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 -160:sc= -0.4 USER MOD Single : A 17 ASN : amide:sc= -2.24! C(o=-2.2!,f=-5!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.974 -8.109 0.432 1.00 0.00 C HETATM 2 O ACE A 0 5.797 -8.154 -0.786 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.328 -7.727 1.014 1.00 0.00 C HETATM 0 H1 ACE A 0 7.220 -6.835 1.631 1.00 0.00 H new HETATM 0 H2 ACE A 0 7.706 -8.547 1.624 1.00 0.00 H new HETATM 0 H3 ACE A 0 8.028 -7.525 0.204 1.00 0.00 H new ATOM 7 N LEU A 1 5.019 -8.378 1.313 1.00 0.00 N ATOM 8 CA LEU A 1 3.678 -8.749 0.884 1.00 0.00 C ATOM 9 C LEU A 1 3.036 -7.602 0.112 1.00 0.00 C ATOM 10 O LEU A 1 2.354 -7.816 -0.890 1.00 0.00 O ATOM 11 CB LEU A 1 2.815 -9.088 2.101 1.00 0.00 C ATOM 12 CG LEU A 1 3.303 -10.391 2.753 1.00 0.00 C ATOM 13 CD1 LEU A 1 2.614 -10.554 4.112 1.00 0.00 C ATOM 14 CD2 LEU A 1 2.975 -11.605 1.859 1.00 0.00 C ATOM 0 H LEU A 1 5.148 -8.346 2.324 1.00 0.00 H new ATOM 0 HA LEU A 1 3.749 -9.622 0.235 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.857 -8.273 2.824 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.773 -9.192 1.799 1.00 0.00 H new ATOM 0 HG LEU A 1 4.384 -10.341 2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.953 -11.476 4.584 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.864 -9.707 4.751 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.534 -10.595 3.970 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.329 -12.517 2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.897 -11.668 1.712 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.467 -11.489 0.893 1.00 0.00 H new ATOM 26 N GLY A 2 3.256 -6.379 0.596 1.00 0.00 N ATOM 27 CA GLY A 2 2.694 -5.182 -0.037 1.00 0.00 C ATOM 28 C GLY A 2 1.813 -4.434 0.950 1.00 0.00 C ATOM 29 O GLY A 2 1.445 -3.279 0.729 1.00 0.00 O ATOM 0 H GLY A 2 3.820 -6.190 1.425 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.498 -4.533 -0.383 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.112 -5.464 -0.914 1.00 0.00 H new ATOM 33 N LEU A 3 1.484 -5.109 2.039 1.00 0.00 N ATOM 34 CA LEU A 3 0.645 -4.530 3.080 1.00 0.00 C ATOM 35 C LEU A 3 1.343 -3.341 3.733 1.00 0.00 C ATOM 36 O LEU A 3 0.707 -2.346 4.077 1.00 0.00 O ATOM 37 CB LEU A 3 0.336 -5.590 4.136 1.00 0.00 C ATOM 38 CG LEU A 3 -0.216 -6.848 3.454 1.00 0.00 C ATOM 39 CD1 LEU A 3 -0.455 -7.930 4.512 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.541 -6.520 2.744 1.00 0.00 C ATOM 0 H LEU A 3 1.787 -6.065 2.227 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.284 -4.182 2.628 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.239 -5.834 4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.389 -5.204 4.852 1.00 0.00 H new ATOM 0 HG LEU A 3 0.503 -7.206 2.717 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.848 -8.827 4.033 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.486 -8.166 5.010 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.173 -7.567 5.247 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.927 -7.418 2.262 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.266 -6.160 3.474 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.370 -5.749 1.992 1.00 0.00 H new ATOM 52 N LEU A 4 2.654 -3.462 3.908 1.00 0.00 N ATOM 53 CA LEU A 4 3.439 -2.400 4.529 1.00 0.00 C ATOM 54 C LEU A 4 3.371 -1.119 3.705 1.00 0.00 C ATOM 55 O LEU A 4 3.304 -0.024 4.261 1.00 0.00 O ATOM 56 CB LEU A 4 4.897 -2.838 4.676 1.00 0.00 C ATOM 57 CG LEU A 4 5.008 -3.947 5.733 1.00 0.00 C ATOM 58 CD1 LEU A 4 6.426 -4.528 5.701 1.00 0.00 C ATOM 59 CD2 LEU A 4 4.704 -3.385 