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+ -127:sc= 0.032 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 151:sc= -1.15! (180deg=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.647 -1.446 0.443 1.00 0.00 N1+ ATOM 2 CA GLY A 1 -14.192 -1.658 0.210 1.00 0.00 C ATOM 3 C GLY A 1 -13.783 -1.353 -1.218 1.00 0.00 C ATOM 4 O GLY A 1 -14.452 -0.587 -1.911 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.780 -0.816 1.259 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.074 -1.014 -0.401 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.105 -2.360 0.634 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.622 -1.026 0.891 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.936 -2.691 0.445 1.00 0.00 H new ATOM 10 N LEU A 2 -12.679 -1.952 -1.657 1.00 0.00 N ATOM 11 CA LEU A 2 -12.176 -1.740 -3.011 1.00 0.00 C ATOM 12 C LEU A 2 -11.636 -0.323 -3.168 1.00 0.00 C ATOM 13 O LEU A 2 -10.435 -0.122 -3.351 1.00 0.00 O ATOM 14 CB LEU A 2 -13.277 -1.999 -4.045 1.00 0.00 C ATOM 15 CG LEU A 2 -14.238 -3.142 -3.705 1.00 0.00 C ATOM 16 CD1 LEU A 2 -15.170 -3.420 -4.873 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.464 -4.397 -3.328 1.00 0.00 C ATOM 0 H LEU A 2 -12.115 -2.589 -1.094 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.363 -2.446 -3.183 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.856 -1.084 -4.171 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.808 -2.214 -5.005 1.00 0.00 H new ATOM 0 HG LEU A 2 -14.841 -2.841 -2.848 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -15.846 -4.235 -4.613 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.750 -2.525 -5.096 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -14.583 -3.700 -5.748 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.164 -5.198 -3.090 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.835 -4.701 -4.164 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.838 -4.191 -2.459 1.00 0.00 H new ATOM 29 N GLY A 3 -12.530 0.657 -3.087 1.00 0.00 N ATOM 30 CA GLY A 3 -12.124 2.043 -3.213 1.00 0.00 C ATOM 31 C GLY A 3 -11.798 2.671 -1.872 1.00 0.00 C ATOM 32 O GLY A 3 -11.029 3.629 -1.797 1.00 0.00 O ATOM 0 H GLY A 3 -13.529 0.515 -2.936 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.251 2.106 -3.863 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.921 2.611 -3.693 1.00 0.00 H new ATOM 36 N SER A 4 -12.371 2.118 -0.807 1.00 0.00 N ATOM 37 CA SER A 4 -12.123 2.614 0.540 1.00 0.00 C ATOM 38 C SER A 4 -10.832 2.017 1.075 1.00 0.00 C ATOM 39 O SER A 4 -10.095 2.650 1.831 1.00 0.00 O ATOM 40 CB SER A 4 -13.291 2.265 1.465 1.00 0.00 C ATOM 41 OG SER A 4 -14.532 2.416 0.798 1.00 0.00 O ATOM 0 H SER A 4 -13.011 1.325 -0.852 1.00 0.00 H new ATOM 0 HA SER A 4 -12.028 3.699 0.504 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.186 1.239 1.817 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.267 2.908 2.345 1.00 0.00 H new ATOM 0 HG SER A 4 -15.262 2.185 1.410 1.00 0.00 H new ATOM 47 N VAL A 5 -10.574 0.785 0.657 1.00 0.00 N ATOM 48 CA VAL A 5 -9.383 0.056 1.055 1.00 0.00 C ATOM 49 C VAL A 5 -8.189 0.490 0.229 1.00 0.00 C ATOM 50 O VAL A 5 -7.048 0.402 0.675 1.00 0.00 O ATOM 51 CB VAL A 5 -9.565 -1.440 0.837 1.00 0.00 C ATOM 52 CG1 VAL A 5 -8.479 -2.228 1.555 1.00 0.00 C ATOM 53 CG2 VAL A 5 -10.951 -1.896 1.272 1.00 0.00 C ATOM 0 H VAL A 5 -11.188 0.264 0.031 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.216 0.269 2.111 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.473 -1.636 -0.231 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.630 -3.294 1.385 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.502 -1.934 1.171 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.526 -2.021 2.624 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.051 -2.968 1.104 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.089 -1.680 2.331 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.707 -1.366 0.692 