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+ -125:sc= 0.0501 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= -1.42 (180deg=-1.52) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.132 -2.105 1.189 1.00 0.00 N1+ ATOM 2 CA GLY A 1 -13.876 -2.031 0.393 1.00 0.00 C ATOM 3 C GLY A 1 -14.097 -1.442 -0.986 1.00 0.00 C ATOM 4 O GLY A 1 -15.101 -0.771 -1.225 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.998 -1.612 2.095 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.905 -1.654 0.660 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.371 -3.101 1.369 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.145 -1.427 0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.453 -3.031 0.294 1.00 0.00 H new ATOM 10 N LEU A 2 -13.155 -1.687 -1.893 1.00 0.00 N ATOM 11 CA LEU A 2 -13.249 -1.171 -3.255 1.00 0.00 C ATOM 12 C LEU A 2 -13.172 0.350 -3.247 1.00 0.00 C ATOM 13 O LEU A 2 -14.194 1.036 -3.259 1.00 0.00 O ATOM 14 CB LEU A 2 -14.551 -1.631 -3.921 1.00 0.00 C ATOM 15 CG LEU A 2 -14.689 -3.144 -4.109 1.00 0.00 C ATOM 16 CD1 LEU A 2 -13.538 -3.686 -4.943 1.00 0.00 C ATOM 17 CD2 LEU A 2 -14.751 -3.848 -2.761 1.00 0.00 C ATOM 0 H LEU A 2 -12.318 -2.240 -1.709 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.411 -1.565 -3.830 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.391 -1.277 -3.323 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -14.630 -1.151 -4.897 1.00 0.00 H new ATOM 0 HG LEU A 2 -15.620 -3.340 -4.641 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.653 -4.763 -5.066 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.541 -3.207 -5.922 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.594 -3.477 -4.440 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.849 -4.922 -2.916 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.838 -3.644 -2.202 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.610 -3.483 -2.199 1.00 0.00 H new ATOM 29 N GLY A 3 -11.951 0.869 -3.211 1.00 0.00 N ATOM 30 CA GLY A 3 -11.754 2.304 -3.183 1.00 0.00 C ATOM 31 C GLY A 3 -11.466 2.804 -1.782 1.00 0.00 C ATOM 32 O GLY A 3 -10.695 3.745 -1.596 1.00 0.00 O ATOM 0 H GLY A 3 -11.092 0.319 -3.201 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.927 2.571 -3.841 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.643 2.801 -3.571 1.00 0.00 H new ATOM 36 N SER A 4 -12.074 2.154 -0.794 1.00 0.00 N ATOM 37 CA SER A 4 -11.868 2.513 0.604 1.00 0.00 C ATOM 38 C SER A 4 -10.597 1.857 1.116 1.00 0.00 C ATOM 39 O SER A 4 -9.848 2.432 1.906 1.00 0.00 O ATOM 40 CB SER A 4 -13.065 2.078 1.453 1.00 0.00 C ATOM 41 OG SER A 4 -14.288 2.344 0.788 1.00 0.00 O ATOM 0 H SER A 4 -12.715 1.374 -0.937 1.00 0.00 H new ATOM 0 HA SER A 4 -11.770 3.596 0.680 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.991 1.013 1.672 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.046 2.602 2.409 1.00 0.00 H new ATOM 0 HG SER A 4 -15.036 2.055 1.351 1.00 0.00 H new ATOM 47 N VAL A 5 -10.369 0.641 0.637 1.00 0.00 N ATOM 48 CA VAL A 5 -9.199 -0.138 1.004 1.00 0.00 C ATOM 49 C VAL A 5 -7.974 0.368 0.273 1.00 0.00 C ATOM 50 O VAL A 5 -6.858 0.285 0.778 1.00 0.00 O ATOM 51 CB VAL A 5 -9.378 -1.602 0.620 1.00 0.00 C ATOM 52 CG1 VAL A 5 -8.317 -2.468 1.280 1.00 0.00 C ATOM 53 CG2 VAL A 5 -10.777 -2.092 0.961 1.00 0.00 C ATOM 0 H VAL A 5 -10.992 0.169 -0.018 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.075 -0.040 2.082 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.254 -1.684 -0.460 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.465 -3.509 0.991 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.328 -2.140 0.959 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.396 -2.378 2.363 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.875 -3.139 0.676 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -10.947 -1.990 2.033 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.513 -1.498 0.419 1.00 0.00 H new ATOM 