USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00329 USER MOD Single : A 19 LYS NZ :NH3+ 150:sc= -1.22! (180deg=-2.27) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.218 -2.490 1.801 1.00 0.00 N1+ ATOM 2 CA GLY A 1 -13.995 -2.261 0.982 1.00 0.00 C ATOM 3 C GLY A 1 -14.269 -2.351 -0.506 1.00 0.00 C ATOM 4 O GLY A 1 -14.936 -3.279 -0.961 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.978 -2.418 2.810 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.934 -1.774 1.563 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.597 -3.438 1.602 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.585 -1.278 1.214 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.237 -2.995 1.254 1.00 0.00 H new ATOM 10 N LEU A 2 -13.752 -1.382 -1.264 1.00 0.00 N ATOM 11 CA LEU A 2 -13.936 -1.336 -2.717 1.00 0.00 C ATOM 12 C LEU A 2 -13.537 0.039 -3.242 1.00 0.00 C ATOM 13 O LEU A 2 -14.390 0.865 -3.566 1.00 0.00 O ATOM 14 CB LEU A 2 -15.393 -1.642 -3.103 1.00 0.00 C ATOM 15 CG LEU A 2 -15.574 -2.799 -4.090 1.00 0.00 C ATOM 16 CD1 LEU A 2 -14.918 -2.472 -5.422 1.00 0.00 C ATOM 17 CD2 LEU A 2 -15.005 -4.089 -3.518 1.00 0.00 C ATOM 0 H LEU A 2 -13.197 -0.611 -0.892 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.300 -2.098 -3.167 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.953 -1.868 -2.196 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -15.834 -0.744 -3.535 1.00 0.00 H new ATOM 0 HG LEU A 2 -16.642 -2.941 -4.257 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -15.057 -3.306 -6.110 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.374 -1.575 -5.842 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.852 -2.300 -5.270 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -15.144 -4.898 -4.235 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.941 -3.960 -3.318 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.521 -4.334 -2.590 1.00 0.00 H new ATOM 29 N GLY A 3 -12.234 0.285 -3.299 1.00 0.00 N ATOM 30 CA GLY A 3 -11.745 1.571 -3.758 1.00 0.00 C ATOM 31 C GLY A 3 -11.413 2.484 -2.596 1.00 0.00 C ATOM 32 O GLY A 3 -10.526 3.332 -2.693 1.00 0.00 O ATOM 0 H GLY A 3 -11.508 -0.382 -3.036 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.857 1.426 -4.373 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.497 2.043 -4.390 1.00 0.00 H new ATOM 36 N SER A 4 -12.116 2.287 -1.484 1.00 0.00 N ATOM 37 CA SER A 4 -11.887 3.070 -0.276 1.00 0.00 C ATOM 38 C SER A 4 -10.719 2.478 0.495 1.00 0.00 C ATOM 39 O SER A 4 -9.986 3.181 1.191 1.00 0.00 O ATOM 40 CB SER A 4 -13.142 3.087 0.598 1.00 0.00 C ATOM 41 OG SER A 4 -14.311 2.914 -0.184 1.00 0.00 O ATOM 0 H SER A 4 -12.853 1.587 -1.396 1.00 0.00 H new ATOM 0 HA SER A 4 -11.653 4.097 -0.556 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.080 2.295 1.344 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.199 4.031 1.139 1.00 0.00 H new ATOM 0 HG SER A 4 -15.099 2.927 0.398 1.00 0.00 H new ATOM 47 N VAL A 5 -10.550 1.171 0.336 1.00 0.00 N ATOM 48 CA VAL A 5 -9.471 0.439 0.977 1.00 0.00 C ATOM 49 C VAL A 5 -8.158 0.758 0.302 1.00 0.00 C ATOM 50 O VAL A 5 -7.088 0.577 0.880 1.00 0.00 O ATOM 51 CB VAL A 5 -9.682 -1.064 0.859 1.00 0.00 C ATOM 52 CG1 VAL A 5 -8.740 -1.818 1.785 1.00 0.00 C ATOM 53 CG2 VAL A 5 -11.132 -1.438 1.128 1.00 0.00 C ATOM 0 H VAL A 5 -11.159 0.591 -0.242 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.458 0.735 2.026 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.450 -1.356 -0.165 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.910 -2.890 1.683 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.708 -1.587 1.521 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.926 -1.518 2.816 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.252 -2.517 1.037 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.407 -1.126 2.136 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.777 -0.939 0.405 1.00 0.00 H new ATOM 63 N