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= 0.107 USER MOD Single : A 19 LYS NZ :NH3+ -165:sc= -0.667 (180deg=-1.48) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.419 -1.801 0.724 1.00 0.00 N1+ ATOM 2 CA GLY A 1 -14.107 -2.494 0.598 1.00 0.00 C ATOM 3 C GLY A 1 -13.660 -2.629 -0.844 1.00 0.00 C ATOM 4 O GLY A 1 -13.743 -3.709 -1.428 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.681 -1.733 1.728 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.347 -0.845 0.320 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.147 -2.340 0.212 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.353 -1.942 1.159 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.178 -3.484 1.048 1.00 0.00 H new ATOM 10 N LEU A 2 -13.181 -1.528 -1.416 1.00 0.00 N ATOM 11 CA LEU A 2 -12.715 -1.515 -2.798 1.00 0.00 C ATOM 12 C LEU A 2 -11.863 -0.278 -3.053 1.00 0.00 C ATOM 13 O LEU A 2 -10.637 -0.358 -3.125 1.00 0.00 O ATOM 14 CB LEU A 2 -13.905 -1.538 -3.764 1.00 0.00 C ATOM 15 CG LEU A 2 -14.555 -2.909 -3.975 1.00 0.00 C ATOM 16 CD1 LEU A 2 -15.610 -2.835 -5.069 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.503 -3.953 -4.318 1.00 0.00 C ATOM 0 H LEU A 2 -13.105 -0.629 -0.940 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.109 -2.405 -2.967 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -14.664 -0.848 -3.395 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.573 -1.160 -4.731 1.00 0.00 H new ATOM 0 HG LEU A 2 -15.042 -3.205 -3.046 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -16.062 -3.818 -5.206 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -16.380 -2.118 -4.784 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -15.145 -2.516 -6.002 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.984 -4.920 -4.464 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.987 -3.663 -5.233 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.783 -4.026 -3.503 1.00 0.00 H new ATOM 29 N GLY A 3 -12.523 0.869 -3.173 1.00 0.00 N ATOM 30 CA GLY A 3 -11.816 2.114 -3.400 1.00 0.00 C ATOM 31 C GLY A 3 -11.427 2.797 -2.102 1.00 0.00 C ATOM 32 O GLY A 3 -10.546 3.657 -2.084 1.00 0.00 O ATOM 0 H GLY A 3 -13.538 0.958 -3.117 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.920 1.919 -3.989 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.443 2.784 -3.987 1.00 0.00 H new ATOM 36 N SER A 4 -12.074 2.397 -1.010 1.00 0.00 N ATOM 37 CA SER A 4 -11.782 2.956 0.305 1.00 0.00 C ATOM 38 C SER A 4 -10.571 2.255 0.899 1.00 0.00 C ATOM 39 O SER A 4 -9.810 2.834 1.674 1.00 0.00 O ATOM 40 CB SER A 4 -12.989 2.809 1.236 1.00 0.00 C ATOM 41 OG SER A 4 -13.922 1.875 0.720 1.00 0.00 O ATOM 0 H SER A 4 -12.805 1.686 -1.011 1.00 0.00 H new ATOM 0 HA SER A 4 -11.565 4.019 0.195 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.654 2.486 2.222 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.473 3.777 1.365 1.00 0.00 H new ATOM 0 HG SER A 4 -14.682 1.799 1.334 1.00 0.00 H new ATOM 47 N VAL A 5 -10.398 1.001 0.500 1.00 0.00 N ATOM 48 CA VAL A 5 -9.281 0.188 0.949 1.00 0.00 C ATOM 49 C VAL A 5 -8.010 0.626 0.256 1.00 0.00 C ATOM 50 O VAL A 5 -6.911 0.432 0.769 1.00 0.00 O ATOM 51 CB VAL A 5 -9.500 -1.278 0.602 1.00 0.00 C ATOM 52 CG1 VAL A 5 -8.472 -2.157 1.299 1.00 0.00 C ATOM 53 CG2 VAL A 5 -10.919 -1.718 0.937 1.00 0.00 C ATOM 0 H VAL A 5 -11.029 0.522 -0.143 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.202 0.311 2.029 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.367 -1.392 -0.474 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.648 -3.200 1.037 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.470 -1.867 0.982 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.561 -2.034 2.378 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.045 -2.769 0.678 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.100 -1.583 2.003 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.630 -1.117 0.370 1.00 0.00 H