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 -59:sc= 0.971 USER MOD Single : A 17 ASN : amide:sc= -1.58! C(o=-1.6!,f=-3.4!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.544 -5.338 0.215 1.00 0.00 C HETATM 2 O ACE A 0 5.958 -4.504 0.905 1.00 0.00 O HETATM 3 CH3 ACE A 0 6.733 -6.768 0.707 1.00 0.00 C HETATM 0 H1 ACE A 0 6.253 -7.458 0.013 1.00 0.00 H new HETATM 0 H2 ACE A 0 7.798 -6.995 0.766 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.284 -6.875 1.695 1.00 0.00 H new ATOM 7 N LEU A 1 7.043 -5.058 -0.985 1.00 0.00 N ATOM 8 CA LEU A 1 6.924 -3.723 -1.555 1.00 0.00 C ATOM 9 C LEU A 1 5.456 -3.358 -1.769 1.00 0.00 C ATOM 10 O LEU A 1 5.034 -2.243 -1.462 1.00 0.00 O ATOM 11 CB LEU A 1 7.664 -3.666 -2.895 1.00 0.00 C ATOM 12 CG LEU A 1 9.181 -3.772 -2.669 1.00 0.00 C ATOM 13 CD1 LEU A 1 9.867 -4.037 -4.013 1.00 0.00 C ATOM 14 CD2 LEU A 1 9.732 -2.466 -2.059 1.00 0.00 C ATOM 0 H LEU A 1 7.529 -5.732 -1.576 1.00 0.00 H new ATOM 0 HA LEU A 1 7.366 -3.009 -0.860 1.00 0.00 H new ATOM 0 HB2 LEU A 1 7.327 -4.478 -3.539 1.00 0.00 H new ATOM 0 HB3 LEU A 1 7.430 -2.734 -3.409 1.00 0.00 H new ATOM 0 HG LEU A 1 9.381 -4.589 -1.976 1.00 0.00 H new ATOM 0 HD11 LEU A 1 10.944 -4.114 -3.863 1.00 0.00 H new ATOM 0 HD12 LEU A 1 9.492 -4.969 -4.435 1.00 0.00 H new ATOM 0 HD13 LEU A 1 9.654 -3.217 -4.698 1.00 0.00 H new ATOM 0 HD21 LEU A 1 10.807 -2.561 -1.907 1.00 0.00 H new ATOM 0 HD22 LEU A 1 9.533 -1.636 -2.737 1.00 0.00 H new ATOM 0 HD23 LEU A 1 9.245 -2.278 -1.102 1.00 0.00 H new ATOM 26 N GLY A 2 4.681 -4.309 -2.284 1.00 0.00 N ATOM 27 CA GLY A 2 3.264 -4.081 -2.524 1.00 0.00 C ATOM 28 C GLY A 2 2.500 -4.024 -1.211 1.00 0.00 C ATOM 29 O GLY A 2 1.603 -3.202 -1.034 1.00 0.00 O ATOM 0 H GLY A 2 5.011 -5.239 -2.541 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.128 -3.148 -3.071 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.863 -4.878 -3.150 1.00 0.00 H new ATOM 33 N LEU A 3 2.864 -4.918 -0.298 1.00 0.00 N ATOM 34 CA LEU A 3 2.212 -4.992 1.001 1.00 0.00 C ATOM 35 C LEU A 3 2.438 -3.704 1.788 1.00 0.00 C ATOM 36 O LEU A 3 1.553 -3.238 2.506 1.00 0.00 O ATOM 37 CB LEU A 3 2.756 -6.186 1.792 1.00 0.00 C ATOM 38 CG LEU A 3 2.415 -7.496 1.064 1.00 0.00 C ATOM 39 CD1 LEU A 3 3.081 -8.666 1.795 1.00 0.00 C ATOM 40 CD2 LEU A 3 0.890 -7.711 1.024 1.00 0.00 C ATOM 0 H LEU A 3 3.608 -5.602 -0.435 1.00 0.00 H new ATOM 0 HA LEU A 3 1.141 -5.122 0.844 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.836 -6.095 1.908 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.328 -6.195 2.794 1.00 0.00 H new ATOM 0 HG LEU A 3 2.784 -7.440 0.040 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.842 -9.598 1.283 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.161 -8.522 1.803 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.714 -8.711 2.820 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.667 -8.643 0.505 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.503 -7.761 2.042 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.419 -6.881 0.497 1.00 0.00 H new ATOM 52 N LEU A 4 3.631 -3.138 1.650 1.00 0.00 N ATOM 53 CA LEU A 4 3.972 -1.907 2.353 1.00 0.00 C ATOM 54 C LEU A 4 3.024 -0.777 1.954 1.00 0.00 C ATOM 55 O LEU A 4 2.644 0.047 2.785 1.00 0.00 O ATOM 56 CB LEU A 4 5.418 -1.510 2.026 1.00 0.00 C ATOM 57 CG LEU A 4 5.797 -0.196 2.731 1.00 0.00 C ATOM 58 CD1 LEU A 4 5.636 -0.340 4.253 1.00 0.00 C ATOM 59 CD2 LEU A 4 7.255 0.141 2.402 1.00 0.00 C ATOM 0 H LEU A 4 4.376 -3.510 1.060 1.00 0.00 H new ATOM 0 HA LEU A 4 3.874 -2.079 3.425 