PHE A 6 -8.255 1.234 -0.939 1.00 0.00 N ATOM 64 CA PHE A 6 -7.085 1.596 -1.729 1.00 0.00 C ATOM 65 C PHE A 6 -6.053 2.321 -0.865 1.00 0.00 C ATOM 66 O PHE A 6 -4.856 2.298 -1.151 1.00 0.00 O ATOM 67 CB PHE A 6 -7.518 2.474 -2.910 1.00 0.00 C ATOM 68 CG PHE A 6 -7.298 3.948 -2.697 1.00 0.00 C ATOM 69 CD1 PHE A 6 -6.262 4.608 -3.340 1.00 0.00 C ATOM 70 CD2 PHE A 6 -8.123 4.669 -1.849 1.00 0.00 C ATOM 71 CE1 PHE A 6 -6.054 5.959 -3.141 1.00 0.00 C ATOM 72 CE2 PHE A 6 -7.920 6.021 -1.647 1.00 0.00 C ATOM 73 CZ PHE A 6 -6.885 6.667 -2.293 1.00 0.00 C ATOM 0 H PHE A 6 -9.143 1.378 -1.420 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.619 0.688 -2.113 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.972 2.161 -3.800 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.576 2.301 -3.108 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.610 4.060 -4.004 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.934 4.169 -1.340 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.243 6.462 -3.647 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.571 6.572 -0.984 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.725 7.723 -2.136 1.00 0.00 H new ATOM 83 N GLY A 7 -6.536 2.947 0.203 1.00 0.00 N ATOM 84 CA GLY A 7 -5.652 3.654 1.109 1.00 0.00 C ATOM 85 C GLY A 7 -4.667 2.712 1.767 1.00 0.00 C ATOM 86 O GLY A 7 -3.489 3.034 1.920 1.00 0.00 O ATOM 0 H GLY A 7 -7.523 2.977 0.457 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.110 4.426 0.563 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.241 4.159 1.874 1.00 0.00 H new ATOM 90 N ARG A 8 -5.153 1.532 2.140 1.00 0.00 N ATOM 91 CA ARG A 8 -4.318 0.520 2.767 1.00 0.00 C ATOM 92 C ARG A 8 -3.413 -0.130 1.727 1.00 0.00 C ATOM 93 O ARG A 8 -2.193 -0.149 1.879 1.00 0.00 O ATOM 94 CB ARG A 8 -5.186 -0.542 3.446 1.00 0.00 C ATOM 95 CG ARG A 8 -5.345 -0.332 4.943 1.00 0.00 C ATOM 96 CD ARG A 8 -6.651 0.376 5.272 1.00 0.00 C ATOM 97 NE ARG A 8 -6.447 1.522 6.157 1.00 0.00 N ATOM 98 CZ ARG A 8 -7.432 2.296 6.608 1.00 0.00 C ATOM 99 NH1 ARG A 8 -8.689 2.054 6.255 1.00 0.00 N ATOM 100 NH2 ARG A 8 -7.160 3.316 7.410 1.00 0.00 N ATOM 0 H ARG A 8 -6.127 1.255 2.017 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.699 1.000 3.525 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.172 -0.545 2.981 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.748 -1.524 3.270 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.314 -1.296 5.452 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.507 0.254 5.320 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.124 0.711 4.349 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.336 -0.328 5.744 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.494 1.741 6.446 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.903 1.272 5.636 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.440 2.650 6.603 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.196 3.508 7.682 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.915 3.909 7.755 1.00 0.00 H new ATOM 114 N LEU A 9 -4.018 -0.654 0.662 1.00 0.00 N ATOM 115 CA LEU A 9 -3.256 -1.296 -0.406 1.00 0.00 C ATOM 116 C LEU A 9 -2.143 -0.377 -0.904 1.00 0.00 C ATOM 117 O LEU A 9 -1.051 -0.831 -1.239 1.00 0.00 O ATOM 118 CB LEU A 9 -4.178 -1.668 -1.569 1.00 0.00 C ATOM 119 CG LEU A 9 -5.068 -2.889 -1.327 1.00 0.00 C ATOM 120 CD1 LEU A 9 -6.461 -2.458 -0.899 1.00 0.00 C ATOM 121 CD2 LEU A 9 -5.138 -3.752 -2.578 1.00 0.00 C ATOM 0 H LEU A 9 -5.028 -0.647 0.517 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.807 -2.203 -0.002 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.815 -0.813 -1.795 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.567 -1.853 -2.452 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.630 -3.481 -0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.079 -3.340 -0.732 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.396 -1.880 