USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 174 hydrogens (0 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 1 GLY N :NH3+ -131:sc= 0.0451 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00704 USER MOD Single : A 19 LYS NZ :NH3+ 151:sc= -1.16! (180deg=-2.02) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.278 -1.887 1.449 1.00 0.00 N1+ ATOM 2 CA GLY A 1 -14.012 -1.876 0.666 1.00 0.00 C ATOM 3 C GLY A 1 -14.220 -1.420 -0.766 1.00 0.00 C ATOM 4 O GLY A 1 -15.198 -0.736 -1.068 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.131 -1.396 2.354 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.024 -1.403 0.910 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.565 -2.870 1.631 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.293 -1.217 1.153 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.579 -2.876 0.666 1.00 0.00 H new ATOM 10 N LEU A 2 -13.295 -1.792 -1.647 1.00 0.00 N ATOM 11 CA LEU A 2 -13.382 -1.409 -3.052 1.00 0.00 C ATOM 12 C LEU A 2 -13.314 0.106 -3.190 1.00 0.00 C ATOM 13 O LEU A 2 -14.340 0.785 -3.229 1.00 0.00 O ATOM 14 CB LEU A 2 -14.677 -1.937 -3.675 1.00 0.00 C ATOM 15 CG LEU A 2 -14.616 -3.385 -4.166 1.00 0.00 C ATOM 16 CD1 LEU A 2 -13.705 -3.499 -5.379 1.00 0.00 C ATOM 17 CD2 LEU A 2 -14.142 -4.307 -3.052 1.00 0.00 C ATOM 0 H LEU A 2 -12.479 -2.357 -1.413 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.538 -1.850 -3.582 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.477 -1.852 -2.940 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -14.946 -1.296 -4.514 1.00 0.00 H new ATOM 0 HG LEU A 2 -15.620 -3.691 -4.461 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.674 -4.536 -5.714 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -14.088 -2.869 -6.182 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.700 -3.174 -5.111 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.105 -5.332 -3.420 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.148 -4.002 -2.726 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.834 -4.248 -2.212 1.00 0.00 H new ATOM 29 N GLY A 3 -12.096 0.631 -3.246 1.00 0.00 N ATOM 30 CA GLY A 3 -11.911 2.063 -3.358 1.00 0.00 C ATOM 31 C GLY A 3 -11.611 2.695 -2.015 1.00 0.00 C ATOM 32 O GLY A 3 -10.842 3.651 -1.926 1.00 0.00 O ATOM 0 H GLY A 3 -11.233 0.089 -3.216 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.094 2.272 -4.049 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.809 2.514 -3.780 1.00 0.00 H new ATOM 36 N SER A 4 -12.208 2.139 -0.964 1.00 0.00 N ATOM 37 CA SER A 4 -11.991 2.625 0.392 1.00 0.00 C ATOM 38 C SER A 4 -10.716 2.016 0.948 1.00 0.00 C ATOM 39 O SER A 4 -9.948 2.665 1.658 1.00 0.00 O ATOM 40 CB SER A 4 -13.180 2.269 1.286 1.00 0.00 C ATOM 41 OG SER A 4 -14.362 2.109 0.522 1.00 0.00 O ATOM 0 H SER A 4 -12.849 1.348 -1.028 1.00 0.00 H new ATOM 0 HA SER A 4 -11.894 3.710 0.370 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.967 1.349 1.830 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.327 3.052 2.030 1.00 0.00 H new ATOM 0 HG SER A 4 -15.107 1.880 1.116 1.00 0.00 H new ATOM 47 N VAL A 5 -10.506 0.755 0.596 1.00 0.00 N ATOM 48 CA VAL A 5 -9.334 0.011 1.021 1.00 0.00 C ATOM 49 C VAL A 5 -8.122 0.433 0.219 1.00 0.00 C ATOM 50 O VAL A 5 -6.994 0.381 0.705 1.00 0.00 O ATOM 51 CB VAL A 5 -9.525 -1.484 0.795 1.00 0.00 C ATOM 52 CG1 VAL A 5 -8.472 -2.282 1.549 1.00 0.00 C ATOM 53 CG2 VAL A 5 -10.928 -1.928 1.182 1.00 0.00 C ATOM 0 H VAL A 5 -11.145 0.221 0.007 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.190 0.218 2.081 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.401 -1.679 -0.270 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.627 -3.346 1.373 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.480 -1.997 1.199 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.553 -2.075 2.616 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.031 -2.999 1.009 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.100 -1.713 2.237 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.659 -1.391 0.578 1.00 0.00 H new ATOM 63 N PHE A 6 -8.370 0.846 -1.024 1.00 0.00 N ATOM 64 CA PHE A 6 -7.307 1.287 -1.923 1.00 0.00 C ATOM 65 C PHE A 6 -6.291 2.150 -1.177 1.00 0.00 C ATOM 66 O PHE A 6 -5.122 2.227 -1.557 1.00 0.00 O ATOM 67 CB PHE A 6 -7.913 2.051 -3.109 1.00 0.00 C ATOM 68 CG PHE A 6 -7.686 3.539 -3.071 1.00 0.00 C ATOM 69 CD1 PHE A 6 -6.970 4.170 -4.076 1.00 0.00 C ATOM 70 CD2 PHE A 6 -8.188 4.302 -2.030 1.00 0.00 C ATOM 71 CE1 PHE A 6 -6.759 5.535 -4.042 1.00 0.00 C ATOM 72 CE2 PHE A 6 -7.981 5.668 -1.991 1.00 0.00 C ATOM 73 CZ PHE A 6 -7.266 6.285 -2.999 1.00 0.00 C ATOM 0 H PHE A 6 -9.304 0.884 -1.432 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.781 0.412 -2.304 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.493 1.655 -4.034 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.986 1.860 -3.139 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.573 3.588 -4.895 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.748 3.824 -1.240 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.198 6.015 -4.830 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.378 6.252 -1.174 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.104 7.352 -2.972 1.00 0.00 H new ATOM 83 N GLY A 7 -6.749 2.782 -0.101 1.00 0.00 N ATOM 84 CA GLY A 7 -5.872 3.614 0.700 1.00 0.00 C ATOM 85 C GLY A 7 -4.843 2.782 1.436 1.00 0.00 C ATOM 86 O GLY A 7 -3.667 3.141 1.498 1.00 0.00 O ATOM 0 H GLY A 7 -7.712 2.732 0.230 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.367 4.336 0.059 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.463 4.183 1.418 1.00 0.00 H new ATOM 90 N ARG A 8 -5.292 1.655 1.980 1.00 0.00 N ATOM 91 CA ARG A 8 -4.413 0.747 2.700 1.00 0.00 C ATOM 92 C ARG A 8 -3.475 0.043 1.727 1.00 0.00 C ATOM 93 O ARG A 8 -2.256 0.087 1.887 1.00 0.00 O ATOM 94 CB ARG A 8 -5.232 -0.285 3.478 1.00 0.00 C ATOM 95 CG ARG A 8 -5.490 0.107 4.924 1.00 0.00 C ATOM 96 CD ARG A 8 -6.951 0.456 5.157 1.00 0.00 C ATOM 97 NE ARG A 8 -7.109 1.521 6.144 1.00 0.00 N ATOM 98 CZ ARG A 8 -8.245 1.767 6.794 1.00 0.00 C ATOM 99 NH1 ARG A 8 -9.324 1.030 6.562 1.00 0.00 N ATOM 100 NH2 ARG A 8 -8.301 2.754 7.678 1.00 0.00 N ATOM 0 H ARG A 8 -6.264 1.350 1.934 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.820 1.327 3.407 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.187 -0.433 2.974 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.710 -1.241 3.457 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.202 -0.714 5.581 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.865 0.960 5.187 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.405 0.765 4.215 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.487 -0.432 5.493 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.302 2.111 6.347 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.286 0.270 5.883 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.191 1.223 7.063 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.475 3.324 7.859 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.170 2.943 8.176 1.00 0.00 H new ATOM 114 N LEU A 9 -4.049 -0.600 0.710 1.00 0.00 N ATOM 115 CA LEU A 9 -3.251 -1.305 -0.291 1.00 0.00 C ATOM 116 C LEU A 9 -2.148 -0.400 -0.838 1.00 0.00 C ATOM 117 O LEU A 9 -1.055 -0.860 -1.162 1.00 0.00 O ATOM 118 CB LEU A 9 -4.141 -1.789 -1.438 1.00 0.00 C ATOM 119 CG LEU A 9 -4.807 -3.149 -1.213 1.00 0.00 C ATOM 120 CD1 LEU A 9 -6.197 -2.969 -0.626 1.00 0.00 C ATOM 121 CD2 LEU A 9 -4.874 -3.933 -2.515 1.00 0.00 C ATOM 0 H LEU A 9 -5.057 -0.647 0.559 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.789 -2.168 0.190 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.919 -1.045 -1.613 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.540 -1.842 -2.346 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.204 -3.715 -0.503 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.656 -3.945 -0.472 