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.097 -2.304 2.337 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.534 -1.396 0.948 1.00 0.00 H new ATOM 0 HG LEU A 4 5.139 0.601 2.384 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.908 0.598 4.738 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.600 -0.583 4.488 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.286 -1.137 4.614 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.534 1.071 2.897 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.902 -0.664 2.751 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.368 0.256 1.324 1.00 0.00 H new ATOM 71 N SER A 5 2.660 -0.732 0.677 1.00 0.00 N ATOM 72 CA SER A 5 1.772 0.318 0.185 1.00 0.00 C ATOM 73 C SER A 5 0.441 0.300 0.935 1.00 0.00 C ATOM 74 O SER A 5 -0.060 1.345 1.349 1.00 0.00 O ATOM 75 CB SER A 5 1.518 0.126 -1.309 1.00 0.00 C ATOM 76 OG SER A 5 0.686 1.177 -1.784 1.00 0.00 O ATOM 0 H SER A 5 2.962 -1.402 -0.031 1.00 0.00 H new ATOM 0 HA SER A 5 2.255 1.281 0.354 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.463 0.121 -1.852 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.043 -0.838 -1.488 1.00 0.00 H new ATOM 0 HG SER A 5 0.523 1.057 -2.743 1.00 0.00 H new ATOM 82 N TYR A 6 -0.126 -0.889 1.123 1.00 0.00 N ATOM 83 CA TYR A 6 -1.393 -1.007 1.840 1.00 0.00 C ATOM 84 C TYR A 6 -1.218 -0.567 3.288 1.00 0.00 C ATOM 85 O TYR A 6 -2.063 0.136 3.844 1.00 0.00 O ATOM 86 CB TYR A 6 -1.895 -2.452 1.803 1.00 0.00 C ATOM 87 CG TYR A 6 -2.333 -2.799 0.401 1.00 0.00 C ATOM 88 CD1 TYR A 6 -3.614 -2.446 -0.042 1.00 0.00 C ATOM 89 CD2 TYR A 6 -1.459 -3.472 -0.457 1.00 0.00 C ATOM 90 CE1 TYR A 6 -4.017 -2.768 -1.344 1.00 0.00 C ATOM 91 CE2 TYR A 6 -1.861 -3.793 -1.758 1.00 0.00 C ATOM 92 CZ TYR A 6 -3.140 -3.442 -2.203 1.00 0.00 C ATOM 93 OH TYR A 6 -3.535 -3.756 -3.488 1.00 0.00 O ATOM 0 H TYR A 6 0.264 -1.772 0.795 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.125 -0.364 1.353 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.106 -3.130 2.127 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.727 -2.577 2.496 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.290 -1.926 0.620 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.472 -3.745 -0.115 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.005 -2.496 -1.686 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.183 -4.312 -2.419 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.807 -4.221 -3.950 1.00 0.00 H new ATOM 103 N GLY A 7 -0.105 -0.983 3.890 1.00 0.00 N ATOM 104 CA GLY A 7 0.208 -0.635 5.276 1.00 0.00 C ATOM 105 C GLY A 7 1.322 0.402 5.313 1.00 0.00 C ATOM 106 O GLY A 7 2.214 0.346 6.159 1.00 0.00 O ATOM 0 H GLY A 7 0.599 -1.565 3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.681 -0.244 5.771 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.512 -1.527 5.824 1.00 0.00 H new ATOM 110 N ALA A 8 1.263 1.340 4.375 1.00 0.00 N ATOM 111 CA ALA A 8 2.272 2.388 4.284 1.00 0.00 C ATOM 112 C ALA A 8 2.348 3.180 5.586 1.00 0.00 C ATOM 113 O ALA A 8 3.430 3.585 6.010 1.00 0.00 O ATOM 114 CB ALA A 8 1.936 3.333 3.130 1.00 0.00 C ATOM 0 H ALA A 8 0.529 1.396 3.669 1.00 0.00 H new ATOM 0 HA ALA A 8 3.239 1.919 4.103 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.694 4.114 3.067 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.914 2.773 2.195 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.960 3.787 3.304 1.00 0.00 H new ATOM 120 N GLY A 9 1.196 3.397 6.220 1.00 0.00 N ATOM 121 CA GLY A 9 1.143 4.140 7.475 1.00 0.00 C ATOM 122 