0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.908 -1.844 -1.681 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.775 -4.616 -2.389 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.553 -3.168 -3.400 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.136 -4.091 -2.843 1.00 0.00 H new ATOM 133 N ALA A 10 -2.434 0.920 -0.942 1.00 0.00 N ATOM 134 CA ALA A 10 -1.474 1.926 -1.393 1.00 0.00 C ATOM 135 C ALA A 10 -0.118 1.778 -0.705 1.00 0.00 C ATOM 136 O ALA A 10 0.897 2.262 -1.206 1.00 0.00 O ATOM 137 CB ALA A 10 -2.031 3.320 -1.147 1.00 0.00 C ATOM 0 H ALA A 10 -3.337 1.303 -0.663 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.317 1.774 -2.461 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.311 4.065 -1.485 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.964 3.441 -1.697 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.218 3.454 -0.082 1.00 0.00 H new ATOM 143 N ARG A 11 -0.109 1.123 0.450 1.00 0.00 N ATOM 144 CA ARG A 11 1.111 0.927 1.209 1.00 0.00 C ATOM 145 C ARG A 11 1.830 -0.347 0.788 1.00 0.00 C ATOM 146 O ARG A 11 3.048 -0.350 0.654 1.00 0.00 O ATOM 147 CB ARG A 11 0.808 0.907 2.714 1.00 0.00 C ATOM 148 CG ARG A 11 0.339 -0.440 3.244 1.00 0.00 C ATOM 149 CD ARG A 11 -0.477 -0.282 4.517 1.00 0.00 C ATOM 150 NE ARG A 11 0.310 0.304 5.600 1.00 0.00 N ATOM 151 CZ ARG A 11 0.017 0.164 6.892 1.00 0.00 C ATOM 152 NH1 ARG A 11 -1.042 -0.542 7.269 1.00 0.00 N ATOM 153 NH2 ARG A 11 0.787 0.733 7.809 1.00 0.00 N ATOM 0 H ARG A 11 -0.941 0.718 0.880 1.00 0.00 H new ATOM 0 HA ARG A 11 1.775 1.765 0.998 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.705 1.205 3.257 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.044 1.654 2.928 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.261 -0.942 2.485 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.202 -1.076 3.440 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.344 0.348 4.317 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.855 -1.256 4.829 1.00 0.00 H new ATOM 0 HE ARG A 11 1.133 0.853 5.352 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.638 -0.982 6.568 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.260 -0.645 8.260 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.602 1.277 7.525 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.565 0.627 8.799 1.00 0.00 H new ATOM 167 N ILE A 12 1.086 -1.433 0.581 1.00 0.00 N ATOM 168 CA ILE A 12 1.709 -2.690 0.183 1.00 0.00 C ATOM 169 C ILE A 12 2.556 -2.501 -1.064 1.00 0.00 C ATOM 170 O ILE A 12 3.608 -3.124 -1.212 1.00 0.00 O ATOM 171 CB ILE A 12 0.690 -3.812 -0.064 1.00 0.00 C ATOM 172 CG1 ILE A 12 -0.294 -3.433 -1.173 1.00 0.00 C ATOM 173 CG2 ILE A 12 -0.054 -4.144 1.221 1.00 0.00 C ATOM 174 CD1 ILE A 12 -0.634 -4.581 -2.099 1.00 0.00 C ATOM 0 H ILE A 12 0.071 -1.467 0.680 1.00 0.00 H new ATOM 0 HA ILE A 12 2.339 -2.992 1.020 1.00 0.00 H new ATOM 0 HB ILE A 12 1.236 -4.697 -0.391 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.212 -3.058 -0.720 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.129 -2.617 -1.759 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.773 -4.941 1.030 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.657 -4.471 1.979 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.581 -3.258 1.576 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.336 -4.239 -2.860 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.275 -4.942 -2.580 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.086 -5.390 -1.525 1.00 0.00 H new ATOM 186 N LEU A 13 2.115 -1.610 -1.942 1.00 0.00 N ATOM 187 CA LEU A 13 2.875 -1.318 -3.154 1.00 0.00 C ATOM 188 C LEU A 13 4.175 -0.657 -2.747 1.00 0.00 C ATOM 189 O LEU A 13 5.200 -0.798 -3.412 1.00 0.00 O ATOM 190 CB LEU A 13 2.106 -0.418 -4.133 1.00 0.00 C ATOM 191 CG LEU A 13 0.948 0.384 -3.539 1.00 0.00 C ATOM 192 CD1 LEU A 13 0.898 1.778 -4.148 1.00 0.00 C ATOM 193 CD2 LEU A 13 -0.366 -0.349 -3.767 1.00 0.00 C ATOM 0 H