USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 287 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 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= -0.021 (180deg=-0.261) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.368 F(o=-1.2,f=0.37) USER MOD Single : A 16 THR OG1 : rot 130:sc= -0.648 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0878 USER MOD Single : B 9 LYS NZ :NH3+ -137:sc= 1.19 (180deg=-0.358) USER MOD Single : B 19 GLN : amide:sc= -0.638 K(o=-0.64,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 82 N GLU B 6 7.119 -4.700 -4.508 1.00 0.00 N ATOM 83 CA GLU B 6 6.767 -5.549 -3.424 1.00 0.00 C ATOM 84 C GLU B 6 5.277 -5.777 -3.463 1.00 0.00 C ATOM 85 O GLU B 6 4.537 -5.014 -4.095 1.00 0.00 O ATOM 86 CB GLU B 6 7.123 -4.846 -2.107 1.00 0.00 C ATOM 87 CG GLU B 6 6.969 -5.686 -0.847 1.00 0.00 C ATOM 88 CD GLU B 6 7.788 -6.937 -0.875 1.00 0.00 C ATOM 89 OE1 GLU B 6 7.340 -7.943 -1.455 1.00 0.00 O ATOM 90 OE2 GLU B 6 8.892 -6.936 -0.317 1.00 0.00 O ATOM 0 HA GLU B 6 7.300 -6.497 -3.497 1.00 0.00 H new ATOM 0 HB2 GLU B 6 8.155 -4.502 -2.168 1.00 0.00 H new ATOM 0 HB3 GLU B 6 6.497 -3.959 -2.009 1.00 0.00 H new ATOM 0 HG2 GLU B 6 7.257 -5.089 0.018 1.00 0.00 H new ATOM 0 HG3 GLU B 6 5.919 -5.949 -0.718 1.00 0.00 H new ATOM 97 N VAL B 7 4.863 -6.773 -2.766 1.00 0.00 N ATOM 98 CA VAL B 7 3.486 -7.123 -2.605 1.00 0.00 C ATOM 99 C VAL B 7 3.265 -7.481 -1.142 1.00 0.00 C ATOM 100 O VAL B 7 3.982 -8.309 -0.577 1.00 0.00 O ATOM 101 CB VAL B 7 3.026 -8.278 -3.571 1.00 0.00 C ATOM 102 CG1 VAL B 7 3.882 -9.532 -3.421 1.00 0.00 C ATOM 103 CG2 VAL B 7 1.541 -8.608 -3.375 1.00 0.00 C ATOM 0 H VAL B 7 5.497 -7.398 -2.268 1.00 0.00 H new ATOM 0 HA VAL B 7 2.867 -6.270 -2.882 1.00 0.00 H new ATOM 0 HB VAL B 7 3.165 -7.911 -4.588 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.526 -10.300 -4.108 1.00 0.00 H new ATOM 0 HG12 VAL B 7 4.920 -9.293 -3.651 1.00 0.00 H new ATOM 0 HG13 VAL B 7 3.812 -9.900 -2.397 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.253 -9.409 -4.056 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.372 -8.928 -2.347 1.00 0.00 H new ATOM 0 HG23 VAL B 7 0.941 -7.722 -3.583 1.00 0.00 H new ATOM 113 N ILE B 8 2.345 -6.814 -0.525 1.00 0.00 N ATOM 114 CA ILE B 8 2.049 -7.018 0.870 1.00 0.00 C ATOM 115 C ILE B 8 0.581 -7.312 1.001 1.00 0.00 C ATOM 116 O ILE B 8 -0.162 -7.194 0.027 1.00 0.00 O ATOM 117 CB ILE B 8 2.412 -5.772 1.742 1.00 0.00 C ATOM 118 CG1 ILE B 8 1.613 -4.538 1.278 1.00 0.00 C ATOM 119 CG2 ILE B 8 3.919 -5.504 1.716 1.00 0.00 C ATOM 120 CD1 ILE B 8 1.932 -3.251 2.024 1.00 0.00 C ATOM 0 H ILE B 8 1.767 -6.103 -0.973 1.00 0.00 H new ATOM 0 HA ILE B 8 2.653 -7.850 1.232 1.00 0.00 H new ATOM 0 HB ILE B 8 2.136 -5.983 2.775 1.00 0.00 H new ATOM 0 HG12 ILE B 8 1.800 -4.381 0.216 1.00 0.00 H new ATOM 