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= -0.0566 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0155 USER MOD Single : A 17 ASN : amide:sc= -2.05! C(o=-2!,f=-4.1!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.947 -3.019 -2.986 1.00 0.00 C HETATM 2 O ACE A 0 6.929 -3.619 -2.550 1.00 0.00 O HETATM 3 CH3 ACE A 0 5.899 -1.495 -2.983 1.00 0.00 C HETATM 0 H1 ACE A 0 5.788 -1.132 -4.005 1.00 0.00 H new HETATM 0 H2 ACE A 0 5.052 -1.159 -2.385 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.823 -1.103 -2.557 1.00 0.00 H new ATOM 7 N LEU A 1 4.878 -3.641 -3.476 1.00 0.00 N ATOM 8 CA LEU A 1 4.811 -5.099 -3.529 1.00 0.00 C ATOM 9 C LEU A 1 5.303 -5.705 -2.217 1.00 0.00 C ATOM 10 O LEU A 1 5.790 -6.835 -2.187 1.00 0.00 O ATOM 11 CB LEU A 1 5.675 -5.610 -4.686 1.00 0.00 C ATOM 12 CG LEU A 1 5.089 -5.152 -6.032 1.00 0.00 C ATOM 13 CD1 LEU A 1 6.103 -5.453 -7.138 1.00 0.00 C ATOM 14 CD2 LEU A 1 3.772 -5.901 -6.330 1.00 0.00 C ATOM 0 H LEU A 1 4.053 -3.164 -3.839 1.00 0.00 H new ATOM 0 HA LEU A 1 3.774 -5.397 -3.685 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.694 -5.238 -4.580 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.728 -6.698 -4.656 1.00 0.00 H new ATOM 0 HG LEU A 1 4.881 -4.083 -5.988 1.00 0.00 H new ATOM 0 HD11 LEU A 1 5.699 -5.133 -8.099 1.00 0.00 H new ATOM 0 HD12 LEU A 1 7.030 -4.917 -6.937 1.00 0.00 H new ATOM 0 HD13 LEU A 1 6.302 -6.524 -7.167 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.371 -5.565 -7.286 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.965 -6.973 -6.374 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.049 -5.695 -5.540 1.00 0.00 H new ATOM 26 N GLY A 2 5.166 -4.941 -1.134 1.00 0.00 N ATOM 27 CA GLY A 2 5.591 -5.397 0.192 1.00 0.00 C ATOM 28 C GLY A 2 4.615 -4.910 1.256 1.00 0.00 C ATOM 29 O GLY A 2 5.012 -4.551 2.364 1.00 0.00 O ATOM 0 H GLY A 2 4.764 -4.003 -1.147 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.646 -6.485 0.210 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.592 -5.024 0.409 1.00 0.00 H new ATOM 33 N LEU A 3 3.334 -4.895 0.901 1.00 0.00 N ATOM 34 CA LEU A 3 2.301 -4.440 1.822 1.00 0.00 C ATOM 35 C LEU A 3 2.716 -3.125 2.473 1.00 0.00 C ATOM 36 O LEU A 3 2.155 -2.717 3.491 1.00 0.00 O ATOM 37 CB LEU A 3 2.063 -5.492 2.909 1.00 0.00 C ATOM 38 CG LEU A 3 1.625 -6.820 2.278 1.00 0.00 C ATOM 39 CD1 LEU A 3 1.487 -7.873 3.381 1.00 0.00 C ATOM 40 CD2 LEU A 3 0.270 -6.645 1.561 1.00 0.00 C ATOM 0 H LEU A 3 2.989 -5.191 -0.012 1.00 0.00 H new ATOM 0 HA LEU A 3 1.380 -4.287 1.259 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.975 -5.640 3.488 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.299 -5.142 3.603 1.00 0.00 H new ATOM 0 HG LEU A 3 2.371 -7.138 1.550 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.176 -8.821 2.942 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.446 -8.003 3.882 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.741 -7.546 4.105 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.032 -7.593 1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.484 -6.325 2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.367 -5.892 0.779 1.00 0.00 H new ATOM 52 N LEU A 4 3.704 -2.467 1.877 1.00 0.00 N ATOM 53 CA LEU A 4 4.196 -1.198 2.398 1.00 0.00 C ATOM 54 C LEU A 4 3.101 -0.136 2.357 1.00 0.00 C ATOM 55 O LEU A 4 2.943 0.641 3.297 1.00 0.00 O ATOM 56 CB LEU A 4 5.395 -0.734 1.566 1.00 0.00 C ATOM 57 CG LEU A 4 6.603 -1.645 1.829 1.00 0.00 C ATOM 58 CD1 LEU A 4 7.680 -1.371 0.775 1.00 0.00 C ATOM 59 CD2 LEU A 4 7.179 -1.400 3.241 1.00 0.00 