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 -150:sc= -1.52 USER MOD Single : A 17 ASN : amide:sc= -2.18! C(o=-2.2!,f=-5!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 4.275 -6.282 -3.552 1.00 0.00 C HETATM 2 O ACE A 0 5.242 -6.821 -4.088 1.00 0.00 O HETATM 3 CH3 ACE A 0 3.621 -6.893 -2.320 1.00 0.00 C HETATM 0 H1 ACE A 0 3.675 -6.187 -1.491 1.00 0.00 H new HETATM 0 H2 ACE A 0 2.577 -7.119 -2.536 1.00 0.00 H new HETATM 0 H3 ACE A 0 4.142 -7.811 -2.049 1.00 0.00 H new ATOM 7 N LEU A 1 3.728 -5.155 -3.997 1.00 0.00 N ATOM 8 CA LEU A 1 4.246 -4.463 -5.174 1.00 0.00 C ATOM 9 C LEU A 1 5.297 -3.432 -4.775 1.00 0.00 C ATOM 10 O LEU A 1 5.904 -2.791 -5.633 1.00 0.00 O ATOM 11 CB LEU A 1 3.097 -3.763 -5.911 1.00 0.00 C ATOM 12 CG LEU A 1 2.069 -4.805 -6.421 1.00 0.00 C ATOM 13 CD1 LEU A 1 0.979 -5.038 -5.366 1.00 0.00 C ATOM 14 CD2 LEU A 1 1.407 -4.292 -7.707 1.00 0.00 C ATOM 0 H LEU A 1 2.926 -4.701 -3.561 1.00 0.00 H new ATOM 0 HA LEU A 1 4.710 -5.199 -5.831 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.606 -3.055 -5.243 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.490 -3.190 -6.750 1.00 0.00 H new ATOM 0 HG LEU A 1 2.593 -5.741 -6.616 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.264 -5.772 -5.738 1.00 0.00 H new ATOM 0 HD12 LEU A 1 1.435 -5.408 -4.448 1.00 0.00 H new ATOM 0 HD13 LEU A 1 0.463 -4.100 -5.162 1.00 0.00 H new ATOM 0 HD21 LEU A 1 0.685 -5.027 -8.063 1.00 0.00 H new ATOM 0 HD22 LEU A 1 0.896 -3.351 -7.503 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.169 -4.133 -8.470 1.00 0.00 H new ATOM 26 N GLY A 2 5.513 -3.281 -3.472 1.00 0.00 N ATOM 27 CA GLY A 2 6.500 -2.328 -2.977 1.00 0.00 C ATOM 28 C GLY A 2 6.291 -2.043 -1.494 1.00 0.00 C ATOM 29 O GLY A 2 6.518 -0.927 -1.030 1.00 0.00 O ATOM 0 H GLY A 2 5.022 -3.802 -2.745 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.503 -2.723 -3.137 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.429 -1.399 -3.543 1.00 0.00 H new ATOM 33 N LEU A 3 5.858 -3.061 -0.756 1.00 0.00 N ATOM 34 CA LEU A 3 5.624 -2.914 0.677 1.00 0.00 C ATOM 35 C LEU A 3 4.643 -1.780 0.959 1.00 0.00 C ATOM 36 O LEU A 3 4.322 -1.503 2.116 1.00 0.00 O ATOM 37 CB LEU A 3 6.948 -2.648 1.399 1.00 0.00 C ATOM 38 CG LEU A 3 7.883 -3.857 1.231 1.00 0.00 C ATOM 39 CD1 LEU A 3 9.278 -3.494 1.748 1.00 0.00 C ATOM 40 CD2 LEU A 3 7.341 -5.071 2.015 1.00 0.00 C ATOM 0 H LEU A 3 5.663 -3.992 -1.124 1.00 0.00 H new ATOM 0 HA LEU A 3 5.189 -3.843 1.047 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.420 -1.752 0.995 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.765 -2.462 2.457 1.00 0.00 H new ATOM 0 HG LEU A 3 7.936 -4.119 0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.944 -4.349 1.630 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.668 -2.650 1.180 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.217 -3.224 2.802 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.015 -5.918 1.885 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.273 -4.820 3.074 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.352 -5.334 1.641 1.00 0.00 H new ATOM 52 N LEU A 4 4.145 -1.141 -0.096 1.00 0.00 N ATOM 53 CA LEU A 4 3.182 -0.060 0.077 1.00 0.00 C ATOM 54 C LEU A 4 1.907 -0.596 0.718 1.00 0.00 C ATOM 55 O LEU A 4 1.354 0.019 1.630 1.00 0.00 O ATOM 56 CB LEU A 4 2.846 0.567 -1.280 1.00 0.00 C ATOM 57 CG LEU A 4 4.054 1.347 -1.821 1.00 0.00 C ATOM 58 CD1 LEU A 4 3.789 1.731 -3.280 1.00 0.00 C ATOM 59 CD2 LEU A 4 4.299 2.621 -0.986 1.00 0.00 C ATOM 0 H LEU A 4 4.388 -1.349 -1.065 1.00 0.00 H new ATOM 0 HA LEU A 4 3.621 0.699 0.725 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.561 -0.212 -1.987 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.990 1.234 -1.178 1.00 0.00 H new ATOM 0 HG LEU A 4 4.941 0.717 -1.755 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.642 2.285 -3.671 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.640 0.828 -3.873 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.896 2.353 -3.336 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.159 3.158 -1.386 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.418 3.261 -1.032 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.494 2.345 0.050 1.00 0.00 H new ATOM 71 N SER A 5 1.448 -1.749 0.242 1.00 0.00 N ATOM 72 CA SER A 5 0.241 -2.360 0.789 1.00 0.00 C ATOM 73 C SER A 5 0.550 -3.051 2.112 1.00 0.00 C ATOM 74 O SER A 5 -0.331 -3.238 2.949 1.00 0.00 O ATOM 75 CB SER A 5 -0.327 -3.377 -0.201 1.00 0.00 C ATOM 76 OG SER A 5 0.649 -4.376 -0.462 1.00 0.00 O ATOM 0 H SER A 5 1.888 -2.275 -0.513 1.00 0.00 H new ATOM 0 HA SER A 5 -0.496 -1.576 0.962 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.230 -3.832 0.206 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.611 -2.879 -1.128 1.00 0.00 H new ATOM 0 HG SER A 5 0.286 -5.030 -1.095 1.00 0.00 H new ATOM 82 N TYR A 6 1.811 -3.433 2.287 1.00 0.00 N ATOM 83 CA TYR A 6 2.233 -4.107 3.509 1.00 0.00 C ATOM 84 C TYR A 6 2.016 -3.206 4.723 1.00 0.00 C ATOM 85 O TYR A 6 1.483 -3.643 5.743 1.00 0.00 O ATOM 86 CB TYR A 6 3.714 -4.481 3.408 1.00 0.00 C ATOM 87 CG TYR A 6 4.170 -5.099 4.710 1.00 0.00 C ATOM 88 CD1 TYR A 6 3.777 -6.399 5.042 1.00 0.00 C ATOM 89 CD2 TYR A 6 4.984 -4.368 5.584 1.00 0.00 C ATOM 90 CE1 TYR A 6 4.198 -6.971 6.247 1.00 0.00 C ATOM 91 CE2 TYR A 6 5.406 -4.939 6.792 1.00 0.00 C ATOM 92 CZ TYR A 6 5.013 -6.243 7.123 1.00 0.00 C ATOM 93 OH TYR A 6 5.428 -6.810 8.310 1.00 0.00 O ATOM 0 H TYR A 6 2.554 -3.289 1.603 1.00 0.00 H new ATOM 0 HA TYR A 6 1.634 -5.010 3.631 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.867 -5.182 2.587 1.00 0.00 H new ATOM 0 HB3 TYR A 6 4.309 -3.595 3.186 1.00 0.00 H new ATOM 0 HD1 TYR A 6 3.148 -6.962 4.368 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.287 -3.364 5.327 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.894 -7.975 6.502 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.033 -4.375 7.467 1.00 0.00 H new ATOM 0 HH TYR A 6 5.988 -6.172 8.799 1.00 0.00 H new ATOM 103 N GLY A 7 2.438 -1.949 4.607 1.00 0.00 N ATOM 104 CA GLY A 7 2.287 -0.996 5.703 1.00 0.00 C ATOM 105 C GLY A 7 0.960 -0.255 5.596 1.00 0.00 C ATOM 106 O GLY A 7 0.092 -0.387 6.458 1.00 0.00 O ATOM 0 H GLY A 7 2.884 -1.569 3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.340 -1.521 6.657 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.110 -0.282 5.686 1.00 0.00 H new ATOM 110 N ALA A 8 0.813 0.525 4.529 1.00 0.00 N ATOM 111 CA ALA A 8 -0.410 1.285 4.310 1.00 0.00 C ATOM 112 C ALA A 8 -0.860 1.967 5.599 1.00 0.00 C ATOM 113 O ALA A 8 -2.045 2.242 5.784 1.00 0.00 O ATOM 114 CB ALA A 8 -1.518 0.356 3.807 1.00 0.00 C ATOM 0 H ALA A 8 1.523 0.646 3.807 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.209 2.051 3.561 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.430 0.931 3.645 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.209 -0.105 2.869 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.706 -0.421 4.548 1.00 0.00 H new ATOM 120 N GLY A 9 0.094 2.228 6.495 1.00 0.00 N ATOM 121 CA GLY A 9 -0.210 2.872 7.773 1.00 