new ATOM 63 N PHE A 6 -8.178 1.220 -0.926 1.00 0.00 N ATOM 64 CA PHE A 6 -7.056 1.707 -1.720 1.00 0.00 C ATOM 65 C PHE A 6 -6.019 2.387 -0.828 1.00 0.00 C ATOM 66 O PHE A 6 -4.835 2.443 -1.159 1.00 0.00 O ATOM 67 CB PHE A 6 -7.570 2.678 -2.790 1.00 0.00 C ATOM 68 CG PHE A 6 -7.400 4.130 -2.432 1.00 0.00 C ATOM 69 CD1 PHE A 6 -6.554 4.944 -3.168 1.00 0.00 C ATOM 70 CD2 PHE A 6 -8.079 4.674 -1.354 1.00 0.00 C ATOM 71 CE1 PHE A 6 -6.390 6.276 -2.835 1.00 0.00 C ATOM 72 CE2 PHE A 6 -7.921 6.004 -1.017 1.00 0.00 C ATOM 73 CZ PHE A 6 -7.075 6.806 -1.758 1.00 0.00 C ATOM 0 H PHE A 6 -9.090 1.375 -1.355 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.572 0.861 -2.209 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.047 2.482 -3.726 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.627 2.480 -2.968 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.017 4.534 -4.011 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.740 4.051 -0.770 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.728 6.901 -3.416 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.458 6.416 -0.176 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.949 7.846 -1.496 1.00 0.00 H new ATOM 83 N GLY A 7 -6.482 2.889 0.311 1.00 0.00 N ATOM 84 CA GLY A 7 -5.592 3.546 1.248 1.00 0.00 C ATOM 85 C GLY A 7 -4.582 2.579 1.827 1.00 0.00 C ATOM 86 O GLY A 7 -3.407 2.910 1.983 1.00 0.00 O ATOM 0 H GLY A 7 -7.459 2.852 0.602 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.070 4.361 0.746 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.175 3.990 2.055 1.00 0.00 H new ATOM 90 N ARG A 8 -5.046 1.372 2.135 1.00 0.00 N ATOM 91 CA ARG A 8 -4.188 0.335 2.687 1.00 0.00 C ATOM 92 C ARG A 8 -3.351 -0.306 1.586 1.00 0.00 C ATOM 93 O ARG A 8 -2.144 -0.491 1.738 1.00 0.00 O ATOM 94 CB ARG A 8 -5.028 -0.733 3.391 1.00 0.00 C ATOM 95 CG ARG A 8 -5.384 -0.379 4.824 1.00 0.00 C ATOM 96 CD ARG A 8 -6.828 0.080 4.942 1.00 0.00 C ATOM 97 NE ARG A 8 -6.998 1.077 5.993 1.00 0.00 N ATOM 98 CZ ARG A 8 -8.171 1.380 6.545 1.00 0.00 C ATOM 99 NH1 ARG A 8 -9.279 0.770 6.142 1.00 0.00 N ATOM 100 NH2 ARG A 8 -8.235 2.295 7.502 1.00 0.00 N ATOM 0 H ARG A 8 -6.018 1.089 2.010 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.519 0.795 3.415 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.946 -0.892 2.826 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.482 -1.676 3.383 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.223 -1.246 5.465 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.720 0.409 5.181 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.155 0.497 3.990 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.466 -0.779 5.150 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.170 1.571 6.325 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.234 0.065 5.406 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.175 1.006 6.568 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.386 2.766 7.815 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.133 2.528 7.926 1.00 0.00 H new ATOM 114 N LEU A 9 -4.001 -0.642 0.472 1.00 0.00 N ATOM 115 CA LEU A 9 -3.311 -1.259 -0.656 1.00 0.00 C ATOM 116 C LEU A 9 -2.149 -0.386 -1.128 1.00 0.00 C ATOM 117 O LEU A 9 -0.994 -0.804 -1.097 1.00 0.00 O ATOM 118 CB LEU A 9 -4.286 -1.501 -1.811 1.00 0.00 C ATOM 119 CG LEU A 9 -5.038 -2.834 -1.757 1.00 0.00 C ATOM 120 CD1 LEU A 9 -6.407 -2.650 -1.119 1.00 0.00 C ATOM 121 CD2 LEU A 9 -5.175 -3.424 -3.152 1.00 0.00 C ATOM 0 H LEU A 9 -5.000 -0.497 0.328 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.911 -2.217 -0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.015 -0.691 -1.827 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.733 -1.451 -2.749 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.464 -3.528 -1.143 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.926 -3.608 -1.089 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.287 -2.271 -0.104 