C ATOM 0 H LEU A 4 4.179 -2.791 1.034 1.00 0.00 H new ATOM 0 HA LEU A 4 4.500 -1.341 3.435 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.141 -0.751 0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.645 0.297 1.817 1.00 0.00 H new ATOM 0 HG LEU A 4 6.280 -2.684 1.768 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.540 -2.015 0.957 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.278 -1.575 -0.217 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.990 -0.328 0.834 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.034 -2.057 3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.497 -0.361 3.329 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.413 -1.609 3.988 1.00 0.00 H new ATOM 71 N SER A 5 2.353 -0.115 1.257 1.00 0.00 N ATOM 72 CA SER A 5 1.273 0.851 1.092 1.00 0.00 C ATOM 73 C SER A 5 0.188 0.633 2.143 1.00 0.00 C ATOM 74 O SER A 5 -0.299 1.584 2.752 1.00 0.00 O ATOM 75 CB SER A 5 0.677 0.716 -0.308 1.00 0.00 C ATOM 76 OG SER A 5 0.185 -0.607 -0.490 1.00 0.00 O ATOM 0 H SER A 5 2.475 -0.753 0.471 1.00 0.00 H new ATOM 0 HA SER A 5 1.678 1.855 1.221 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.130 1.437 -0.442 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.434 0.940 -1.060 1.00 0.00 H new ATOM 0 HG SER A 5 -0.199 -0.693 -1.388 1.00 0.00 H new ATOM 82 N TYR A 6 -0.183 -0.626 2.352 1.00 0.00 N ATOM 83 CA TYR A 6 -1.205 -0.953 3.338 1.00 0.00 C ATOM 84 C TYR A 6 -0.693 -0.658 4.745 1.00 0.00 C ATOM 85 O TYR A 6 -1.420 -0.134 5.590 1.00 0.00 O ATOM 86 CB TYR A 6 -1.587 -2.431 3.222 1.00 0.00 C ATOM 87 CG TYR A 6 -2.364 -2.649 1.946 1.00 0.00 C ATOM 88 CD1 TYR A 6 -3.749 -2.448 1.931 1.00 0.00 C ATOM 89 CD2 TYR A 6 -1.700 -3.051 0.781 1.00 0.00 C ATOM 90 CE1 TYR A 6 -4.470 -2.647 0.749 1.00 0.00 C ATOM 91 CE2 TYR A 6 -2.422 -3.251 -0.401 1.00 0.00 C ATOM 92 CZ TYR A 6 -3.809 -3.049 -0.417 1.00 0.00 C ATOM 93 OH TYR A 6 -4.523 -3.240 -1.583 1.00 0.00 O ATOM 0 H TYR A 6 0.205 -1.429 1.857 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.086 -0.340 3.148 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.691 -3.051 3.225 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.186 -2.732 4.082 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.260 -2.140 2.831 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.631 -3.207 0.794 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.538 -2.490 0.736 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.911 -3.561 -1.300 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.913 -3.517 -2.298 1.00 0.00 H new ATOM 103 N GLY A 7 0.570 -0.992 4.989 1.00 0.00 N ATOM 104 CA GLY A 7 1.175 -0.751 6.290 1.00 0.00 C ATOM 105 C GLY A 7 1.267 0.743 6.556 1.00 0.00 C ATOM 106 O GLY A 7 1.145 1.194 7.695 1.00 0.00 O ATOM 0 H GLY A 7 1.190 -1.428 4.306 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.583 -1.231 7.069 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.169 -1.196 6.325 1.00 0.00 H new ATOM 110 N ALA A 8 1.494 1.506 5.493 1.00 0.00 N ATOM 111 CA ALA A 8 1.612 2.950 5.616 1.00 0.00 C ATOM 112 C ALA A 8 0.343 3.535 6.231 1.00 0.00 C ATOM 113 O ALA A 8 0.367 4.613 6.822 1.00 0.00 O ATOM 114 CB ALA A 8 1.848 3.576 4.241 1.00 0.00 C ATOM 0 H ALA A 8 1.599 1.150 4.543 1.00 0.00 H new ATOM 0 HA ALA A 8 2.459 3.174 6.265 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.935 4.658 4.344 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.767 3.177 3.813 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.010 3.340 3.585 1.00 0.00 H new ATOM 120 N GLY A 9 -0.765 2.810 6.080 1.00 