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 -27:sc= 0.069 USER MOD Single : A 17 ASN : amide:sc= -2.43! C(o=-2.4!,f=-4.7!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.536 -7.374 -2.539 1.00 0.00 C HETATM 2 O ACE A 0 6.371 -8.203 -2.181 1.00 0.00 O HETATM 3 CH3 ACE A 0 4.181 -7.812 -3.085 1.00 0.00 C HETATM 0 H1 ACE A 0 3.388 -7.408 -2.456 1.00 0.00 H new HETATM 0 H2 ACE A 0 4.062 -7.441 -4.103 1.00 0.00 H new HETATM 0 H3 ACE A 0 4.124 -8.901 -3.087 1.00 0.00 H new ATOM 7 N LEU A 1 5.746 -6.061 -2.479 1.00 0.00 N ATOM 8 CA LEU A 1 7.003 -5.521 -1.973 1.00 0.00 C ATOM 9 C LEU A 1 7.193 -5.897 -0.507 1.00 0.00 C ATOM 10 O LEU A 1 8.291 -6.256 -0.084 1.00 0.00 O ATOM 11 CB LEU A 1 7.006 -3.996 -2.110 1.00 0.00 C ATOM 12 CG LEU A 1 7.070 -3.601 -3.592 1.00 0.00 C ATOM 13 CD1 LEU A 1 6.805 -2.097 -3.720 1.00 0.00 C ATOM 14 CD2 LEU A 1 8.453 -3.940 -4.188 1.00 0.00 C ATOM 0 H LEU A 1 5.068 -5.358 -2.772 1.00 0.00 H new ATOM 0 HA LEU A 1 7.821 -5.943 -2.557 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.108 -3.580 -1.653 1.00 0.00 H new ATOM 0 HB3 LEU A 1 7.859 -3.577 -1.576 1.00 0.00 H new ATOM 0 HG LEU A 1 6.314 -4.161 -4.142 1.00 0.00 H new ATOM 0 HD11 LEU A 1 6.849 -1.808 -4.770 1.00 0.00 H new ATOM 0 HD12 LEU A 1 5.817 -1.866 -3.321 1.00 0.00 H new ATOM 0 HD13 LEU A 1 7.560 -1.546 -3.160 1.00 0.00 H new ATOM 0 HD21 LEU A 1 8.477 -3.652 -5.239 1.00 0.00 H new ATOM 0 HD22 LEU A 1 9.226 -3.396 -3.645 1.00 0.00 H new ATOM 0 HD23 LEU A 1 8.634 -5.011 -4.101 1.00 0.00 H new ATOM 26 N GLY A 2 6.111 -5.807 0.261 1.00 0.00 N ATOM 27 CA GLY A 2 6.156 -6.134 1.683 1.00 0.00 C ATOM 28 C GLY A 2 5.059 -5.391 2.437 1.00 0.00 C ATOM 29 O GLY A 2 5.329 -4.659 3.389 1.00 0.00 O ATOM 0 H GLY A 2 5.195 -5.511 -0.076 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.035 -7.209 1.819 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.131 -5.869 2.092 1.00 0.00 H new ATOM 33 N LEU A 3 3.816 -5.579 1.998 1.00 0.00 N ATOM 34 CA LEU A 3 2.676 -4.917 2.629 1.00 0.00 C ATOM 35 C LEU A 3 3.009 -3.461 2.947 1.00 0.00 C ATOM 36 O LEU A 3 2.356 -2.831 3.779 1.00 0.00 O ATOM 37 CB LEU A 3 2.305 -5.644 3.925 1.00 0.00 C ATOM 38 CG LEU A 3 2.033 -7.127 3.642 1.00 0.00 C ATOM 39 CD1 LEU A 3 1.758 -7.846 4.966 1.00 0.00 C ATOM 40 CD2 LEU A 3 0.812 -7.271 2.716 1.00 0.00 C ATOM 0 H LEU A 3 3.573 -6.181 1.212 1.00 0.00 H new ATOM 0 HA LEU A 3 1.835 -4.946 1.936 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.114 -5.547 4.649 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.423 -5.183 4.369 1.00 0.00 H new ATOM 0 HG LEU A 3 2.902 -7.568 3.153 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.564 -8.901 4.774 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.625 -7.750 5.619 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.889 -7.399 5.449 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.626 -8.327 2.520 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.062 -6.832 3.196 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.006 -6.756 1.775 1.00 0.00 H new ATOM 52 N LEU A 4 4.030 -2.938 2.279 1.00 0.00 N ATOM 53 CA LEU A 4 4.448 -1.558 2.496 1.00 0.00 C ATOM 54 C LEU A 4 3.337 -0.588 2.106 1.00 0.00 C ATOM 55 O LEU A 4 3.072 0.384 2.814 1.00 0.00 O ATOM 56 CB LEU A 4 5.707 -1.265 1.667 1.00 0.00 C ATOM 57 CG LEU A 4 6.152 0.196 1.847 1.00 0.00 C ATOM 58 CD1 LEU A 4 6.419 0.494 3.331 1.00 0.00 C ATOM 59 CD2 LEU A 4 7.433 0.427 1.039 1.00 0.00 C ATOM 0 H LEU A 4 4.581 -3.445 1.586 1.00 0.00 H new ATOM 0 HA LEU A 4 4.667 -1.424 3.555 