 9 6.529 -6.801 -1.236 1.00 0.00 C ATOM 132 C LYS A 9 7.016 -5.445 -1.702 1.00 0.00 C ATOM 133 O LYS A 9 8.062 -4.990 -1.299 1.00 0.00 O ATOM 134 CB LYS A 9 6.877 -7.858 -2.293 1.00 0.00 C ATOM 135 CG LYS A 9 6.602 -9.273 -1.714 1.00 0.00 C ATOM 136 CD LYS A 9 6.203 -10.219 -2.846 1.00 0.00 C ATOM 137 CE LYS A 9 6.180 -11.653 -2.322 1.00 0.00 C ATOM 138 NZ LYS A 9 5.668 -12.579 -3.367 1.00 0.00 N ATOM 0 H LYS A 9 4.559 -7.542 -1.536 1.00 0.00 H new ATOM 0 HA LYS A 9 7.012 -7.028 -0.286 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.282 -7.699 -3.193 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.924 -7.768 -2.583 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.491 -9.649 -1.208 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.808 -9.225 -0.969 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.222 -9.946 -3.234 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.908 -10.133 -3.673 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.184 -11.953 -2.021 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.550 -11.712 -1.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.658 -13.550 -2.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.702 -12.301 -3.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.285 -12.534 -4.203 1.00 0.00 H new ATOM 152 N TYR A 10 6.255 -4.817 -2.550 1.00 0.00 N ATOM 153 CA TYR A 10 6.677 -3.499 -3.031 1.00 0.00 C ATOM 154 C TYR A 10 6.769 -2.545 -1.843 1.00 0.00 C ATOM 155 O TYR A 10 7.724 -1.812 -1.694 1.00 0.00 O ATOM 156 CB TYR A 10 5.619 -3.009 -4.049 1.00 0.00 C ATOM 157 CG TYR A 10 5.634 -1.489 -4.129 1.00 0.00 C ATOM 158 CD1 TYR A 10 4.837 -0.749 -3.290 1.00 0.00 C ATOM 159 CD2 TYR A 10 6.448 -0.842 -5.028 1.00 0.00 C ATOM 160 CE1 TYR A 10 4.851 0.623 -3.342 1.00 0.00 C ATOM 161 CE2 TYR A 10 6.465 0.534 -5.087 1.00 0.00 C ATOM 162 CZ TYR A 10 5.664 1.279 -4.243 1.00 0.00 C ATOM 163 OH TYR A 10 5.679 2.658 -4.300 1.00 0.00 O ATOM 0 H TYR A 10 5.370 -5.163 -2.921 1.00 0.00 H new ATOM 0 HA TYR A 10 7.654 -3.544 -3.512 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.824 -3.435 -5.031 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.629 -3.355 -3.752 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.193 -1.251 -2.583 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.078 -1.416 -5.692 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.222 1.192 -2.674 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.108 1.033 -5.797 1.00 0.00 H new ATOM 0 HH TYR A 10 6.310 2.950 -4.991 1.00 0.00 H new ATOM 173 N ALA A 11 5.769 -2.576 -1.027 1.00 0.00 N ATOM 174 CA ALA A 11 5.759 -1.697 0.153 1.00 0.00 C ATOM 175 C ALA A 11 7.042 -1.849 0.943 1.00 0.00 C ATOM 176 O ALA A 11 7.628 -0.883 1.388 1.00 0.00 O ATOM 177 CB ALA A 11 4.583 -2.119 1.046 1.00 0.00 C ATOM 0 H ALA A 11 4.952 -3.178 -1.129 1.00 0.00 H new ATOM 0 HA ALA A 11 5.665 -0.660 -0.168 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.551 -1.483 1.930 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.650 -2.017 0.492 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.712 -3.158 1.351 1.00 0.00 H new ATOM 183 N ARG A 12 7.453 -3.068 1.100 1.00 0.00 N ATOM 184 CA ARG A 12 8.691 -3.325 1.853 1.00 0.00 C ATOM 185 C ARG A 12 9.857 -2.563 1.248 1.00 0.00 C ATOM 186 O ARG A 12 10.639 -1.954 1.955 1.00 0.00 O ATOM 187 CB ARG A 12 8.988 -4.829 1.788 1.00 0.00 C ATOM 188 CG ARG A 12 7.790 -5.606 2.352 1.00 0.00 C ATOM 189 CD ARG A 12 8.148 -7.096 2.441 1.00 0.00 C ATOM 190 NE ARG A 12 8.991 -7.321 3.651 1.00 0.00 N ATOM 191 CZ ARG A 12 9.108 -8.530 4.135 1.00 0.00 C ATOM 192 NH1 ARG A 12 8.033 -9.244 4.315 1.00 0.00 N ATOM 193 NH2 ARG A 12 10.300 -8.981 4.421 1.00 0.00 N ATOM 0 H ARG A 12 6.981 -3.896 0.737 1.00 0.00 H new ATOM 0 HA ARG A 12 8.561 -2.996 2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.179 -5.130 0.758 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.887 -5.059 2.359 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.526 -5.224 3.338 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.918 -5.467 1.713 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.241 -7.698 2.496 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.684 -7.409 1.545 1.00 0.00 H new ATOM 0 HE ARG A 12 9.471 -6.539 4.096 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.119 -8.858 4.079 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.106 -10.189 4.692 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.119 -8.393 4.266 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.412 -9.922 4.799 1.00 0.00 H new ATOM 207 N GLU A 13 9.967 -2.606 -0.054 1.00 0.00 N ATOM 208 CA GLU A 13 11.082 -1.883 -0.707 1.00 0.00 C ATOM 209 C GLU A 13 11.079 -0.424 -0.280 1.00 0.00 C ATOM 210 O GLU A 13 12.113 0.146 0.000 1.00 0.00 O ATOM 211 CB GLU A 13 10.891 -1.959 -2.231 1.00 0.00 C ATOM 212 CG GLU A 13 11.067 -3.406 -2.690 1.00 0.00 C ATOM 213 CD GLU A 13 10.803 -3.496 -4.194 1.00 0.00 C ATOM 214 OE1 GLU A 13 11.628 -2.963 -4.920 1.00 0.00 O ATOM 215 OE2 GLU A 13 9.792 -4.086 -4.534 1.00 0.00 O ATOM 0 H GLU A 13 9.338 -3.106 -0.682 1.00 0.00 H new ATOM 0 HA GLU A 13 12.029 -2.338 -0.417 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.900 -1.597 -2.503 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.614 -1.316 -2.732 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.076 -3.750 -2.465 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.380 -4.057 -2.149 1.00 0.00 H new ATOM 222 N LYS A 14 9.906 0.155 -0.239 1.00 0.00 N ATOM 223 CA LYS A 14 9.798 1.582 0.170 1.00 0.00 C ATOM 224 C LYS A 14 9.608 1.686 1.678 1.00 0.00 C ATOM 225 O LYS A 14 9.490 2.766 2.222 1.00 0.00 O ATOM 226 CB LYS A 14 8.568 2.192 -0.525 1.00 0.00 C ATOM 227 CG LYS A 14 8.650 1.937 -2.034 1.00 0.00 C ATOM 228 CD LYS A 14 9.909 2.620 -2.610 1.00 0.00 C ATOM 229 CE LYS A 14 9.735 2.831 -4.119 1.00 0.00 C ATOM 230 NZ LYS A 14 10.890 3.589 -4.680 1.00 0.00 N ATOM 0 H LYS A 14 9.023 -0.300 -0.471 1.00 0.00 H new ATOM 0 HA LYS A 14 10.709 2.110 -0.112 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.655 1.754 -0.121 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.521 3.263 -0.329 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.684 0.865 -2.230 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.758 2.323 -2.527 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.074 3.577 -2.115 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.789 2.006 -2.418 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.649 1.866 -4.619 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.809 3.373 -4.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.754 3.722 -5.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.954 4.517 -4.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.768 3.057 -4.514 1.00 0.00 H new ATOM 244 N GLY A 15 9.584 0.552 2.329 1.00 0.00 N ATOM 245 CA GLY A 15 9.404 0.559 3.807 1.00 0.00 C ATOM 246 C GLY A 15 8.056 1.181 4.185 1.00 0.00 C ATOM 247 O GLY A 15 7.835 1.547 5.322 1.00 0.00 O ATOM 0 H GLY A 15 9.681 -0.370 1.904 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.460 -0.460 4.190 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.213 1.120 4.274 1.00 0.00 H new ATOM 251 N VAL A 16 7.177 1.281 3.220 1.00 0.00 N ATOM 252 CA VAL A 16 5.840 1.875 3.505 1.00 0.00 C ATOM 253 C VAL A 16 4.926 0.853 4.191 1.00 0.00 C ATOM 254 O VAL A 16 4.883 -0.297 3.812 1.00 0.00 O ATOM 255 CB VAL A 16 5.209 2.307 2.162 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.731 2.669 2.366 1.00 0.00 C ATOM 257 CG2 VAL A 16 5.952 3.542 1.643 1.00 0.00 C ATOM 0 H VAL A 16 7.327 0.980 2.257 1.00 0.00 H new