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.989 -1.940 -1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.712 -4.371 -3.095 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.727 -2.731 -3.787 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.185 -3.593 -3.574 1.00 0.00 H new ATOM 133 N ALA A 10 -2.466 0.835 -1.552 1.00 0.00 N ATOM 134 CA ALA A 10 -1.456 1.786 -2.029 1.00 0.00 C ATOM 135 C ALA A 10 -0.228 1.823 -1.120 1.00 0.00 C ATOM 136 O ALA A 10 0.857 2.223 -1.542 1.00 0.00 O ATOM 137 CB ALA A 10 -2.063 3.176 -2.142 1.00 0.00 C ATOM 0 H ALA A 10 -3.420 1.194 -1.576 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.126 1.449 -3.012 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.306 3.876 -2.497 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.895 3.154 -2.846 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.423 3.496 -1.164 1.00 0.00 H new ATOM 143 N ARG A 11 -0.408 1.408 0.128 1.00 0.00 N ATOM 144 CA ARG A 11 0.669 1.393 1.096 1.00 0.00 C ATOM 145 C ARG A 11 1.427 0.070 1.037 1.00 0.00 C ATOM 146 O ARG A 11 2.656 0.059 1.024 1.00 0.00 O ATOM 147 CB ARG A 11 0.099 1.638 2.499 1.00 0.00 C ATOM 148 CG ARG A 11 1.038 1.268 3.639 1.00 0.00 C ATOM 149 CD ARG A 11 0.444 0.170 4.505 1.00 0.00 C ATOM 150 NE ARG A 11 0.937 -1.154 4.134 1.00 0.00 N ATOM 151 CZ ARG A 11 0.868 -2.221 4.928 1.00 0.00 C ATOM 152 NH1 ARG A 11 0.334 -2.123 6.140 1.00 0.00 N ATOM 153 NH2 ARG A 11 1.332 -3.391 4.509 1.00 0.00 N ATOM 0 H ARG A 11 -1.301 1.075 0.491 1.00 0.00 H new ATOM 0 HA ARG A 11 1.375 2.189 0.859 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.165 2.692 2.591 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.824 1.068 2.606 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.994 0.938 3.233 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.238 2.149 4.250 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.683 0.365 5.550 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.642 0.189 4.418 1.00 0.00 H new ATOM 0 HE ARG A 11 1.359 -1.268 3.212 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.026 -1.227 6.468 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.284 -2.944 6.743 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.742 -3.474 3.579 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.279 -4.208 5.117 1.00 0.00 H new ATOM 167 N ILE A 12 0.699 -1.048 0.999 1.00 0.00 N ATOM 168 CA ILE A 12 1.349 -2.355 0.945 1.00 0.00 C ATOM 169 C ILE A 12 2.267 -2.461 -0.260 1.00 0.00 C ATOM 170 O ILE A 12 3.347 -3.047 -0.175 1.00 0.00 O ATOM 171 CB ILE A 12 0.352 -3.530 0.937 1.00 0.00 C ATOM 172 CG1 ILE A 12 -0.441 -3.591 -0.373 1.00 0.00 C ATOM 173 CG2 ILE A 12 -0.589 -3.435 2.128 1.00 0.00 C ATOM 174 CD1 ILE A 12 -0.190 -4.854 -1.168 1.00 0.00 C ATOM 0 H ILE A 12 -0.321 -1.074 1.004 1.00 0.00 H new ATOM 0 HA ILE A 12 1.935 -2.430 1.861 1.00 0.00 H new ATOM 0 HB ILE A 12 0.927 -4.453 1.015 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.505 -3.517 -0.149 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.183 -2.727 -0.986 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.287 -4.272 2.108 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.011 -3.466 3.052 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.144 -2.498 2.079 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.782 -4.832 -2.083 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.868 -4.920 -1.422 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.474 -5.721 -0.572 1.00 0.00 H new ATOM 186 N LEU A 13 1.860 -1.864 -1.375 1.00 0.00 N ATOM 187 CA LEU A 13 2.693 -1.879 -2.571 1.00 0.00 C ATOM 188 C LEU A 13 3.988 -1.159 -2.254 1.00 0.00 C ATOM 189 O LEU A 13 5.061 -1.550 -2.708 1.00 0.00 O ATOM 190 CB LEU A 13 2.005 -1.229 -3.781 1.00 0.00 C ATOM 191 CG LEU A 13 0.864 -0.263 -3.463 1.00 0.00 C ATOM 192 CD1 LEU A 13 0.968 0.991 -4.320 1.00 0.00 C ATOM 193 CD2 LEU A 13 -0.479 -0.949 -3.680 1.00 0.00 C ATOM 