USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=3 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+ -159:sc=-7.8e-05 (180deg=-0.478) 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= -0.0103 X(o=-0.01,f=0) USER MOD Single : A 24 THR OG1 : rot -91:sc= -1.01 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -8.26! C(o=-8.3!,f=-4.1!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 90 N VAL A 7 2.190 -7.638 -3.944 1.00 0.00 N ATOM 91 CA VAL A 7 1.719 -6.290 -3.485 1.00 0.00 C ATOM 92 C VAL A 7 2.508 -5.827 -2.267 1.00 0.00 C ATOM 93 O VAL A 7 3.090 -4.758 -2.271 1.00 0.00 O ATOM 94 CB VAL A 7 0.240 -6.404 -3.096 1.00 0.00 C ATOM 95 CG1 VAL A 7 -0.277 -5.025 -2.673 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.562 -6.893 -4.302 1.00 0.00 C ATOM 0 HA VAL A 7 1.862 -5.569 -4.290 1.00 0.00 H new ATOM 0 HB VAL A 7 0.130 -7.108 -2.271 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.328 -5.100 -2.395 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.299 -4.666 -1.820 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.170 -4.326 -3.503 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.614 -6.976 -4.030 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.454 -6.184 -5.123 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.190 -7.869 -4.615 1.00 0.00 H new ATOM 106 N ARG A 8 2.517 -6.633 -1.242 1.00 0.00 N ATOM 107 CA ARG A 8 3.264 -6.245 -0.026 1.00 0.00 C ATOM 108 C ARG A 8 4.750 -6.100 -0.318 1.00 0.00 C ATOM 109 O ARG A 8 5.438 -5.330 0.321 1.00 0.00 O ATOM 110 CB ARG A 8 3.074 -7.338 1.039 1.00 0.00 C ATOM 111 CG ARG A 8 3.478 -6.767 2.400 1.00 0.00 C ATOM 112 CD ARG A 8 3.578 -7.907 3.418 1.00 0.00 C ATOM 113 NE ARG A 8 3.579 -7.331 4.793 1.00 0.00 N ATOM 114 CZ ARG A 8 3.742 -8.121 5.820 1.00 0.00 C ATOM 115 NH1 ARG A 8 3.994 -9.383 5.610 1.00 0.00 N ATOM 116 NH2 ARG A 8 3.649 -7.622 7.021 1.00 0.00 N ATOM 0 H ARG A 8 2.042 -7.535 -1.198 1.00 0.00 H new ATOM 0 HA ARG A 8 2.884 -5.286 0.325 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.036 -7.669 1.061 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.682 -8.210 0.799 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.434 -6.250 2.321 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.744 -6.032 2.731 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.740 -8.594 3.298 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.488 -8.483 3.250 1.00 0.00 H new ATOM 0 HE ARG A 8 3.453 -6.328 4.930 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.061 -9.738 4.656 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.124 -10.015 6.400 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.452 -6.629 7.147 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.773 -8.224 7.835 1.00 0.00 H new ATOM 130 N LYS A 9 5.223 -6.845 -1.282 1.00 0.00 N ATOM 131 CA LYS A 9 6.656 -6.760 -1.622 1.00 0.00 C ATOM 132 C LYS A 9 7.012 -5.344 -2.035 1.00 0.00 C ATOM 133 O LYS A 9 8.034 -4.820 -1.645 1.00 0.00 O ATOM 134 CB LYS A 9 6.922 -7.718 -2.789 1.00 0.00 C ATOM 135 CG LYS A 9 6.361 -9.115 -2.456 1.00 0.00 C ATOM 136 CD LYS A 9 6.869 -9.570 -1.076 1.00 0.00 C ATOM 137 CE LYS A 9 6.746 -11.094 -0.960 1.00 0.00 C ATOM 138 NZ LYS A 9 5.443 -11.560 -1.515 1.00 0.00 N ATOM 0 H LYS A 9 4.677 -7.501 -1.840 1.00 0.00 H new ATOM 0 HA LYS A 9 7.262 -7.030 -0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.457 -7.336 -3.698 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.993 -7.783 -2.982 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.271 -9.089 -2.461 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.667 -9.830 -3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.908 -9.268 -0.942 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.292 -9.087 -0.287 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.567 -11.572 -1.495 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.830 -11.392 0.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.215 -12.497 -1.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.695 -10.886 -1.