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= -2.19 K(o=-2.2,f=-3.5!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 4.478 -5.200 -3.229 1.00 0.00 C HETATM 2 O ACE A 0 3.954 -4.978 -4.321 1.00 0.00 O HETATM 3 CH3 ACE A 0 5.903 -4.742 -2.938 1.00 0.00 C HETATM 0 H1 ACE A 0 5.899 -4.058 -2.089 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.523 -5.608 -2.704 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.307 -4.233 -3.813 1.00 0.00 H new ATOM 7 N LEU A 1 3.856 -5.841 -2.244 1.00 0.00 N ATOM 8 CA LEU A 1 2.490 -6.327 -2.407 1.00 0.00 C ATOM 9 C LEU A 1 1.533 -5.161 -2.631 1.00 0.00 C ATOM 10 O LEU A 1 0.635 -5.234 -3.469 1.00 0.00 O ATOM 11 CB LEU A 1 2.061 -7.106 -1.160 1.00 0.00 C ATOM 12 CG LEU A 1 2.848 -8.423 -1.058 1.00 0.00 C ATOM 13 CD1 LEU A 1 2.621 -9.033 0.329 1.00 0.00 C ATOM 14 CD2 LEU A 1 2.385 -9.419 -2.142 1.00 0.00 C ATOM 0 H LEU A 1 4.271 -6.035 -1.333 1.00 0.00 H new ATOM 0 HA LEU A 1 2.458 -6.984 -3.276 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.232 -6.502 -0.269 1.00 0.00 H new ATOM 0 HB3 LEU A 1 0.992 -7.315 -1.203 1.00 0.00 H new ATOM 0 HG LEU A 1 3.908 -8.217 -1.209 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.176 -9.968 0.411 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.968 -8.338 1.093 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.558 -9.228 0.471 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.954 -10.344 -2.053 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.324 -9.631 -2.012 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.550 -8.986 -3.128 1.00 0.00 H new ATOM 26 N GLY A 2 1.731 -4.083 -1.872 1.00 0.00 N ATOM 27 CA GLY A 2 0.882 -2.896 -1.988 1.00 0.00 C ATOM 28 C GLY A 2 0.585 -2.309 -0.616 1.00 0.00 C ATOM 29 O GLY A 2 0.071 -1.197 -0.499 1.00 0.00 O ATOM 0 H GLY A 2 2.469 -4.007 -1.172 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.376 -2.149 -2.609 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.051 -3.158 -2.486 1.00 0.00 H new ATOM 33 N LEU A 3 0.913 -3.072 0.420 1.00 0.00 N ATOM 34 CA LEU A 3 0.682 -2.633 1.795 1.00 0.00 C ATOM 35 C LEU A 3 1.862 -1.806 2.294 1.00 0.00 C ATOM 36 O LEU A 3 1.831 -1.264 3.398 1.00 0.00 O ATOM 37 CB LEU A 3 0.495 -3.849 2.704 1.00 0.00 C ATOM 38 CG LEU A 3 -0.705 -4.682 2.231 1.00 0.00 C ATOM 39 CD1 LEU A 3 -0.799 -5.951 3.086 1.00 0.00 C ATOM 40 CD2 LEU A 3 -2.006 -3.870 2.368 1.00 0.00 C ATOM 0 H LEU A 3 1.339 -3.995 0.337 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.218 -2.018 1.816 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.397 -4.460 2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.339 -3.523 3.732 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.568 -4.948 1.183 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.649 -6.549 2.757 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.117 -6.532 2.977 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.932 -5.676 4.132 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.849 -4.473 2.029 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.154 -3.594 3.412 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.938 -2.968 1.760 1.00 0.00 H new ATOM 52 N LEU A 4 2.902 -1.714 1.472 1.00 0.00 N ATOM 53 CA LEU A 4 4.090 -0.951 1.839 1.00 0.00 C ATOM 54 C LEU A 4 3.741 0.522 2.036 1.00 0.00 C ATOM 55 O LEU A 4 4.201 1.156 2.984 1.00 0.00 O ATOM 56 CB LEU A 4 5.154 -1.097 0.742 1.00 0.00 C ATOM 57 CG LEU A 4 6.390 -0.241 1.064 1.00 0.00 C ATOM 58 CD1 LEU A 4 6.954 -0.614 2.442 1.00 0.00 C ATOM 59 CD2 LEU A 4 7.454 -0.487 -0.010 1.00 