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.124 -2.448 0.329 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.809 -2.384 -1.313 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.350 -4.897 -2.335 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.454 -3.372 -3.248 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.865 -4.092 -2.896 1.00 0.00 H new ATOM 133 N ALA A 10 -2.447 0.892 -0.926 1.00 0.00 N ATOM 134 CA ALA A 10 -1.496 1.885 -1.424 1.00 0.00 C ATOM 135 C ALA A 10 -0.133 1.767 -0.743 1.00 0.00 C ATOM 136 O ALA A 10 0.875 2.236 -1.270 1.00 0.00 O ATOM 137 CB ALA A 10 -2.058 3.284 -1.229 1.00 0.00 C ATOM 0 H ALA A 10 -3.350 1.281 -0.656 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.347 1.694 -2.487 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.344 4.018 -1.602 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.996 3.379 -1.776 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.238 3.459 -0.168 1.00 0.00 H new ATOM 143 N ARG A 11 -0.112 1.154 0.435 1.00 0.00 N ATOM 144 CA ARG A 11 1.115 0.991 1.191 1.00 0.00 C ATOM 145 C ARG A 11 1.835 -0.296 0.808 1.00 0.00 C ATOM 146 O ARG A 11 3.052 -0.300 0.661 1.00 0.00 O ATOM 147 CB ARG A 11 0.822 1.016 2.697 1.00 0.00 C ATOM 148 CG ARG A 11 0.266 -0.290 3.248 1.00 0.00 C ATOM 149 CD ARG A 11 -0.601 -0.052 4.474 1.00 0.00 C ATOM 150 NE ARG A 11 0.125 0.649 5.531 1.00 0.00 N ATOM 151 CZ ARG A 11 -0.240 0.643 6.811 1.00 0.00 C ATOM 152 NH1 ARG A 11 -1.324 -0.019 7.198 1.00 0.00 N ATOM 153 NH2 ARG A 11 0.481 1.302 7.708 1.00 0.00 N ATOM 0 H ARG A 11 -0.938 0.761 0.886 1.00 0.00 H new ATOM 0 HA ARG A 11 1.773 1.825 0.948 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.741 1.260 3.230 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.111 1.816 2.904 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.320 -0.791 2.478 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.089 -0.957 3.506 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.478 0.529 4.190 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.961 -1.008 4.854 1.00 0.00 H new ATOM 0 HE ARG A 11 0.961 1.174 5.273 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.883 -0.527 6.513 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.598 -0.019 8.181 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.314 1.813 7.417 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.202 1.298 8.689 1.00 0.00 H new ATOM 167 N ILE A 12 1.093 -1.391 0.646 1.00 0.00 N ATOM 168 CA ILE A 12 1.718 -2.659 0.286 1.00 0.00 C ATOM 169 C ILE A 12 2.566 -2.510 -0.967 1.00 0.00 C ATOM 170 O ILE A 12 3.623 -3.130 -1.090 1.00 0.00 O ATOM 171 CB ILE A 12 0.702 -3.791 0.076 1.00 0.00 C ATOM 172 CG1 ILE A 12 -0.305 -3.439 -1.020 1.00 0.00 C ATOM 173 CG2 ILE A 12 -0.014 -4.112 1.380 1.00 0.00 C ATOM 174 CD1 ILE A 12 -0.719 -4.626 -1.863 1.00 0.00 C ATOM 0 H ILE A 12 0.080 -1.425 0.756 1.00 0.00 H new ATOM 0 HA ILE A 12 2.349 -2.932 1.132 1.00 0.00 H new ATOM 0 HB ILE A 12 1.249 -4.676 -0.248 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.192 -3.002 -0.561 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.127 -2.676 -1.668 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.730 -4.916 1.213 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.715 -4.424 2.128 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.540 -3.225 1.734 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.434 -4.303 -2.620 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.159 -5.050 -2.351 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.180 -5.381 -1.227 1.00 0.00 H new ATOM 186 N LEU A 13 2.120 -1.657 -1.880 1.00 0.00 N ATOM 187 CA LEU A 13 2.879 -1.406 -3.101 1.00 0.00 C ATOM 188 C LEU A 13 4.173 -0.716 -2.721 1.00 0.00 C ATOM 189 O LEU A 13 5.198 -0.870 -3.385 1.00 0.00 O ATOM 190 CB LEU A 13 2.103 -0.550 -4.113 1.00 0.00 C ATOM 191 CG LEU A 13 0.948 0.272 -3.545 1.00 0.00 C ATOM 192 CD1 LEU A 13 0.883 1.637 -4.215 1.00 0.00 C ATOM 193 