63 N PHE A 6 -8.199 0.889 -0.934 1.00 0.00 N ATOM 64 CA PHE A 6 -7.122 1.419 -1.764 1.00 0.00 C ATOM 65 C PHE A 6 -6.136 2.226 -0.920 1.00 0.00 C ATOM 66 O PHE A 6 -4.960 2.349 -1.262 1.00 0.00 O ATOM 67 CB PHE A 6 -7.711 2.276 -2.894 1.00 0.00 C ATOM 68 CG PHE A 6 -7.511 3.759 -2.724 1.00 0.00 C ATOM 69 CD1 PHE A 6 -6.797 4.486 -3.663 1.00 0.00 C ATOM 70 CD2 PHE A 6 -8.037 4.422 -1.627 1.00 0.00 C ATOM 71 CE1 PHE A 6 -6.612 5.848 -3.511 1.00 0.00 C ATOM 72 CE2 PHE A 6 -7.855 5.783 -1.469 1.00 0.00 C ATOM 73 CZ PHE A 6 -7.142 6.496 -2.412 1.00 0.00 C ATOM 0 H PHE A 6 -9.124 0.954 -1.359 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.574 0.587 -2.207 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.262 1.968 -3.838 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.779 2.073 -2.968 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.380 3.983 -4.523 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.596 3.869 -0.887 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.054 6.404 -4.250 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.270 6.288 -0.609 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.999 7.560 -2.291 1.00 0.00 H new ATOM 83 N GLY A 7 -6.628 2.754 0.195 1.00 0.00 N ATOM 84 CA GLY A 7 -5.781 3.522 1.086 1.00 0.00 C ATOM 85 C GLY A 7 -4.702 2.659 1.705 1.00 0.00 C ATOM 86 O GLY A 7 -3.555 3.083 1.845 1.00 0.00 O ATOM 0 H GLY A 7 -7.598 2.664 0.497 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.321 4.343 0.535 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.389 3.968 1.874 1.00 0.00 H new ATOM 90 N ARG A 8 -5.075 1.433 2.059 1.00 0.00 N ATOM 91 CA ARG A 8 -4.142 0.484 2.651 1.00 0.00 C ATOM 92 C ARG A 8 -3.292 -0.160 1.564 1.00 0.00 C ATOM 93 O ARG A 8 -2.072 -0.266 1.693 1.00 0.00 O ATOM 94 CB ARG A 8 -4.893 -0.602 3.430 1.00 0.00 C ATOM 95 CG ARG A 8 -6.158 -0.108 4.115 1.00 0.00 C ATOM 96 CD ARG A 8 -5.886 1.113 4.978 1.00 0.00 C ATOM 97 NE ARG A 8 -6.856 2.179 4.738 1.00 0.00 N ATOM 98 CZ ARG A 8 -7.162 3.121 5.628 1.00 0.00 C ATOM 99 NH1 ARG A 8 -6.564 3.146 6.813 1.00 0.00 N ATOM 100 NH2 ARG A 8 -8.066 4.044 5.330 1.00 0.00 N ATOM 0 H ARG A 8 -6.023 1.073 1.945 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.496 1.026 3.342 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.154 -1.410 2.747 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.225 -1.023 4.182 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.908 0.137 3.363 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.574 -0.905 4.732 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.914 0.827 6.030 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.881 1.484 4.775 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.327 2.203 3.834 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.865 2.441 7.047 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.803 3.871 7.490 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.526 4.032 4.420 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.301 4.766 6.011 1.00 0.00 H new ATOM 114 N LEU A 9 -3.950 -0.590 0.490 1.00 0.00 N ATOM 115 CA LEU A 9 -3.261 -1.226 -0.629 1.00 0.00 C ATOM 116 C LEU A 9 -2.105 -0.362 -1.131 1.00 0.00 C ATOM 117 O LEU A 9 -0.952 -0.786 -1.119 1.00 0.00 O ATOM 118 CB LEU A 9 -4.245 -1.498 -1.769 1.00 0.00 C ATOM 119 CG LEU A 9 -5.152 -2.716 -1.564 1.00 0.00 C ATOM 120 CD1 LEU A 9 -6.616 -2.302 -1.568 1.00 0.00 C ATOM 121 CD2 LEU A 9 -4.892 -3.765 -2.635 1.00 0.00 C ATOM 0 H LEU A 9 -4.960 -0.509 0.371 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.849 -2.172 -0.276 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.871 -0.616 -1.907 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.681 -1.635 -2.691 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.921 -3.153 -0.592 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.243 -3.181 -1.421 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.795 -1.590 -0.762 