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.512 -1.935 1.970 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.508 -1.462 0.614 1.00 0.00 H new ATOM 0 HG LEU A 4 5.362 0.860 1.495 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.733 1.532 3.443 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.508 0.327 3.905 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.206 -0.165 3.699 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.758 1.461 1.159 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.215 -0.243 1.397 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.239 0.228 -0.015 1.00 0.00 H new ATOM 71 N SER A 5 2.696 -0.853 0.972 1.00 0.00 N ATOM 72 CA SER A 5 1.620 0.010 0.497 1.00 0.00 C ATOM 73 C SER A 5 0.476 0.054 1.505 1.00 0.00 C ATOM 74 O SER A 5 -0.051 1.123 1.813 1.00 0.00 O ATOM 75 CB SER A 5 1.097 -0.506 -0.843 1.00 0.00 C ATOM 76 OG SER A 5 2.155 -0.500 -1.793 1.00 0.00 O ATOM 0 H SER A 5 2.900 -1.651 0.370 1.00 0.00 H new ATOM 0 HA SER A 5 2.017 1.018 0.374 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.702 -1.515 -0.728 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.276 0.120 -1.192 1.00 0.00 H new ATOM 0 HG SER A 5 1.824 -0.832 -2.654 1.00 0.00 H new ATOM 82 N TYR A 6 0.099 -1.115 2.016 1.00 0.00 N ATOM 83 CA TYR A 6 -0.981 -1.194 2.992 1.00 0.00 C ATOM 84 C TYR A 6 -0.568 -0.550 4.311 1.00 0.00 C ATOM 85 O TYR A 6 -1.357 0.150 4.946 1.00 0.00 O ATOM 86 CB TYR A 6 -1.361 -2.657 3.234 1.00 0.00 C ATOM 87 CG TYR A 6 -2.069 -3.206 2.020 1.00 0.00 C ATOM 88 CD1 TYR A 6 -1.327 -3.663 0.924 1.00 0.00 C ATOM 89 CD2 TYR A 6 -3.466 -3.258 1.987 1.00 0.00 C ATOM 90 CE1 TYR A 6 -1.983 -4.175 -0.203 1.00 0.00 C ATOM 91 CE2 TYR A 6 -4.124 -3.771 0.863 1.00 0.00 C ATOM 92 CZ TYR A 6 -3.382 -4.228 -0.233 1.00 0.00 C ATOM 93 OH TYR A 6 -4.031 -4.733 -1.340 1.00 0.00 O ATOM 0 H TYR A 6 0.521 -2.011 1.773 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.840 -0.655 2.594 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.467 -3.245 3.443 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.006 -2.735 4.109 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.248 -3.621 0.947 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.039 -2.902 2.831 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.410 -4.528 -1.048 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.203 -3.814 0.841 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.000 -4.698 -1.195 1.00 0.00 H new ATOM 103 N GLY A 7 0.673 -0.801 4.724 1.00 0.00 N ATOM 104 CA GLY A 7 1.188 -0.249 5.978 1.00 0.00 C ATOM 105 C GLY A 7 1.945 1.052 5.740 1.00 0.00 C ATOM 106 O GLY A 7 2.827 1.418 6.519 1.00 0.00 O ATOM 0 H GLY A 7 1.339 -1.380 4.212 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.362 -0.071 6.666 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.848 -0.975 6.453 1.00 0.00 H new ATOM 110 N ALA A 8 1.597 1.749 4.666 1.00 0.00 N ATOM 111 CA ALA A 8 2.253 3.010 4.346 1.00 0.00 C ATOM 112 C ALA A 8 2.048 4.013 5.475 1.00 0.00 C ATOM 113 O ALA A 8 2.930 4.816 5.778 1.00 0.00 O ATOM 114 CB ALA A 8 1.681 3.581 3.046 1.00 0.00 C ATOM 0 H ALA A 8 0.871 1.466 4.007 1.00 0.00 H new ATOM 0 HA ALA A 8 3.320 2.826 4.222 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.176 4.524 2.814 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.847 2.874 2.234 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.611 3.753 3.164 1.00 0.00 H new ATOM 120 N GLY A 9 0.875 3.958 6.094 1.00 0.00 N ATOM 121 CA GLY A 9 0.558 4.870 7.192 1.00 0.00 C ATOM 122 C GLY A 9 -0.809 4.582 