7.141 1.00 0.00 C ATOM 0 H LEU A 4 3.195 -4.281 3.630 1.00 0.00 H new ATOM 0 HA LEU A 4 3.019 -2.203 5.515 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.276 -3.197 3.719 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.514 -1.987 4.964 1.00 0.00 H new ATOM 0 HG LEU A 4 4.282 -4.729 5.510 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.513 -5.316 6.449 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.628 -4.941 4.713 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.147 -3.740 5.919 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.787 -4.184 7.878 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.417 -2.596 7.380 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.693 -2.978 7.160 1.00 0.00 H new ATOM 71 N SER A 5 3.396 -1.254 2.384 1.00 0.00 N ATOM 72 CA SER A 5 3.339 -0.080 1.522 1.00 0.00 C ATOM 73 C SER A 5 2.077 0.726 1.816 1.00 0.00 C ATOM 74 O SER A 5 2.131 1.949 1.946 1.00 0.00 O ATOM 75 CB SER A 5 3.346 -0.509 0.056 1.00 0.00 C ATOM 76 OG SER A 5 4.551 -1.211 -0.223 1.00 0.00 O ATOM 0 H SER A 5 3.454 -2.147 1.894 1.00 0.00 H new ATOM 0 HA SER A 5 4.212 0.542 1.718 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.485 -1.144 -0.153 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.262 0.364 -0.591 1.00 0.00 H new ATOM 0 HG SER A 5 4.558 -1.489 -1.163 1.00 0.00 H new ATOM 82 N TYR A 6 0.949 0.034 1.937 1.00 0.00 N ATOM 83 CA TYR A 6 -0.311 0.703 2.238 1.00 0.00 C ATOM 84 C TYR A 6 -0.301 1.231 3.670 1.00 0.00 C ATOM 85 O TYR A 6 -0.781 2.330 3.945 1.00 0.00 O ATOM 86 CB TYR A 6 -1.484 -0.263 2.054 1.00 0.00 C ATOM 87 CG TYR A 6 -1.575 -0.675 0.604 1.00 0.00 C ATOM 88 CD1 TYR A 6 -2.062 0.227 -0.351 1.00 0.00 C ATOM 89 CD2 TYR A 6 -1.175 -1.959 0.210 1.00 0.00 C ATOM 90 CE1 TYR A 6 -2.149 -0.153 -1.695 1.00 0.00 C ATOM 91 CE2 TYR A 6 -1.263 -2.340 -1.134 1.00 0.00 C ATOM 92 CZ TYR A 6 -1.748 -1.437 -2.087 1.00 0.00 C ATOM 93 OH TYR A 6 -1.834 -1.813 -3.413 1.00 0.00 O ATOM 0 H TYR A 6 0.881 -0.978 1.833 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.428 1.540 1.550 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.348 -1.141 2.685 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.413 0.213 2.367 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.371 1.217 -0.050 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.798 -2.656 0.944 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.525 0.543 -2.430 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.957 -3.331 -1.436 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.515 -2.734 -3.513 1.00 0.00 H new ATOM 103 N GLY A 7 0.255 0.429 4.581 1.00 0.00 N ATOM 104 CA GLY A 7 0.337 0.801 5.995 1.00 0.00 C ATOM 105 C GLY A 7 1.748 1.247 6.355 1.00 0.00 C ATOM 106 O GLY A 7 2.229 0.999 7.460 1.00 0.00 O ATOM 0 H GLY A 7 0.656 -0.484 4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.368 1.605 6.206 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.049 -0.047 6.616 1.00 0.00 H new ATOM 110 N ALA A 8 2.409 1.899 5.407 1.00 0.00 N ATOM 111 CA ALA A 8 3.771 2.372 5.622 1.00 0.00 C ATOM 112 C ALA A 8 3.836 3.331 6.808 1.00 0.00 C ATOM 113 O ALA A 8 4.850 3.400 7.501 1.00 0.00 O ATOM 114 CB ALA A 8 4.282 3.080 4.365 1.00 0.00 C ATOM 0 H ALA A 8 2.027 2.112 4.486 1.00 0.00 H new ATOM 0 HA ALA A 8 4.400 1.508 5.838 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.300 3.431 4.533 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.272 2.384 3.526 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.638 3.930 4.139 1.00 0.00 H new ATOM 120 N GLY A 9 2.754 4.071 7.038 1.00 