0 HG13 ILE B 8 0.549 -4.750 1.387 1.00 0.00 H new ATOM 0 HG21 ILE B 8 4.144 -4.632 2.330 1.00 0.00 H new ATOM 0 HG22 ILE B 8 4.450 -6.371 2.109 1.00 0.00 H new ATOM 0 HG23 ILE B 8 4.238 -5.317 0.691 1.00 0.00 H new ATOM 0 HD11 ILE B 8 1.321 -2.440 1.628 1.00 0.00 H new ATOM 0 HD12 ILE B 8 1.717 -3.382 3.084 1.00 0.00 H new ATOM 0 HD13 ILE B 8 2.987 -3.008 1.895 1.00 0.00 H new ATOM 132 N LYS B 9 0.167 -7.678 2.160 1.00 0.00 N ATOM 133 CA LYS B 9 -1.211 -7.984 2.396 1.00 0.00 C ATOM 134 C LYS B 9 -1.648 -7.361 3.712 1.00 0.00 C ATOM 135 O LYS B 9 -1.699 -8.024 4.764 1.00 0.00 O ATOM 136 CB LYS B 9 -1.451 -9.500 2.387 1.00 0.00 C ATOM 137 CG LYS B 9 -2.910 -9.900 2.470 1.00 0.00 C ATOM 138 CD LYS B 9 -3.069 -11.401 2.569 1.00 0.00 C ATOM 139 CE LYS B 9 -4.532 -11.796 2.621 1.00 0.00 C ATOM 140 NZ LYS B 9 -5.235 -11.228 3.798 1.00 0.00 N ATOM 0 H LYS B 9 0.769 -7.776 2.978 1.00 0.00 H new ATOM 0 HA LYS B 9 -1.812 -7.562 1.591 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -1.023 -9.919 1.476 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -0.916 -9.946 3.225 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -3.369 -9.427 3.338 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -3.439 -9.534 1.590 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -2.591 -11.877 1.713 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -2.560 -11.765 3.461 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -5.028 -11.461 1.710 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -4.610 -12.883 2.645 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -5.848 -11.954 4.220 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -4.536 -10.913 4.501 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -5.814 -10.418 3.499 1.00 0.00 H new ATOM 154 N LEU B 10 -1.878 -6.079 3.675 1.00 0.00 N ATOM 155 CA LEU B 10 -2.310 -5.344 4.845 1.00 0.00 C ATOM 156 C LEU B 10 -3.729 -4.965 4.714 1.00 0.00 C ATOM 157 O LEU B 10 -4.326 -5.110 3.649 1.00 0.00 O ATOM 158 CB LEU B 10 -1.454 -4.105 5.132 1.00 0.00 C ATOM 159 CG LEU B 10 -0.163 -4.323 5.929 1.00 0.00 C ATOM 160 CD1 LEU B 10 0.766 -5.309 5.258 1.00 0.00 C ATOM 161 CD2 LEU B 10 0.556 -3.017 6.156 1.00 0.00 C ATOM 0 H LEU B 10 -1.773 -5.508 2.836 1.00 0.00 H new ATOM 0 HA LEU B 10 -2.183 -6.013 5.696 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -1.191 -3.646 4.179 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -2.069 -3.386 5.673 1.00 0.00 H new ATOM 0 HG LEU B 10 -0.457 -4.744 6.890 1.00 0.00 H new ATOM 0 HD11 LEU B 10 1.666 -5.429 5.861 1.00 0.00 H new ATOM 0 HD12 LEU B 10 0.264 -6.272 5.158 1.00 0.00 H new ATOM 0 HD13 LEU B 10 1.038 -4.938 4.270 1.00 0.00 H new ATOM 0 HD21 LEU B 10 1.469 -3.198 6.724 1.00 0.00 H new ATOM 0 HD22 LEU B 10 0.809 -2.569 5.195 1.00 0.00 H new ATOM 0 HD23 LEU B 10 -0.089 -2.338 