7.813 1.00 0.00 C ATOM 123 O GLY A 9 -1.108 5.053 8.910 1.00 0.00 O ATOM 0 H GLY A 9 0.132 3.299 5.859 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.327 4.790 7.960 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.579 5.896 6.826 1.00 0.00 H new ATOM 127 N VAL A 10 -1.639 3.823 7.107 1.00 0.00 N ATOM 128 CA VAL A 10 -2.974 3.503 7.599 1.00 0.00 C ATOM 129 C VAL A 10 -2.902 2.750 8.924 1.00 0.00 C ATOM 130 O VAL A 10 -3.642 3.056 9.856 1.00 0.00 O ATOM 131 CB VAL A 10 -3.707 2.638 6.573 1.00 0.00 C ATOM 132 CG1 VAL A 10 -5.197 2.592 6.912 1.00 0.00 C ATOM 133 CG2 VAL A 10 -3.512 3.226 5.174 1.00 0.00 C ATOM 0 H VAL A 10 -1.413 3.420 6.198 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.512 4.438 7.755 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.302 1.626 6.597 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.718 1.975 6.180 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.331 2.166 7.906 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.606 3.602 6.892 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.035 2.609 4.444 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.913 4.239 5.146 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.449 3.250 4.934 1.00 0.00 H new ATOM 143 N ALA A 11 -2.014 1.764 8.992 1.00 0.00 N ATOM 144 CA ALA A 11 -1.855 0.960 10.202 1.00 0.00 C ATOM 145 C ALA A 11 -1.560 1.841 11.414 1.00 0.00 C ATOM 146 O ALA A 11 -1.585 1.378 12.554 1.00 0.00 O ATOM 147 CB ALA A 11 -0.711 -0.036 10.014 1.00 0.00 C ATOM 0 H ALA A 11 -1.394 1.501 8.226 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.789 0.427 10.378 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.596 -0.633 10.919 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.934 -0.692 9.172 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.214 0.506 9.817 1.00 0.00 H new ATOM 153 N SER A 12 -1.267 3.108 11.160 1.00 0.00 N ATOM 154 CA SER A 12 -0.951 4.043 12.235 1.00 0.00 C ATOM 155 C SER A 12 -2.157 4.332 13.138 1.00 0.00 C ATOM 156 O SER A 12 -1.986 4.858 14.238 1.00 0.00 O ATOM 157 CB SER A 12 -0.440 5.355 11.643 1.00 0.00 C ATOM 158 OG SER A 12 0.219 6.104 12.657 1.00 0.00 O ATOM 0 H SER A 12 -1.241 3.513 10.224 1.00 0.00 H new ATOM 0 HA SER A 12 -0.183 3.575 12.851 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.246 5.153 10.820 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.270 5.930 11.232 1.00 0.00 H new ATOM 0 HG SER A 12 -0.152 5.867 13.532 1.00 0.00 H new ATOM 164 N LEU A 13 -3.376 4.028 12.670 1.00 0.00 N ATOM 165 CA LEU A 13 -4.589 4.310 13.464 1.00 0.00 C ATOM 166 C LEU A 13 -5.186 3.034 14.091 1.00 0.00 C ATOM 167 O LEU A 13 -5.446 3.007 15.295 1.00 0.00 O ATOM 168 CB LEU A 13 -5.644 5.025 12.568 1.00 0.00 C ATOM 169 CG LEU A 13 -5.931 6.451 13.073 1.00 0.00 C ATOM 170 CD1 LEU A 13 -6.666 7.236 11.982 1.00 0.00 C ATOM 171 CD2 LEU A 13 -6.811 6.385 14.326 1.00 0.00 C ATOM 0 H LEU A 13 -3.551 3.595 11.763 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.305 4.964 14.289 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.283 5.066 11.540 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.568 4.447 12.559 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.990 6.946 13.314 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.871 8.246 12.336 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.045 7.284 11.087 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.606 6.737 11.745 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.013 7.395 14.682 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.752 