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.510 -11.623 -2.551 1.00 0.00 H new ATOM 152 N TYR A 10 6.171 -4.742 -2.824 1.00 0.00 N ATOM 153 CA TYR A 10 6.465 -3.365 -3.254 1.00 0.00 C ATOM 154 C TYR A 10 6.557 -2.477 -2.018 1.00 0.00 C ATOM 155 O TYR A 10 7.488 -1.718 -1.854 1.00 0.00 O ATOM 156 CB TYR A 10 5.321 -2.890 -4.167 1.00 0.00 C ATOM 157 CG TYR A 10 5.360 -1.375 -4.288 1.00 0.00 C ATOM 158 CD1 TYR A 10 4.755 -0.606 -3.338 1.00 0.00 C ATOM 159 CD2 TYR A 10 6.008 -0.767 -5.336 1.00 0.00 C ATOM 160 CE1 TYR A 10 4.788 0.759 -3.415 1.00 0.00 C ATOM 161 CE2 TYR A 10 6.046 0.607 -5.427 1.00 0.00 C ATOM 162 CZ TYR A 10 5.433 1.385 -4.463 1.00 0.00 C ATOM 163 OH TYR A 10 5.463 2.763 -4.548 1.00 0.00 O ATOM 0 H TYR A 10 5.305 -5.144 -3.182 1.00 0.00 H new ATOM 0 HA TYR A 10 7.408 -3.318 -3.798 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.416 -3.346 -5.152 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.361 -3.208 -3.759 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.243 -1.081 -2.514 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.490 -1.369 -6.092 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.306 1.351 -2.651 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.556 1.078 -6.254 1.00 0.00 H new ATOM 0 HH TYR A 10 5.961 3.031 -5.349 1.00 0.00 H new ATOM 173 N ALA A 11 5.577 -2.585 -1.184 1.00 0.00 N ATOM 174 CA ALA A 11 5.566 -1.771 0.045 1.00 0.00 C ATOM 175 C ALA A 11 6.897 -1.902 0.762 1.00 0.00 C ATOM 176 O ALA A 11 7.463 -0.930 1.227 1.00 0.00 O ATOM 177 CB ALA A 11 4.453 -2.302 0.964 1.00 0.00 C ATOM 0 H ALA A 11 4.777 -3.207 -1.302 1.00 0.00 H new ATOM 0 HA ALA A 11 5.395 -0.724 -0.206 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.427 -1.713 1.881 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.492 -2.224 0.455 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.650 -3.346 1.208 1.00 0.00 H new ATOM 183 N ARG A 12 7.366 -3.107 0.840 1.00 0.00 N ATOM 184 CA ARG A 12 8.655 -3.345 1.521 1.00 0.00 C ATOM 185 C ARG A 12 9.776 -2.614 0.798 1.00 0.00 C ATOM 186 O ARG A 12 10.589 -1.957 1.416 1.00 0.00 O ATOM 187 CB ARG A 12 8.943 -4.854 1.512 1.00 0.00 C ATOM 188 CG ARG A 12 8.017 -5.542 2.513 1.00 0.00 C ATOM 189 CD ARG A 12 8.224 -7.058 2.438 1.00 0.00 C ATOM 190 NE ARG A 12 9.674 -7.357 2.617 1.00 0.00 N ATOM 191 CZ ARG A 12 10.234 -7.156 3.779 1.00 0.00 C ATOM 192 NH1 ARG A 12 9.600 -7.523 4.859 1.00 0.00 N ATOM 193 NH2 ARG A 12 11.411 -6.595 3.821 1.00 0.00 N ATOM 0 H ARG A 12 6.911 -3.938 0.461 1.00 0.00 H new ATOM 0 HA ARG A 12 8.599 -2.975 2.545 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.787 -5.261 0.513 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.985 -5.040 1.773 1.00 0.00 H new ATOM 0 HG2 ARG A 12 8.224 -5.185 3.522 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.978 -5.294 2.294 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.638 -7.557 3.210 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.876 -7.439 1.478 1.00 0.00 H new ATOM 0 HE ARG A 12 10.224 -7.716 1.837 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.681 -7.960 4.787 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.023 -7.373 5.775 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.877 -6.322 2.956 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.865 -6.429 4.719 1.00 0.00 H new ATOM 207 N GLU A 13 9.798 -2.740 -0.502 1.00 0.00 N ATOM 208 CA GLU A 13 10.863 -2.054 -1.275 1.00 0.00 C ATOM 209 C GLU A 13 10.895 -0.578 -0.914 1.00 0.00 C ATOM 210 O GLU A 13 11.937 0.046 -0.921 1.00 0.00 O ATOM 211 CB GLU A 13 10.549 -2.194 -2.779 1.00 0.00 C ATOM 212 CG GLU A 13 10.780 -3.645 -3.211 1.00 0.00 C ATOM 213 CD GLU A 13 12.281 -3.905 -3.338 1.00 0.00 C ATOM 214 OE1 GLU A 13 12.854 -4.276 -2.326 1.00 0.00 O ATOM 215 OE2 GLU A 13 12.772 -3.721 -4.442 1.00 0.00 O ATOM 0 H GLU A 13 9.132 -3.282 -1.053 1.00 0.00 H new ATOM 0 HA GLU A 13 11.829 -2.503 -1.043 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.517 -1.904 -2.975 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.184 -1.524 -3.359 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.342 -4.327 -2.482 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.285 -3.836 -4.163 1.00 0.00 H new ATOM 222 N LYS A 14 9.736 -0.042 -0.602 1.00 0.00 N ATOM 223 CA