6.714 1.00 0.00 H new ATOM 173 N CYS B 11 -4.270 -4.459 5.765 1.00 0.00 N ATOM 174 CA CYS B 11 -5.663 -4.142 5.782 1.00 0.00 C ATOM 175 C CYS B 11 -5.947 -3.183 6.885 1.00 0.00 C ATOM 176 O CYS B 11 -5.100 -2.977 7.777 1.00 0.00 O ATOM 177 CB CYS B 11 -6.472 -5.440 5.922 1.00 0.00 C ATOM 178 SG CYS B 11 -8.296 -5.299 5.962 1.00 0.00 S ATOM 0 H CYS B 11 -3.771 -4.253 6.630 1.00 0.00 H new ATOM 0 HA CYS B 11 -5.956 -3.661 4.849 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -6.203 -6.095 5.093 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -6.153 -5.938 6.838 1.00 0.00 H new ATOM 183 N GLY B 12 -7.094 -2.567 6.789 1.00 0.00 N ATOM 184 CA GLY B 12 -7.557 -1.612 7.761 1.00 0.00 C ATOM 185 C GLY B 12 -6.583 -0.493 7.997 1.00 0.00 C ATOM 186 O GLY B 12 -6.042 0.115 7.047 1.00 0.00 O ATOM 0 H GLY B 12 -7.746 -2.717 6.019 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.507 -1.195 7.428 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -7.747 -2.125 8.704 1.00 0.00 H new ATOM 190 N ARG B 13 -6.303 -0.276 9.247 1.00 0.00 N ATOM 191 CA ARG B 13 -5.425 0.775 9.681 1.00 0.00 C ATOM 192 C ARG B 13 -3.999 0.520 9.256 1.00 0.00 C ATOM 193 O ARG B 13 -3.289 1.458 8.946 1.00 0.00 O ATOM 194 CB ARG B 13 -5.472 0.947 11.185 1.00 0.00 C ATOM 195 CG ARG B 13 -6.819 1.351 11.746 1.00 0.00 C ATOM 196 CD ARG B 13 -6.754 1.432 13.257 1.00 0.00 C ATOM 197 NE ARG B 13 -6.354 0.145 13.852 1.00 0.00 N ATOM 198 CZ ARG B 13 -5.779 -0.006 15.051 1.00 0.00 C ATOM 199 NH1 ARG B 13 -5.481 1.056 15.787 1.00 0.00 N ATOM 200 NH2 ARG B 13 -5.478 -1.220 15.499 1.00 0.00 N ATOM 0 H ARG B 13 -6.685 -0.834 10.011 1.00 0.00 H new ATOM 0 HA ARG B 13 -5.777 1.690 9.205 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -5.168 0.010 11.651 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -4.737 1.699 11.472 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -7.117 2.316 11.335 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -7.578 0.628 11.446 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -6.044 2.205 13.550 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -7.727 1.728 13.648 1.00 0.00 H new ATOM 0 HE ARG B 13 -6.529 -0.699 13.306 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -5.690 1.992 15.440 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -5.043 0.937 16.700 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -5.685 -2.040 14.929 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -5.040 -1.332 16.413 1.00 0.00 H new ATOM 214 N GLU B 14 -3.579 -0.754 9.193 1.00 0.00 N ATOM 215 CA GLU B 14 -2.204 -1.057 8.839 1.00 0.00 C ATOM 216 C GLU B 14 -1.949 -0.713 7.414 1.00 0.00 C ATOM 217 O GLU B 14 -0.877 -0.245 7.059 1.00 0.00 O ATOM 218 CB GLU B 14 -1.854 -2.508 9.095 1.00 0.00 C ATOM 219 CG GLU B 14 -1.818 -2.877 10.555 1.00 0.00 C ATOM 220 CD GLU B 14 -1.209 -4.225 10.781 1.00 0.00 C ATOM 221 OE1 GLU B 14 -1.933 -5.241 10.733 1.00 0.00 O ATOM 222 OE2 GLU B 14 0.015 -4.295 11.032 1.00 0.00 O ATOM 0 H GLU B 14 -4.166 -1.567 9.380 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.565 -0.449 9.479 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -2.581 -3.142 8.588 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -0.881 -2.721 8.652 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -1.249 -2.126 11.104 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -2.831 -2.866 10.956 1.00 0.00 H new ATOM 229 N LEU B 15 -2.960 -0.893 6.613 1.00 0.00 N ATOM 230 CA LEU B 15 -2.876 -0.598 5.212 1.00 0.00 C ATOM 231 C LEU B 15 -2.715 0.907 5.024 1.00 0.00 C ATOM 232 O LEU B 15 -1.898 1.360 4.230 1.00 0.00 O ATOM 233 CB LEU B 15 -4.130 -1.098 4.521 1.00 0.00 C ATOM 234 CG LEU B 15 -4.121 -1.088 3.008 1.00 0.00 C ATOM 235 CD1 LEU B 15 -2.998 -1.954 2.491 1.00 0.00 C ATOM 236 CD2 LEU B 15 -5.434 -1.600 2.491 1.00 0.00 C ATOM 0 H LEU B 15 -3.867 -1.249 6.914 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.013 -1.097 4.772 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -4.318 -2.119 4.854 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.970 -0.492 4.860 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.969 -0.066 2.661 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.000 -1.940 1.401 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.045 -1.571 2.857 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.137 -2.977 2.841 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -5.424 -1.591 1.401 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -5.592 -2.619 2.844 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -6.241 -0.962 2.852 1.00 0.00 H new ATOM 248 N VAL B 16 -3.448 1.667 5.824 1.00 0.00 N ATOM 249 CA VAL B 16 -3.354 3.126 5.812 1.00 0.00 C ATOM 250 C VAL B 16 -1.988 3.550 6.355 1.00 0.00 C ATOM 251 O VAL B 16 -1.361 4.452 5.819 1.00 0.00 O ATOM 252 CB VAL B 16 -4.490 3.778 6.655 1.00 0.00 C ATOM 253 CG1 VAL B 16 -4.403 5.301 6.634 1.00 0.00 C ATOM 254 CG2 VAL B 16 -5.849 3.324 6.157 1.00 0.00 C ATOM 0 H VAL B 16 -4.121 1.297 6.496 1.00 0.00 H new ATOM 0 HA VAL B 16 -3.467 3.470 4.784 1.00 0.00 H new ATOM 0 HB VAL B 16 -4.362 3.450 7.687 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -5.212 5.720 7.233 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -3.445 5.616 7.047 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -4.490 5.656 5.607 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -6.631 3.789 6.758 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.970 3.616 5.114 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.924 2.240 6.241 1.00 0.00 H new ATOM 264 N ARG B 17 -1.531 2.867 7.401 1.00 0.00 N ATOM 265 CA ARG B 17 -0.211 3.108 7.989 1.00 0.00 C