0.00 C ATOM 122 C GLY A 9 0.156 1.950 8.930 1.00 0.00 C ATOM 123 O GLY A 9 -0.699 1.255 9.478 1.00 0.00 O ATOM 0 H GLY A 9 1.080 2.004 6.359 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.342 3.808 7.857 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.270 3.122 7.819 1.00 0.00 H new ATOM 127 N VAL A 10 1.431 1.950 9.294 1.00 0.00 N ATOM 128 CA VAL A 10 1.908 1.113 10.385 1.00 0.00 C ATOM 129 C VAL A 10 1.270 1.535 11.705 1.00 0.00 C ATOM 130 O VAL A 10 0.851 0.694 12.499 1.00 0.00 O ATOM 131 CB VAL A 10 3.430 1.222 10.486 1.00 0.00 C ATOM 132 CG1 VAL A 10 3.925 0.459 11.719 1.00 0.00 C ATOM 133 CG2 VAL A 10 4.067 0.625 9.226 1.00 0.00 C ATOM 0 H VAL A 10 2.152 2.519 8.851 1.00 0.00 H new ATOM 0 HA VAL A 10 1.629 0.079 10.182 1.00 0.00 H new ATOM 0 HB VAL A 10 3.711 2.271 10.577 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.010 0.540 11.786 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.473 0.884 12.615 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.644 -0.591 11.634 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.152 0.702 9.296 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.782 -0.423 9.136 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.720 1.172 8.349 1.00 0.00 H new ATOM 143 N ALA A 11 1.207 2.842 11.933 1.00 0.00 N ATOM 144 CA ALA A 11 0.625 3.366 13.163 1.00 0.00 C ATOM 145 C ALA A 11 -0.870 3.063 13.219 1.00 0.00 C ATOM 146 O ALA A 11 -1.520 3.283 14.242 1.00 0.00 O ATOM 147 CB ALA A 11 0.853 4.878 13.248 1.00 0.00 C ATOM 0 H ALA A 11 1.549 3.554 11.287 1.00 0.00 H new ATOM 0 HA ALA A 11 1.111 2.882 14.010 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.415 5.261 14.170 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.923 5.086 13.241 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.383 5.365 12.394 1.00 0.00 H new ATOM 153 N SER A 12 -1.406 2.557 12.114 1.00 0.00 N ATOM 154 CA SER A 12 -2.824 2.226 12.040 1.00 0.00 C ATOM 155 C SER A 12 -3.166 1.081 12.986 1.00 0.00 C ATOM 156 O SER A 12 -4.337 0.757 13.177 1.00 0.00 O ATOM 157 CB SER A 12 -3.193 1.831 10.611 1.00 0.00 C ATOM 158 OG SER A 12 -2.617 2.766 9.708 1.00 0.00 O ATOM 0 H SER A 12 -0.882 2.368 11.260 1.00 0.00 H new ATOM 0 HA SER A 12 -3.394 3.106 12.337 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.832 0.826 10.393 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.276 1.813 10.493 1.00 0.00 H new ATOM 0 HG SER A 12 -3.181 2.840 8.910 1.00 0.00 H new ATOM 164 N LEU A 13 -2.140 0.466 13.569 1.00 0.00 N ATOM 165 CA LEU A 13 -2.344 -0.650 14.493 1.00 0.00 C ATOM 166 C LEU A 13 -2.408 -0.151 15.948 1.00 0.00 C ATOM 167 O LEU A 13 -3.446 -0.270 16.600 1.00 0.00 O ATOM 168 CB LEU A 13 -1.198 -1.680 14.321 1.00 0.00 C ATOM 169 CG LEU A 13 -1.648 -2.851 13.436 1.00 0.00 C ATOM 170 CD1 LEU A 13 -1.973 -2.347 12.028 1.00 0.00 C ATOM 171 CD2 LEU A 13 -0.519 -3.880 13.352 1.00 0.00 C ATOM 0 H LEU A 13 -1.163 0.719 13.420 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.295 -1.130 14.263 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.330 -1.194 13.876 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.889 -2.054 15.297 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.538 -3.307 13.869 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.291 -3.184 11.406 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.774 -1.609 12.081 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.086 -1.888 11.592 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.833 -4.714 12.725 