LYS A 14 9.655 1.401 -0.232 1.00 0.00 C ATOM 224 C LYS A 14 9.727 1.575 1.280 1.00 0.00 C ATOM 225 O LYS A 14 10.008 2.648 1.772 1.00 0.00 O ATOM 226 CB LYS A 14 8.294 1.948 -0.723 1.00 0.00 C ATOM 227 CG LYS A 14 8.280 2.016 -2.269 1.00 0.00 C ATOM 228 CD LYS A 14 8.866 3.356 -2.736 1.00 0.00 C ATOM 229 CE LYS A 14 9.018 3.333 -4.257 1.00 0.00 C ATOM 230 NZ LYS A 14 9.312 4.696 -4.779 1.00 0.00 N ATOM 0 H LYS A 14 8.848 -0.544 -0.589 1.00 0.00 H new ATOM 0 HA LYS A 14 10.488 1.935 -0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.486 1.306 -0.371 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.119 2.939 -0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.859 1.191 -2.684 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.260 1.906 -2.638 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.214 4.176 -2.436 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.833 3.528 -2.264 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.821 2.651 -4.537 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.104 2.953 -4.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.411 4.658 -5.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.533 5.339 -4.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.197 5.045 -4.359 1.00 0.00 H new ATOM 244 N GLY A 15 9.470 0.507 1.993 1.00 0.00 N ATOM 245 CA GLY A 15 9.520 0.596 3.482 1.00 0.00 C ATOM 246 C GLY A 15 8.242 1.249 4.018 1.00 0.00 C ATOM 247 O GLY A 15 8.172 1.637 5.166 1.00 0.00 O ATOM 0 H GLY A 15 9.231 -0.410 1.614 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.634 -0.400 3.909 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.390 1.176 3.790 1.00 0.00 H new ATOM 251 N VAL A 16 7.253 1.357 3.163 1.00 0.00 N ATOM 252 CA VAL A 16 5.971 1.982 3.591 1.00 0.00 C ATOM 253 C VAL A 16 5.071 0.956 4.284 1.00 0.00 C ATOM 254 O VAL A 16 5.059 -0.207 3.928 1.00 0.00 O ATOM 255 CB VAL A 16 5.262 2.515 2.313 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.785 2.825 2.606 1.00 0.00 C ATOM 257 CG2 VAL A 16 5.956 3.806 1.869 1.00 0.00 C ATOM 0 H VAL A 16 7.282 1.040 2.194 1.00 0.00 H new ATOM 0 HA VAL A 16 6.168 2.788 4.298 1.00 0.00 H new ATOM 0 HB VAL A 16 5.318 1.756 1.532 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.305 3.197 1.701 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.281 1.917 2.937 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.720 3.582 3.388 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.469 4.191 0.973 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.890 4.547 2.665 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.004 3.600 1.652 1.00 0.00 H new ATOM 267 N ASP A 17 4.336 1.409 5.267 1.00 0.00 N ATOM 268 CA ASP A 17 3.429 0.481 6.001 1.00 0.00 C ATOM 269 C ASP A 17 2.095 0.366 5.279 1.00 0.00 C ATOM 270 O ASP A 17 1.233 1.210 5.414 1.00 0.00 O ATOM 271 CB ASP A 17 3.184 1.054 7.406 1.00 0.00 C ATOM 272 CG ASP A 17 2.438 0.017 8.246 1.00 0.00 C ATOM 273 OD1 ASP A 17 1.836 -0.846 7.630 1.00 0.00 O ATOM 274 OD2 ASP A 17 2.516 0.144 9.458 1.00 0.00 O ATOM 0 H ASP A 17 4.325 2.376 5.591 1.00 0.00 H new ATOM 0 HA ASP A 17 3.888 -0.506 6.058 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.132 1.309 7.879 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.603 1.974 7.341 1.00 0.00 H new ATOM 279 N ILE A 18 1.950 -0.692 4.522 1.00 0.00 N ATOM 280 CA ILE A 18 0.681 -0.903 3.770 1.00 0.00 C ATOM 281 C ILE A 18 -0.544 -0.535 4.607 1.00 0.00 C ATOM 282 O ILE A 18 -1.472 0.081 4.129 1.00 0.00 O ATOM 283 CB ILE A 18 0.610 -2.392 3.378 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.446 -2.595 2.289 1.00 0.00 C ATOM 285 CG2 ILE A 18 0.228 -3.251 4.615 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.310 -4.000 1.690 1.00 0.00 C ATOM 0 H ILE A 18 2.656 -1.417 4.394 1.00 0.00 H new ATOM 0 HA ILE A 18 0.676 -0.259 2.890 1.00 0.00 H new ATOM 0 HB ILE A 18 1.587 -2.700 3.006 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.444 -2.463 2.708 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.326 -1.844 1.509 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.180 -4.301 4.328 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.979 -3.121 5.394 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.744 -2.934 4.992 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.064 -4.140 0.915 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.683 -4.116 1.255 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.452 -4.745 2.473 1.00 0.00 H new ATOM 298 N ARG A 19 -0.512 -0.929 5.832 1.00 0.00 N ATOM 299 CA ARG A 19 -1.651 -0.630 6.745 1.00 0.00 C ATOM 300 C ARG A 19 -2.061 0.853 6.726 1.00 0.00 C ATOM 301 O ARG A 19 -3.178 1.185 6.374 1.00 0.00 O ATOM 302 CB ARG A 19 -1.230 -1.002 8.175 1.00 0.00 C ATOM 303 CG ARG A 19 -2.474 -1.067 9.060 1.00 0.00 C ATOM 304 CD ARG A 19 -2.048 -1.284 10.514 1.00 0.00 C ATOM 305 NE ARG A 19 -3.240 -1.700 11.312 1.00 0.00 N ATOM 306 CZ ARG A 19 -3.602 -2.957 11.327 1.00 0.00 C ATOM 307 NH1 ARG A 19 -3.191 -3.741 10.365 1.00 0.00 N ATOM 308 NH2 ARG A 19 -4.360 -3.386 12.298 1.00 0.00 N ATOM 0 H ARG A 19 0.256 -1.451 6.254 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.509 -1.209 6.405 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.716 -1.963 8.178 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.529 -0.264 8.565 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.047 -0.144 8.971 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.124 -1.879 8.734 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.272 -2.048 10.569 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.622 -0.367 10.923 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.769 -1.008 11.842 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.600 -3.369 9.622 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.462 -4.724 10.358 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.662 -2.744 13.031 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.651 -4.363 12.324 1.00 0.00 H new ATOM 322 N LEU A 20 -1.150 1.713 7.106 1.00 0.00 N ATOM 323 CA LEU A 20 -1.465 3.173 7.118 1.00 0.00 C ATOM 324 C LEU A 20 -2.027 3.664 5.794 1.00 0.00 C ATOM 325 O LEU A 20 -2.786 4.611 5.755 1.00 0.00 O ATOM 326 CB LEU A 20 -0.167 3.948 7.388 1.00 0.00 C ATOM 327 CG LEU A 20 0.470 3.465 8.691 1.00 0.00 C ATOM 328 CD1 LEU A 20 1.785 4.223 8.898 1.00 0.00 C ATOM 329 CD2 LEU A 20 -0.480 3.748 9.876 1.00 0.00 C ATOM 0 H LEU A 20 -0.207 1.469 7.407 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.218 3.337 7.889 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.528 3.808 6.560 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.378 5.016 7.451 1.00 0.00 H new ATOM 0 HG LEU A 20 0.657 2.392 8.637 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.254 3.891 9.824 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.454 4.025 8.061 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.583 5.293 8.957 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.020 3.401 10.802 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.668 4.819 9.943 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.422 3.223 9.720 1.00 0.00 H new ATOM 341 N VAL A 21 -1.651 3.020 4.737 1.00 0.00 N ATOM 342 CA VAL A 21 -2.166 3.457 3.414 1.00 0.00 C ATOM 343 C VAL A 21 -3.686 3.480 3.363 1.00 0.00 C ATOM 344 O VAL A 21 -4.346 2.621 3.911 1.00 0.00 O ATOM 345 CB VAL A 21 -1.643 2.499 2.336 1.00 0.00 C ATOM 346 CG1 VAL A 21 -1.910 3.104 0.958 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.133 2.327 2.513 1.00 0.00 C ATOM 0 H VAL A 21 -1.018 2.220 4.725 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.815 4.474 3.240 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.144 1.535 2.424 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.541 2.428 0.186 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.982 3.253 0.827 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.398 4.063 0.876 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.248 1.647 1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.358 3.295 2.413 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.073 1.916 3.501 1.00 0.00 H new ATOM 357 N GLN A 22 -4.206 4.486 2.694 1.00 0.00 N ATOM 358 CA GLN A 22 -5.677 4.638 2.564 1.00 0.00 C ATOM 359 C GLN A 22 -6.031 5.020 1.127 1.00 0.00 C ATOM 360 O GLN A 22 -6.394 6.148 0.855 