5.890 14.084 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.295 5.823 15.104 1.00 0.00 H new ATOM 183 N PRO A 14 -5.430 1.998 13.323 1.00 0.00 N ATOM 184 CA PRO A 14 -6.035 0.738 13.858 1.00 0.00 C ATOM 185 C PRO A 14 -5.262 0.178 15.053 1.00 0.00 C ATOM 186 O PRO A 14 -5.860 -0.238 16.043 1.00 0.00 O ATOM 187 CB PRO A 14 -5.992 -0.230 12.662 1.00 0.00 C ATOM 188 CG PRO A 14 -5.945 0.651 11.455 1.00 0.00 C ATOM 189 CD PRO A 14 -5.167 1.896 11.875 1.00 0.00 C ATOM 0 HA PRO A 14 -7.043 0.903 14.238 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.118 -0.880 12.711 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.869 -0.876 12.645 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.455 0.147 10.622 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.950 0.912 11.123 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.102 1.792 11.667 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.511 2.782 11.342 1.00 0.00 H new ATOM 197 N LEU A 15 -3.937 0.167 14.953 1.00 0.00 N ATOM 198 CA LEU A 15 -3.113 -0.350 16.040 1.00 0.00 C ATOM 199 C LEU A 15 -3.305 0.498 17.290 1.00 0.00 C ATOM 200 O LEU A 15 -3.434 -0.026 18.396 1.00 0.00 O ATOM 201 CB LEU A 15 -1.634 -0.341 15.632 1.00 0.00 C ATOM 202 CG LEU A 15 -1.378 -1.390 14.537 1.00 0.00 C ATOM 203 CD1 LEU A 15 -0.002 -1.134 13.914 1.00 0.00 C ATOM 204 CD2 LEU A 15 -1.410 -2.813 15.126 1.00 0.00 C ATOM 0 H LEU A 15 -3.417 0.505 14.143 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.418 -1.375 16.252 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.355 0.649 15.270 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.009 -0.551 16.500 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.159 -1.308 13.781 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.188 -1.873 13.136 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.020 -0.135 13.478 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.766 -1.211 14.684 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.227 -3.539 14.334 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.639 -2.908 15.891 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.387 -3.001 15.571 1.00 0.00 H new ATOM 216 N LEU A 16 -3.339 1.811 17.104 1.00 0.00 N ATOM 217 CA LEU A 16 -3.530 2.729 18.218 1.00 0.00 C ATOM 218 C LEU A 16 -4.909 2.519 18.838 1.00 0.00 C ATOM 219 O LEU A 16 -5.071 2.574 20.057 1.00 0.00 O ATOM 220 CB LEU A 16 -3.386 4.181 17.733 1.00 0.00 C ATOM 221 CG LEU A 16 -1.898 4.568 17.597 1.00 0.00 C ATOM 222 CD1 LEU A 16 -1.253 4.766 18.981 1.00 0.00 C ATOM 223 CD2 LEU A 16 -1.144 3.475 16.825 1.00 0.00 C ATOM 0 H LEU A 16 -3.237 2.263 16.195 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.770 2.531 18.974 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.887 4.300 16.772 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.879 4.854 18.434 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.837 5.509 17.050 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.205 5.038 18.858 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.774 5.561 19.515 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.323 3.840 19.551 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.094 3.754 16.732 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.222 2.530 17.362 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.579 3.365 15.832 1.00 0.00 H new ATOM 235 N ASN A 17 -5.901 2.284 17.983 1.00 0.00 N ATOM 236 CA ASN A 17 -7.268 2.073 18.442 1.00 0.00 C ATOM 237 C ASN A 17 -7.359 0.838 19.336 1.00 0.00 C ATOM 238 O ASN A 17 -8.072 0.842 20.339 1.00 0.00 O ATOM 239 CB ASN A 17 -8.198 1.908 17.237 1.00 0.00 C ATOM 240 CG ASN A 17 -9.632 1.656 17.701 1.00 0.00 C ATOM 241 OD1 ASN A 17 -9.865 1.347 18.869 1.00 0.00 O ATOM 242 ND2 ASN A 17 -10.612 1.775 16.849 1.00 0.00 N ATOM 0 H ASN A 17 -5.783 2.235 16.971 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.573 2.942 19.024 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.162 2.803 16.617 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.858 1.078 16.618 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.573 1.612 17.151 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.418 2.031 15.881 1.00 0.00 H new ATOM 249 N VAL A 18 -6.643 -0.221 18.969 1.00 0.00 N ATOM 250 CA VAL A 18 -6.672 -1.448 19.760 1.00 0.00 C ATOM 251 C VAL A 18 -6.153 -1.170 21.169 1.00 0.00 C ATOM 252 O VAL A 18 -6.770 -1.566 22.156 1.00 0.00 O ATOM 253 CB VAL A 18 -5.813 -2.528 19.095 1.00 0.00 C ATOM 254 CG1 VAL A 18 -5.720 -3.752 20.011 1.00 0.00 C ATOM 255 CG2 VAL A 18 -6.447 -2.938 17.762 1.00 0.00 C ATOM 0 H VAL A 18 -6.045 -0.256 18.143 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.701 -1.803 19.819 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.813 -2.132 18.918 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.108 -4.518 19.534 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.266 -3.463 20.959 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.719 -4.147 20.193 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.835 -3.706 17.289 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.448 -3.330 17.941 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.509 -2.070 17.106 1.00 0.00 H new ATOM 265 N ILE A 19 -5.026 -0.473 21.249 1.00 0.00 N ATOM 266 CA ILE A 19 -4.444 -0.129 22.541 1.00 0.00 C ATOM 267 C ILE A 19 -5.360 0.835 23.286 1.00 0.00 C ATOM 268 O ILE A 19 -5.586 0.690 24.488 1.00 0.00 O ATOM 269 CB ILE A 19 -3.068 0.515 22.349 1.00 0.00 C ATOM 270 CG1 ILE A 19 -2.161 -0.413 21.524 1.00 0.00 C ATOM 271 CG2 ILE A 19 -2.430 0.787 23.714 1.00 0.00 C ATOM 272 CD1 ILE A 19 -2.068 -1.804 22.171 1.00 0.00 C ATOM 0 H ILE A 19 -4.500 -0.137 20.442 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.331 -1.042 23.125 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.188 1.457 21.814 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.552 -0.504 20.511 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.165 0.023 21.443 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.451 1.245 23.573 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.068 1.461 24.286 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -2.317 -0.152 24.256 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.421 -2.443 21.569 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.654 -1.711 23.175 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.063 -2.246 22.228 1.00 0.00 H new ATOM 284 N ALA A 20 -5.884 1.819 22.563 1.00 0.00 N ATOM 285 CA ALA A 20 -6.776 2.804 23.164 1.00 0.00 C ATOM 286 C ALA A 20 -8.018 2.125 23.730 1.00 0.00 C ATOM 287 O ALA A 20 -8.359 2.316 24.898 1.00 0.00 O ATOM 288 CB ALA A 20 -7.189 3.840 22.118 1.00 0.00 C ATOM 0 H ALA A 20 -5.708 1.955 21.568 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.246 3.301 23.976 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.855 4.572 22.574 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.302 4.345 21.736 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.705 3.342 21.297 1.00 0.00 H new HETATM 294 N NH2 A 21 -8.721 1.335 22.965 1.00 0.00 N TER 297 NH2 A 21