ATOM 266 C ARG B 17 0.879 2.925 6.955 1.00 0.00 C ATOM 267 O ARG B 17 1.760 3.772 6.827 1.00 0.00 O ATOM 268 CB ARG B 17 0.046 2.197 9.195 1.00 0.00 C ATOM 269 CG ARG B 17 -0.754 2.544 10.441 1.00 0.00 C ATOM 270 CD ARG B 17 -0.589 1.482 11.525 1.00 0.00 C ATOM 271 NE ARG B 17 0.812 1.257 11.902 1.00 0.00 N ATOM 272 CZ ARG B 17 1.269 0.174 12.559 1.00 0.00 C ATOM 273 NH1 ARG B 17 0.433 -0.798 12.942 1.00 0.00 N ATOM 274 NH2 ARG B 17 2.558 0.087 12.846 1.00 0.00 N ATOM 0 H ARG B 17 -2.062 2.131 7.866 1.00 0.00 H new ATOM 0 HA ARG B 17 -0.195 4.140 8.339 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -0.180 1.169 8.910 1.00 0.00 H new ATOM 0 HB3 ARG B 17 1.107 2.234 9.440 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -0.430 3.511 10.825 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -1.808 2.641 10.182 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -1.153 1.782 12.408 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -1.020 0.544 11.175 1.00 0.00 H new ATOM 0 HE ARG B 17 1.490 1.975 11.647 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -0.563 -0.724 12.737 1.00 0.00 H new ATOM 0 HH12 ARG B 17 0.792 -1.613 13.439 1.00 0.00 H new ATOM 0 HH21 ARG B 17 3.194 0.835 12.570 1.00 0.00 H new ATOM 0 HH22 ARG B 17 2.916 -0.728 13.343 1.00 0.00 H new ATOM 288 N ALA B 18 0.789 1.843 6.213 1.00 0.00 N ATOM 289 CA ALA B 18 1.734 1.541 5.144 1.00 0.00 C ATOM 290 C ALA B 18 1.677 2.621 4.079 1.00 0.00 C ATOM 291 O ALA B 18 2.703 3.119 3.640 1.00 0.00 O ATOM 292 CB ALA B 18 1.436 0.183 4.536 1.00 0.00 C ATOM 0 H ALA B 18 0.058 1.141 6.329 1.00 0.00 H new ATOM 0 HA ALA B 18 2.739 1.514 5.565 1.00 0.00 H new ATOM 0 HB1 ALA B 18 2.152 -0.024 3.740 1.00 0.00 H new ATOM 0 HB2 ALA B 18 1.516 -0.585 5.305 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.426 0.182 4.125 1.00 0.00 H new ATOM 298 N GLN B 19 0.467 2.991 3.697 1.00 0.00 N ATOM 299 CA GLN B 19 0.224 4.056 2.733 1.00 0.00 C ATOM 300 C GLN B 19 0.886 5.365 3.166 1.00 0.00 C ATOM 301 O GLN B 19 1.645 5.974 2.412 1.00 0.00 O ATOM 302 CB GLN B 19 -1.271 4.267 2.589 1.00 0.00 C ATOM 303 CG GLN B 19 -1.932 3.226 1.737 1.00 0.00 C ATOM 304 CD GLN B 19 -3.387 3.467 1.496 1.00 0.00 C ATOM 305 OE1 GLN B 19 -4.088 4.052 2.315 1.00 0.00 O ATOM 306 NE2 GLN B 19 -3.852 3.023 0.364 1.00 0.00 N ATOM 0 H GLN B 19 -0.386 2.557 4.050 1.00 0.00 H new ATOM 0 HA GLN B 19 0.658 3.759 1.778 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -1.729 4.263 3.578 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -1.453 5.251 2.157 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.419 3.179 0.777 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -1.810 2.252 2.212 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -3.233 2.542 -0.288 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -4.836 3.156 0.129 