1.00 0.00 O ATOM 361 CB GLN A 22 -6.108 5.777 3.496 1.00 0.00 C ATOM 362 CG GLN A 22 -7.636 5.858 3.536 1.00 0.00 C ATOM 363 CD GLN A 22 -8.054 7.050 4.401 1.00 0.00 C ATOM 364 OE1 GLN A 22 -8.724 6.901 5.403 1.00 0.00 O ATOM 365 NE2 GLN A 22 -7.676 8.250 4.053 1.00 0.00 N ATOM 0 H GLN A 22 -3.659 5.212 2.230 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.178 3.705 2.821 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.716 5.607 4.499 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.693 6.723 3.147 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.033 5.969 2.527 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.051 4.935 3.942 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.113 8.384 3.213 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.943 9.054 4.621 1.00 0.00 H new ATOM 374 N GLY A 23 -5.912 4.071 0.227 1.00 0.00 N ATOM 375 CA GLY A 23 -6.237 4.363 -1.211 1.00 0.00 C ATOM 376 C GLY A 23 -7.689 4.026 -1.529 1.00 0.00 C ATOM 377 O GLY A 23 -8.597 4.747 -1.151 1.00 0.00 O ATOM 0 H GLY A 23 -5.608 3.117 0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.051 5.416 -1.422 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.577 3.787 -1.860 1.00 0.00 H new ATOM 381 N THR A 24 -7.889 2.930 -2.226 1.00 0.00 N ATOM 382 CA THR A 24 -9.266 2.520 -2.585 1.00 0.00 C ATOM 383 C THR A 24 -9.833 1.548 -1.561 1.00 0.00 C ATOM 384 O THR A 24 -10.747 1.871 -0.830 1.00 0.00 O ATOM 385 CB THR A 24 -9.191 1.825 -3.946 1.00 0.00 C ATOM 386 OG1 THR A 24 -7.967 1.117 -3.937 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.038 2.852 -5.077 1.00 0.00 C ATOM 0 H THR A 24 -7.151 2.308 -2.557 1.00 0.00 H new ATOM 0 HA THR A 24 -9.916 3.395 -2.613 1.00 0.00 H new ATOM 0 HB THR A 24 -10.083 1.219 -4.101 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.258 1.685 -4.304 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.987 2.334 -6.035 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.894 3.526 -5.075 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.124 3.426 -4.926 1.00 0.00 H new ATOM 395 N GLY A 25 -9.277 0.362 -1.531 1.00 0.00 N ATOM 396 CA GLY A 25 -9.765 -0.672 -0.558 1.00 0.00 C ATOM 397 C GLY A 25 -8.773 -0.836 0.588 1.00 0.00 C ATOM 398 O GLY A 25 -7.941 -1.722 0.569 1.00 0.00 O ATOM 0 H GLY A 25 -8.510 0.063 -2.134 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.739 -0.379 -0.165 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.901 -1.625 -1.069 1.00 0.00 H new ATOM 402 N LYS A 26 -8.875 0.021 1.564 1.00 0.00 N ATOM 403 CA LYS A 26 -7.944 -0.076 2.714 1.00 0.00 C ATOM 404 C LYS A 26 -8.254 -1.326 3.539 1.00 0.00 C ATOM 405 O LYS A 26 -8.825 -1.242 4.609 1.00 0.00 O ATOM 406 CB LYS A 26 -8.137 1.167 3.601 1.00 0.00 C ATOM 407 CG LYS A 26 -7.088 1.156 4.721 1.00 0.00 C ATOM 408 CD LYS A 26 -7.231 2.434 5.563 1.00 0.00 C ATOM 409 CE LYS A 26 -6.498 2.247 6.893 1.00 0.00 C ATOM 410 NZ LYS A 26 -6.592 3.483 7.718 1.00 0.00 N ATOM 0 H LYS A 26 -9.558 0.777 1.613 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.919 -0.136 2.349 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.039 2.073 3.004 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -9.141 1.173 4.026 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.220 0.276 5.350 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.086 1.097 4.296 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.818 3.287 5.024 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.284 2.649 5.742 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.928 1.406 7.437 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.451 2.005 6.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.089 3.339 8.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.161 4.277 7.