0.00 C ATOM 0 H LEU A 4 2.947 -2.155 0.553 1.00 0.00 H new ATOM 0 HA LEU A 4 4.483 -1.340 2.778 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.445 -2.143 0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.737 -0.795 -0.218 1.00 0.00 H new ATOM 0 HG LEU A 4 6.107 0.812 1.078 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.829 0.000 2.656 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.195 -0.442 3.205 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.240 -1.666 2.446 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.336 0.115 0.207 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.727 -1.542 -0.017 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.057 -0.209 -0.986 1.00 0.00 H new ATOM 71 N SER A 5 2.926 1.057 1.134 1.00 0.00 N ATOM 72 CA SER A 5 2.523 2.457 1.219 1.00 0.00 C ATOM 73 C SER A 5 1.758 2.720 2.513 1.00 0.00 C ATOM 74 O SER A 5 1.978 3.731 3.179 1.00 0.00 O ATOM 75 CB SER A 5 1.645 2.822 0.021 1.00 0.00 C ATOM 76 OG SER A 5 0.987 4.055 0.282 1.00 0.00 O ATOM 0 H SER A 5 2.534 0.548 0.342 1.00 0.00 H new ATOM 0 HA SER A 5 3.422 3.074 1.212 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.254 2.904 -0.879 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.912 2.036 -0.161 1.00 0.00 H new ATOM 0 HG SER A 5 0.424 4.294 -0.484 1.00 0.00 H new ATOM 82 N TYR A 6 0.860 1.807 2.861 1.00 0.00 N ATOM 83 CA TYR A 6 0.068 1.953 4.075 1.00 0.00 C ATOM 84 C TYR A 6 0.931 1.719 5.312 1.00 0.00 C ATOM 85 O TYR A 6 0.413 1.562 6.419 1.00 0.00 O ATOM 86 CB TYR A 6 -1.098 0.964 4.067 1.00 0.00 C ATOM 87 CG TYR A 6 -2.046 1.307 2.945 1.00 0.00 C ATOM 88 CD1 TYR A 6 -1.830 0.793 1.661 1.00 0.00 C ATOM 89 CD2 TYR A 6 -3.145 2.143 3.186 1.00 0.00 C ATOM 90 CE1 TYR A 6 -2.709 1.113 0.620 1.00 0.00 C ATOM 91 CE2 TYR A 6 -4.025 2.463 2.146 1.00 0.00 C ATOM 92 CZ TYR A 6 -3.808 1.947 0.862 1.00 0.00 C ATOM 93 OH TYR A 6 -4.674 2.263 -0.164 1.00 0.00 O ATOM 0 H TYR A 6 0.663 0.963 2.324 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.323 2.970 4.107 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.725 -0.053 3.943 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.622 0.997 5.022 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.984 0.149 1.473 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.313 2.541 4.176 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.540 0.717 -0.370 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.871 3.108 2.333 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.382 2.850 0.175 1.00 0.00 H new ATOM 103 N GLY A 7 2.245 1.699 5.119 1.00 0.00 N ATOM 104 CA GLY A 7 3.166 1.487 6.231 1.00 0.00 C ATOM 105 C GLY A 7 3.302 0.006 6.555 1.00 0.00 C ATOM 106 O GLY A 7 3.612 -0.359 7.687 1.00 0.00 O ATOM 0 H GLY A 7 2.694 1.826 4.212 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.144 1.899 5.981 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.809 2.024 7.110 1.00 0.00 H new ATOM 110 N ALA A 8 3.063 -0.842 5.561 1.00 0.00 N ATOM 111 CA ALA A 8 3.154 -2.283 5.764 1.00 0.00 C ATOM 112 C ALA A 8 2.191 -2.715 6.865 1.00 0.00 C ATOM 113 O ALA A 8 1.117 -3.249 6.585 1.00 0.00 O ATOM 114 CB ALA A 8 4.584 -2.667 6.139 1.00 0.00 C ATOM 0 H ALA A 8 2.807 -0.560 4.615 1.00 0.00 H new ATOM 0 HA ALA A 8 2.883 -2.790 4.838 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.644 -3.745 6.289 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.262 -2.374 5.337 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.868 -2.156 7.059 1.00 0.00 H new ATOM 120 N GLY A 9 2.569 -2.470 8.117 1.00 0.00 N