USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 156 hydrogens (5 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.909 -5.035 -2.697 1.00 0.00 C HETATM 2 O ACE A 0 0.968 -5.827 -2.641 1.00 0.00 O HETATM 3 CH3 ACE A 0 1.687 -3.584 -3.104 1.00 0.00 C HETATM 0 H1 ACE A 0 2.003 -2.927 -2.294 1.00 0.00 H new HETATM 0 H2 ACE A 0 2.270 -3.364 -3.999 1.00 0.00 H new HETATM 0 H3 ACE A 0 0.629 -3.422 -3.311 1.00 0.00 H new ATOM 7 N LEU A 1 3.159 -5.375 -2.411 1.00 0.00 N ATOM 8 CA LEU A 1 3.501 -6.733 -2.009 1.00 0.00 C ATOM 9 C LEU A 1 2.791 -7.090 -0.706 1.00 0.00 C ATOM 10 O LEU A 1 2.282 -8.199 -0.548 1.00 0.00 O ATOM 11 CB LEU A 1 5.015 -6.849 -1.813 1.00 0.00 C ATOM 12 CG LEU A 1 5.735 -6.721 -3.165 1.00 0.00 C ATOM 13 CD1 LEU A 1 7.235 -6.532 -2.908 1.00 0.00 C ATOM 14 CD2 LEU A 1 5.515 -7.984 -4.022 1.00 0.00 C ATOM 0 H LEU A 1 3.950 -4.732 -2.450 1.00 0.00 H new ATOM 0 HA LEU A 1 3.181 -7.422 -2.791 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.362 -6.071 -1.133 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.257 -7.807 -1.353 1.00 0.00 H new ATOM 0 HG LEU A 1 5.332 -5.865 -3.705 1.00 0.00 H new ATOM 0 HD11 LEU A 1 7.758 -6.440 -3.860 1.00 0.00 H new ATOM 0 HD12 LEU A 1 7.392 -5.629 -2.318 1.00 0.00 H new ATOM 0 HD13 LEU A 1 7.622 -7.393 -2.363 1.00 0.00 H new ATOM 0 HD21 LEU A 1 6.033 -7.872 -4.974 1.00 0.00 H new ATOM 0 HD22 LEU A 1 5.907 -8.854 -3.495 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.449 -8.120 -4.203 1.00 0.00 H new ATOM 26 N GLY A 2 2.762 -6.138 0.223 1.00 0.00 N ATOM 27 CA GLY A 2 2.110 -6.357 1.511 1.00 0.00 C ATOM 28 C GLY A 2 2.689 -5.434 2.574 1.00 0.00 C ATOM 29 O GLY A 2 1.982 -4.980 3.470 1.00 0.00 O ATOM 0 H GLY A 2 3.179 -5.214 0.110 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.038 -6.182 1.416 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.237 -7.396 1.816 1.00 0.00 H new ATOM 33 N LEU A 3 3.984 -5.165 2.463 1.00 0.00 N ATOM 34 CA LEU A 3 4.662 -4.300 3.420 1.00 0.00 C ATOM 35 C LEU A 3 4.079 -2.893 3.368 1.00 0.00 C ATOM 36 O LEU A 3 3.888 -2.248 4.399 1.00 0.00 O ATOM 37 CB LEU A 3 6.157 -4.245 3.096 1.00 0.00 C ATOM 38 CG LEU A 3 6.777 -5.643 3.231 1.00 0.00 C ATOM 39 CD1 LEU A 3 8.251 -5.579 2.817 1.00 0.00 C ATOM 40 CD2 LEU A 3 6.665 -6.144 4.685 1.00 0.00 C ATOM 0 H LEU A 3 4.583 -5.531 1.723 1.00 0.00 H new ATOM 0 HA LEU A 3 4.519 -4.706 4.421 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.304 -3.870 2.083 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.658 -3.550 3.770 1.00 0.00 H new ATOM 0 HG LEU A 3 6.240 -6.337 2.584 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.698 -6.569 2.910 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.324 -5.244 1.782 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.780 -4.879 3.463 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.109 -7.136 4.763 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.192 -5.457 5.348 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.615 -6.193 4.973 1.00 0.00 H new ATOM 52 N LEU A 4 3.799 -2.426 2.158 1.00 0.00 N ATOM 53 CA LEU A 4 3.238 -1.094 1.968 1.00 0.00 C ATOM 54 C LEU A 4 1.877 -0.993 2.650 1.00 0.00 C ATOM 55 O LEU A 4 1.548 0.027 3.254 1.00 0.00 O ATOM 56 CB LEU A 4 3.088 -0.800 0.472 1.00 0.00 C ATOM 57 CG LEU A 4 4.462 -0.492 -0.140 1.00 0.00 C ATOM 58 CD1 LEU A 4 4.336 -0.465 -1.668 1.00 0.00 C ATOM 59 CD2 LEU A 4 4.999 0.867 0.367 1.00 0.00 C ATOM 0 H LEU A 4 3.951 -2.948 1.295 1.00 0.00 H new ATOM 0 HA LEU A 4 3.913 -0.363 2.413 