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.860 -1.838 -2.523 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.546 -4.622 -2.472 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.091 -3.339 -3.618 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.852 -4.087 -2.584 1.00 0.00 H new ATOM 133 N ALA A 10 -2.424 0.857 -1.564 1.00 0.00 N ATOM 134 CA ALA A 10 -1.418 1.795 -2.073 1.00 0.00 C ATOM 135 C ALA A 10 -0.163 1.820 -1.202 1.00 0.00 C ATOM 136 O ALA A 10 0.921 2.170 -1.670 1.00 0.00 O ATOM 137 CB ALA A 10 -2.012 3.192 -2.169 1.00 0.00 C ATOM 0 H ALA A 10 -3.376 1.222 -1.573 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.122 1.452 -3.064 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.258 3.883 -2.548 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.865 3.179 -2.847 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.338 3.517 -1.181 1.00 0.00 H new ATOM 143 N ARG A 11 -0.318 1.453 0.063 1.00 0.00 N ATOM 144 CA ARG A 11 0.788 1.435 0.998 1.00 0.00 C ATOM 145 C ARG A 11 1.508 0.091 0.969 1.00 0.00 C ATOM 146 O ARG A 11 2.735 0.045 0.930 1.00 0.00 O ATOM 147 CB ARG A 11 0.283 1.753 2.406 1.00 0.00 C ATOM 148 CG ARG A 11 1.225 1.316 3.517 1.00 0.00 C ATOM 149 CD ARG A 11 0.797 -0.017 4.101 1.00 0.00 C ATOM 150 NE ARG A 11 -0.594 0.017 4.535 1.00 0.00 N ATOM 151 CZ ARG A 11 -1.139 -0.875 5.358 1.00 0.00 C ATOM 152 NH1 ARG A 11 -0.415 -1.880 5.833 1.00 0.00 N ATOM 153 NH2 ARG A 11 -2.414 -0.762 5.707 1.00 0.00 N ATOM 0 H ARG A 11 -1.210 1.162 0.464 1.00 0.00 H new ATOM 0 HA ARG A 11 1.507 2.199 0.702 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.117 2.827 2.487 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.683 1.269 2.552 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.240 1.237 3.128 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.242 2.072 4.302 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.929 -0.802 3.356 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.438 -0.269 4.946 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.186 0.771 4.186 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.566 -1.972 5.568 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.839 -2.560 6.464 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.976 0.008 5.344 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.833 -1.445 6.338 1.00 0.00 H new ATOM 167 N ILE A 12 0.750 -1.007 0.990 1.00 0.00 N ATOM 168 CA ILE A 12 1.365 -2.331 0.972 1.00 0.00 C ATOM 169 C ILE A 12 2.276 -2.495 -0.233 1.00 0.00 C ATOM 170 O ILE A 12 3.335 -3.117 -0.139 1.00 0.00 O ATOM 171 CB ILE A 12 0.340 -3.480 0.995 1.00 0.00 C ATOM 172 CG1 ILE A 12 -0.434 -3.576 -0.325 1.00 0.00 C ATOM 173 CG2 ILE A 12 -0.617 -3.316 2.167 1.00 0.00 C ATOM 174 CD1 ILE A 12 -0.144 -4.842 -1.103 1.00 0.00 C ATOM 0 H ILE A 12 -0.270 -1.006 1.019 1.00 0.00 H new ATOM 0 HA ILE A 12 1.949 -2.394 1.890 1.00 0.00 H new ATOM 0 HB ILE A 12 0.891 -4.412 1.120 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.502 -3.524 -0.115 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.189 -2.714 -0.945 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.335 -4.136 2.168 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.054 -3.325 3.100 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.149 -2.369 2.073 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.725 -4.844 -2.025 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.918 -4.886 -1.343 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.416 -5.709 -0.501 1.00 0.00 H new ATOM 186 N LEU A 13 1.886 -1.907 -1.357 1.00 0.00 N ATOM 187 CA LEU A 13 2.715 -1.975 -2.554 1.00 0.00 C ATOM 188 C LEU A 13 4.013 -1.249 -2.271 1.00 0.00 C ATOM 189 O LEU A 13 5.079 -1.647 -2.738 1.00 0.00 O ATOM 190 CB LEU A 13 2.025 -1.375 -3.787 1.00 0.00 C ATOM 191 CG LEU A 13 0.927 -0.350 -3.505 1.00 0.00 C ATOM 192 CD1 LEU A 13 1.086 0.866 -4.407 1.00 0.00 C ATOM 193 CD2 LEU A 13 -0.444 -0.986 -3.700 1.00 0.00 C ATOM 0 H LEU A 13 1.016 -1.386 -1.465 1.00 0.00 H new ATOM 0 HA LEU A 13 2.899 -3.024 -2.788 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.784 -0.903 -4.411 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.594 -2.189 -4.370 1.00 0.00 H new ATOM 0 HG LEU A 13 1.015 -0.019 -2.470 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.295 1.585 -4.192 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.056 1.329 -4.226 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.021 0.556 -5.450 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.220 -0.248 -3.497 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.539 -1.339 -4.727 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.555 -1.827 -3.016 1.00 0.00 H new ATOM 205 N GLY A 14 3.919 -0.201 -1.456 1.00 0.00 N ATOM 206 CA GLY A 14 5.105 0.531 -1.077 1.00 0.00 C ATOM 207 C GLY A 14 5.940 -0.267 -0.091 1.00 0.00 C ATOM 208 O GLY A 14 7.100 0.049 0.145 1.00 0.00 O ATOM 0 H GLY A 14 3.048 0.148 -1.057 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.698 0.756 -1.964 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.822 1.485 -0.632 1.00 0.00 H new ATOM 212 N ARG A 15 5.330 -1.313 0.473 1.00 0.00 N ATOM 213 CA ARG A 15 5.989 -2.197 1.437 1.00 0.00 C ATOM 214 C ARG A 15 6.461 -3.476 0.750 1.00 0.00 C ATOM 215 O ARG A 15 6.582 -4.526 1.381 1.00 0.00 O ATOM 216 CB ARG A 15 5.037 -2.543 2.584 1.00 0.00 C ATOM 217 CG ARG A 15 4.982 -1.483 3.672 1.00 0.00 C ATOM 218 CD ARG A 15 4.178 -0.273 3.225 1.00 0.00 C ATOM 219 NE ARG A 15 4.483 0.917 4.018 1.00 0.00 N ATOM 220 CZ ARG A 15 4.166 1.058 5.304 1.00 0.00 C ATOM 221 NH1 ARG A 15 3.524 0.091 5.949 1.00 0.00 N ATOM 222 NH2 ARG A 15 4.487 2.173 5.946 1.00 0.00 N ATOM 0 H ARG A 15 4.364 -1.571 0.273 1.00 0.00 H new ATOM 0 HA ARG A 15 6.855 -1.675 1.844 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.035 -2.690 2.181 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.345 -3.490 3.027 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.536 -1.906 4.572 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.994 -1.174 3.933 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.384 -0.070 2.174 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.114 -0.497 3.303 1.00 0.00 H new ATOM 0 HE ARG A 15 4.969 1.687 3.558 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.270 -0.767 5.460 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.285 0.206 6.934 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.976 2.921 5.455 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.245 2.282 6.931 1.00 0.00 H new ATOM 236 N VAL A 16 6.729 -3.375 -0.545 1.00 0.00 N ATOM 237 CA VAL A 16 7.192 -4.511 -1.331 1.00 0.00 C ATOM 238 C VAL A 16 8.618 -4.243 -1.715 1.00 0.00 C ATOM 239 O VAL A 16 9.520 -5.043 -1.465 1.00 0.00 O ATOM 240 CB VAL A 16 6.311 -4.770 -2.584 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.727 -3.910 -3.772 1.00 0.00 C ATOM 242 CG2 VAL A 16 6.348 -6.245 -2.956 1.00 0.00 C ATOM 0 H VAL A 16 6.633 -2.510 -1.077 1.00 0.00 H new ATOM 0 HA VAL A 16 7.117 -5.418 -0.732 1.00 0.00 H new ATOM 0 HB VAL A 16 5.290 -4.488 -2.327 1.00 0.00 H new ATOM 0 HG11 VAL A 16 6.081 -4.128 -4.623 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.636 -2.856 -3.508 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.761 -4.130 -4.036 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.727 -6.414 -3.836 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.374 -6.539 -3.175 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.969 -6.840 -2.125 1.00 0.00 H new ATOM 252 N ILE A 17 8.816 -3.043 -2.227 1.00 0.00 N ATOM 253 CA ILE A 17 10.123 -2.573 -2.538 1.00 0.00 C ATOM 254 C ILE A 17 10.090 -1.074 -2.377 1.00 0.00 C ATOM 255 O ILE A 17 9.950 -0.318 -3.339 1.00 0.00 O ATOM 256 CB ILE A 17 10.549 -2.940 -3.977 1.00 0.00 C ATOM 257 CG1 ILE A 17 10.569 -4.460 -4.157 1.00 0.00 C ATOM 258 CG2 ILE A 17 11.915 -2.349 -4.298 1.00 0.00 C ATOM 259 CD1 ILE A 17 11.594 -5.160 -3.291 1.00 0.00 C ATOM 0 H ILE A 17 8.069 -2.380 -2.433 1.00 0.00 H new ATOM 0 HA ILE A 17 10.851 -3.040 -1.874 1.00 0.00 H new ATOM 0 HB ILE A 17 9.820 -2.518 -4.669 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.580 -4.857 -3.928 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.771 -4.691 -5.203 1.00 0.00 H new ATOM 0 HG21 ILE A 17 12.198 -2.618 -5.316 1.00 0.00 H new ATOM 0 HG22 ILE A 17 11.872 -1.264 -4.208 1.00 0.00 H new ATOM 0 HG23 ILE A 17 12.654 -2.742 -3.600 1.00 0.00 H new ATOM 0 HD11 ILE A 17 11.551 -6.234 -3.472 1.00 0.00 H new ATOM 0 HD12 ILE A 17 12.590 -4.791 -3.536 1.00 0.00 H new ATOM 0 HD13 ILE A 17 11.381 -4.960 -2.241 1.00 0.00 H new ATOM 271 N PRO A 18 10.248 -0.641 -1.130 1.00 0.00 N ATOM 272 CA PRO A 18 10.278 0.727 -0.733 1.00 0.00 C ATOM 273 C PRO A 18 11.709 1.236 -0.736 1.00 0.00 C ATOM 274 O PRO A 18 12.646 0.510 -1.069 1.00 0.00 O ATOM 275 CB PRO A 18 9.697 0.715 0.694 1.00 0.00 C ATOM 276 CG PRO A 18 9.555 -0.731 1.048 1.00 0.00 C ATOM 277 CD PRO A 18 10.398 -1.459 0.049 1.00 0.00 C ATOM 0 HA PRO A 18 9.716 1.381 -1.400 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.358 1.228 1.392 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.735 1.226 0.732 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.895 -0.923 2.066 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.514 -1.050 0.994 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.438 -1.528 0.367 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.047 -2.478 -0.115 1.00 0.00 H new ATOM 285 N LYS A 19 11.855 2.475 -0.366 1.00 0.00 N ATOM 286 CA LYS A 19 13.160 3.125 -0.310 1.00 0.00 C ATOM 287 C LYS A 19 14.055 2.470 0.740 1.00 0.00 C ATOM 288 O LYS A 19 15.280 2.474 0.614 1.00 0.00 O ATOM 289 CB LYS A 19 12.997 4.616 -0.005 1.00 0.00 C ATOM 290 CG LYS A 19 12.443 4.899 1.384 1.00 0.00 C ATOM 291 CD LYS A 19 13.368 5.805 2.188 1.00 0.00 C ATOM 292 CE LYS A 19 13.930 5.095 3.410 1.00 0.00 C ATOM 293 NZ LYS A 19 15.418 5.048 3.389 1.00 0.00 N1+ ATOM 0 H LYS A 19 11.079 3.077 -0.091 1.00 0.00 H new ATOM 0 HA LYS A 19 13.636 3.011 -1.284 1.00 0.00 H new ATOM 0 HB2 LYS A 19 13.965 5.107 -0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.334 5.060 -0.748 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.462 5.367 1.296 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.301 3.959 1.917 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.188 6.142 1.554 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.822 6.694 2.503 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.596 5.606 4.313 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.535 4.080 3.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.771 4.810 4.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.733 4.325 2.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.791 5.976 3.103 1.00 0.00 H new ATOM 307 N VAL A 20 13.436 1.908 1.774 1.00 0.00 N ATOM 308 CA VAL A 20 14.177 1.248 2.844 1.00 0.00 C ATOM 309 C VAL A 20 15.166 2.205 3.504 1.00 0.00 C ATOM 310 O VAL A 20 16.240 2.445 2.914 1.00 0.00 O ATOM 311 CB VAL A 20 14.943 0.018 2.321 1.00 0.00 C ATOM 312 CG1 VAL A 20 15.524 -0.781 3.477 1.00 0.00 C ATOM 313 CG2 VAL A 20 14.034 -0.852 1.466 1.00 0.00 C ATOM 314 OXT VAL A 20 14.857 2.706 4.606 1.00 0.00 O ATOM 0 H VAL A 20 12.423 1.896 1.894 1.00 0.00 H new ATOM 0 HA VAL A 20 13.443 0.924 3.582 1.00 0.00 H new ATOM 0 HB VAL A 20 15.768 0.364 1.699 1.00 0.00 H new ATOM 0 HG11 VAL A 20 16.061 -1.646 3.088 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.210 -0.153 4.045 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.717 -1.118 4.128 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.592 -1.716 1.105 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.187 -1.190 2.063 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.671 -0.274 0.616 1.00 0.00 H new TER 324 VAL A 20