LEU A 13 1.248 -1.083 -1.842 1.00 0.00 H new ATOM 0 HA LEU A 13 3.060 -2.255 -3.680 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.811 0.280 -4.584 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.715 -1.041 -4.938 1.00 0.00 H new ATOM 0 HG LEU A 13 1.107 0.487 -2.466 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.068 2.335 -3.714 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.833 2.299 -3.941 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.758 1.699 -5.226 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.185 0.230 -3.340 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.531 -0.476 -4.837 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.325 -1.327 -3.287 1.00 0.00 H new ATOM 205 N GLY A 14 4.123 0.047 -1.620 1.00 0.00 N ATOM 206 CA GLY A 14 5.306 0.696 -1.105 1.00 0.00 C ATOM 207 C GLY A 14 6.011 -0.163 -0.068 1.00 0.00 C ATOM 208 O GLY A 14 7.165 0.081 0.254 1.00 0.00 O ATOM 0 H GLY A 14 3.282 0.177 -1.058 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.990 0.911 -1.926 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.032 1.653 -0.660 1.00 0.00 H new ATOM 212 N ARG A 15 5.307 -1.174 0.447 1.00 0.00 N ATOM 213 CA ARG A 15 5.859 -2.089 1.451 1.00 0.00 C ATOM 214 C ARG A 15 6.305 -3.395 0.802 1.00 0.00 C ATOM 215 O ARG A 15 6.341 -4.443 1.446 1.00 0.00 O ATOM 216 CB ARG A 15 4.829 -2.372 2.546 1.00 0.00 C ATOM 217 CG ARG A 15 4.771 -1.297 3.618 1.00 0.00 C ATOM 218 CD ARG A 15 3.987 -0.083 3.147 1.00 0.00 C ATOM 219 NE ARG A 15 3.943 0.969 4.161 1.00 0.00 N ATOM 220 CZ ARG A 15 4.986 1.730 4.487 1.00 0.00 C ATOM 221 NH1 ARG A 15 6.154 1.563 3.880 1.00 0.00 N ATOM 222 NH2 ARG A 15 4.858 2.662 5.421 1.00 0.00 N ATOM 0 H ARG A 15 4.344 -1.381 0.182 1.00 0.00 H new ATOM 0 HA ARG A 15 6.728 -1.610 1.903 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.844 -2.472 2.090 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.062 -3.328 3.014 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.309 -1.703 4.518 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.783 -0.996 3.888 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.440 0.310 2.237 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.971 -0.384 2.893 1.00 0.00 H new ATOM 0 HE ARG A 15 3.061 1.130 4.648 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.257 0.849 3.159 1.00 0.00 H new ATOM 0 HH12 ARG A 15 6.949 2.149 4.134 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.962 2.795 5.889 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.656 3.246 5.672 1.00 0.00 H new ATOM 236 N VAL A 16 6.649 -3.318 -0.475 1.00 0.00 N ATOM 237 CA VAL A 16 7.102 -4.480 -1.227 1.00 0.00 C ATOM 238 C VAL A 16 8.552 -4.274 -1.543 1.00 0.00 C ATOM 239 O VAL A 16 9.411 -5.097 -1.226 1.00 0.00 O ATOM 240 CB VAL A 16 6.291 -4.701 -2.524 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.347 -3.477 -3.421 1.00 0.00 C ATOM 242 CG2 VAL A 16 6.789 -5.934 -3.264 1.00 0.00 C ATOM 0 H VAL A 16 6.623 -2.454 -1.017 1.00 0.00 H new ATOM 0 HA VAL A 16 6.953 -5.376 -0.624 1.00 0.00 H new ATOM 0 HB VAL A 16 5.250 -4.864 -2.245 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.768 -3.662 -4.326 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.931 -2.619 -2.893 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.383 -3.270 -3.690 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.205 -6.073 -4.174 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.840 -5.803 -3.523 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.679 -6.811 -2.626 1.00 0.00 H new ATOM 252 N ILE A 17 8.817 -3.097 -2.083 1.00 0.00 N ATOM 253 CA ILE A 17 10.153 -2.680 -2.351 1.00 0.00 C ATOM 254 C ILE A 17 10.166 -1.177 -2.235 1.00 0.00 C ATOM 255 O ILE A 17 10.081 -0.449 -3.224 1.00 0.00 O ATOM 256 CB ILE A 17 10.629 -3.096 -3.758 1.00 0.00 C ATOM 257 CG1 ILE A 17 10.524 -4.612 -3.936 1.00 0.00 C ATOM 258 CG2 ILE A 17 12.058 -2.629 -3.993 1.00 0.00 C ATOM 259 