C GLY A 9 0.247 3.432 8.479 1.00 0.00 C ATOM 123 O GLY A 9 0.142 2.205 8.482 1.00 0.00 O ATOM 0 H GLY A 9 0.290 3.069 5.885 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.148 4.243 7.885 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.768 5.147 7.292 1.00 0.00 H new ATOM 127 N VAL A 10 -0.394 4.217 9.334 1.00 0.00 N ATOM 128 CA VAL A 10 -1.285 3.672 10.357 1.00 0.00 C ATOM 129 C VAL A 10 -0.532 2.725 11.291 1.00 0.00 C ATOM 130 O VAL A 10 -1.090 2.242 12.274 1.00 0.00 O ATOM 131 CB VAL A 10 -2.458 2.931 9.697 1.00 0.00 C ATOM 132 CG1 VAL A 10 -3.632 2.836 10.679 1.00 0.00 C ATOM 133 CG2 VAL A 10 -2.910 3.697 8.449 1.00 0.00 C ATOM 0 H VAL A 10 -0.316 5.234 9.342 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.671 4.503 10.948 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.134 1.928 9.418 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.461 2.310 10.205 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.318 2.292 11.570 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.953 3.839 10.961 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.742 3.171 7.981 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.228 4.700 8.733 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.081 3.765 7.744 1.00 0.00 H new ATOM 143 N ALA A 11 0.734 2.471 10.983 1.00 0.00 N ATOM 144 CA ALA A 11 1.552 1.584 11.803 1.00 0.00 C ATOM 145 C ALA A 11 0.816 0.277 12.100 1.00 0.00 C ATOM 146 O ALA A 11 0.997 -0.316 13.163 1.00 0.00 O ATOM 147 CB ALA A 11 1.915 2.272 13.119 1.00 0.00 C ATOM 0 H ALA A 11 1.216 2.865 10.175 1.00 0.00 H new ATOM 0 HA ALA A 11 2.461 1.354 11.246 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.526 1.602 13.724 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.475 3.184 12.911 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.004 2.522 13.662 1.00 0.00 H new ATOM 153 N SER A 12 -0.005 -0.172 11.155 1.00 0.00 N ATOM 154 CA SER A 12 -0.753 -1.414 11.333 1.00 0.00 C ATOM 155 C SER A 12 -1.849 -1.241 12.381 1.00 0.00 C ATOM 156 O SER A 12 -2.398 -2.218 12.890 1.00 0.00 O ATOM 157 CB SER A 12 0.196 -2.537 11.762 1.00 0.00 C ATOM 158 OG SER A 12 0.270 -2.570 13.182 1.00 0.00 O ATOM 0 H SER A 12 -0.169 0.300 10.266 1.00 0.00 H new ATOM 0 HA SER A 12 -1.218 -1.673 10.382 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.160 -3.495 11.382 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.187 -2.374 11.338 1.00 0.00 H new ATOM 0 HG SER A 12 0.587 -1.704 13.513 1.00 0.00 H new ATOM 164 N LEU A 13 -2.161 0.010 12.692 1.00 0.00 N ATOM 165 CA LEU A 13 -3.192 0.320 13.678 1.00 0.00 C ATOM 166 C LEU A 13 -2.904 -0.364 15.016 1.00 0.00 C ATOM 167 O LEU A 13 -3.653 -1.243 15.443 1.00 0.00 O ATOM 168 CB LEU A 13 -4.559 -0.139 13.149 1.00 0.00 C ATOM 169 CG LEU A 13 -5.700 0.541 13.938 1.00 0.00 C ATOM 170 CD1 LEU A 13 -6.039 1.902 13.316 1.00 0.00 C ATOM 171 CD2 LEU A 13 -6.954 -0.343 13.898 1.00 0.00 C ATOM 0 H LEU A 13 -1.716 0.828 12.276 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.197 1.398 13.841 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.646 0.104 12.090 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.644 -1.222 13.236 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.373 0.682 14.968 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.845 2.370 13.882 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.158 2.543 13.341 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.356 1.761 12.283 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.757 0.139 14.455 