ATOM 121 CA GLY A 9 1.714 -2.832 9.243 1.00 0.00 C ATOM 122 C GLY A 9 2.071 -2.040 10.497 1.00 0.00 C ATOM 123 O GLY A 9 1.627 -2.370 11.596 1.00 0.00 O ATOM 0 H GLY A 9 3.451 -2.028 8.375 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.671 -2.650 8.982 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.811 -3.899 9.446 1.00 0.00 H new ATOM 127 N VAL A 10 2.878 -1.000 10.327 1.00 0.00 N ATOM 128 CA VAL A 10 3.294 -0.171 11.451 1.00 0.00 C ATOM 129 C VAL A 10 2.146 0.697 11.958 1.00 0.00 C ATOM 130 O VAL A 10 1.928 0.811 13.165 1.00 0.00 O ATOM 131 CB VAL A 10 4.462 0.718 11.033 1.00 0.00 C ATOM 132 CG1 VAL A 10 5.550 -0.140 10.386 1.00 0.00 C ATOM 133 CG2 VAL A 10 3.980 1.776 10.035 1.00 0.00 C ATOM 0 H VAL A 10 3.256 -0.711 9.425 1.00 0.00 H new ATOM 0 HA VAL A 10 3.603 -0.832 12.260 1.00 0.00 H new ATOM 0 HB VAL A 10 4.867 1.216 11.914 1.00 0.00 H new ATOM 0 HG11 VAL A 10 6.384 0.495 10.087 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.899 -0.885 11.101 1.00 0.00 H new ATOM 0 HG13 VAL A 10 5.143 -0.642 9.508 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.818 2.407 9.741 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.569 1.284 9.153 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.209 2.390 10.500 1.00 0.00 H new ATOM 143 N ALA A 11 1.416 1.308 11.028 1.00 0.00 N ATOM 144 CA ALA A 11 0.291 2.168 11.386 1.00 0.00 C ATOM 145 C ALA A 11 -0.971 1.334 11.546 1.00 0.00 C ATOM 146 O ALA A 11 -2.066 1.864 11.732 1.00 0.00 O ATOM 147 CB ALA A 11 0.070 3.219 10.298 1.00 0.00 C ATOM 0 H ALA A 11 1.582 1.224 10.025 1.00 0.00 H new ATOM 0 HA ALA A 11 0.517 2.666 12.329 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.771 3.856 10.573 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.968 3.828 10.193 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.145 2.723 9.351 1.00 0.00 H new ATOM 153 N SER A 12 -0.801 0.019 11.458 1.00 0.00 N ATOM 154 CA SER A 12 -1.922 -0.911 11.577 1.00 0.00 C ATOM 155 C SER A 12 -2.042 -1.429 13.005 1.00 0.00 C ATOM 156 O SER A 12 -2.500 -2.550 13.228 1.00 0.00 O ATOM 157 CB SER A 12 -1.713 -2.087 10.627 1.00 0.00 C ATOM 158 OG SER A 12 -1.808 -1.629 9.284 1.00 0.00 O ATOM 0 H SER A 12 0.103 -0.429 11.305 1.00 0.00 H new ATOM 0 HA SER A 12 -2.840 -0.384 11.318 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.737 -2.540 10.800 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.461 -2.858 10.814 1.00 0.00 H new ATOM 0 HG SER A 12 -1.672 -2.382 8.671 1.00 0.00 H new ATOM 164 N LEU A 13 -1.631 -0.613 13.969 1.00 0.00 N ATOM 165 CA LEU A 13 -1.709 -1.014 15.372 1.00 0.00 C ATOM 166 C LEU A 13 -1.749 0.213 16.302 1.00 0.00 C ATOM 167 O LEU A 13 -2.638 0.310 17.148 1.00 0.00 O ATOM 168 CB LEU A 13 -0.513 -1.945 15.723 1.00 0.00 C ATOM 169 CG LEU A 13 -0.996 -3.358 16.099 1.00 0.00 C ATOM 170 CD1 LEU A 13 0.188 -4.325 16.063 1.00 0.00 C ATOM 171 CD2 LEU A 13 -1.586 -3.338 17.513 1.00 0.00 C ATOM 0 H LEU A 13 -1.245 0.318 13.810 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.637 -1.565 15.524 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.166 -2.005 14.872 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.052 -1.519 16.552 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.758 -3.681 15.389 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.152 -5.326 16.329 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.614 -4.341 15.060 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.946 -3.998 16.774 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.928 -4.338 17.779 