0.00 N ATOM 121 CA GLY A 9 2.716 5.020 8.148 1.00 0.00 C ATOM 122 C GLY A 9 1.282 5.292 8.580 1.00 0.00 C ATOM 123 O GLY A 9 1.013 5.544 9.754 1.00 0.00 O ATOM 0 H GLY A 9 1.902 4.033 6.479 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.285 4.625 8.990 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.194 5.953 7.850 1.00 0.00 H new ATOM 127 N VAL A 10 0.366 5.242 7.625 1.00 0.00 N ATOM 128 CA VAL A 10 -1.037 5.485 7.914 1.00 0.00 C ATOM 129 C VAL A 10 -1.578 4.436 8.881 1.00 0.00 C ATOM 130 O VAL A 10 -2.346 4.755 9.791 1.00 0.00 O ATOM 131 CB VAL A 10 -1.843 5.462 6.616 1.00 0.00 C ATOM 132 CG1 VAL A 10 -1.362 6.582 5.693 1.00 0.00 C ATOM 133 CG2 VAL A 10 -1.661 4.113 5.914 1.00 0.00 C ATOM 0 H VAL A 10 0.569 5.036 6.647 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.131 6.465 8.381 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.898 5.608 6.849 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.938 6.564 4.768 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.499 7.544 6.187 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.306 6.438 5.466 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.238 4.103 4.989 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.606 3.961 5.685 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.009 3.313 6.567 1.00 0.00 H new ATOM 143 N ALA A 11 -1.171 3.186 8.686 1.00 0.00 N ATOM 144 CA ALA A 11 -1.620 2.101 9.552 1.00 0.00 C ATOM 145 C ALA A 11 -0.859 2.125 10.873 1.00 0.00 C ATOM 146 O ALA A 11 -0.750 1.107 11.556 1.00 0.00 O ATOM 147 CB ALA A 11 -1.394 0.756 8.863 1.00 0.00 C ATOM 0 H ALA A 11 -0.535 2.900 7.941 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.683 2.236 9.750 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.732 -0.049 9.516 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.956 0.726 7.930 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.332 0.630 8.651 1.00 0.00 H new ATOM 153 N SER A 12 -0.325 3.294 11.224 1.00 0.00 N ATOM 154 CA SER A 12 0.436 3.451 12.466 1.00 0.00 C ATOM 155 C SER A 12 -0.377 4.211 13.508 1.00 0.00 C ATOM 156 O SER A 12 0.179 4.961 14.309 1.00 0.00 O ATOM 157 CB SER A 12 1.734 4.207 12.189 1.00 0.00 C ATOM 158 OG SER A 12 2.355 3.667 11.030 1.00 0.00 O ATOM 0 H SER A 12 -0.404 4.146 10.668 1.00 0.00 H new ATOM 0 HA SER A 12 0.663 2.458 12.853 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.527 5.267 12.044 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.404 4.128 13.045 1.00 0.00 H new ATOM 0 HG SER A 12 3.304 3.910 11.024 1.00 0.00 H new ATOM 164 N LEU A 13 -1.691 4.009 13.498 1.00 0.00 N ATOM 165 CA LEU A 13 -2.561 4.680 14.459 1.00 0.00 C ATOM 166 C LEU A 13 -3.937 3.999 14.531 1.00 0.00 C ATOM 167 O LEU A 13 -4.430 3.723 15.625 1.00 0.00 O ATOM 168 CB LEU A 13 -2.712 6.186 14.098 1.00 0.00 C ATOM 169 CG LEU A 13 -2.484 7.075 15.340 1.00 0.00 C ATOM 170 CD1 LEU A 13 -0.986 7.200 15.648 1.00 0.00 C ATOM 171 CD2 LEU A 13 -3.057 8.473 15.080 1.00 0.00 C ATOM 0 H LEU A 13 -2.173 3.393 12.843 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.099 4.604 15.443 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.997 6.451 13.320 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.707 6.369 13.692 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.985 6.615 16.192 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.846 7.830 16.526 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.571 6.211 15.841 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.475 7.648 14.795 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.896 9.101 15.956 