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.265 -0.486 12.863 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.731 -1.311 14.347 1.00 0.00 H new ATOM 183 N PRO A 14 -1.843 0.021 15.687 1.00 0.00 N ATOM 184 CA PRO A 14 -1.461 -0.560 16.998 1.00 0.00 C ATOM 185 C PRO A 14 -2.011 0.259 18.170 1.00 0.00 C ATOM 186 O PRO A 14 -2.959 -0.153 18.841 1.00 0.00 O ATOM 187 CB PRO A 14 0.071 -0.500 16.948 1.00 0.00 C ATOM 188 CG PRO A 14 0.402 0.690 16.074 1.00 0.00 C ATOM 189 CD PRO A 14 -0.874 1.049 15.277 1.00 0.00 C ATOM 0 HA PRO A 14 -1.858 -1.563 17.155 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.492 -0.382 17.947 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.486 -1.419 16.533 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.725 1.535 16.682 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.223 0.453 15.397 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.228 2.051 15.518 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.695 1.024 14.202 1.00 0.00 H new ATOM 197 N LEU A 15 -1.409 1.421 18.400 1.00 0.00 N ATOM 198 CA LEU A 15 -1.832 2.305 19.480 1.00 0.00 C ATOM 199 C LEU A 15 -3.253 2.797 19.235 1.00 0.00 C ATOM 200 O LEU A 15 -4.048 2.926 20.166 1.00 0.00 O ATOM 201 CB LEU A 15 -0.885 3.506 19.574 1.00 0.00 C ATOM 202 CG LEU A 15 0.504 3.054 20.050 1.00 0.00 C ATOM 203 CD1 LEU A 15 1.503 4.196 19.839 1.00 0.00 C ATOM 204 CD2 LEU A 15 0.469 2.674 21.543 1.00 0.00 C ATOM 0 H LEU A 15 -0.625 1.773 17.851 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.805 1.747 20.416 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.804 3.991 18.601 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.291 4.245 20.265 1.00 0.00 H new ATOM 0 HG LEU A 15 0.807 2.179 19.475 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.491 3.882 20.175 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.544 4.452 18.780 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.185 5.068 20.411 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.462 2.357 21.861 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.158 3.538 22.131 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.238 1.859 21.694 1.00 0.00 H new ATOM 216 N LEU A 16 -3.561 3.079 17.975 1.00 0.00 N ATOM 217 CA LEU A 16 -4.885 3.570 17.613 1.00 0.00 C ATOM 218 C LEU A 16 -5.946 2.542 17.984 1.00 0.00 C ATOM 219 O LEU A 16 -7.015 2.894 18.482 1.00 0.00 O ATOM 220 CB LEU A 16 -4.945 3.830 16.106 1.00 0.00 C ATOM 221 CG LEU A 16 -4.015 4.991 15.730 1.00 0.00 C ATOM 222 CD1 LEU A 16 -3.916 5.071 14.205 1.00 0.00 C ATOM 223 CD2 LEU A 16 -4.557 6.323 16.288 1.00 0.00 C ATOM 0 H LEU A 16 -2.917 2.977 17.191 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.075 4.496 18.155 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.654 2.931 15.563 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.968 4.064 15.811 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.029 4.815 16.160 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.257 5.893 13.926 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.513 4.135 13.817 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.907 5.241 13.784 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.884 7.134 16.011 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.547 6.515 15.874 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.624 6.262 17.374 1.00 0.00 H new ATOM 235 N ASN A 17 -5.646 1.273 17.738 1.00 0.00 N ATOM 236 CA ASN A 17 -6.586 0.206 18.053 1.00 0.00 C ATOM 237 C ASN A 17 -6.873 0.173 19.549 1.00 0.00 C ATOM 238 O ASN A 17 -8.020 0.022 19.968 1.00 0.00 O ATOM 239 CB ASN A 17 -6.009 -1.142 17.617 1.00 0.00 C ATOM 240 CG ASN A 17 -6.982 -2.262 17.974 1.00 0.00 C ATOM 241 OD1 ASN A 17 -8.038 -2.006 18.553 1.00 0.00 O ATOM 242 ND2 ASN A 17 -6.684 -3.495 17.672 1.00 0.00 N ATOM 0 H ASN A 17 -4.767 0.960 17.325 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.516 0.396 17.517 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.823 -1.138 16.543 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.050 -1.312 18.106 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.326 -4.249 17.915 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.809 -3.705 17.192 1.00 0.00 H new ATOM 249 N VAL A 18 -5.824 0.328 20.351 1.00 0.00 N ATOM 250 CA VAL A 18 -5.976 0.327 21.802 1.00 0.00 C ATOM 251 C VAL A 18 -6.800 1.530 22.242 1.00 0.00 C ATOM 252 O VAL A 18 -7.707 1.412 23.067 1.00 0.00 O ATOM 253 CB VAL A 18 -4.602 0.368 22.473 1.00 0.00 C ATOM 254 CG1 VAL A 18 -4.777 0.469 23.990 1.00 0.00 C ATOM 255 CG2 VAL A 18 -3.830 -0.909 22.132 1.00 0.00 C ATOM 0 H VAL A 18 -4.866 0.455 20.024 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.491 -0.586 22.100 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.048 1.235 22.113 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.798 0.498 24.468 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.327 1.378 24.233 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.331 -0.397 24.351 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.851 -0.881 22.610 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.384 -1.776 22.491 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.705 -0.981 21.052 1.00 0.00 H new ATOM 265 N ILE A 19 -6.477 2.688 21.679 1.00 0.00 N ATOM 266 CA ILE A 19 -7.190 3.915 22.009 1.00 0.00 C ATOM 267 C ILE A 19 -8.646 3.802 21.572 1.00 0.00 C ATOM 268 O ILE A 19 -9.558 4.191 22.302 1.00 0.00 O ATOM 269 CB ILE A 19 -6.529 5.105 21.304 1.00 0.00 C ATOM 270 CG1 ILE A 19 -5.140 5.329 21.898 1.00 0.00 C ATOM 271 CG2 ILE A 19 -7.377 6.363 21.510 1.00 0.00 C ATOM 272 CD1 ILE A 19 -4.362 6.317 21.025 1.00 0.00 C ATOM 0 H ILE A 19 -5.729 2.803 20.995 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.152 4.070 23.087 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.447 4.897 20.237 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.226 5.715 22.914 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.603 4.382 21.961 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.904 7.207 21.008 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -8.372 6.204 21.093 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.460 6.575 22.576 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.371 6.476 21.450 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.264 5.913 20.017 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.896 7.266 20.985 1.00 0.00 H new ATOM 284 N ALA A 20 -8.850 3.269 20.374 1.00 0.00 N ATOM 285 CA ALA A 20 -10.199 3.106 19.841 1.00 0.00 C ATOM 286 C ALA A 20 -10.946 2.015 20.602 1.00 0.00 C ATOM 287 O ALA A 20 -12.149 2.130 20.840 1.00 0.00 O ATOM 288 CB ALA A 20 -10.135 2.745 18.357 1.00 0.00 C ATOM 0 H ALA A 20 -8.106 2.944 19.756 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.734 4.048 19.961 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.146 2.625 17.968 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.628 3.540 17.811 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.586 1.812 18.233 1.00 0.00 H new HETATM 294 N NH2 A 21 -10.300 0.955 21.003 1.00 0.00 N TER 297 NH2 A 21