ATOM 0 HA VAL A 16 5.957 2.730 4.172 1.00 0.00 H new ATOM 0 HB VAL A 16 5.284 1.486 1.448 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.296 2.972 1.414 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.194 1.802 2.751 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.653 3.490 3.078 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.516 3.857 0.695 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.865 4.351 2.369 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.004 3.298 1.495 1.00 0.00 H new ATOM 267 N ASP A 17 4.214 1.306 5.191 1.00 0.00 N ATOM 268 CA ASP A 17 3.295 0.389 5.918 1.00 0.00 C ATOM 269 C ASP A 17 1.944 0.309 5.214 1.00 0.00 C ATOM 270 O ASP A 17 1.126 1.203 5.327 1.00 0.00 O ATOM 271 CB ASP A 17 3.082 0.946 7.333 1.00 0.00 C ATOM 272 CG ASP A 17 2.126 0.030 8.102 1.00 0.00 C ATOM 273 OD1 ASP A 17 1.803 -1.010 7.548 1.00 0.00 O ATOM 274 OD2 ASP A 17 1.774 0.421 9.203 1.00 0.00 O ATOM 0 H ASP A 17 4.231 2.267 5.532 1.00 0.00 H new ATOM 0 HA ASP A 17 3.733 -0.609 5.949 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.036 1.015 7.856 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.673 1.955 7.281 1.00 0.00 H new ATOM 279 N ILE A 18 1.736 -0.762 4.498 1.00 0.00 N ATOM 280 CA ILE A 18 0.450 -0.931 3.775 1.00 0.00 C ATOM 281 C ILE A 18 -0.741 -0.519 4.637 1.00 0.00 C ATOM 282 O ILE A 18 -1.656 0.139 4.181 1.00 0.00 O ATOM 283 CB ILE A 18 0.328 -2.421 3.386 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.687 -2.579 2.259 1.00 0.00 C ATOM 285 CG2 ILE A 18 -0.147 -3.262 4.601 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.704 -4.038 1.780 1.00 0.00 C ATOM 0 H ILE A 18 2.403 -1.526 4.384 1.00 0.00 H new ATOM 0 HA ILE A 18 0.442 -0.290 2.893 1.00 0.00 H new ATOM 0 HB ILE A 18 1.308 -2.771 3.062 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.679 -2.288 2.606 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.432 -1.917 1.431 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.228 -4.309 4.309 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.573 -3.166 5.414 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.120 -2.902 4.934 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.430 -4.148 0.975 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.286 -4.313 1.416 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.980 -4.690 2.609 1.00 0.00 H new ATOM 298 N ARG A 19 -0.690 -0.913 5.862 1.00 0.00 N ATOM 299 CA ARG A 19 -1.789 -0.576 6.811 1.00 0.00 C ATOM 300 C ARG A 19 -2.205 0.903 6.736 1.00 0.00 C ATOM 301 O ARG A 19 -3.343 1.212 6.440 1.00 0.00 O ATOM 302 CB ARG A 19 -1.290 -0.871 8.230 1.00 0.00 C ATOM 303 CG ARG A 19 -2.433 -0.667 9.224 1.00 0.00 C ATOM 304 CD ARG A 19 -2.030 -1.252 10.581 1.00 0.00 C ATOM 305 NE ARG A 19 -2.956 -0.734 11.627 1.00 0.00 N ATOM 306 CZ ARG A 19 -2.812 0.488 12.063 1.00 0.00 C ATOM 307 NH1 ARG A 19 -3.432 1.457 11.441 1.00 0.00 N ATOM 308 NH2 ARG A 19 -2.056 0.700 13.102 1.00 0.00 N ATOM 0 H ARG A 19 0.071 -1.462 6.262 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.661 -1.174 6.546 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.919 -1.894 8.291 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.456 -0.214 8.478 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.658 0.395 9.325 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.339 -1.152 8.860 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.070 -2.341 10.548 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.002 -0.978 10.819 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.696 -1.329 11.999 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.016 1.251 10.630 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.332 2.418 11.767 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.588 -0.082 13.561 