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.639 -1.656 -0.032 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.416 0.046 0.324 1.00 0.00 H new ATOM 0 HG LEU A 4 5.165 -1.268 0.161 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.308 -0.247 -2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.987 -1.435 -2.021 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.623 0.306 -1.961 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.973 1.063 -0.080 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.305 1.660 0.087 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.097 0.837 1.452 1.00 0.00 H new ATOM 71 N SER A 5 1.085 -2.056 2.541 1.00 0.00 N ATOM 72 CA SER A 5 -0.241 -2.071 3.146 1.00 0.00 C ATOM 73 C SER A 5 -0.144 -1.889 4.657 1.00 0.00 C ATOM 74 O SER A 5 -0.891 -1.108 5.246 1.00 0.00 O ATOM 75 CB SER A 5 -0.939 -3.394 2.827 1.00 0.00 C ATOM 76 OG SER A 5 -2.339 -3.254 3.036 1.00 0.00 O ATOM 0 H SER A 5 1.336 -2.910 2.044 1.00 0.00 H new ATOM 0 HA SER A 5 -0.821 -1.246 2.734 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.742 -3.682 1.794 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.544 -4.188 3.460 1.00 0.00 H new ATOM 0 HG SER A 5 -2.787 -4.101 2.830 1.00 0.00 H new ATOM 82 N TYR A 6 0.784 -2.608 5.282 1.00 0.00 N ATOM 83 CA TYR A 6 0.969 -2.504 6.726 1.00 0.00 C ATOM 84 C TYR A 6 1.530 -1.134 7.092 1.00 0.00 C ATOM 85 O TYR A 6 1.153 -0.549 8.108 1.00 0.00 O ATOM 86 CB TYR A 6 1.923 -3.592 7.229 1.00 0.00 C ATOM 87 CG TYR A 6 1.279 -4.951 7.060 1.00 0.00 C ATOM 88 CD1 TYR A 6 0.133 -5.277 7.795 1.00 0.00 C ATOM 89 CD2 TYR A 6 1.822 -5.881 6.164 1.00 0.00 C ATOM 90 CE1 TYR A 6 -0.465 -6.533 7.637 1.00 0.00 C ATOM 91 CE2 TYR A 6 1.222 -7.134 6.005 1.00 0.00 C ATOM 92 CZ TYR A 6 0.079 -7.461 6.742 1.00 0.00 C ATOM 93 OH TYR A 6 -0.512 -8.699 6.583 1.00 0.00 O ATOM 0 H TYR A 6 1.414 -3.262 4.817 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.004 -2.636 7.200 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.861 -3.552 6.675 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.165 -3.421 8.278 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.290 -4.560 8.483 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.705 -5.630 5.595 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.347 -6.786 8.206 1.00 0.00 H new ATOM 0 HE2 TYR A 6 1.641 -7.849 5.313 1.00 0.00 H new ATOM 0 HH TYR A 6 -0.008 -9.220 5.923 1.00 0.00 H new ATOM 103 N GLY A 7 2.444 -0.634 6.262 1.00 0.00 N ATOM 104 CA GLY A 7 3.070 0.666 6.501 1.00 0.00 C ATOM 105 C GLY A 7 2.322 1.782 5.780 1.00 0.00 C ATOM 106 O GLY A 7 2.821 2.901 5.676 1.00 0.00 O ATOM 0 H GLY A 7 2.767 -1.108 5.419 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.090 0.871 7.571 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.106 0.641 6.162 1.00 0.00 H new ATOM 110 N ALA A 8 1.128 1.471 5.285 1.00 0.00 N ATOM 111 CA ALA A 8 0.323 2.462 4.577 1.00 0.00 C ATOM 112 C ALA A 8 0.106 3.692 5.454 1.00 0.00 C ATOM 113 O ALA A 8 -0.937 3.836 6.092 1.00 0.00 O ATOM 114 CB ALA A 8 -1.031 1.859 4.196 1.00 0.00 C ATOM 0 H ALA A 8 0.699 0.549 5.360 1.00 0.00 H new ATOM 0 HA ALA A 8 0.854 2.760 3.673 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.626 2.605 3.668 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.876 0.995 3.550 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.557 1.547 5.098 1.00 0.00 H new ATOM 120 N GLY A 9 1.104 4.571 5.483 1.00 0.00 N ATOM 121 CA GLY A 9 1.031 5.787 6.289 1.00 0.00 C ATOM 122 C GLY A 9 1.546 5.526 7.697 1.00 