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.591 3.697 7.910 1.00 0.00 H new ATOM 424 N ASN A 27 -7.882 -2.461 3.015 1.00 0.00 N ATOM 425 CA ASN A 27 -8.143 -3.722 3.750 1.00 0.00 C ATOM 426 C ASN A 27 -7.377 -4.874 3.123 1.00 0.00 C ATOM 427 O ASN A 27 -6.433 -4.670 2.390 1.00 0.00 O ATOM 428 CB ASN A 27 -9.650 -4.032 3.675 1.00 0.00 C ATOM 429 CG ASN A 27 -10.045 -4.300 2.220 1.00 0.00 C ATOM 430 OD1 ASN A 27 -10.649 -5.305 1.904 1.00 0.00 O ATOM 431 ND2 ASN A 27 -9.729 -3.426 1.306 1.00 0.00 N ATOM 0 H ASN A 27 -7.412 -2.566 2.116 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.821 -3.604 4.785 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.885 -4.899 4.292 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -10.224 -3.194 4.070 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -9.989 -3.589 0.333 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.222 -2.579 1.564 1.00 0.00 H new ATOM 438 N GLY A 28 -7.793 -6.063 3.422 1.00 0.00 N ATOM 439 CA GLY A 28 -7.091 -7.241 2.846 1.00 0.00 C ATOM 440 C GLY A 28 -7.105 -7.164 1.320 1.00 0.00 C ATOM 441 O GLY A 28 -6.518 -7.995 0.654 1.00 0.00 O ATOM 0 H GLY A 28 -8.581 -6.275 4.034 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.063 -7.274 3.207 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.575 -8.160 3.176 1.00 0.00 H new ATOM 445 N ARG A 29 -7.781 -6.159 0.794 1.00 0.00 N ATOM 446 CA ARG A 29 -7.857 -5.995 -0.697 1.00 0.00 C ATOM 447 C ARG A 29 -7.212 -4.688 -1.146 1.00 0.00 C ATOM 448 O ARG A 29 -7.740 -3.996 -1.994 1.00 0.00 O ATOM 449 CB ARG A 29 -9.337 -5.972 -1.104 1.00 0.00 C ATOM 450 CG ARG A 29 -10.032 -7.226 -0.559 1.00 0.00 C ATOM 451 CD ARG A 29 -9.412 -8.477 -1.194 1.00 0.00 C ATOM 452 NE ARG A 29 -10.403 -9.587 -1.127 1.00 0.00 N ATOM 453 CZ ARG A 29 -10.108 -10.742 -1.652 1.00 0.00 C ATOM 454 NH1 ARG A 29 -8.868 -11.153 -1.616 1.00 0.00 N ATOM 455 NH2 ARG A 29 -11.059 -11.443 -2.204 1.00 0.00 N ATOM 0 H ARG A 29 -8.280 -5.451 1.332 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.325 -6.822 -1.167 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.820 -5.076 -0.714 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.427 -5.935 -2.190 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.930 -7.268 0.525 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.099 -7.186 -0.777 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.137 -8.278 -2.230 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.498 -8.754 -0.669 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.305 -9.444 -0.674 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.151 -10.572 -1.182 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -8.618 -12.055 -2.022 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.014 -11.084 -2.219 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.848 -12.350 -2.621 1.00 0.00 H new ATOM 469 N VAL A 30 -6.088 -4.374 -0.573 1.00 0.00 N ATOM 470 CA VAL A 30 -5.400 -3.116 -0.963 1.00 0.00 C ATOM 471 C VAL A 30 -4.845 -3.278 -2.381 1.00 0.00 C ATOM 472 O VAL A 30 -4.633 -4.387 -2.831 1.00 0.00 O ATOM 473 CB VAL A 30 -4.243 -2.861 0.058 1.00 0.00 C ATOM 474 CG1 VAL A 30 -3.155 -1.989 -0.577 1.00 0.00 C ATOM 475 CG2 VAL A 30 -4.815 -2.131 1.282 1.00 0.00 C ATOM 0 H VAL A 30 -5.618 -4.928 0.143 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.086 -2.269 -0.951 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.807 -3.816 0.351 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.356 -1.820 0.145 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.750 -2.494 -1.454 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.583 -1.032 -0.875 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.017 -1.947 2.002 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.248 -1.181 0.969 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.587 -2.746 1.745 1.00 0.00 H new ATOM 485 N LEU A 31 -4.613 -2.169 -3.071 1.00 0.00 N ATOM 486 CA LEU A 31 -4.064 -2.280 -4.476 1.00 0.00 C ATOM 487 C LEU A 31 -2.604 -1.871 -4.551 1.00 0.00 C ATOM 488 O LEU A 31 -2.020 -1.436 -3.579 1.00 0.00 O ATOM 489 CB LEU A 31 -4.857 -1.333 -5.387 1.00 0.00 C ATOM 490 CG LEU A 31 -6.356 -1.615 -5.242 1.00 0.00 C ATOM 491 CD1 LEU A 31 -7.120 -0.606 -6.098 1.00 0.00 C ATOM 492 CD2 LEU A 31 -6.664 -3.042 -5.729 1.00 0.00 C ATOM 0 H LEU A 31 -4.775 -1.220 -2.734 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.153 -3.321 -4.786 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.645 -0.297 -5.124 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.550 -1.468 -6.424 