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.823 -3.015 18.221 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.428 -2.646 17.546 1.00 0.00 H new ATOM 183 N PRO A 14 -0.822 1.140 16.184 1.00 0.00 N ATOM 184 CA PRO A 14 -0.805 2.350 17.064 1.00 0.00 C ATOM 185 C PRO A 14 -2.114 3.140 16.988 1.00 0.00 C ATOM 186 O PRO A 14 -2.738 3.426 18.009 1.00 0.00 O ATOM 187 CB PRO A 14 0.381 3.179 16.534 1.00 0.00 C ATOM 188 CG PRO A 14 1.244 2.200 15.805 1.00 0.00 C ATOM 189 CD PRO A 14 0.289 1.161 15.218 1.00 0.00 C ATOM 0 HA PRO A 14 -0.701 2.087 18.117 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.041 3.975 15.871 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.926 3.654 17.350 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.817 2.693 15.019 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.963 1.734 16.479 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.050 1.443 14.221 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.763 0.184 15.129 1.00 0.00 H new ATOM 197 N LEU A 15 -2.520 3.485 15.769 1.00 0.00 N ATOM 198 CA LEU A 15 -3.753 4.237 15.570 1.00 0.00 C ATOM 199 C LEU A 15 -4.956 3.407 16.010 1.00 0.00 C ATOM 200 O LEU A 15 -5.875 3.913 16.654 1.00 0.00 O ATOM 201 CB LEU A 15 -3.899 4.624 14.092 1.00 0.00 C ATOM 202 CG LEU A 15 -2.975 5.809 13.753 1.00 0.00 C ATOM 203 CD1 LEU A 15 -2.828 5.910 12.232 1.00 0.00 C ATOM 204 CD2 LEU A 15 -3.560 7.131 14.289 1.00 0.00 C ATOM 0 H LEU A 15 -2.017 3.258 14.911 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.711 5.143 16.174 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.653 3.771 13.460 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.935 4.890 13.880 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.005 5.640 14.220 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.175 6.747 11.984 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.396 4.986 11.846 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.808 6.069 11.782 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.890 7.954 14.038 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.536 7.307 13.837 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.668 7.069 15.372 1.00 0.00 H new ATOM 216 N LEU A 16 -4.940 2.128 15.651 1.00 0.00 N ATOM 217 CA LEU A 16 -6.030 1.228 16.007 1.00 0.00 C ATOM 218 C LEU A 16 -6.115 1.079 17.521 1.00 0.00 C ATOM 219 O LEU A 16 -7.204 1.051 18.095 1.00 0.00 O ATOM 220 CB LEU A 16 -5.800 -0.147 15.376 1.00 0.00 C ATOM 221 CG LEU A 16 -5.816 -0.040 13.843 1.00 0.00 C ATOM 222 CD1 LEU A 16 -5.487 -1.410 13.240 1.00 0.00 C ATOM 223 CD2 LEU A 16 -7.203 0.424 13.354 1.00 0.00 C ATOM 0 H LEU A 16 -4.188 1.693 15.116 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.964 1.648 15.633 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.845 -0.552 15.709 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.573 -0.840 15.707 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.072 0.691 13.526 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.497 -1.341 12.152 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.499 -1.727 13.574 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.231 -2.138 13.564 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.200 0.496 12.266 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.959 -0.295 13.668 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.432 1.400 13.781 1.00 0.00 H new ATOM 235 N ASN A 17 -4.954 0.980 18.158 1.00 0.00 N ATOM 236 CA ASN A 17 -4.898 0.827 19.606 1.00 0.00 C ATOM 237 C ASN A 17 -5.529 2.033 20.296 1.00 0.00 C ATOM 238 O