0 H LEU A 13 0.973 -1.371 -1.476 1.00 0.00 H new ATOM 0 HA LEU A 13 2.881 -2.916 -2.847 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.759 -0.693 -4.358 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.617 -2.021 -4.422 1.00 0.00 H new ATOM 0 HG LEU A 13 0.940 0.033 -2.417 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.147 1.666 -4.079 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.917 1.489 -4.122 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.915 0.717 -5.374 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.285 -0.252 -3.451 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.561 -1.269 -4.719 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.554 -1.818 -3.026 1.00 0.00 H new ATOM 205 N GLY A 14 3.880 -0.123 -1.426 1.00 0.00 N ATOM 206 CA GLY A 14 5.061 0.604 -1.016 1.00 0.00 C ATOM 207 C GLY A 14 5.912 -0.232 -0.078 1.00 0.00 C ATOM 208 O GLY A 14 7.082 0.061 0.137 1.00 0.00 O ATOM 0 H GLY A 14 3.002 0.221 -1.037 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.645 0.882 -1.893 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.769 1.530 -0.521 1.00 0.00 H new ATOM 212 N ARG A 15 5.301 -1.286 0.471 1.00 0.00 N ATOM 213 CA ARG A 15 5.970 -2.208 1.392 1.00 0.00 C ATOM 214 C ARG A 15 6.403 -3.475 0.659 1.00 0.00 C ATOM 215 O ARG A 15 6.516 -4.546 1.256 1.00 0.00 O ATOM 216 CB ARG A 15 5.046 -2.566 2.557 1.00 0.00 C ATOM 217 CG ARG A 15 4.999 -1.499 3.637 1.00 0.00 C ATOM 218 CD ARG A 15 4.185 -0.296 3.191 1.00 0.00 C ATOM 219 NE ARG A 15 4.341 0.842 4.096 1.00 0.00 N ATOM 220 CZ ARG A 15 3.832 0.889 5.325 1.00 0.00 C ATOM 221 NH1 ARG A 15 3.136 -0.135 5.803 1.00 0.00 N ATOM 222 NH2 ARG A 15 4.020 1.964 6.078 1.00 0.00 N ATOM 0 H ARG A 15 4.326 -1.524 0.288 1.00 0.00 H new ATOM 0 HA ARG A 15 6.856 -1.712 1.788 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.039 -2.731 2.175 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.377 -3.506 2.999 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.566 -1.917 4.545 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.013 -1.183 3.884 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.492 -0.004 2.187 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.132 -0.572 3.135 1.00 0.00 H new ATOM 0 HE ARG A 15 4.872 1.648 3.766 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.989 -0.964 5.228 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.749 -0.093 6.746 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.554 2.754 5.715 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.630 2.001 7.020 1.00 0.00 H new ATOM 236 N VAL A 16 6.645 -3.338 -0.636 1.00 0.00 N ATOM 237 CA VAL A 16 7.070 -4.456 -1.468 1.00 0.00 C ATOM 238 C VAL A 16 8.493 -4.201 -1.867 1.00 0.00 C ATOM 239 O VAL A 16 9.384 -5.024 -1.657 1.00 0.00 O ATOM 240 CB VAL A 16 6.157 -4.651 -2.709 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.597 -3.795 -3.892 1.00 0.00 C ATOM 242 CG2 VAL A 16 6.112 -6.120 -3.102 1.00 0.00 C ATOM 0 H VAL A 16 6.553 -2.455 -1.138 1.00 0.00 H new ATOM 0 HA VAL A 16 6.991 -5.385 -0.903 1.00 0.00 H new ATOM 0 HB VAL A 16 5.156 -4.321 -2.431 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.927 -3.967 -4.735 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.564 -2.742 -3.611 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.614 -4.063 -4.177 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.469 -6.244 -3.973 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.118 -6.463 -3.342 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.717 -6.707 -2.273 1.00 0.00 H new ATOM 252 N ILE A 17 8.706 -2.987 -2.340 1.00 0.00 N ATOM 253 CA ILE A 17 10.018 -2.531 -2.654 1.00 0.00 C ATOM 254 C ILE A 17 10.016 -1.038 -2.444 1.00 0.00 C ATOM 255 O ILE A 17 9.883 -0.250 -3.380 1.00 0.00 O ATOM 256 CB ILE A 17 10.424 -2.858 -4.106 1.00 0.00 C ATOM 257 CG1 ILE A 17 10.412 -4.371 -4.332 1.00 0.00 C ATOM 258 CG2 ILE A 17 11.799 -2.284 -4.416 