USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=4 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 :FLIP amide:sc= -0.118 F(o=-0.95,f=-0.12) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 3.267 -7.105 -1.908 1.00 0.00 C HETATM 2 O ACE A 0 3.466 -7.334 -3.102 1.00 0.00 O HETATM 3 CH3 ACE A 0 4.301 -7.485 -0.857 1.00 0.00 C HETATM 0 H1 ACE A 0 4.627 -6.590 -0.327 1.00 0.00 H new HETATM 0 H2 ACE A 0 3.859 -8.186 -0.149 1.00 0.00 H new HETATM 0 H3 ACE A 0 5.158 -7.952 -1.342 1.00 0.00 H new ATOM 7 N LEU A 1 2.163 -6.521 -1.456 1.00 0.00 N ATOM 8 CA LEU A 1 1.095 -6.109 -2.361 1.00 0.00 C ATOM 9 C LEU A 1 1.361 -4.709 -2.899 1.00 0.00 C ATOM 10 O LEU A 1 0.613 -4.203 -3.737 1.00 0.00 O ATOM 11 CB LEU A 1 -0.243 -6.124 -1.616 1.00 0.00 C ATOM 12 CG LEU A 1 -0.618 -7.563 -1.227 1.00 0.00 C ATOM 13 CD1 LEU A 1 -1.797 -7.532 -0.247 1.00 0.00 C ATOM 14 CD2 LEU A 1 -1.015 -8.376 -2.474 1.00 0.00 C ATOM 0 H LEU A 1 1.984 -6.322 -0.472 1.00 0.00 H new ATOM 0 HA LEU A 1 1.058 -6.806 -3.198 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -0.177 -5.503 -0.722 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -1.023 -5.695 -2.245 1.00 0.00 H new ATOM 0 HG LEU A 1 0.246 -8.036 -0.760 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -2.066 -8.551 0.031 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -1.513 -6.975 0.646 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -2.651 -7.048 -0.721 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -1.277 -9.392 -2.178 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -1.872 -7.906 -2.957 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -0.177 -8.406 -3.171 1.00 0.00 H new ATOM 26 N GLY A 2 2.433 -4.083 -2.412 1.00 0.00 N ATOM 27 CA GLY A 2 2.799 -2.732 -2.846 1.00 0.00 C ATOM 28 C GLY A 2 2.413 -1.705 -1.790 1.00 0.00 C ATOM 29 O GLY A 2 2.994 -0.622 -1.718 1.00 0.00 O ATOM 0 H GLY A 2 3.062 -4.488 -1.719 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.872 -2.683 -3.033 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.300 -2.499 -3.787 1.00 0.00 H new ATOM 33 N LEU A 3 1.432 -2.059 -0.965 1.00 0.00 N ATOM 34 CA LEU A 3 0.967 -1.169 0.096 1.00 0.00 C ATOM 35 C LEU A 3 1.732 -1.436 1.388 1.00 0.00 C ATOM 36 O LEU A 3 1.537 -0.746 2.388 1.00 0.00 O ATOM 37 CB LEU A 3 -0.530 -1.386 0.341 1.00 0.00 C ATOM 38 CG LEU A 3 -1.333 -0.963 -0.899 1.00 0.00 C ATOM 39 CD1 LEU A 3 -2.794 -1.383 -0.713 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.251 0.563 -1.102 1.00 0.00 C ATOM 0 H LEU A 3 0.944 -2.954 -1.010 1.00 0.00 H new ATOM 0 HA LEU A 3 1.142 -0.139 -0.216 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.721 -2.435 0.568 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.852 -0.809 1.207 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.915 -1.450 -1.780 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.372 -1.087 -1.588 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.849 -2.465 -0.591 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.202 -0.897 0.173 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.825 0.844 -1.985 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.659 1.069 -0.227 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.210 0.857 -1.238 1.00 0.00 H new ATOM 52 N LEU A 4 2.605 -2.441 1.363 1.00 0.00 N ATOM 53 CA LEU A 4 3.388 -2.776 2.546 1.00 0.00 C ATOM 54 C LEU A 4 4.287 -1.606 2.929 1.00 0.00 C ATOM 55 O LEU A 4 4.374 -1.235 4.098 1.00 0.00 O ATOM 56 CB LEU A 4 4.239 -4.026 2.272 1.00 0.00 C ATOM 57 CG LEU A 4 5.130 -4.353 3.481 1.00 0.00 C ATOM 58 CD1 