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.931 1.648 13.457 1.00 0.00 H new ATOM 322 N LEU A 20 -1.279 1.780 7.004 1.00 0.00 N ATOM 323 CA LEU A 20 -1.604 3.232 6.960 1.00 0.00 C ATOM 324 C LEU A 20 -2.189 3.651 5.620 1.00 0.00 C ATOM 325 O LEU A 20 -3.079 4.477 5.563 1.00 0.00 O ATOM 326 CB LEU A 20 -0.308 4.025 7.180 1.00 0.00 C ATOM 327 CG LEU A 20 0.392 3.525 8.450 1.00 0.00 C ATOM 328 CD1 LEU A 20 1.657 4.366 8.671 1.00 0.00 C ATOM 329 CD2 LEU A 20 -0.549 3.680 9.659 1.00 0.00 C ATOM 0 H LEU A 20 -0.315 1.556 7.251 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.345 3.432 7.734 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.351 3.909 6.320 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.531 5.088 7.270 1.00 0.00 H new ATOM 0 HG LEU A 20 0.655 2.473 8.341 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.168 4.024 9.571 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.321 4.257 7.813 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.381 5.414 8.786 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.047 3.323 10.559 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.813 4.730 9.783 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.454 3.096 9.493 1.00 0.00 H new ATOM 341 N VAL A 21 -1.688 3.082 4.571 1.00 0.00 N ATOM 342 CA VAL A 21 -2.214 3.450 3.232 1.00 0.00 C ATOM 343 C VAL A 21 -3.737 3.391 3.203 1.00 0.00 C ATOM 344 O VAL A 21 -4.337 2.513 3.786 1.00 0.00 O ATOM 345 CB VAL A 21 -1.662 2.463 2.199 1.00 0.00 C ATOM 346 CG1 VAL A 21 -1.944 3.006 0.796 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.151 2.322 2.379 1.00 0.00 C ATOM 0 H VAL A 21 -0.944 2.384 4.577 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.903 4.469 3.004 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.138 1.491 2.332 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.555 2.311 0.052 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.019 3.120 0.659 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.459 3.975 0.676 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.239 1.619 1.643 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.324 3.293 2.241 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.063 1.953 3.382 1.00 0.00 H new ATOM 357 N GLN A 22 -4.340 4.338 2.513 1.00 0.00 N ATOM 358 CA GLN A 22 -5.828 4.368 2.422 1.00 0.00 C ATOM 359 C GLN A 22 -6.295 4.772 1.025 1.00 0.00 C ATOM 360 O GLN A 22 -6.944 5.787 0.861 1.00 0.00 O ATOM 361 CB GLN A 22 -6.319 5.419 3.419 1.00 0.00 C ATOM 362 CG GLN A 22 -7.844 5.291 3.596 1.00 0.00 C ATOM 363 CD GLN A 22 -8.401 6.595 4.180 1.00 0.00 C ATOM 364 OE1 GLN A 22 -8.062 7.677 3.745 1.00 0.00 O ATOM 365 NE2 GLN A 22 -9.257 6.533 5.167 1.00 0.00 N ATOM 0 H GLN A 22 -3.861 5.087 2.013 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.224 3.375 2.637 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.819 5.286 4.378 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.067 6.418 3.064 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.316 5.079 2.637 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.076 4.456 4.257 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.545 5.627 5.536 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.636 7.391 5.568 1.00 0.00 H new ATOM 374 N GLY A 23 -5.959 3.982 0.038 1.00 0.00 N ATOM 375 CA GLY A 23 -6.392 4.330 -1.354 1.00 0.00 C ATOM 376 C GLY A 23 -7.840 3.894 -1.561 1.00 0.00 C ATOM 377 O GLY A 23 -8.754 4.538 -1.084 1.00 0.00 O ATOM 0 H GLY A 23 -5.413 3.125 0.129 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.297 5.403 -1.518 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.746 3.838 -2.081 1.00 0.00 H new ATOM 381 N THR A 24 -8.020 2.812 -2.264 1.00 0.00 N ATOM 382 CA THR A 24 -9.390 2.327 -2.502 1.00 0.00 C ATOM 383 C THR A 24 -9.881 1.623 -1.252 1.00 0.00 C ATOM 384 O THR