CD1 ILE A 17 11.441 -5.395 -3.020 1.00 0.00 C ATOM 0 H ILE A 17 8.103 -2.416 -2.342 1.00 0.00 H new ATOM 0 HA ILE A 17 10.832 -3.156 -1.643 1.00 0.00 H new ATOM 0 HB ILE A 17 9.983 -2.620 -4.495 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.494 -4.920 -3.755 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.755 -4.865 -4.971 1.00 0.00 H new ATOM 0 HG21 ILE A 17 12.380 -2.930 -4.990 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.104 -1.543 -3.909 1.00 0.00 H new ATOM 0 HG23 ILE A 17 12.715 -3.079 -3.249 1.00 0.00 H new ATOM 0 HD11 ILE A 17 11.312 -6.462 -3.202 1.00 0.00 H new ATOM 0 HD12 ILE A 17 12.476 -5.116 -3.216 1.00 0.00 H new ATOM 0 HD13 ILE A 17 11.195 -5.172 -1.982 1.00 0.00 H new ATOM 271 N PRO A 18 10.305 -0.705 -1.001 1.00 0.00 N ATOM 272 CA PRO A 18 10.372 0.675 -0.660 1.00 0.00 C ATOM 273 C PRO A 18 11.820 1.130 -0.655 1.00 0.00 C ATOM 274 O PRO A 18 12.734 0.355 -0.933 1.00 0.00 O ATOM 275 CB PRO A 18 9.764 0.741 0.754 1.00 0.00 C ATOM 276 CG PRO A 18 9.577 -0.685 1.168 1.00 0.00 C ATOM 277 CD PRO A 18 10.401 -1.483 0.210 1.00 0.00 C ATOM 0 HA PRO A 18 9.844 1.321 -1.362 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.425 1.267 1.443 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.815 1.277 0.750 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.905 -0.843 2.196 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.527 -0.974 1.120 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.432 -1.584 0.547 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.008 -2.491 0.078 1.00 0.00 H new ATOM 285 N LYS A 19 12.008 2.378 -0.341 1.00 0.00 N ATOM 286 CA LYS A 19 13.338 2.976 -0.290 1.00 0.00 C ATOM 287 C LYS A 19 14.185 2.331 0.803 1.00 0.00 C ATOM 288 O LYS A 19 15.411 2.275 0.701 1.00 0.00 O ATOM 289 CB LYS A 19 13.237 4.484 -0.053 1.00 0.00 C ATOM 290 CG LYS A 19 12.604 4.850 1.281 1.00 0.00 C ATOM 291 CD LYS A 19 13.459 5.845 2.052 1.00 0.00 C ATOM 292 CE LYS A 19 14.182 5.180 3.213 1.00 0.00 C ATOM 293 NZ LYS A 19 15.611 4.906 2.895 1.00 0.00 N1+ ATOM 0 H LYS A 19 11.252 3.023 -0.110 1.00 0.00 H new ATOM 0 HA LYS A 19 13.823 2.800 -1.250 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.235 4.919 -0.103 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.653 4.931 -0.858 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.615 5.275 1.111 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.466 3.949 1.878 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.188 6.297 1.379 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.830 6.651 2.428 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.122 5.821 4.093 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.681 4.246 3.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.175 4.946 3.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.697 3.961 2.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.961 5.620 2.225 1.00 0.00 H new ATOM 307 N VAL A 20 13.525 1.842 1.848 1.00 0.00 N ATOM 308 CA VAL A 20 14.218 1.198 2.959 1.00 0.00 C ATOM 309 C VAL A 20 15.156 2.173 3.663 1.00 0.00 C ATOM 310 O VAL A 20 16.275 2.391 3.151 1.00 0.00 O ATOM 311 CB VAL A 20 15.028 -0.023 2.484 1.00 0.00 C ATOM 312 CG1 VAL A 20 15.554 -0.811 3.674 1.00 0.00 C ATOM 313 CG2 VAL A 20 14.181 -0.907 1.581 1.00 0.00 C ATOM 314 OXT VAL A 20 14.765 2.709 4.721 1.00 0.00 O ATOM 0 H VAL A 20 12.511 1.879 1.949 1.00 0.00 H new ATOM 0 HA VAL A 20 13.451 0.867 3.659 1.00 0.00 H new ATOM 0 HB VAL A 20 15.882 0.332 1.908 1.00 0.00 H new ATOM 0 HG11 VAL A 20 16.124 -1.670 3.319 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.199 -0.172 4.277 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.717 -1.157 4.280 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.770 -1.764 1.255 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.306 -1.255 2.130 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.860 -0.336 0.710 1.00 0.00 H new TER 324 VAL A 20