1.00 0.00 C ATOM 259 CD1 ILE A 17 11.428 -5.113 -3.491 1.00 0.00 C ATOM 0 H ILE A 17 7.968 -2.304 -2.511 1.00 0.00 H new ATOM 0 HA ILE A 17 10.743 -3.035 -2.015 1.00 0.00 H new ATOM 0 HB ILE A 17 9.700 -2.401 -4.781 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.417 -4.756 -4.110 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.605 -4.575 -5.385 1.00 0.00 H new ATOM 0 HG21 ILE A 17 12.070 -2.524 -5.444 1.00 0.00 H new ATOM 0 HG22 ILE A 17 11.778 -1.202 -4.289 1.00 0.00 H new ATOM 0 HG23 ILE A 17 12.535 -2.715 -3.737 1.00 0.00 H new ATOM 0 HD11 ILE A 17 11.365 -6.181 -3.702 1.00 0.00 H new ATOM 0 HD12 ILE A 17 12.429 -4.755 -3.730 1.00 0.00 H new ATOM 0 HD13 ILE A 17 11.223 -4.939 -2.435 1.00 0.00 H new ATOM 271 N PRO A 18 10.198 -0.648 -1.186 1.00 0.00 N ATOM 272 CA PRO A 18 10.262 0.705 -0.749 1.00 0.00 C ATOM 273 C PRO A 18 11.703 1.181 -0.755 1.00 0.00 C ATOM 274 O PRO A 18 12.618 0.443 -1.119 1.00 0.00 O ATOM 275 CB PRO A 18 9.698 0.661 0.685 1.00 0.00 C ATOM 276 CG PRO A 18 9.528 -0.793 0.993 1.00 0.00 C ATOM 277 CD PRO A 18 10.346 -1.505 -0.035 1.00 0.00 C ATOM 0 HA PRO A 18 9.706 1.392 -1.388 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.379 1.136 1.391 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.748 1.192 0.751 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.872 -1.026 2.001 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.480 -1.088 0.937 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.388 -1.602 0.269 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.974 -2.512 -0.226 1.00 0.00 H new ATOM 285 N LYS A 19 11.884 2.404 -0.350 1.00 0.00 N ATOM 286 CA LYS A 19 13.207 3.015 -0.291 1.00 0.00 C ATOM 287 C LYS A 19 14.064 2.356 0.787 1.00 0.00 C ATOM 288 O LYS A 19 15.290 2.312 0.677 1.00 0.00 O ATOM 289 CB LYS A 19 13.087 4.518 -0.025 1.00 0.00 C ATOM 290 CG LYS A 19 12.565 4.856 1.365 1.00 0.00 C ATOM 291 CD LYS A 19 13.571 5.680 2.159 1.00 0.00 C ATOM 292 CE LYS A 19 13.894 5.037 3.499 1.00 0.00 C ATOM 293 NZ LYS A 19 15.362 4.969 3.741 1.00 0.00 N1+ ATOM 0 H LYS A 19 11.127 3.018 -0.048 1.00 0.00 H new ATOM 0 HA LYS A 19 13.694 2.865 -1.255 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.065 4.980 -0.158 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.423 4.957 -0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.630 5.409 1.278 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.342 3.935 1.904 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.487 5.792 1.579 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.172 6.681 2.323 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.420 5.606 4.299 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.474 4.032 3.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.555 4.311 4.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.840 4.634 2.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.717 5.915 3.988 1.00 0.00 H new ATOM 307 N VAL A 20 13.412 1.842 1.827 1.00 0.00 N ATOM 308 CA VAL A 20 14.114 1.182 2.922 1.00 0.00 C ATOM 309 C VAL A 20 15.122 2.120 3.578 1.00 0.00 C ATOM 310 O VAL A 20 16.194 2.347 2.979 1.00 0.00 O ATOM 311 CB VAL A 20 14.846 -0.083 2.438 1.00 0.00 C ATOM 312 CG1 VAL A 20 15.364 -0.886 3.621 1.00 0.00 C ATOM 313 CG2 VAL A 20 13.930 -0.931 1.567 1.00 0.00 C ATOM 314 OXT VAL A 20 14.831 2.620 4.685 1.00 0.00 O ATOM 0 H VAL A 20 12.398 1.870 1.933 1.00 0.00 H new ATOM 0 HA VAL A 20 13.358 0.898 3.655 1.00 0.00 H new ATOM 0 HB VAL A 20 15.701 0.223 1.835 1.00 0.00 H new ATOM 0 HG11 VAL A 20 15.878 -1.776 3.259 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.058 -0.276 4.199 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.527 -1.182 4.254 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.465 -1.821 1.235 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.054 -1.229 2.143 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.614 -0.352 0.699 1.00 0.00 H new TER 324 VAL A 20