LEU A 4 4.274 -4.523 4.746 1.00 0.00 C ATOM 59 CD2 LEU A 4 5.889 -5.654 3.197 1.00 0.00 C ATOM 0 H LEU A 4 2.785 -3.029 0.549 1.00 0.00 H new ATOM 0 HA LEU A 4 2.709 -2.982 3.373 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.589 -4.873 2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.859 -3.864 1.390 1.00 0.00 H new ATOM 0 HG LEU A 4 5.832 -3.536 3.644 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.919 -4.754 5.594 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.731 -3.599 4.945 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.564 -5.337 4.598 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.525 -5.897 4.048 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.177 -6.463 3.034 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.506 -5.529 2.307 1.00 0.00 H new ATOM 71 N SER A 5 4.940 -1.019 1.931 1.00 0.00 N ATOM 72 CA SER A 5 5.818 0.118 2.172 1.00 0.00 C ATOM 73 C SER A 5 4.994 1.361 2.472 1.00 0.00 C ATOM 74 O SER A 5 5.409 2.228 3.241 1.00 0.00 O ATOM 75 CB SER A 5 6.708 0.369 0.952 1.00 0.00 C ATOM 76 OG SER A 5 7.581 1.455 1.226 1.00 0.00 O ATOM 0 H SER A 5 4.878 -1.310 0.955 1.00 0.00 H new ATOM 0 HA SER A 5 6.450 -0.107 3.031 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.284 -0.526 0.717 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.094 0.591 0.079 1.00 0.00 H new ATOM 0 HG SER A 5 8.154 1.618 0.448 1.00 0.00 H new ATOM 82 N TYR A 6 3.820 1.438 1.855 1.00 0.00 N ATOM 83 CA TYR A 6 2.929 2.575 2.050 1.00 0.00 C ATOM 84 C TYR A 6 2.579 2.744 3.527 1.00 0.00 C ATOM 85 O TYR A 6 1.835 3.652 3.898 1.00 0.00 O ATOM 86 CB TYR A 6 1.652 2.369 1.234 1.00 0.00 C ATOM 87 CG TYR A 6 0.729 3.550 1.422 1.00 0.00 C ATOM 88 CD1 TYR A 6 1.068 4.793 0.875 1.00 0.00 C ATOM 89 CD2 TYR A 6 -0.469 3.402 2.134 1.00 0.00 C ATOM 90 CE1 TYR A 6 0.212 5.888 1.042 1.00 0.00 C ATOM 91 CE2 TYR A 6 -1.323 4.499 2.303 1.00 0.00 C ATOM 92 CZ TYR A 6 -0.981 5.742 1.757 1.00 0.00 C ATOM 93 OH TYR A 6 -1.824 6.822 1.924 1.00 0.00 O ATOM 0 H TYR A 6 3.464 0.727 1.216 1.00 0.00 H new ATOM 0 HA TYR A 6 3.438 3.478 1.713 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.899 2.253 0.179 1.00 0.00 H new ATOM 0 HB3 TYR A 6 1.153 1.452 1.548 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.990 4.907 0.324 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.734 2.442 2.552 1.00 0.00 H new ATOM 0 HE1 TYR A 6 0.473 6.846 0.618 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.245 4.386 2.854 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.608 6.548 2.444 1.00 0.00 H new ATOM 103 N GLY A 7 3.122 1.866 4.368 1.00 0.00 N ATOM 104 CA GLY A 7 2.857 1.934 5.799 1.00 0.00 C ATOM 105 C GLY A 7 1.506 1.320 6.131 1.00 0.00 C ATOM 106 O GLY A 7 0.848 1.726 7.089 1.00 0.00 O ATOM 0 H GLY A 7 3.742 1.107 4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.643 1.410 6.344 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.879 2.973 6.128 1.00 0.00 H new ATOM 110 N ALA A 8 1.094 0.341 5.330 1.00 0.00 N ATOM 111 CA ALA A 8 -0.189 -0.324 5.545 1.00 0.00 C ATOM 112 C ALA A 8 -0.022 -1.527 6.467 1.00 0.00 C ATOM 113 O ALA A 8 -0.448 -2.636 6.142 1.00 0.00 O ATOM 114 CB ALA A 8 -0.773 -0.787 4.208 1.00 0.00 C ATOM 0 H ALA A 8 1.625 -0.008 4.532 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.869 0.389 6.011 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.729 -1.281 4.380 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.922 0.075 3.558 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.084 -1.485 3.732 1.00 0.00 H new ATOM 120 N GLY A 9 0.596 -1.300 7.621 1.00 0.00 N ATOM 121 CA GLY A 9 0.811 -2.375 8.582 1.00 0.00 C ATOM 122 C GLY A 9 1.869 -1.985 9.607 1.00 0.00 C ATOM 123 O GLY A 9 2.705 -2.801 9.993 1.00 0.00 O ATOM 0 H GLY A 9 0.954 -0.390 7.912 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.125 -2.607 9.090 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.122 -3.279 8.059 1.00 0.00 H new ATOM 127 N VAL A 10 1.826 -0.728 10.045 1.00 0.00 N ATOM 128 CA VAL A 10 2.784 -0.229 11.031 1.00 0.00 C ATOM 129 C VAL A 10 2.121 0.790 11.957 1.00 0.00 C ATOM 130 O VAL A 10 2.215 0.683 13.180 1.00 0.00 O ATOM 131 CB VAL A 10 3.991 0.412 10.323 1.00 0.00 C ATOM 132 CG1 VAL A 10 4.936 -0.682 9.819 1.00 0.00 C ATOM 133 CG2 VAL A 10 3.524 1.253 9.129 1.00 0.00 C ATOM 0 H VAL A 10 1.141 -0.039 9.735 1.00 0.00 H new ATOM 0 HA VAL A 10 3.130 -1.071 11.630 1.00 0.00 H new ATOM 0 HB VAL A 10 4.510 1.053 11.036 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.789 -0.224 9.318 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.287 -1.277 10.662 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.406 -1.325 9.117 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.389 1.700 8.638 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.994 0.616 8.421 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.857 2.041 9.478 1.00 0.00 H new ATOM 143 N ALA A 11 1.446 1.775 11.367 1.00 0.00 N ATOM 144 CA ALA A 11 0.764 2.811 12.142 1.00 0.00 C ATOM 145 C ALA A 11 -0.717 2.478 12.278 1.00 0.00 C ATOM 146 O ALA A 11 -1.446 3.132 13.022 1.00 0.00 O ATOM 147 CB ALA A 11 0.915 4.161 11.441 1.00 0.00 C ATOM 0 H ALA A 11 1.357 1.878 10.356 1.00 0.00 H new ATOM 0 HA ALA A 11 1.213 2.859 13.134 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.406 4.931 12.021 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.973 4.411 11.356 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.474 4.105 10.446 1.00 0.00 H new ATOM 153 N SER A 12 -1.153 1.460 11.544 1.00 0.00 N ATOM 154 CA SER A 12 -2.554 1.048 11.573 1.00 0.00 C ATOM 155 C SER A 12 -2.832 0.144 12.772 1.00 0.00 C ATOM 156 O SER A 12 -3.981 -0.209 13.036 1.00 0.00 O ATOM 157 CB SER A 12 -2.899 0.311 10.274 1.00 0.00 C ATOM 158 OG SER A 12 -3.156 1.266 9.250 1.00 0.00 O ATOM 0 H SER A 12 -0.561 0.907 10.924 1.00 0.00 H new ATOM 0 HA SER A 12 -3.176 1.938 11.666 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.076 -0.341 9.982 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.772 -0.325 10.423 1.00 0.00 H new ATOM 0 HG SER A 12 -3.376 0.800 8.416 1.00 0.00 H new ATOM 164 N LEU A 13 -1.777 -0.239 13.485 1.00 0.00 N ATOM 165 CA LEU A 13 -1.923 -1.119 14.649 1.00 0.00 C ATOM 166 C LEU A 13 -2.023 -0.309 15.953 1.00 0.00 C ATOM 167 O LEU A 13 -3.059 -0.332 16.618 1.00 0.00 O ATOM 168 CB LEU A 13 -0.731 -2.106 14.708 1.00 0.00 C ATOM 169 CG LEU A 13 -1.113 -3.452 14.076 1.00 0.00 C ATOM 170 CD1 LEU A 13 -1.411 -3.254 12.588 1.00 0.00 C ATOM 171 CD2 LEU A 13 0.050 -4.435 14.231 1.00 0.00 C ATOM 0 H LEU A 13 -0.817 0.041 13.283 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.850 -1.683 14.543 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.126 -1.682 14.184 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.428 -2.257 15.744 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.998 -3.847 14.575 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.682 -4.210 12.141 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.237 -2.552 12.473 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.526 -2.858 12.089 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.220 -5.391 13.783 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.933 -4.036 13.731 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.266 -4.579 15.290 1.00 0.00 H new ATOM 183 N PRO A 14 -0.977 0.379 16.350 1.00 0.00 N ATOM 184 CA PRO A 14 -0.975 1.173 17.620 1.00 0.00 C ATOM 185 C PRO A 14 -2.072 2.242 17.662 1.00 0.00 C ATOM 186 O PRO A 14 -2.725 2.422 18.689 1.00 0.00 O ATOM 187 CB PRO A 14 0.435 1.801 17.661 1.00 0.00 C ATOM 188 CG PRO A 14 0.921 1.750 16.249 1.00 0.00 C ATOM 189 CD PRO A 14 0.311 0.489 15.648 1.00 0.00 C ATOM 0 HA PRO A 14 -1.189 0.547 18.486 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.400 2.826 18.030 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.096 1.245 18.326 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.611 2.637 15.696 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.010 1.715 16.211 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.177 0.579 14.570 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.940 -0.385 15.819 1.00 0.00 H new ATOM 197 N LEU A 15 -2.271 2.949 16.552 1.00 0.00 N ATOM 198 CA LEU A 15 -3.292 3.995 16.511 1.00 0.00 C ATOM 199 C LEU A 15 -4.676 3.389 16.721 1.00 0.00 C ATOM 200 O LEU A 15 -5.498 3.934 17.457 1.00 0.00 O ATOM 201 CB LEU A 15 -3.249 4.737 15.170 1.00 0.00 C ATOM 202 CG LEU A 15 -1.946 5.548 15.051 1.00 0.00 C ATOM 203 CD1 LEU A 15 -1.857 6.148 13.641 1.00 0.00 C ATOM 204 CD2 LEU A 15 -1.916 6.683 16.095 1.00 0.00 C ATOM 0 H LEU A 15 -1.750 2.822 15.684 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.087 4.705 17.312 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.318 4.023 14.349 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.109 5.402 15.087 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.099 4.887 15.232 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.936 6.724 13.548 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.859 5.346 12.903 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.713 6.801 13.469 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.987 7.245 15.995 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.763 7.350 15.932 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.977 6.258 17.097 1.00 0.00 H new ATOM 216 N LEU A 16 -4.920 2.256 16.079 1.00 0.00 N ATOM 217 CA LEU A 16 -6.200 1.573 16.211 1.00 0.00 C ATOM 218 C LEU A 16 -6.393 1.109 17.653 1.00 0.00 C ATOM 219 O LEU A 16 -7.493 1.184 18.200 1.00 0.00 O ATOM 220 CB LEU A 16 -6.252 0.369 15.253 1.00 0.00 C ATOM 221 CG LEU A 16 -6.637 0.818 13.827 1.00 0.00 C ATOM 222 CD1 LEU A 16 -8.132 1.181 13.750 1.00 0.00 C ATOM 223 CD2 LEU A 16 -5.791 2.031 13.411 1.00 0.00 C ATOM 0 H LEU A 16 -4.252 1.791 15.464 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.003 2.263 15.952 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.282 -0.128 15.233 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.976 -0.360 15.617 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.445 -0.011 13.146 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.379 1.494 12.736 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.732 0.311 14.017 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.345 1.995 14.443 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.070 2.341 12.404 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.967 2.853 14.105 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.735 1.761 13.429 1.00 0.00 H new ATOM 235 N ASN A 17 -5.311 0.629 18.258 1.00 0.00 N ATOM 236 CA ASN A 17 -5.362 0.148 19.634 1.00 0.00 C ATOM 237 C ASN A 17 -5.766 1.278 20.583 1.00 0.00 