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.557 8.917 14.219 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.126 8.397 14.879 1.00 0.00 H new ATOM 183 N PRO A 14 -4.575 3.733 13.411 1.00 0.00 N ATOM 184 CA PRO A 14 -5.924 3.084 13.405 1.00 0.00 C ATOM 185 C PRO A 14 -5.905 1.723 14.103 1.00 0.00 C ATOM 186 O PRO A 14 -6.733 1.446 14.972 1.00 0.00 O ATOM 187 CB PRO A 14 -6.264 2.948 11.906 1.00 0.00 C ATOM 188 CG PRO A 14 -5.391 3.951 11.223 1.00 0.00 C ATOM 189 CD PRO A 14 -4.105 3.993 12.038 1.00 0.00 C ATOM 0 HA PRO A 14 -6.666 3.666 13.952 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.064 1.939 11.545 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.319 3.150 11.720 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.192 3.661 10.191 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.868 4.930 11.192 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.392 3.239 11.706 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.607 4.960 11.958 1.00 0.00 H new ATOM 197 N LEU A 15 -4.945 0.887 13.720 1.00 0.00 N ATOM 198 CA LEU A 15 -4.814 -0.437 14.316 1.00 0.00 C ATOM 199 C LEU A 15 -4.450 -0.319 15.792 1.00 0.00 C ATOM 200 O LEU A 15 -4.973 -1.050 16.633 1.00 0.00 O ATOM 201 CB LEU A 15 -3.730 -1.234 13.582 1.00 0.00 C ATOM 202 CG LEU A 15 -4.186 -1.565 12.155 1.00 0.00 C ATOM 203 CD1 LEU A 15 -2.987 -2.083 11.354 1.00 0.00 C ATOM 204 CD2 LEU A 15 -5.292 -2.640 12.171 1.00 0.00 C ATOM 0 H LEU A 15 -4.251 1.101 13.004 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.768 -0.956 14.227 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.805 -0.659 13.551 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.515 -2.154 14.125 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.586 -0.662 11.694 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.303 -2.321 10.338 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.212 -1.317 11.323 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.592 -2.980 11.830 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.601 -2.860 11.149 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.910 -3.548 12.638 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.148 -2.273 12.738 1.00 0.00 H new ATOM 216 N LEU A 16 -3.544 0.604 16.092 1.00 0.00 N ATOM 217 CA LEU A 16 -3.101 0.817 17.464 1.00 0.00 C ATOM 218 C LEU A 16 -4.258 1.293 18.336 1.00 0.00 C ATOM 219 O LEU A 16 -4.394 0.874 19.486 1.00 0.00 O ATOM 220 CB LEU A 16 -1.979 1.858 17.491 1.00 0.00 C ATOM 221 CG LEU A 16 -0.885 1.471 16.489 1.00 0.00 C ATOM 222 CD1 LEU A 16 0.225 2.523 16.523 1.00 0.00 C ATOM 223 CD2 LEU A 16 -0.304 0.095 16.848 1.00 0.00 C ATOM 0 H LEU A 16 -3.103 1.216 15.405 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.732 -0.130 17.858 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.378 2.842 17.245 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.558 1.926 18.494 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.314 1.422 15.488 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.005 2.252 15.812 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.187 3.496 16.256 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.649 2.572 17.526 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.472 -0.171 16.130 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.125 0.131 17.849 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.096 -0.653 16.819 1.00 0.00 H new ATOM 235 N ASN A 17 -5.085 2.175 17.785 1.00 0.00 N ATOM 236 CA ASN A 17 -6.222 2.706 18.526 1.00 0.00 C ATOM 237 C ASN A 17 -7.194 1.586 18.885 1.00 0.00 C ATOM 