A 24 -11.040 1.696 -0.895 1.00 0.00 O ATOM 385 CB THR A 24 -9.332 1.331 -3.659 1.00 0.00 C ATOM 386 OG1 THR A 24 -8.045 0.765 -3.579 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.350 2.064 -5.008 1.00 0.00 C ATOM 0 H THR A 24 -7.276 2.250 -2.679 1.00 0.00 H new ATOM 0 HA THR A 24 -10.064 3.150 -2.741 1.00 0.00 H new ATOM 0 HB THR A 24 -10.165 0.630 -3.597 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.616 0.802 -4.459 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.308 1.336 -5.818 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.266 2.648 -5.092 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.489 2.729 -5.072 1.00 0.00 H new ATOM 395 N GLY A 25 -8.968 0.950 -0.610 1.00 0.00 N ATOM 396 CA GLY A 25 -9.306 0.210 0.637 1.00 0.00 C ATOM 397 C GLY A 25 -8.151 0.328 1.630 1.00 0.00 C ATOM 398 O GLY A 25 -7.363 1.250 1.560 1.00 0.00 O ATOM 0 H GLY A 25 -7.992 0.880 -0.899 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.219 0.613 1.075 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.498 -0.839 0.409 1.00 0.00 H new ATOM 402 N LYS A 26 -8.075 -0.598 2.532 1.00 0.00 N ATOM 403 CA LYS A 26 -6.984 -0.558 3.533 1.00 0.00 C ATOM 404 C LYS A 26 -6.866 -1.917 4.204 1.00 0.00 C ATOM 405 O LYS A 26 -6.587 -2.021 5.381 1.00 0.00 O ATOM 406 CB LYS A 26 -7.335 0.518 4.587 1.00 0.00 C ATOM 407 CG LYS A 26 -6.120 0.777 5.513 1.00 0.00 C ATOM 408 CD LYS A 26 -6.207 2.202 6.088 1.00 0.00 C ATOM 409 CE LYS A 26 -7.570 2.396 6.757 1.00 0.00 C ATOM 410 NZ LYS A 26 -7.953 1.176 7.521 1.00 0.00 N ATOM 0 H LYS A 26 -8.721 -1.382 2.621 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.035 -0.317 3.054 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.626 1.443 4.090 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.190 0.192 5.179 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.104 0.047 6.322 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.192 0.655 4.955 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.408 2.364 6.811 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.071 2.936 5.294 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.534 3.255 7.426 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.325 2.612 6.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.574 1.442 8.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.455 0.517 6.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.097 0.716 7.893 1.00 0.00 H new ATOM 424 N ASN A 27 -7.089 -2.928 3.422 1.00 0.00 N ATOM 425 CA ASN A 27 -7.008 -4.312 3.944 1.00 0.00 C ATOM 426 C ASN A 27 -6.669 -5.274 2.809 1.00 0.00 C ATOM 427 O ASN A 27 -6.132 -4.874 1.799 1.00 0.00 O ATOM 428 CB ASN A 27 -8.388 -4.666 4.528 1.00 0.00 C ATOM 429 CG ASN A 27 -9.473 -4.222 3.549 1.00 0.00 C ATOM 430 OD1 ASN A 27 -9.289 -4.256 2.349 1.00 0.00 O ATOM 431 ND2 ASN A 27 -10.612 -3.792 4.016 1.00 0.00 N ATOM 0 H ASN A 27 -7.326 -2.854 2.433 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.233 -4.391 4.706 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.457 -5.739 4.705 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -8.526 -4.174 5.491 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.343 -3.486 3.374 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -10.771 -3.762 5.023 1.00 0.00 H new ATOM 438 N GLY A 28 -6.977 -6.516 2.990 1.00 0.00 N ATOM 439 CA GLY A 28 -6.673 -7.504 1.917 1.00 0.00 C ATOM 440 C GLY A 28 -7.157 -6.988 0.556 1.00 0.00 C ATOM 441 O GLY A 28 -6.683 -7.419 -0.478 1.00 0.00 O ATOM 0 H GLY A 28 -7.423 -6.896 3.825 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.600 -7.691 1.881 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.155 -8.455 2.144 1.00 0.00 H new ATOM 445 N ARG A 29 -8.097 -6.065 0.583 1.00 0.00 N ATOM 446 CA ARG A 29 -8.623 -5.508 -0.709 1.00 0.00 C ATOM 447 C ARG A 29 -7.881 -4.247 -1.127 1.00 0.00 C ATOM 448 O ARG A 29 -8.457 -3.345 -1.700 1.00 0.00 O ATOM 449 CB ARG A 29 -10.116 -5.158 -0.524 1.00 0.00 C ATOM 450 CG ARG A 29 -10.887 -6.390 0.041 1.00 0.00 C ATOM 451 CD ARG A 29 -10.968 -6.319 1.576 1.00 0.00 C ATOM 452 NE ARG A 29 -11.926 -7.355 2.055 1.00 0.00 N ATOM 453 CZ ARG A 29 -11.690 -8.617 1.812 1.00 0.00 C ATOM 454 NH1 ARG A 29 -10.960 -9.294 2.655 1.00 0.00 N ATOM 455 NH2 ARG A 29 -12.192 -9.157 0.738 1.00 0.00 N ATOM 0 H ARG A 29 -8.516 -5.680 1.429 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.481 -6.261 -1.485 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.218 -4.312 0.156 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.548 -4.855 -1.478 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -11.892 -6.422 -0.381 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.385 -7.310 -0.260 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.984 -6.484 2.014 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -11.295 -5.328 1.891 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.762 -7.080 2.570 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.585 -8.837 3.486 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.765 -10.280 2.483 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.759 -8.596 0.102 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.018 -10.141 0.533 1.00 0.00 H new ATOM 469 N VAL A 30 -6.615 -4.206 -0.832 1.00 0.00 N ATOM 470 CA VAL A 30 -5.809 -3.007 -1.212 1.00 0.00 C ATOM 471 C VAL A 30 -5.369 -3.127 -2.674 1.00 0.00 C ATOM 472 O VAL A 30 -5.268 -4.215 -3.204 1.00 0.00 O ATOM 473 CB VAL A 30 -4.565 -2.941 -0.269 1.00 0.00 C ATOM 474 CG1 VAL A 30 -3.434 -2.144 -0.929 1.00 0.00 C ATOM 475 CG2 VAL A 30 -4.971 -2.236 1.035 1.00 0.00 C ATOM 0 H VAL A 30 -6.102 -4.943 -0.348 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.399 -2.097 -1.107 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.216 -3.954 -0.068 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.575 -2.108 -0.259 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.145 -2.627 -1.863 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.776 -1.130 -1.136 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.111 -2.183 1.703 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.319 -1.228 0.810 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.771 -2.797 1.518 1.00 0.00 H new ATOM 485 N LEU A 31 -5.112 -1.994 -3.302 1.00 0.00 N ATOM 486 CA LEU A 31 -4.676 -2.025 -4.746 1.00 0.00 C ATOM 487 C LEU A 31 -3.174 -1.766 -4.877 1.00 0.00 C ATOM 488 O LEU A 31 -2.498 -1.460 -3.915 1.00 0.00 O ATOM 489 CB LEU A 31 -5.441 -0.899 -5.502 1.00 0.00 C ATOM 490 CG LEU A 31 -6.846 -1.391 -5.930 1.00 0.00 C ATOM 491 CD1 LEU A 31 -6.734 -2.386 -7.115 1.00 0.00 C ATOM 492 CD2 LEU A 31 -7.548 -2.065 -4.735 1.00 0.00 C ATOM 0 H LEU A 31 -5.183 -1.065 -2.886 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.893 -3.009 -5.162 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.536 -0.022 -4.861 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.873 -0.592 -6.380 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.436 -0.534 -6.254 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.730 -2.722 -7.403 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.259 -1.891 -7.962 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -6.134 -3.245 -6.813 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.536 -2.410 -5.040 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.956 -2.915 -4.397 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.650 -1.347 -3.921 1.00 0.00 H new ATOM 504 N LYS A 32 -2.683 -1.910 -6.079 1.00 0.00 N ATOM 505 CA LYS A 32 -1.242 -1.677 -6.307 1.00 0.00 C ATOM 506 C LYS A 32 -0.977 -0.180 -6.296 1.00 0.00 C ATOM 507 O LYS A 32 -0.024 0.288 -5.698 1.00 0.00 O ATOM 508 CB LYS A 32 -0.876 -2.259 -7.693 1.00 0.00 C ATOM 509 CG LYS A 32 0.559 -1.851 -8.077 1.00 0.00 C ATOM 510 CD LYS A 32 1.524 -2.217 -6.937 1.00 0.00 C ATOM 511 CE LYS A 32 2.958 -2.261 -7.481 1.00 0.00 C ATOM 512 NZ LYS A 32 3.292 -0.990 -8.183 1.00 0.00 N ATOM 0 H LYS A 32 -3.220 -2.178 -6.904 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.645 -2.154 -5.530 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.960 -3.346 -7.673 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.578 -1.898 -8.444 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.858 -2.356 -8.996 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.603 -0.780 -8.274 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.450 -1.484 -6.133 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.254 -3.184 -6.513 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.658 -2.425 -6.662 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.067 -3.101 -8.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.325 -0.897 -8.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.874 -0.999 -9.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.911 -0.186 -7.645 1.00 0.00 H new ATOM 526 N GLU A 33 -1.839 0.545 -6.955 1.00 0.00 N ATOM 527 CA GLU A 33 -1.668 2.011 -7.005 1.00 0.00 C ATOM 528 C GLU A 33 -1.982 2.614 -5.639 1.00 0.00 C ATOM 529 O GLU A 33 -1.779 3.788 -5.407 1.00 0.00 O ATOM 530 CB GLU A 33 -2.656 2.575 -8.041 1.00 0.00 C ATOM 531 CG GLU A 33 -2.541 4.105 -8.079 1.00 0.00 C ATOM 532 CD GLU A 33 -3.184 4.631 -9.365 1.00 0.00 C ATOM 533 OE1 GLU A 33 -4.395 4.507 -9.453 1.00 0.00 O ATOM 534 OE2 GLU A 33 -2.428 5.121 -10.186 1.00 0.00 O ATOM 0 H GLU A 33 -2.649 0.181 -7.457 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.642 2.257 -7.277 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.443 2.159 -9.026 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.674 2.283 -7.785 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.033 4.540 -7.209 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.494 4.403 -8.035 1.00 0.00 H new ATOM 541 N ASP A 34 -2.463 1.779 -4.753 1.00 0.00 N ATOM 542 CA ASP A 34 -2.800 2.253 -3.401 1.00 0.00 C ATOM 543 C ASP A 34 -1.531 2.755 -2.699 1.00 0.00 C ATOM 544 O ASP A 34 -1.446 3.902 -2.293 1.00 0.00 O ATOM 545 CB ASP A 34 -3.384 1.036 -2.637 1.00 0.00 C ATOM 546 CG ASP A 34 -4.469 1.477 -1.661 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.225 2.453 -0.983 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.486 0.795 -1.649 1.00 0.00 O ATOM 0 H ASP A 34 -2.633 0.787 -4.920 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.516 3.074 -3.434 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.797 0.320 -3.347 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.588 0.525 -2.096 1.00 0.00 H new ATOM 553 N ILE A 35 -0.569 1.878 -2.584 1.00 0.00 N ATOM 554 CA ILE A 35 0.690 2.260 -1.924 1.00 0.00 C ATOM 555 C ILE A 35 1.477 3.241 -2.783 1.00 0.00 C ATOM 556 O ILE A 35 2.107 4.143 -2.274 1.00 0.00 O ATOM 557 CB ILE A 35 1.527 0.992 -1.712 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.615 -0.143 -1.239 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.597 1.294 -0.634 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.445 -1.278 -0.627 1.00 0.00 C ATOM 0 H ILE A 35 -0.611 0.917 -2.922 1.00 0.00 H new ATOM 0 HA ILE A 35 0.465 2.741 -0.972 1.00 0.00 H new ATOM 0 HB ILE A 35 2.010 0.691 -2.642 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.094 0.235 -0.503 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.032 -0.522 -2.078 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.205 0.405 -0.466 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.234 2.111 -0.973 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.106 1.579 0.297 