C ATOM 238 O ASN A 17 -6.554 1.071 21.505 1.00 0.00 O ATOM 239 CB ASN A 17 -3.992 -0.407 20.042 1.00 0.00 C ATOM 240 CG ASN A 17 -3.782 -1.790 19.432 1.00 0.00 C ATOM 241 OD1 ASN A 17 -4.774 -2.638 19.398 1.00 0.00 O flip ATOM 242 ND2 ASN A 17 -2.682 -2.107 18.979 1.00 0.00 N flip ATOM 0 H ASN A 17 -4.392 0.563 17.820 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.107 -0.645 19.698 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.204 0.269 19.710 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.924 -0.466 21.128 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.908 -1.443 19.007 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.544 -3.034 18.576 1.00 0.00 H new ATOM 249 N VAL A 18 -5.230 2.471 20.347 1.00 0.00 N ATOM 250 CA VAL A 18 -5.557 3.615 21.193 1.00 0.00 C ATOM 251 C VAL A 18 -7.049 3.915 21.102 1.00 0.00 C ATOM 252 O VAL A 18 -7.715 4.124 22.116 1.00 0.00 O ATOM 253 CB VAL A 18 -4.758 4.846 20.754 1.00 0.00 C ATOM 254 CG1 VAL A 18 -5.226 6.076 21.540 1.00 0.00 C ATOM 255 CG2 VAL A 18 -3.267 4.609 21.018 1.00 0.00 C ATOM 0 H VAL A 18 -4.577 2.671 19.589 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.298 3.374 22.224 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.918 5.017 19.689 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.655 6.949 21.224 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.285 6.248 21.350 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.071 5.907 22.606 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.698 5.485 20.706 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.109 4.435 22.082 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.931 3.739 20.454 1.00 0.00 H new ATOM 265 N ILE A 19 -7.571 3.924 19.882 1.00 0.00 N ATOM 266 CA ILE A 19 -8.988 4.185 19.676 1.00 0.00 C ATOM 267 C ILE A 19 -9.811 3.083 20.330 1.00 0.00 C ATOM 268 O ILE A 19 -10.816 3.347 20.990 1.00 0.00 O ATOM 269 CB ILE A 19 -9.300 4.250 18.177 1.00 0.00 C ATOM 270 CG1 ILE A 19 -8.617 5.481 17.575 1.00 0.00 C ATOM 271 CG2 ILE A 19 -10.816 4.354 17.964 1.00 0.00 C ATOM 272 CD1 ILE A 19 -8.729 5.442 16.050 1.00 0.00 C ATOM 0 H ILE A 19 -7.039 3.755 19.028 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.244 5.143 20.129 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.931 3.347 17.691 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -9.080 6.390 17.960 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.568 5.508 17.871 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -11.031 4.400 16.896 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.305 3.481 18.395 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -11.190 5.256 18.449 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.241 6.320 15.627 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.245 4.541 15.673 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -9.780 5.437 15.762 1.00 0.00 H new ATOM 284 N ALA A 20 -9.370 1.844 20.140 1.00 0.00 N ATOM 285 CA ALA A 20 -10.064 0.699 20.712 1.00 0.00 C ATOM 286 C ALA A 20 -10.225 0.869 22.220 1.00 0.00 C ATOM 287 O ALA A 20 -11.123 0.279 22.823 1.00 0.00 O ATOM 288 CB ALA A 20 -9.278 -0.581 20.423 1.00 0.00 C ATOM 0 H ALA A 20 -8.539 1.609 19.597 1.00 0.00 H new ATOM 0 HA ALA A 20 -11.053 0.631 20.258 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.802 -1.435 20.853 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.187 -0.717 19.345 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.284 -0.505 20.864 1.00 0.00 H new HETATM 294 N NH2 A 21 -9.405 1.649 22.868 1.00 0.00 N TER 297 NH2 A 21