0.00 C ATOM 123 O GLY A 9 1.742 6.452 8.484 1.00 0.00 O ATOM 0 H GLY A 9 1.972 4.465 4.958 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.619 6.576 5.821 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.001 6.140 6.332 1.00 0.00 H new ATOM 127 N VAL A 10 1.759 4.251 7.995 1.00 0.00 N ATOM 128 CA VAL A 10 2.255 3.833 9.306 1.00 0.00 C ATOM 129 C VAL A 10 1.315 4.281 10.423 1.00 0.00 C ATOM 130 O VAL A 10 1.506 3.926 11.586 1.00 0.00 O ATOM 131 CB VAL A 10 3.650 4.413 9.548 1.00 0.00 C ATOM 132 CG1 VAL A 10 4.178 3.949 10.915 1.00 0.00 C ATOM 133 CG2 VAL A 10 4.592 3.934 8.439 1.00 0.00 C ATOM 0 H VAL A 10 1.596 3.482 7.345 1.00 0.00 H new ATOM 0 HA VAL A 10 2.304 2.744 9.314 1.00 0.00 H new ATOM 0 HB VAL A 10 3.599 5.502 9.540 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.172 4.365 11.082 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.505 4.292 11.701 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.233 2.861 10.934 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.588 4.344 8.606 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.641 2.845 8.449 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.218 4.272 7.473 1.00 0.00 H new ATOM 143 N ALA A 11 0.297 5.057 10.065 1.00 0.00 N ATOM 144 CA ALA A 11 -0.672 5.542 11.042 1.00 0.00 C ATOM 145 C ALA A 11 -1.835 4.565 11.153 1.00 0.00 C ATOM 146 O ALA A 11 -2.767 4.775 11.931 1.00 0.00 O ATOM 147 CB ALA A 11 -1.199 6.917 10.619 1.00 0.00 C ATOM 0 H ALA A 11 0.122 5.363 9.108 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.180 5.627 12.011 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.922 7.271 11.354 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.369 7.621 10.557 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.681 6.838 9.645 1.00 0.00 H new ATOM 153 N SER A 12 -1.776 3.501 10.359 1.00 0.00 N ATOM 154 CA SER A 12 -2.835 2.493 10.358 1.00 0.00 C ATOM 155 C SER A 12 -2.608 1.443 11.443 1.00 0.00 C ATOM 156 O SER A 12 -3.467 0.590 11.674 1.00 0.00 O ATOM 157 CB SER A 12 -2.892 1.805 8.994 1.00 0.00 C ATOM 158 OG SER A 12 -1.756 0.965 8.842 1.00 0.00 O ATOM 0 H SER A 12 -1.011 3.313 9.711 1.00 0.00 H new ATOM 0 HA SER A 12 -3.779 2.999 10.562 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.806 1.218 8.908 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.916 2.550 8.199 1.00 0.00 H new ATOM 0 HG SER A 12 -1.791 0.522 7.969 1.00 0.00 H new ATOM 164 N LEU A 13 -1.448 1.496 12.104 1.00 0.00 N ATOM 165 CA LEU A 13 -1.124 0.529 13.163 1.00 0.00 C ATOM 166 C LEU A 13 -1.226 1.187 14.550 1.00 0.00 C ATOM 167 O LEU A 13 -1.895 0.653 15.436 1.00 0.00 O ATOM 168 CB LEU A 13 0.296 -0.059 12.923 1.00 0.00 C ATOM 169 CG LEU A 13 0.248 -1.573 12.613 1.00 0.00 C ATOM 170 CD1 LEU A 13 -0.392 -2.351 13.784 1.00 0.00 C ATOM 171 CD2 LEU A 13 -0.541 -1.823 11.311 1.00 0.00 C ATOM 0 H LEU A 13 -0.722 2.191 11.929 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.846 -0.287 13.132 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.771 0.466 12.095 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.913 0.112 13.805 1.00 0.00 H new ATOM 0 HG LEU A 13 1.269 -1.931 12.482 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.416 -3.414 13.545 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.196 -2.196 14.689 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.409 -1.993 13.946 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.569 -2.892 11.102 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.559 -1.449 11.425 