1.00 0.00 H new ATOM 63 N PHE A 6 -8.465 0.958 -0.989 1.00 0.00 N ATOM 64 CA PHE A 6 -7.419 1.417 -1.898 1.00 0.00 C ATOM 65 C PHE A 6 -6.388 2.258 -1.147 1.00 0.00 C ATOM 66 O PHE A 6 -5.228 2.352 -1.549 1.00 0.00 O ATOM 67 CB PHE A 6 -8.044 2.217 -3.051 1.00 0.00 C ATOM 68 CG PHE A 6 -7.892 3.711 -2.927 1.00 0.00 C ATOM 69 CD1 PHE A 6 -8.412 4.385 -1.834 1.00 0.00 C ATOM 70 CD2 PHE A 6 -7.228 4.437 -3.903 1.00 0.00 C ATOM 71 CE1 PHE A 6 -8.272 5.755 -1.715 1.00 0.00 C ATOM 72 CE2 PHE A 6 -7.085 5.807 -3.790 1.00 0.00 C ATOM 73 CZ PHE A 6 -7.608 6.467 -2.695 1.00 0.00 C ATOM 0 H PHE A 6 -9.409 1.028 -1.368 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.905 0.550 -2.314 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.591 1.895 -3.988 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.105 1.976 -3.111 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.933 3.833 -1.066 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.818 3.926 -4.762 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.681 6.268 -0.857 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.565 6.361 -4.557 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.498 7.538 -2.605 1.00 0.00 H new ATOM 83 N GLY A 7 -6.829 2.855 -0.045 1.00 0.00 N ATOM 84 CA GLY A 7 -5.943 3.670 0.763 1.00 0.00 C ATOM 85 C GLY A 7 -4.947 2.824 1.526 1.00 0.00 C ATOM 86 O GLY A 7 -3.784 3.201 1.679 1.00 0.00 O ATOM 0 H GLY A 7 -7.786 2.788 0.303 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.409 4.372 0.123 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.531 4.262 1.464 1.00 0.00 H new ATOM 90 N ARG A 8 -5.406 1.670 1.996 1.00 0.00 N ATOM 91 CA ARG A 8 -4.554 0.751 2.736 1.00 0.00 C ATOM 92 C ARG A 8 -3.574 0.063 1.795 1.00 0.00 C ATOM 93 O ARG A 8 -2.361 0.190 1.951 1.00 0.00 O ATOM 94 CB ARG A 8 -5.402 -0.295 3.464 1.00 0.00 C ATOM 95 CG ARG A 8 -5.759 0.095 4.889 1.00 0.00 C ATOM 96 CD ARG A 8 -6.810 1.193 4.920 1.00 0.00 C ATOM 97 NE ARG A 8 -6.242 2.486 5.296 1.00 0.00 N ATOM 98 CZ ARG A 8 -6.829 3.654 5.044 1.00 0.00 C ATOM 99 NH1 ARG A 8 -8.000 3.694 4.420 1.00 0.00 N ATOM 100 NH2 ARG A 8 -6.247 4.784 5.419 1.00 0.00 N ATOM 0 H ARG A 8 -6.367 1.349 1.876 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.991 1.322 3.474 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.320 -0.462 2.901 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.862 -1.241 3.480 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.129 -0.779 5.425 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.863 0.433 5.410 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.278 1.274 3.939 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.595 0.923 5.626 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.344 2.494 5.779 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.454 2.827 4.131 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.446 4.591 4.229 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.348 4.759 5.901 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.698 5.678 5.225 1.00 0.00 H new ATOM 114 N LEU A 9 -4.104 -0.659 0.808 1.00 0.00 N ATOM 115 CA LEU A 9 -3.260 -1.357 -0.160 1.00 0.00 C ATOM 116 C LEU A 9 -2.173 -0.430 -0.703 1.00 0.00 C ATOM 117 O LEU A 9 -1.077 -0.871 -1.042 1.00 0.00 O ATOM 118 CB LEU A 9 -4.106 -1.897 -1.316 1.00 0.00 C ATOM 119 CG LEU A 9 -4.775 -3.251 -1.054 1.00 0.00 C ATOM 120 CD1 LEU A 9 -6.289 -3.113 -1.077 1.00 0.00 C ATOM 121 CD2 LEU A 9 -4.319 -4.281 -2.076 1.00 0.00 C ATOM 0 H LEU A 9 -5.106 -0.775 0.658 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.782 -2.192 0.352 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.880 -1.166 -1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.473 -1.987 -2.199 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.475 -3.594 -0.064 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.746 -4.085 -0.889 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.602 -2.410 -0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.606 -2.746 -2.053 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.805 -5.235 -1.873 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.587 -3.943 -3.077 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.238 -4.404 -2.011 1.00 0.00 H new ATOM 133 N ALA A 10 -2.492 0.859 -0.772 1.00 0.00 N ATOM 134 CA ALA A 10 -1.561 1.873 -1.267 1.00 0.00 C ATOM 135 C ALA A 10 -0.190 1.775 -0.596 1.00 0.00 C ATOM 136 O ALA A 10 0.806 2.263 -1.131 1.00 0.00 O ATOM 137 CB ALA A 10 -2.149 3.261 -1.058 1.00 0.00 C ATOM 0 H ALA A 10 -3.398 1.231 -0.488 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.414 1.693 -2.332 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.451 4.012 -1.429 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.091 3.342 -1.600 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.327 3.425 0.005 1.00 0.00 H new ATOM 143 N ARG A 11 -0.143 1.156 0.579 1.00 0.00 N ATOM 144 CA ARG A 11 1.098 1.013 1.315 1.00 0.00 C ATOM 145 C ARG A 11 1.830 -0.261 0.917 1.00 0.00 C ATOM 146 O ARG A 11 3.044 -0.246 0.735 1.00 0.00 O ATOM 147 CB ARG A 11 0.837 1.074 2.835 1.00 0.00 C ATOM 148 CG ARG A 11 0.827 -0.270 3.568 1.00 0.00 C ATOM 149 CD ARG A 11 -0.587 -0.755 3.838 1.00 0.00 C ATOM 150 NE ARG A 11 -1.452 0.321 4.315 1.00 0.00 N ATOM 151 CZ ARG A 11 -1.681 0.582 5.601 1.00 0.00 C ATOM 152 NH1 ARG A 11 -1.094 -0.137 6.551 1.00 0.00 N ATOM 153 NH2 ARG A 11 -2.493 1.574 5.940 1.00 0.00 N ATOM 0 H ARG A 11 -0.955 0.746 1.039 1.00 0.00 H new ATOM 0 HA ARG A 11 1.749 1.849 1.057 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.599 1.708 3.289 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.123 1.562 2.999 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.358 -1.013 2.973 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.364 -0.174 4.511 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.005 -1.179 2.925 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.561 -1.555 4.578 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.910 0.910 3.619 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.462 -0.896 6.298 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.275 0.070 7.533 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.941 2.136 5.216 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.669 1.775 6.924 1.00 0.00 H new ATOM 167 N ILE A 12 1.101 -1.368 0.785 1.00 0.00 N ATOM 168 CA ILE A 12 1.733 -2.631 0.416 1.00 0.00 C ATOM 169 C ILE A 12 2.541 -2.485 -0.864 1.00 0.00 C ATOM 170 O ILE A 12 3.594 -3.104 -1.016 1.00 0.00 O ATOM 171 CB ILE A 12 0.726 -3.778 0.249 1.00 0.00 C ATOM 172 CG1 ILE A 12 -0.303 -3.458 -0.835 1.00 0.00 C ATOM 173 CG2 ILE A 12 0.036 -4.075 1.572 1.00 0.00 C ATOM 174 CD1 ILE A 12 -0.678 -4.654 -1.682 1.00 0.00 C ATOM 0 H ILE A 12 0.092 -1.416 0.925 1.00 0.00 H new ATOM 0 HA ILE A 12 2.395 -2.885 1.244 1.00 0.00 H new ATOM 0 HB ILE A 12 1.275 -4.666 -0.065 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.202 -3.059 -0.365 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.093 -2.675 -1.481 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.675 -4.890 1.437 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.781 -4.362 2.314 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.493 -3.186 1.914 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.412 -4.354 -2.430 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.211 -5.040 -2.180 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.104 -5.430 -1.047 1.00 0.00 H new ATOM 186 N LEU A 13 2.067 -1.635 -1.766 1.00 0.00 N ATOM 187 CA LEU A 13 2.792 -1.389 -3.008 1.00 0.00 C ATOM 188 C LEU A 13 4.099 -0.705 -2.665 1.00 0.00 C ATOM 189 O LEU A 13 5.103 -0.858 -3.360 1.00 0.00 O ATOM 190 CB LEU A 13 1.993 -0.531 -4.001 1.00 0.00 C ATOM 191 CG LEU A 13 0.853 0.293 -3.406 1.00 0.00 C ATOM 192 CD1 LEU A 13 0.788 1.666 -4.061 1.00 0.00 C ATOM 193 CD2 LEU A 13 -0.467 -0.445 -3.577 1.00 0.00 C ATOM 0 H LEU A 13 1.198 -1.111 -1.665 1.00 0.00 H new ATOM 0 HA LEU A 13 2.967 -2.346 -3.499 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.683 0.148 -4.501 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.580 -1.187 -4.767 1.00 0.00 H new ATOM 0 HG LEU A 13 1.040 0.433 -2.341 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.030 2.239 -3.625 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.728 2.193 -3.896 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.619 1.551 -5.132 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.274 0.150 -3.150 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.658 -0.608 -4.638 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.415 -1.406 -3.066 1.00 0.00 H new ATOM 205 N GLY A 14 4.078 0.033 -1.558 1.00 0.00 N ATOM 206 CA GLY A 14 5.271 0.708 -1.103 1.00 0.00 C ATOM 207 C GLY A 14 6.024 -0.118 -0.074 1.00 0.00 C ATOM 208 O GLY A 14 7.192 0.132 0.186 1.00 0.00 O ATOM 0 H GLY A 14 3.255 0.173 -0.972 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.921 0.911 -1.954 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.002 1.672 -0.670 1.00 0.00 H new ATOM 212 N ARG A 15 5.341 -1.109 0.506 1.00 0.00 N ATOM 213 CA ARG A 15 5.934 -1.996 1.514 1.00 0.00 C ATOM 214 C ARG A 15 6.340 -3.328 0.892 1.00 0.00 C ATOM 215 O ARG A 15 6.395 -4.353 1.571 1.00 0.00 O ATOM 216 CB ARG A 15 4.958 -2.231 2.667 1.00 0.00 C ATOM 217 CG ARG A 15 4.942 -1.104 3.686 1.00 0.00 C ATOM 218 CD ARG A 15 4.136 0.081 3.185 1.00 0.00 C ATOM 219 NE ARG A 15 3.972 1.109 4.212 1.00 0.00 N ATOM 220 CZ ARG A 15 4.959 1.888 4.646 1.00 0.00 C ATOM 221 NH1 ARG A 15 6.179 1.771 4.139 1.00 0.00 N ATOM 222 NH2 ARG A 15 4.723 2.791 5.589 1.00 0.00 N ATOM 0 H ARG A 15 4.366 -1.319 0.292 1.00 0.00 H new ATOM 0 HA ARG A 15 6.827 -1.509 1.906 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.954 -2.359 2.262 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.220 -3.162 3.170 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.518 -1.464 4.623 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.963 -0.788 3.898 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.631 0.514 2.315 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.155 -0.262 2.856 1.00 0.00 H new ATOM 0 HE ARG A 15 3.046 1.236 4.620 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.365 1.080 3.412 1.00 0.00 H new ATOM 0 HH12 ARG A 15 6.931 2.372 4.476 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.786 2.887 5.980 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.479 3.389 5.923 1.00 0.00 H new ATOM 236 N VAL A 16 6.627 -3.299 -0.400 1.00 0.00 N ATOM 237 CA VAL A 16 7.035 -4.493 -1.131 1.00 0.00 C ATOM 238 C VAL A 16 8.473 -4.318 -1.508 1.00 0.00 C ATOM 239 O VAL A 16 9.331 -5.145 -1.199 1.00 0.00 O ATOM 240 CB VAL A 16 6.173 -4.742 -2.389 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.232 -3.556 -3.338 1.00 0.00 C ATOM 242 CG2 VAL A 16 6.610 -6.018 -3.093 1.00 0.00 C ATOM 0 H VAL A 16 6.585 -2.454 -0.970 1.00 0.00 H new ATOM 0 HA VAL A 16 6.896 -5.367 -0.494 1.00 0.00 H new ATOM 0 HB VAL A 16 5.138 -4.862 -2.069 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.616 -3.760 -4.214 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.859 -2.666 -2.831 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.263 -3.391 -3.650 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.991 -6.176 -3.976 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.654 -5.929 -3.393 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.498 -6.864 -2.415 1.00 0.00 H new ATOM 252 N ILE A 17 8.735 -3.161 -2.087 1.00 0.00 N ATOM 253 CA ILE A 17 10.067 -2.775 -2.410 1.00 0.00 C ATOM 254 C ILE A 17 10.109 -1.271 -2.333 1.00 0.00 C ATOM 255 O ILE A 17 10.008 -0.566 -3.337 1.00 0.00 O ATOM 256 CB ILE A 17 10.486 -3.235 -3.823 1.00 0.00 C ATOM 257 CG1 ILE A 17 10.357 -4.754 -3.954 1.00 0.00 C ATOM 258 CG2 ILE A 17 11.911 -2.794 -4.124 