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.655 -1.526 -4.198 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.191 -0.790 -6.009 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.896 0.405 -5.757 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -6.820 -0.712 -7.140 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.731 -3.240 -5.625 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.378 -3.139 -6.776 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.102 -3.760 -5.131 1.00 0.00 H new ATOM 504 N LYS A 32 -2.037 -2.038 -5.715 1.00 0.00 N ATOM 505 CA LYS A 32 -0.617 -1.669 -5.894 1.00 0.00 C ATOM 506 C LYS A 32 -0.497 -0.160 -6.024 1.00 0.00 C ATOM 507 O LYS A 32 0.480 0.431 -5.601 1.00 0.00 O ATOM 508 CB LYS A 32 -0.108 -2.331 -7.187 1.00 0.00 C ATOM 509 CG LYS A 32 1.405 -2.125 -7.309 1.00 0.00 C ATOM 510 CD LYS A 32 1.859 -2.620 -8.685 1.00 0.00 C ATOM 511 CE LYS A 32 3.330 -2.264 -8.888 1.00 0.00 C ATOM 512 NZ LYS A 32 3.772 -2.653 -10.258 1.00 0.00 N ATOM 0 H LYS A 32 -2.499 -2.413 -6.543 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.031 -2.003 -5.038 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.341 -3.396 -7.178 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.615 -1.901 -8.051 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.654 -1.071 -7.186 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.925 -2.670 -6.521 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.720 -3.698 -8.761 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.251 -2.165 -9.467 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.476 -1.194 -8.742 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.941 -2.774 -8.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.774 -2.405 -10.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.650 -3.678 -10.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.200 -2.147 -10.964 1.00 0.00 H new ATOM 526 N GLU A 33 -1.504 0.440 -6.613 1.00 0.00 N ATOM 527 CA GLU A 33 -1.474 1.912 -6.785 1.00 0.00 C ATOM 528 C GLU A 33 -1.858 2.569 -5.472 1.00 0.00 C ATOM 529 O GLU A 33 -1.748 3.770 -5.310 1.00 0.00 O ATOM 530 CB GLU A 33 -2.501 2.298 -7.864 1.00 0.00 C ATOM 531 CG GLU A 33 -2.254 1.452 -9.114 1.00 0.00 C ATOM 532 CD GLU A 33 -3.114 1.985 -10.262 1.00 0.00 C ATOM 533 OE1 GLU A 33 -3.196 3.198 -10.357 1.00 0.00 O ATOM 534 OE2 GLU A 33 -3.637 1.147 -10.980 1.00 0.00 O ATOM 0 H GLU A 33 -2.335 -0.028 -6.976 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.478 2.240 -7.082 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.514 2.136 -7.494 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.414 3.358 -8.104 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.200 1.486 -9.388 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.498 0.408 -8.915 1.00 0.00 H new ATOM 541 N ASP A 34 -2.299 1.751 -4.562 1.00 0.00 N ATOM 542 CA ASP A 34 -2.708 2.251 -3.244 1.00 0.00 C ATOM 543 C ASP A 34 -1.492 2.838 -2.528 1.00 0.00 C ATOM 544 O ASP A 34 -1.491 3.975 -2.099 1.00 0.00 O ATOM 545 CB ASP A 34 -3.226 1.017 -2.454 1.00 0.00 C ATOM 546 CG ASP A 34 -4.381 1.388 -1.542 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.181 2.291 -0.750 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.407 0.730 -1.683 1.00 0.00 O ATOM 0 H ASP A 34 -2.391 0.743 -4.687 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.472 3.025 -3.325 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.546 0.244 -3.153 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.414 0.595 -1.862 1.00 0.00 H new ATOM 553 N ILE A 35 -0.479 2.028 -2.429 1.00 0.00 N ATOM 554 CA ILE A 35 0.750 2.466 -1.768 1.00 0.00 C ATOM 555 C ILE A 35 1.492 3.490 -2.623 1.00 0.00 C ATOM 556 O ILE A 35 2.123 4.397 -2.110 1.00 0.00 O ATOM 557 CB ILE A 35 1.624 1.229 -1.559 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.744 0.076 -1.069 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.690 1.559 -0.492 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.604 -1.058 -0.524 1.00 0.00 C ATOM 0 H ILE A 35 -0.462 1.073 -2.786 1.00 0.00 H new ATOM 0 HA ILE A 35 0.514 2.942 -0.816 1.00 0.00 H new ATOM 0 HB ILE A 35 2.110 0.941 -2.491 