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.054 -1.304 10.485 1.00 0.00 H new ATOM 183 N PRO A 14 -0.592 2.318 14.765 1.00 0.00 N ATOM 184 CA PRO A 14 -0.644 3.015 16.090 1.00 0.00 C ATOM 185 C PRO A 14 -2.078 3.291 16.550 1.00 0.00 C ATOM 186 O PRO A 14 -2.442 2.992 17.687 1.00 0.00 O ATOM 187 CB PRO A 14 0.121 4.331 15.847 1.00 0.00 C ATOM 188 CG PRO A 14 0.992 4.064 14.659 1.00 0.00 C ATOM 189 CD PRO A 14 0.234 3.057 13.795 1.00 0.00 C ATOM 0 HA PRO A 14 -0.210 2.407 16.883 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.565 5.156 15.655 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.716 4.607 16.718 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.188 4.982 14.106 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.958 3.664 14.966 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.379 3.555 13.044 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.915 2.394 13.262 1.00 0.00 H new ATOM 197 N LEU A 15 -2.880 3.865 15.659 1.00 0.00 N ATOM 198 CA LEU A 15 -4.266 4.182 15.986 1.00 0.00 C ATOM 199 C LEU A 15 -5.067 2.914 16.256 1.00 0.00 C ATOM 200 O LEU A 15 -5.866 2.861 17.192 1.00 0.00 O ATOM 201 CB LEU A 15 -4.911 4.959 14.834 1.00 0.00 C ATOM 202 CG LEU A 15 -4.288 6.360 14.725 1.00 0.00 C ATOM 203 CD1 LEU A 15 -4.798 7.038 13.448 1.00 0.00 C ATOM 204 CD2 LEU A 15 -4.661 7.216 15.957 1.00 0.00 C ATOM 0 H LEU A 15 -2.597 4.119 14.712 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.270 4.794 16.888 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.773 4.418 13.898 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.985 5.042 14.998 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.203 6.266 14.686 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.360 8.033 13.364 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.513 6.442 12.581 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.884 7.122 13.490 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.211 8.204 15.863 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.745 7.315 16.017 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.290 6.733 16.861 1.00 0.00 H new ATOM 216 N LEU A 16 -4.853 1.899 15.428 1.00 0.00 N ATOM 217 CA LEU A 16 -5.566 0.637 15.578 1.00 0.00 C ATOM 218 C LEU A 16 -5.206 -0.029 16.906 1.00 0.00 C ATOM 219 O LEU A 16 -6.070 -0.592 17.579 1.00 0.00 O ATOM 220 CB LEU A 16 -5.224 -0.302 14.409 1.00 0.00 C ATOM 221 CG LEU A 16 -6.039 0.073 13.154 1.00 0.00 C ATOM 222 CD1 LEU A 16 -7.517 -0.330 13.314 1.00 0.00 C ATOM 223 CD2 LEU A 16 -5.937 1.584 12.903 1.00 0.00 C ATOM 0 H LEU A 16 -4.195 1.925 14.649 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.637 0.841 15.572 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.158 -0.243 14.188 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.434 -1.334 14.691 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.627 -0.469 12.303 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.069 -0.054 12.415 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.586 -1.407 13.466 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.944 0.186 14.174 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.514 1.845 12.016 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.332 2.123 13.764 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.893 1.858 12.751 1.00 0.00 H new ATOM 235 N ASN A 17 -3.930 0.033 17.272 1.00 0.00 N ATOM 236 CA ASN A 17 -3.478 -0.577 18.515 1.00 0.00 C ATOM 237 C ASN A 17 -4.174 0.068 19.710 1.00 0.00 C ATOM 238 O ASN A 17 -4.591 -0.620 20.642 1.00 0.00 