1.00 0.00 C ATOM 259 CD1 ILE A 17 11.298 -5.521 -3.051 1.00 0.00 C ATOM 0 H ILE A 17 8.023 -2.475 -2.340 1.00 0.00 H new ATOM 0 HA ILE A 17 10.762 -3.244 -1.714 1.00 0.00 H new ATOM 0 HB ILE A 17 9.819 -2.770 -4.549 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.331 -5.044 -3.727 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.547 -5.039 -4.989 1.00 0.00 H new ATOM 0 HG21 ILE A 17 12.191 -3.126 -5.124 1.00 0.00 H new ATOM 0 HG22 ILE A 17 11.974 -1.707 -4.072 1.00 0.00 H new ATOM 0 HG23 ILE A 17 12.590 -3.233 -3.393 1.00 0.00 H new ATOM 0 HD11 ILE A 17 11.151 -6.591 -3.197 1.00 0.00 H new ATOM 0 HD12 ILE A 17 12.328 -5.260 -3.293 1.00 0.00 H new ATOM 0 HD13 ILE A 17 11.094 -5.265 -2.011 1.00 0.00 H new ATOM 271 N PRO A 18 10.287 -0.775 -1.114 1.00 0.00 N ATOM 272 CA PRO A 18 10.384 0.610 -0.803 1.00 0.00 C ATOM 273 C PRO A 18 11.836 1.044 -0.842 1.00 0.00 C ATOM 274 O PRO A 18 12.733 0.252 -1.129 1.00 0.00 O ATOM 275 CB PRO A 18 9.813 0.716 0.624 1.00 0.00 C ATOM 276 CG PRO A 18 9.598 -0.697 1.066 1.00 0.00 C ATOM 277 CD PRO A 18 10.397 -1.526 0.113 1.00 0.00 C ATOM 0 HA PRO A 18 9.849 1.248 -1.506 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.505 1.235 1.287 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.879 1.278 0.634 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.932 -0.844 2.093 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.542 -0.965 1.033 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.433 -1.630 0.435 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.992 -2.533 0.011 1.00 0.00 H new ATOM 285 N LYS A 19 12.047 2.294 -0.552 1.00 0.00 N ATOM 286 CA LYS A 19 13.384 2.875 -0.542 1.00 0.00 C ATOM 287 C LYS A 19 14.230 2.277 0.577 1.00 0.00 C ATOM 288 O LYS A 19 15.452 2.182 0.462 1.00 0.00 O ATOM 289 CB LYS A 19 13.304 4.395 -0.385 1.00 0.00 C ATOM 290 CG LYS A 19 12.666 4.841 0.922 1.00 0.00 C ATOM 291 CD LYS A 19 13.552 5.823 1.675 1.00 0.00 C ATOM 292 CE LYS A 19 14.133 5.203 2.937 1.00 0.00 C ATOM 293 NZ LYS A 19 15.613 5.063 2.856 1.00 0.00 N1+ ATOM 0 H LYS A 19 11.305 2.952 -0.313 1.00 0.00 H new ATOM 0 HA LYS A 19 13.860 2.642 -1.495 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.309 4.812 -0.449 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.734 4.808 -1.217 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.701 5.305 0.716 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.474 3.970 1.549 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.363 6.154 1.026 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.973 6.708 1.938 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.873 5.820 3.797 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.684 4.223 3.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.020 5.119 3.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.852 4.144 2.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.002 5.828 2.268 1.00 0.00 H new ATOM 307 N VAL A 20 13.573 1.874 1.660 1.00 0.00 N ATOM 308 CA VAL A 20 14.264 1.284 2.801 1.00 0.00 C ATOM 309 C VAL A 20 15.230 2.278 3.436 1.00 0.00 C ATOM 310 O VAL A 20 16.338 2.457 2.889 1.00 0.00 O ATOM 311 CB VAL A 20 15.044 0.018 2.397 1.00 0.00 C ATOM 312 CG1 VAL A 20 15.565 -0.706 3.630 1.00 0.00 C ATOM 313 CG2 VAL A 20 14.172 -0.903 1.557 1.00 0.00 C ATOM 314 OXT VAL A 20 14.870 2.869 4.476 1.00 0.00 O ATOM 0 H VAL A 20 12.562 1.945 1.771 1.00 0.00 H new ATOM 0 HA VAL A 20 13.496 1.013 3.525 1.00 0.00 H new ATOM 0 HB VAL A 20 15.900 0.319 1.793 1.00 0.00 H new ATOM 0 HG11 VAL A 20 16.113 -1.597 3.324 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.229 -0.045 4.187 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.727 -0.995 4.264 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.741 -1.791 1.282 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.294 -1.198 2.132 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.855 -0.381 0.654 1.00 0.00 H new TER 324 VAL A 20