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.067 0.432 -0.293 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.125 -0.290 -1.888 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.324 0.687 -0.329 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.302 2.394 -0.835 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.198 1.829 0.442 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.962 -1.869 -0.180 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.263 -1.426 -1.311 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.203 -0.692 0.309 1.00 0.00 H new ATOM 572 N ASP A 36 1.414 3.329 -3.920 1.00 0.00 N ATOM 573 CA ASP A 36 2.112 4.296 -4.801 1.00 0.00 C ATOM 574 C ASP A 36 1.764 5.716 -4.390 1.00 0.00 C ATOM 575 O ASP A 36 2.613 6.589 -4.351 1.00 0.00 O ATOM 576 CB ASP A 36 1.640 4.068 -6.243 1.00 0.00 C ATOM 577 CG ASP A 36 2.474 4.932 -7.195 1.00 0.00 C ATOM 578 OD1 ASP A 36 2.889 5.987 -6.741 1.00 0.00 O ATOM 579 OD2 ASP A 36 2.644 4.491 -8.318 1.00 0.00 O ATOM 0 H ASP A 36 0.906 2.583 -4.394 1.00 0.00 H new ATOM 0 HA ASP A 36 3.190 4.152 -4.721 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.740 3.015 -6.508 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.584 4.321 -6.336 1.00 0.00 H new ATOM 584 N ALA A 37 0.510 5.919 -4.081 1.00 0.00 N ATOM 585 CA ALA A 37 0.067 7.269 -3.662 1.00 0.00 C ATOM 586 C ALA A 37 0.603 7.604 -2.278 1.00 0.00 C ATOM 587 O ALA A 37 0.922 8.744 -1.999 1.00 0.00 O ATOM 588 CB ALA A 37 -1.472 7.280 -3.613 1.00 0.00 C ATOM 0 H ALA A 37 -0.220 5.207 -4.102 1.00 0.00 H new ATOM 0 HA ALA A 37 0.442 8.006 -4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.819 8.267 -3.306 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.869 7.047 -4.601 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.819 6.535 -2.897 1.00 0.00 H new ATOM 594 N PHE A 38 0.695 6.605 -1.430 1.00 0.00 N ATOM 595 CA PHE A 38 1.209 6.850 -0.056 1.00 0.00 C ATOM 596 C PHE A 38 2.408 7.777 -0.069 1.00 0.00 C ATOM 597 O PHE A 38 2.338 8.903 0.377 1.00 0.00 O ATOM 598 CB PHE A 38 1.679 5.528 0.539 1.00 0.00 C ATOM 599 CG PHE A 38 2.052 5.761 1.989 1.00 0.00 C ATOM 600 CD1 PHE A 38 1.071 5.796 2.945 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.376 5.907 2.367 1.00 0.00 C ATOM 602 CE1 PHE A 38 1.393 5.967 4.270 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.702 6.081 3.696 1.00 0.00 C ATOM 604 CZ PHE A 38 2.712 6.111 4.648 1.00 0.00 C ATOM 0 H PHE A 38 0.437 5.640 -1.634 1.00 0.00 H new ATOM 0 HA PHE A 38 0.403 7.300 0.524 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.891 4.778 0.466 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.536 5.146 -0.016 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.036 5.688 2.655 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.155 5.885 1.620 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.613 5.989 5.016 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.736 6.194 3.988 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.965 6.247 5.689 1.00 0.00 H new ATOM 614 N LEU A 39 3.492 7.280 -0.591 1.00 0.00 N ATOM 615 CA LEU A 39 4.713 8.103 -0.650 1.00 0.00 C ATOM 616 C LEU A 39 4.571 9.212 -1.683 1.00 0.00 C ATOM 617 O LEU A 39 4.573 10.379 -1.345 1.00 0.00 O ATOM 618 CB LEU A 39 5.884 7.188 -1.052 1.00 0.00 C ATOM 619 CG LEU A 39 7.231 7.940 -0.849 1.00 0.00 C ATOM 620 CD1 LEU A 39 7.692 7.793 0.611 1.00 0.00 C ATOM 621 CD2 LEU A 39 8.298 7.333 -1.768 1.00 0.00 C ATOM 0 H LEU A 39 3.578 6.340 -0.977 1.00 0.00 H new ATOM 0 HA LEU A 39 4.887 8.562 0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.870 6.278 -0.451 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.780 6.884 -2.094 1.00 0.00 H new ATOM 0 HG LEU A 39 7.091 8.995 -1.086 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.636 8.321 0.750 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.938 8.217 1.275 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.829 6.737 0.845 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.242 7.859 -1.627 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.430 6.279 -1.525 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.981 7.429 -2.806 1.00 0.00 H new