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.367 -3.414 12.920 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.285 -4.246 14.352 1.00 0.00 H new ATOM 183 N PRO A 14 -1.328 0.373 16.481 1.00 0.00 N ATOM 184 CA PRO A 14 -1.288 0.861 17.899 1.00 0.00 C ATOM 185 C PRO A 14 -2.278 1.996 18.183 1.00 0.00 C ATOM 186 O PRO A 14 -2.802 2.099 19.290 1.00 0.00 O ATOM 187 CB PRO A 14 0.163 1.345 18.078 1.00 0.00 C ATOM 188 CG PRO A 14 0.652 1.610 16.692 1.00 0.00 C ATOM 189 CD PRO A 14 -0.030 0.568 15.813 1.00 0.00 C ATOM 0 HA PRO A 14 -1.579 0.073 18.594 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.207 2.245 18.691 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.773 0.591 18.575 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.397 2.620 16.372 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.737 1.522 16.635 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.152 0.921 14.789 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.543 -0.358 15.765 1.00 0.00 H new ATOM 197 N LEU A 15 -2.518 2.848 17.196 1.00 0.00 N ATOM 198 CA LEU A 15 -3.431 3.968 17.394 1.00 0.00 C ATOM 199 C LEU A 15 -4.837 3.467 17.692 1.00 0.00 C ATOM 200 O LEU A 15 -5.524 3.995 18.569 1.00 0.00 O ATOM 201 CB LEU A 15 -3.465 4.862 16.151 1.00 0.00 C ATOM 202 CG LEU A 15 -2.120 5.582 15.964 1.00 0.00 C ATOM 203 CD1 LEU A 15 -2.123 6.280 14.600 1.00 0.00 C ATOM 204 CD2 LEU A 15 -1.900 6.620 17.083 1.00 0.00 C ATOM 0 H LEU A 15 -2.103 2.789 16.266 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.070 4.548 18.243 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.687 4.260 15.270 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.266 5.595 16.246 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.310 4.854 16.011 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.174 6.796 14.453 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.259 5.539 13.812 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.938 7.003 14.563 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.943 7.119 16.933 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.702 7.358 17.058 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.900 6.118 18.050 1.00 0.00 H new ATOM 216 N LEU A 16 -5.254 2.445 16.962 1.00 0.00 N ATOM 217 CA LEU A 16 -6.578 1.869 17.154 1.00 0.00 C ATOM 218 C LEU A 16 -6.687 1.216 18.529 1.00 0.00 C ATOM 219 O LEU A 16 -7.715 1.324 19.196 1.00 0.00 O ATOM 220 CB LEU A 16 -6.869 0.850 16.041 1.00 0.00 C ATOM 221 CG LEU A 16 -7.377 1.581 14.790 1.00 0.00 C ATOM 222 CD1 LEU A 16 -6.398 2.697 14.411 1.00 0.00 C ATOM 223 CD2 LEU A 16 -7.506 0.584 13.636 1.00 0.00 C ATOM 0 H LEU A 16 -4.698 1.998 16.233 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.320 2.665 17.103 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.966 0.288 15.804 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.613 0.129 16.380 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.353 2.021 14.996 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.761 3.214 13.523 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.317 3.405 15.235 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.418 2.267 14.205 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.867 1.101 12.747 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.532 0.140 13.428 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.211 -0.201 13.910 1.00 0.00 H new ATOM 235 N ASN A 17 -5.619 0.542 18.946 1.00 0.00 N ATOM 236 CA ASN A 17 -5.607 -0.119 20.243 1.00 0.00 C ATOM 237 C ASN A 17 -5.762 0.912 21.358 1.00 0.00 C ATOM 