ASN A 17 -6.261 1.884 21.274 1.00 0.00 O ATOM 239 CB ASN A 17 -3.440 0.678 20.056 1.00 0.00 C ATOM 240 CG ASN A 17 -2.932 -0.726 19.742 1.00 0.00 C ATOM 241 OD1 ASN A 17 -3.727 -1.632 19.490 1.00 0.00 O ATOM 242 ND2 ASN A 17 -1.649 -0.964 19.746 1.00 0.00 N ATOM 0 H ASN A 17 -4.044 1.003 17.698 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.457 -0.067 19.884 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.819 1.418 19.552 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.361 0.870 21.126 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.304 -1.901 19.540 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.992 -0.213 19.955 1.00 0.00 H new ATOM 249 N VAL A 18 -5.253 3.225 19.777 1.00 0.00 N ATOM 250 CA VAL A 18 -5.815 4.440 20.356 1.00 0.00 C ATOM 251 C VAL A 18 -7.335 4.415 20.241 1.00 0.00 C ATOM 252 O VAL A 18 -8.048 4.691 21.205 1.00 0.00 O ATOM 253 CB VAL A 18 -5.257 5.670 19.631 1.00 0.00 C ATOM 254 CG1 VAL A 18 -5.990 6.929 20.101 1.00 0.00 C ATOM 255 CG2 VAL A 18 -3.765 5.808 19.940 1.00 0.00 C ATOM 0 H VAL A 18 -4.652 3.375 18.967 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.539 4.492 21.409 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.402 5.549 18.557 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.588 7.799 19.582 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.053 6.834 19.881 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.851 7.051 21.175 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.366 6.682 19.425 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.625 5.925 21.015 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.239 4.916 19.600 1.00 0.00 H new ATOM 265 N ILE A 19 -7.822 4.067 19.054 1.00 0.00 N ATOM 266 CA ILE A 19 -9.258 3.993 18.818 1.00 0.00 C ATOM 267 C ILE A 19 -9.868 2.890 19.675 1.00 0.00 C ATOM 268 O ILE A 19 -10.926 3.066 20.278 1.00 0.00 O ATOM 269 CB ILE A 19 -9.523 3.712 17.336 1.00 0.00 C ATOM 270 CG1 ILE A 19 -9.092 4.924 16.512 1.00 0.00 C ATOM 271 CG2 ILE A 19 -11.015 3.450 17.111 1.00 0.00 C ATOM 272 CD1 ILE A 19 -9.087 4.562 15.026 1.00 0.00 C ATOM 0 H ILE A 19 -7.246 3.833 18.245 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.716 4.944 19.088 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.957 2.833 17.029 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -9.771 5.758 16.691 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.099 5.251 16.820 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -11.194 3.251 16.054 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.326 2.587 17.700 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -11.588 4.325 17.418 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.779 5.429 14.441 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.390 3.742 14.854 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -10.088 4.257 14.722 1.00 0.00 H new ATOM 284 N ALA A 20 -9.187 1.749 19.718 1.00 0.00 N ATOM 285 CA ALA A 20 -9.660 0.611 20.500 1.00 0.00 C ATOM 286 C ALA A 20 -9.270 0.771 21.966 1.00 0.00 C ATOM 287 O ALA A 20 -9.611 -0.070 22.799 1.00 0.00 O ATOM 288 CB ALA A 20 -9.061 -0.684 19.950 1.00 0.00 C ATOM 0 H ALA A 20 -8.310 1.588 19.223 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.747 0.569 20.427 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.418 -1.529 20.539 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.363 -0.812 18.911 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.974 -0.635 20.008 1.00 0.00 H new HETATM 294 N NH2 A 21 -8.563 1.805 22.333 1.00 0.00 N TER 297 NH2 A 21