0.00 N ATOM 121 CA GLY A 9 -2.051 3.250 6.623 1.00 0.00 C ATOM 122 C GLY A 9 -2.339 2.564 7.950 1.00 0.00 C ATOM 123 O GLY A 9 -2.503 3.219 8.981 1.00 0.00 O ATOM 0 H GLY A 9 -0.799 1.917 5.587 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.042 4.331 6.762 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.847 3.026 5.912 1.00 0.00 H new ATOM 127 N VAL A 10 -2.392 1.238 7.914 1.00 0.00 N ATOM 128 CA VAL A 10 -2.657 0.457 9.113 1.00 0.00 C ATOM 129 C VAL A 10 -1.539 0.629 10.133 1.00 0.00 C ATOM 130 O VAL A 10 -1.800 0.793 11.323 1.00 0.00 O ATOM 131 CB VAL A 10 -2.799 -1.025 8.748 1.00 0.00 C ATOM 132 CG1 VAL A 10 -2.950 -1.863 10.022 1.00 0.00 C ATOM 133 CG2 VAL A 10 -4.036 -1.216 7.869 1.00 0.00 C ATOM 0 H VAL A 10 -2.255 0.683 7.069 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.586 0.815 9.556 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.909 -1.347 8.207 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.050 -2.915 9.756 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.070 -1.730 10.651 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.837 -1.540 10.567 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.138 -2.270 7.609 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.922 -0.889 8.412 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.930 -0.626 6.959 1.00 0.00 H new ATOM 143 N ALA A 11 -0.295 0.584 9.664 1.00 0.00 N ATOM 144 CA ALA A 11 0.852 0.720 10.551 1.00 0.00 C ATOM 145 C ALA A 11 0.781 -0.326 11.658 1.00 0.00 C ATOM 146 O ALA A 11 1.151 -0.066 12.803 1.00 0.00 O ATOM 147 CB ALA A 11 0.893 2.122 11.163 1.00 0.00 C ATOM 0 H ALA A 11 -0.058 0.455 8.680 1.00 0.00 H new ATOM 0 HA ALA A 11 1.761 0.566 9.969 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.756 2.206 11.823 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.970 2.864 10.368 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.019 2.296 11.734 1.00 0.00 H new ATOM 153 N SER A 12 0.300 -1.510 11.300 1.00 0.00 N ATOM 154 CA SER A 12 0.173 -2.602 12.258 1.00 0.00 C ATOM 155 C SER A 12 -0.855 -2.263 13.337 1.00 0.00 C ATOM 156 O SER A 12 -0.885 -2.892 14.395 1.00 0.00 O ATOM 157 CB SER A 12 1.527 -2.887 12.912 1.00 0.00 C ATOM 158 OG SER A 12 2.552 -2.777 11.932 1.00 0.00 O ATOM 0 H SER A 12 -0.008 -1.739 10.355 1.00 0.00 H new ATOM 0 HA SER A 12 -0.165 -3.488 11.720 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.707 -2.183 13.725 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.530 -3.886 13.349 1.00 0.00 H new ATOM 0 HG SER A 12 3.422 -2.957 12.347 1.00 0.00 H new ATOM 164 N LEU A 13 -1.697 -1.272 13.056 1.00 0.00 N ATOM 165 CA LEU A 13 -2.724 -0.861 14.008 1.00 0.00 C ATOM 166 C LEU A 13 -2.109 -0.558 15.378 1.00 0.00 C ATOM 167 O LEU A 13 -2.325 -1.296 16.341 1.00 0.00 O ATOM 168 CB LEU A 13 -3.775 -1.976 14.147 1.00 0.00 C ATOM 169 CG LEU A 13 -5.103 -1.399 14.687 1.00 0.00 C ATOM 170 CD1 LEU A 13 -5.964 -0.889 13.524 1.00 0.00 C ATOM 171 CD2 LEU A 13 -5.881 -2.494 15.431 1.00 0.00 C ATOM 0 H LEU A 13 -1.689 -0.743 12.184 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.198 0.047 13.635 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.943 -2.449 13.179 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.407 -2.750 14.820 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.876 -0.577 15.366 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.898 -0.484 13.913 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.425 -0.108 12.988 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.181 -1.712 12.844 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.816 -2.082 15.810 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.096 -3.315 14.748 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.283 -2.863 16.264 1.00 0.00 H new ATOM 183 N PRO A 14 -1.353 0.506 15.483 1.00 0.00 N ATOM 184 CA PRO A 14 -0.699 0.917 16.748 1.00 0.00 C ATOM 185 C PRO A 14 -1.528 1.947 17.526 1.00 0.00 C ATOM 186 O PRO A 14 -2.128 1.634 18.555 1.00 0.00 O ATOM 187 CB PRO A 14 0.615 1.532 16.244 1.00 0.00 C ATOM 188 CG PRO A 14 0.301 2.087 14.870 1.00 0.00 C ATOM 189 CD PRO A 14 -1.025 1.443 14.400 1.00 0.00 C ATOM 0 HA PRO A 14 -0.568 0.092 17.448 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.963 2.318 16.914 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.405 0.783 16.194 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.208 3.172 14.907 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.106 1.860 14.171 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.808 2.189 14.264 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.906 0.929 13.446 1.00 0.00 H new ATOM 197 N LEU A 15 -1.539 3.178 17.028 1.00 0.00 N ATOM 198 CA LEU A 15 -2.275 4.258 17.672 1.00 0.00 C ATOM 199 C LEU A 15 -3.772 3.970 17.651 1.00 0.00 C ATOM 200 O LEU A 15 -4.480 4.227 18.624 1.00 0.00 O ATOM 201 CB LEU A 15 -1.993 5.581 16.955 1.00 0.00 C ATOM 202 CG LEU A 15 -0.526 5.983 17.168 1.00 0.00 C ATOM 203 CD1 LEU A 15 -0.195 7.172 16.259 1.00 0.00 C ATOM 204 CD2 LEU A 15 -0.275 6.364 18.646 1.00 0.00 C ATOM 0 H LEU A 15 -1.045 3.453 16.179 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.947 4.332 18.709 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.201 5.480 15.890 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.653 6.360 17.336 1.00 0.00 H new ATOM 0 HG LEU A 15 0.115 5.138 16.919 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.845 7.463 16.405 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.350 6.888 15.218 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.845 8.011 16.507 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.770 6.646 18.777 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.914 7.204 18.919 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.504 5.511 19.285 1.00 0.00 H new ATOM 216 N LEU A 16 -4.249 3.431 16.535 1.00 0.00 N ATOM 217 CA LEU A 16 -5.664 3.113 16.397 1.00 0.00 C ATOM 218 C LEU A 16 -6.073 2.078 17.442 1.00 0.00 C ATOM 219 O LEU A 16 -7.160 2.156 18.012 1.00 0.00 O ATOM 220 CB LEU A 16 -5.946 2.573 14.986 1.00 0.00 C ATOM 221 CG LEU A 16 -6.086 3.735 13.999 1.00 0.00 C ATOM 222 CD1 LEU A 16 -4.768 4.512 13.929 1.00 0.00 C ATOM 223 CD2 LEU A 16 -6.422 3.184 12.611 1.00 0.00 C ATOM 0 H LEU A 16 -3.681 3.207 15.718 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.246 4.021 16.552 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.137 1.914 14.672 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.859 1.978 14.991 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.882 4.400 14.334 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.870 5.339 13.226 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.524 4.904 14.916 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.971 3.848 13.595 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.522 4.010 11.906 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.624 2.519 12.280 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.360 2.630 12.657 1.00 0.00 H new ATOM 235 N ASN A 17 -5.197 1.110 17.694 1.00 0.00 N ATOM 236 CA ASN A 17 -5.496 0.081 18.680 1.00 0.00 C ATOM 237 C ASN A 17 -5.663 0.715 20.057 