O ATOM 239 CB ASN A 17 -1.965 -0.414 18.658 1.00 0.00 C ATOM 240 CG ASN A 17 -1.489 -1.107 19.930 1.00 0.00 C ATOM 241 OD1 ASN A 17 -2.115 -2.063 20.385 1.00 0.00 O ATOM 242 ND2 ASN A 17 -0.414 -0.679 20.532 1.00 0.00 N ATOM 0 H ASN A 17 -3.198 0.494 16.732 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.728 -1.638 18.489 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.461 -0.840 17.791 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.705 0.644 18.690 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.090 -1.137 21.383 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.102 0.114 20.151 1.00 0.00 H new ATOM 249 N VAL A 18 -4.305 1.389 19.674 1.00 0.00 N ATOM 250 CA VAL A 18 -4.963 2.107 20.760 1.00 0.00 C ATOM 251 C VAL A 18 -6.425 1.684 20.852 1.00 0.00 C ATOM 252 O VAL A 18 -6.933 1.389 21.934 1.00 0.00 O ATOM 253 CB VAL A 18 -4.871 3.618 20.517 1.00 0.00 C ATOM 254 CG1 VAL A 18 -5.717 4.363 21.553 1.00 0.00 C ATOM 255 CG2 VAL A 18 -3.413 4.065 20.633 1.00 0.00 C ATOM 0 H VAL A 18 -3.969 1.980 18.914 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.464 1.866 21.699 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.245 3.845 19.518 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.648 5.436 21.375 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.757 4.047 21.468 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.349 4.136 22.554 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.347 5.139 20.460 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.040 3.834 21.631 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.811 3.541 19.891 1.00 0.00 H new ATOM 265 N ILE A 19 -7.091 1.649 19.703 1.00 0.00 N ATOM 266 CA ILE A 19 -8.492 1.250 19.650 1.00 0.00 C ATOM 267 C ILE A 19 -8.636 -0.209 20.064 1.00 0.00 C ATOM 268 O ILE A 19 -9.537 -0.569 20.820 1.00 0.00 O ATOM 269 CB ILE A 19 -9.025 1.446 18.227 1.00 0.00 C ATOM 270 CG1 ILE A 19 -9.054 2.941 17.906 1.00 0.00 C ATOM 271 CG2 ILE A 19 -10.446 0.884 18.121 1.00 0.00 C ATOM 272 CD1 ILE A 19 -9.290 3.141 16.408 1.00 0.00 C ATOM 0 H ILE A 19 -6.685 1.891 18.799 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.068 1.867 20.339 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.377 0.923 17.524 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -9.843 3.430 18.477 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.113 3.405 18.201 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.819 1.027 17.107 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.435 -0.180 18.357 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -11.097 1.405 18.823 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.310 4.207 16.182 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.486 2.666 15.846 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -10.243 2.692 16.127 1.00 0.00 H new ATOM 284 N ALA A 20 -7.738 -1.043 19.554 1.00 0.00 N ATOM 285 CA ALA A 20 -7.763 -2.468 19.866 1.00 0.00 C ATOM 286 C ALA A 20 -7.449 -2.701 21.339 1.00 0.00 C ATOM 287 O ALA A 20 -8.320 -3.106 22.109 1.00 0.00 O ATOM 288 CB ALA A 20 -6.738 -3.204 19.001 1.00 0.00 C ATOM 0 H ALA A 20 -6.986 -0.760 18.925 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.762 -2.851 19.657 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.760 -4.268 19.237 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.981 -3.061 17.948 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.742 -2.808 19.201 1.00 0.00 H new HETATM 294 N NH2 A 21 -6.245 -2.464 21.783 1.00 0.00 N TER 297 NH2 A 21