238 O ASN A 17 -7.720 1.543 19.996 1.00 0.00 O ATOM 239 CB ASN A 17 -6.941 3.765 17.688 1.00 0.00 C ATOM 240 CG ASN A 17 -8.107 4.355 18.475 1.00 0.00 C ATOM 241 OD1 ASN A 17 -8.652 3.703 19.366 1.00 0.00 O ATOM 242 ND2 ASN A 17 -8.523 5.562 18.198 1.00 0.00 N ATOM 0 H ASN A 17 -4.990 2.535 16.835 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.856 3.161 19.446 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.243 4.555 17.410 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.305 3.321 16.762 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.301 5.966 18.720 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.070 6.101 17.460 1.00 0.00 H new ATOM 249 N VAL A 18 -7.423 0.680 17.940 1.00 0.00 N ATOM 250 CA VAL A 18 -8.329 -0.437 18.176 1.00 0.00 C ATOM 251 C VAL A 18 -7.785 -1.325 19.290 1.00 0.00 C ATOM 252 O VAL A 18 -8.512 -1.705 20.208 1.00 0.00 O ATOM 253 CB VAL A 18 -8.496 -1.256 16.894 1.00 0.00 C ATOM 254 CG1 VAL A 18 -9.339 -2.503 17.183 1.00 0.00 C ATOM 255 CG2 VAL A 18 -9.196 -0.402 15.831 1.00 0.00 C ATOM 0 H VAL A 18 -6.998 0.697 17.013 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.300 -0.045 18.477 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.515 -1.561 16.530 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.456 -3.083 16.268 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.841 -3.112 17.938 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.320 -2.202 17.549 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.316 -0.984 14.917 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.176 -0.096 16.197 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -8.595 0.483 15.621 1.00 0.00 H new ATOM 265 N ILE A 19 -6.497 -1.640 19.205 1.00 0.00 N ATOM 266 CA ILE A 19 -5.854 -2.472 20.212 1.00 0.00 C ATOM 267 C ILE A 19 -5.864 -1.756 21.556 1.00 0.00 C ATOM 268 O ILE A 19 -6.146 -2.357 22.593 1.00 0.00 O ATOM 269 CB ILE A 19 -4.410 -2.770 19.796 1.00 0.00 C ATOM 270 CG1 ILE A 19 -4.417 -3.659 18.552 1.00 0.00 C ATOM 271 CG2 ILE A 19 -3.679 -3.491 20.933 1.00 0.00 C ATOM 272 CD1 ILE A 19 -3.008 -3.722 17.957 1.00 0.00 C ATOM 0 H ILE A 19 -5.881 -1.333 18.452 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.402 -3.410 20.301 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.897 -1.834 19.577 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.758 -4.661 18.811 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.116 -3.265 17.815 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.653 -3.700 20.631 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.674 -2.859 21.821 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.189 -4.428 21.157 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.015 -4.356 17.071 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.684 -2.718 17.682 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.320 -4.137 18.694 1.00 0.00 H new ATOM 284 N ALA A 20 -5.549 -0.465 21.527 1.00 0.00 N ATOM 285 CA ALA A 20 -5.519 0.339 22.744 1.00 0.00 C ATOM 286 C ALA A 20 -6.916 0.848 23.083 1.00 0.00 C ATOM 287 O ALA A 20 -7.122 1.458 24.132 1.00 0.00 O ATOM 288 CB ALA A 20 -4.575 1.529 22.560 1.00 0.00 C ATOM 0 H ALA A 20 -5.311 0.046 20.677 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.162 -0.287 23.562 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.558 2.124 23.473 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.570 1.166 22.345 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.924 2.145 21.731 1.00 0.00 H new HETATM 294 N NH2 A 21 -7.897 0.633 22.249 1.00 0.00 N TER 297 NH2 A 21