1.00 0.00 C ATOM 238 O ASN A 17 -6.583 0.375 20.800 1.00 0.00 O ATOM 239 CB ASN A 17 -4.370 -0.956 18.722 1.00 0.00 C ATOM 240 CG ASN A 17 -4.673 -2.011 19.783 1.00 0.00 C ATOM 241 OD1 ASN A 17 -5.598 -1.847 20.577 1.00 0.00 O ATOM 242 ND2 ASN A 17 -3.938 -3.088 19.850 1.00 0.00 N ATOM 0 H ASN A 17 -4.290 1.018 17.237 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.424 -0.416 18.397 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.264 -1.430 17.746 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.422 -0.467 18.944 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.131 -3.794 20.561 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.171 -3.224 19.191 1.00 0.00 H new ATOM 249 N VAL A 18 -4.778 1.653 20.382 1.00 0.00 N ATOM 250 CA VAL A 18 -4.848 2.345 21.662 1.00 0.00 C ATOM 251 C VAL A 18 -6.133 3.160 21.746 1.00 0.00 C ATOM 252 O VAL A 18 -6.842 3.125 22.752 1.00 0.00 O ATOM 253 CB VAL A 18 -3.644 3.275 21.827 1.00 0.00 C ATOM 254 CG1 VAL A 18 -3.778 4.064 23.131 1.00 0.00 C ATOM 255 CG2 VAL A 18 -2.357 2.447 21.861 1.00 0.00 C ATOM 0 H VAL A 18 -4.009 1.949 19.780 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.839 1.602 22.459 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.607 3.969 20.987 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.919 4.725 23.246 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.692 4.657 23.105 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.818 3.372 23.972 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.500 3.111 21.979 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.394 1.751 22.699 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.259 1.889 20.930 1.00 0.00 H new ATOM 265 N ILE A 19 -6.428 3.891 20.675 1.00 0.00 N ATOM 266 CA ILE A 19 -7.629 4.714 20.627 1.00 0.00 C ATOM 267 C ILE A 19 -8.864 3.823 20.691 1.00 0.00 C ATOM 268 O ILE A 19 -9.821 4.119 21.407 1.00 0.00 O ATOM 269 CB ILE A 19 -7.645 5.535 19.334 1.00 0.00 C ATOM 270 CG1 ILE A 19 -6.498 6.549 19.373 1.00 0.00 C ATOM 271 CG2 ILE A 19 -8.976 6.280 19.207 1.00 0.00 C ATOM 272 CD1 ILE A 19 -6.303 7.167 17.987 1.00 0.00 C ATOM 0 H ILE A 19 -5.854 3.929 19.833 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.633 5.394 21.479 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.525 4.869 18.479 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -6.716 7.330 20.102 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.579 6.060 19.695 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -8.981 6.862 18.285 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.795 5.561 19.186 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.102 6.948 20.059 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.486 7.887 18.022 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.065 6.382 17.269 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.219 7.672 17.682 1.00 0.00 H new ATOM 284 N ALA A 20 -8.827 2.727 19.943 1.00 0.00 N ATOM 285 CA ALA A 20 -9.945 1.790 19.920 1.00 0.00 C ATOM 286 C ALA A 20 -9.891 0.866 21.131 1.00 0.00 C ATOM 287 O ALA A 20 -10.852 0.148 21.413 1.00 0.00 O ATOM 288 CB ALA A 20 -9.906 0.957 18.637 1.00 0.00 C ATOM 0 H ALA A 20 -8.041 2.466 19.348 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.873 2.360 19.952 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.745 0.261 18.630 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.975 1.617 17.772 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.971 0.399 18.594 1.00 0.00 H new HETATM 294 N NH2 A 21 -8.814 0.828 21.866 1.00 0.00 N TER 297 NH2 A 21