238 O ASN A 17 -6.495 0.692 22.323 1.00 0.00 O ATOM 239 CB ASN A 17 -4.298 -0.895 20.418 1.00 0.00 C ATOM 240 CG ASN A 17 -4.260 -1.576 21.784 1.00 0.00 C ATOM 241 OD1 ASN A 17 -4.988 -1.184 22.697 1.00 0.00 O ATOM 242 ND2 ASN A 17 -3.447 -2.577 21.980 1.00 0.00 N ATOM 0 H ASN A 17 -4.758 0.441 18.408 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.442 -0.817 20.295 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.203 -1.642 19.630 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.450 -0.217 20.319 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.414 -3.036 22.890 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.845 -2.901 21.223 1.00 0.00 H new ATOM 249 N VAL A 18 -5.084 2.047 21.215 1.00 0.00 N ATOM 250 CA VAL A 18 -5.175 3.106 22.213 1.00 0.00 C ATOM 251 C VAL A 18 -6.602 3.641 22.271 1.00 0.00 C ATOM 252 O VAL A 18 -7.163 3.829 23.352 1.00 0.00 O ATOM 253 CB VAL A 18 -4.198 4.238 21.873 1.00 0.00 C ATOM 254 CG1 VAL A 18 -4.470 5.456 22.763 1.00 0.00 C ATOM 255 CG2 VAL A 18 -2.765 3.750 22.108 1.00 0.00 C ATOM 0 H VAL A 18 -4.472 2.255 20.426 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.910 2.699 23.189 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.330 4.524 20.830 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.770 6.253 22.512 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.490 5.804 22.601 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.343 5.178 23.809 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.064 4.550 21.868 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.645 3.463 23.153 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.565 2.889 21.470 1.00 0.00 H new ATOM 265 N ILE A 19 -7.187 3.871 21.101 1.00 0.00 N ATOM 266 CA ILE A 19 -8.553 4.370 21.027 1.00 0.00 C ATOM 267 C ILE A 19 -9.504 3.333 21.610 1.00 0.00 C ATOM 268 O ILE A 19 -10.410 3.662 22.376 1.00 0.00 O ATOM 269 CB ILE A 19 -8.928 4.656 19.570 1.00 0.00 C ATOM 270 CG1 ILE A 19 -8.102 5.837 19.060 1.00 0.00 C ATOM 271 CG2 ILE A 19 -10.418 4.998 19.469 1.00 0.00 C ATOM 272 CD1 ILE A 19 -8.259 5.956 17.543 1.00 0.00 C ATOM 0 H ILE A 19 -6.739 3.721 20.197 1.00 0.00 H new ATOM 0 HA ILE A 19 -8.629 5.295 21.599 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.723 3.772 18.967 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.429 6.758 19.543 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.052 5.698 19.317 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.675 5.200 18.429 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.010 4.158 19.833 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -10.631 5.880 20.073 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -7.670 6.798 17.181 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.911 5.039 17.068 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -9.309 6.116 17.297 1.00 0.00 H new ATOM 284 N ALA A 20 -9.280 2.076 21.244 1.00 0.00 N ATOM 285 CA ALA A 20 -10.111 0.985 21.736 1.00 0.00 C ATOM 286 C ALA A 20 -9.738 0.640 23.172 1.00 0.00 C ATOM 287 O ALA A 20 -10.554 0.095 23.916 1.00 0.00 O ATOM 288 CB ALA A 20 -9.934 -0.249 20.849 1.00 0.00 C ATOM 0 H ALA A 20 -8.533 1.789 20.611 1.00 0.00 H new ATOM 0 HA ALA A 20 -11.153 1.303 21.708 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.559 -1.059 21.224 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.227 -0.008 19.827 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.889 -0.560 20.863 1.00 0.00 H new HETATM 294 N NH2 A 21 -8.545 0.934 23.612 1.00 0.00 N TER 297 NH2 A 21