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.781 -2.077 -0.296 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.136 -1.667 -1.375 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.009 -0.898 0.225 1.00 0.00 H new ATOM 572 N ASP A 36 1.432 3.053 -4.072 1.00 0.00 N ATOM 573 CA ASP A 36 2.183 3.985 -4.953 1.00 0.00 C ATOM 574 C ASP A 36 1.884 5.424 -4.566 1.00 0.00 C ATOM 575 O ASP A 36 2.771 6.254 -4.493 1.00 0.00 O ATOM 576 CB ASP A 36 1.734 3.760 -6.403 1.00 0.00 C ATOM 577 CG ASP A 36 2.585 4.627 -7.332 1.00 0.00 C ATOM 578 OD1 ASP A 36 3.664 4.166 -7.666 1.00 0.00 O ATOM 579 OD2 ASP A 36 2.105 5.701 -7.656 1.00 0.00 O ATOM 0 H ASP A 36 0.918 2.310 -4.545 1.00 0.00 H new ATOM 0 HA ASP A 36 3.252 3.799 -4.848 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.839 2.708 -6.670 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.680 4.013 -6.514 1.00 0.00 H new ATOM 584 N ALA A 37 0.631 5.695 -4.318 1.00 0.00 N ATOM 585 CA ALA A 37 0.245 7.067 -3.935 1.00 0.00 C ATOM 586 C ALA A 37 0.796 7.413 -2.560 1.00 0.00 C ATOM 587 O ALA A 37 1.179 8.538 -2.304 1.00 0.00 O ATOM 588 CB ALA A 37 -1.287 7.146 -3.885 1.00 0.00 C ATOM 0 H ALA A 37 -0.134 5.022 -4.366 1.00 0.00 H new ATOM 0 HA ALA A 37 0.649 7.769 -4.665 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.590 8.154 -3.603 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.696 6.905 -4.866 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.664 6.435 -3.150 1.00 0.00 H new ATOM 594 N PHE A 38 0.833 6.431 -1.688 1.00 0.00 N ATOM 595 CA PHE A 38 1.358 6.691 -0.325 1.00 0.00 C ATOM 596 C PHE A 38 2.638 7.504 -0.371 1.00 0.00 C ATOM 597 O PHE A 38 2.675 8.645 0.042 1.00 0.00 O ATOM 598 CB PHE A 38 1.694 5.357 0.331 1.00 0.00 C ATOM 599 CG PHE A 38 2.023 5.617 1.783 1.00 0.00 C ATOM 600 CD1 PHE A 38 1.009 5.754 2.697 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.340 5.693 2.207 1.00 0.00 C ATOM 602 CE1 PHE A 38 1.291 5.955 4.027 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.626 5.896 3.543 1.00 0.00 C ATOM 604 CZ PHE A 38 2.599 6.027 4.451 1.00 0.00 C ATOM 0 H PHE A 38 0.525 5.475 -1.866 1.00 0.00 H new ATOM 0 HA PHE A 38 0.598 7.241 0.230 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.852 4.670 0.249 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.539 4.887 -0.173 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.019 5.704 2.369 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.144 5.593 1.492 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.486 6.057 4.740 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.652 5.952 3.875 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.820 6.186 5.496 1.00 0.00 H new ATOM 614 N LEU A 39 3.667 6.887 -0.877 1.00 0.00 N ATOM 615 CA LEU A 39 4.963 7.580 -0.969 1.00 0.00 C ATOM 616 C LEU A 39 4.960 8.605 -2.100 1.00 0.00 C ATOM 617 O LEU A 39 4.983 9.796 -1.861 1.00 0.00 O ATOM 618 CB LEU A 39 6.040 6.512 -1.249 1.00 0.00 C ATOM 619 CG LEU A 39 7.393 7.184 -1.558 1.00 0.00 C ATOM 620 CD1 LEU A 39 7.715 8.224 -0.475 1.00 0.00 C ATOM 621 CD2 LEU A 39 8.488 6.112 -1.574 1.00 0.00 C ATOM 0 H LEU A 39 3.658 5.930 -1.230 1.00 0.00 H new ATOM 0 HA LEU A 39 5.162 8.112 -0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.142 5.854 -0.386 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.735 5.890 -2.090 1.00 0.00 H new ATOM 0 HG LEU A 39 7.342 7.680 -2.527 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.672 8.696 -0.697 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.932 8.982 -0.454 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.770 7.733 0.496 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.449 6.577 -1.792 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.533 5.624 -0.601 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.261 5.372 -2.341 1.00 0.00 H new