CD2 LEU A 13 -0.364 -0.477 -3.726 1.00 0.00 C ATOM 0 H LEU A 13 1.248 -1.133 -1.802 1.00 0.00 H new ATOM 0 HA LEU A 13 3.073 -2.362 -3.588 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.804 0.130 -4.597 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.709 -1.207 -4.889 1.00 0.00 H new ATOM 0 HG LEU A 13 1.118 0.425 -2.479 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.054 2.208 -3.797 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.816 2.172 -4.041 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.732 1.509 -5.287 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.182 0.117 -3.318 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.539 -0.654 -4.787 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.313 -1.432 -3.203 1.00 0.00 H new ATOM 205 N GLY A 14 4.118 0.027 -1.619 1.00 0.00 N ATOM 206 CA GLY A 14 5.296 0.706 -1.131 1.00 0.00 C ATOM 207 C GLY A 14 6.019 -0.116 -0.078 1.00 0.00 C ATOM 208 O GLY A 14 7.171 0.151 0.233 1.00 0.00 O ATOM 0 H GLY A 14 3.277 0.168 -1.059 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.971 0.908 -1.963 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.012 1.670 -0.709 1.00 0.00 H new ATOM 212 N ARG A 15 5.327 -1.122 0.465 1.00 0.00 N ATOM 213 CA ARG A 15 5.887 -2.008 1.489 1.00 0.00 C ATOM 214 C ARG A 15 6.332 -3.331 0.871 1.00 0.00 C ATOM 215 O ARG A 15 6.368 -4.363 1.542 1.00 0.00 O ATOM 216 CB ARG A 15 4.861 -2.257 2.595 1.00 0.00 C ATOM 217 CG ARG A 15 4.804 -1.144 3.629 1.00 0.00 C ATOM 218 CD ARG A 15 4.044 0.063 3.103 1.00 0.00 C ATOM 219 NE ARG A 15 4.070 1.181 4.044 1.00 0.00 N ATOM 220 CZ ARG A 15 3.867 2.451 3.696 1.00 0.00 C ATOM 221 NH1 ARG A 15 3.621 2.771 2.431 1.00 0.00 N ATOM 222 NH2 ARG A 15 3.908 3.405 4.616 1.00 0.00 N ATOM 0 H ARG A 15 4.365 -1.344 0.208 1.00 0.00 H new ATOM 0 HA ARG A 15 6.760 -1.521 1.925 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.875 -2.376 2.145 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.098 -3.196 3.096 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.323 -1.512 4.536 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.816 -0.847 3.903 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.477 0.378 2.154 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.010 -0.219 2.904 1.00 0.00 H new ATOM 0 HE ARG A 15 4.255 0.977 5.026 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.586 2.042 1.718 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.467 3.745 2.172 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.095 3.167 5.590 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.753 4.377 4.350 1.00 0.00 H new ATOM 236 N VAL A 16 6.669 -3.287 -0.409 1.00 0.00 N ATOM 237 CA VAL A 16 7.116 -4.468 -1.136 1.00 0.00 C ATOM 238 C VAL A 16 8.567 -4.277 -1.461 1.00 0.00 C ATOM 239 O VAL A 16 9.421 -5.095 -1.123 1.00 0.00 O ATOM 240 CB VAL A 16 6.298 -4.713 -2.424 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.384 -3.520 -3.362 1.00 0.00 C ATOM 242 CG2 VAL A 16 6.763 -5.982 -3.120 1.00 0.00 C ATOM 0 H VAL A 16 6.641 -2.437 -0.972 1.00 0.00 H new ATOM 0 HA VAL A 16 6.967 -5.350 -0.512 1.00 0.00 H new ATOM 0 HB VAL A 16 5.253 -4.840 -2.141 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.799 -3.720 -4.260 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.990 -2.635 -2.862 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.424 -3.348 -3.638 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.175 -6.137 -4.025 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.816 -5.887 -3.384 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.631 -6.833 -2.451 1.00 0.00 H new ATOM 252 N ILE A 17 8.837 -3.116 -2.031 1.00 0.00 N ATOM 253 CA ILE A 17 10.176 -2.713 -2.307 1.00 0.00 C ATOM 254 C ILE A 17 10.198 -1.208 -2.229 1.00 0.00 C ATOM 255 O ILE A 17 10.119 -0.504 -3.236 1.00 0.00 O ATOM 256 CB ILE A 17 10.654 -3.167 -3.702 1.00 0.00 C ATOM 257 CG1 ILE A 17 10.541 -4.687 -3.839 1.00 0.00 C ATOM 258 CG2 ILE A 17 12.088 -2.717 -3.943 1.00 0.00 C ATOM 259 CD1 ILE A 17 11.450 -5.447 -2.898 1.00 0.00 C ATOM 0 H ILE A 17 8.127 -2.439 -2.309 1.00 0.00 H new ATOM 0 HA ILE A 17 10.850 -3.175 -1.585 1.00 0.00 H new ATOM 0 HB ILE A 17 10.014 -2.705 -4.454 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.509 -4.985 -3.654 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.775 -4.970 -4.865 1.00 0.00 H new ATOM 0 HG21 ILE A 17 12.411 -3.045 -4.931 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.143 -1.630 -3.885 1.00 0.00 H new ATOM 0 HG23 ILE A 17 12.739 -3.154 -3.185 1.00 0.00 H new ATOM 0 HD11 ILE A 17 11.317 -6.518 -3.050 1.00 0.00 H new ATOM 0 HD12 ILE A 17 12.487 -5.178 -3.098 1.00 0.00 H new ATOM 0 HD13 ILE A 17 11.201 -5.193 -1.868 1.00 0.00 H new ATOM 271 N PRO A 18 10.333 -0.710 -1.005 1.00 0.00 N ATOM 272 CA PRO A 18 10.404 0.676 -0.691 1.00 0.00 C ATOM 273 C PRO A 18 11.852 1.132 -0.684 1.00 0.00 C ATOM 274 O PRO A 18 12.770 0.352 -0.941 1.00 0.00 O ATOM 275 CB PRO A 18 9.784 0.771 0.717 1.00 0.00 C ATOM 276 CG PRO A 18 9.573 -0.646 1.149 1.00 0.00 C ATOM 277 CD PRO A 18 10.415 -1.462 0.224 1.00 0.00 C ATOM 0 HA PRO A 18 9.886 1.308 -1.412 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.446 1.298 1.404 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.843 1.321 0.697 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.873 -0.791 2.187 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.522 -0.928 1.078 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.442 -1.551 0.579 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.029 -2.475 0.108 1.00 0.00 H new ATOM 285 N LYS A 19 12.035 2.386 -0.390 1.00 0.00 N ATOM 286 CA LYS A 19 13.361 2.993 -0.339 1.00 0.00 C ATOM 287 C LYS A 19 14.218 2.353 0.751 1.00 0.00 C ATOM 288 O LYS A 19 15.446 2.339 0.659 1.00 0.00 O ATOM 289 CB LYS A 19 13.247 4.500 -0.097 1.00 0.00 C ATOM 290 CG LYS A 19 12.678 4.858 1.268 1.00 0.00 C ATOM 291 CD LYS A 19 13.565 5.854 2.002 1.00 0.00 C ATOM 292 CE LYS A 19 14.331 5.190 3.135 1.00 0.00 C ATOM 293 NZ LYS A 19 15.737 4.884 2.751 1.00 0.00 N1+ ATOM 0 H LYS A 19 11.275 3.031 -0.176 1.00 0.00 H new ATOM 0 HA LYS A 19 13.846 2.821 -1.300 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.234 4.951 -0.199 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.615 4.937 -0.870 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.680 5.279 1.148 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.572 3.954 1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.268 6.302 1.300 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.953 6.663 2.401 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.327 5.843 4.008 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.825 4.269 3.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.341 4.907 3.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.781 3.939 2.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.072 5.592 2.067 1.00 0.00 H new ATOM 307 N VAL A 20 13.565 1.824 1.781 1.00 0.00 N ATOM 308 CA VAL A 20 14.270 1.183 2.885 1.00 0.00 C ATOM 309 C VAL A 20 15.216 2.160 3.576 1.00 0.00 C ATOM 310 O VAL A 20 16.327 2.380 3.050 1.00 0.00 O ATOM 311 CB VAL A 20 15.077 -0.037 2.404 1.00 0.00 C ATOM 312 CG1 VAL A 20 15.617 -0.822 3.589 1.00 0.00 C ATOM 313 CG2 VAL A 20 14.221 -0.924 1.512 1.00 0.00 C ATOM 314 OXT VAL A 20 14.838 2.697 4.639 1.00 0.00 O ATOM 0 H VAL A 20 12.549 1.827 1.874 1.00 0.00 H new ATOM 0 HA VAL A 20 13.511 0.852 3.593 1.00 0.00 H new ATOM 0 HB VAL A 20 15.925 0.319 1.818 1.00 0.00 H new ATOM 0 HG11 VAL A 20 16.184 -1.680 3.229 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.267 -0.181 4.184 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.787 -1.168 4.205 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.807 -1.781 1.181 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.353 -1.272 2.071 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.889 -0.355 0.644 1.00 0.00 H new TER 324 VAL A 20