1.00 0.00 H new ATOM 315 N ILE B 20 0.587 5.783 4.380 1.00 0.00 N ATOM 316 CA ILE B 20 1.174 6.989 4.969 1.00 0.00 C ATOM 317 C ILE B 20 2.708 6.877 5.027 1.00 0.00 C ATOM 318 O ILE B 20 3.412 7.855 4.778 1.00 0.00 O ATOM 319 CB ILE B 20 0.599 7.291 6.397 1.00 0.00 C ATOM 320 CG1 ILE B 20 -0.930 7.502 6.349 1.00 0.00 C ATOM 321 CG2 ILE B 20 1.279 8.507 7.033 1.00 0.00 C ATOM 322 CD1 ILE B 20 -1.387 8.654 5.469 1.00 0.00 C ATOM 0 H ILE B 20 -0.070 5.301 4.994 1.00 0.00 H new ATOM 0 HA ILE B 20 0.902 7.823 4.322 1.00 0.00 H new ATOM 0 HB ILE B 20 0.811 6.420 7.018 1.00 0.00 H new ATOM 0 HG12 ILE B 20 -1.398 6.584 5.994 1.00 0.00 H new ATOM 0 HG13 ILE B 20 -1.291 7.672 7.363 1.00 0.00 H new ATOM 0 HG21 ILE B 20 0.855 8.686 8.021 1.00 0.00 H new ATOM 0 HG22 ILE B 20 2.349 8.319 7.126 1.00 0.00 H new ATOM 0 HG23 ILE B 20 1.118 9.383 6.405 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -2.474 8.725 5.498 1.00 0.00 H new ATOM 0 HD12 ILE B 20 -0.953 9.585 5.834 1.00 0.00 H new ATOM 0 HD13 ILE B 20 -1.062 8.480 4.443 1.00 0.00 H new ATOM 334 N ALA B 21 3.208 5.677 5.311 1.00 0.00 N ATOM 335 CA ALA B 21 4.646 5.423 5.363 1.00 0.00 C ATOM 336 C ALA B 21 5.273 5.648 4.000 1.00 0.00 C ATOM 337 O ALA B 21 6.356 6.225 3.901 1.00 0.00 O ATOM 338 CB ALA B 21 4.943 4.014 5.858 1.00 0.00 C ATOM 0 H ALA B 21 2.633 4.858 5.510 1.00 0.00 H new ATOM 0 HA ALA B 21 5.084 6.126 6.072 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.021 3.858 5.885 1.00 0.00 H new ATOM 0 HB2 ALA B 21 4.533 3.886 6.860 1.00 0.00 H new ATOM 0 HB3 ALA B 21 4.488 3.288 5.184 1.00 0.00 H new ATOM 344 N ILE B 22 4.567 5.212 2.956 1.00 0.00 N ATOM 345 CA ILE B 22 4.998 5.403 1.576 1.00 0.00 C ATOM 346 C ILE B 22 5.130 6.879 1.288 1.00 0.00 C ATOM 347 O ILE B 22 6.185 7.361 0.923 1.00 0.00 O ATOM 348 CB ILE B 22 3.961 4.853 0.547 1.00 0.00 C ATOM 349 CG1 ILE B 22 3.672 3.369 0.736 1.00 0.00 C ATOM 350 CG2 ILE B 22 4.432 5.118 -0.878 1.00 0.00 C ATOM 351 CD1 ILE B 22 4.851 2.481 0.503 1.00 0.00 C ATOM 0 H ILE B 22 3.680 4.716 3.046 1.00 0.00 H new ATOM 0 HA ILE B 22 5.942 4.868 1.472 1.00 0.00 H new ATOM 0 HB ILE B 22 3.028 5.386 0.728 1.00 0.00 H new ATOM 0 HG12 ILE B 22 3.305 3.208 1.750 1.00 0.00 H new ATOM 0 HG13 ILE B 22 2.871 3.077 0.057 1.00 0.00 H new ATOM 0 HG21 ILE B 22 3.697 4.728 -1.582 1.00 0.00 H new ATOM 0 HG22 ILE B 22 4.546 6.191 -1.030 1.00 0.00 H new ATOM 0 HG23 ILE B 22 5.390 4.624 -1.042 1.00 0.00 H new ATOM 0 HD11 ILE B 22 4.560 1.442 0.658 1.00 0.00 H new ATOM 0 HD12 ILE B 22 5.207 2.610 -0.519 1.00 0.00 H new ATOM 0 HD13 ILE B 22 5.647 2.743 1.200 1.00 0.00 H new ATOM 525 N ALA A 5 -11.028 0.241 -3.503 1.00 0.00 N ATOM 526 CA ALA A 5 -10.706 -0.945 -4.290 1.00 0.00 C ATOM 527 C ALA A 5 -9.390 -1.546 -3.822 1.00 0.00 C ATOM 528 O ALA A 5 -9.293 -2.754 -3.589 1.00 0.00 O ATOM 529 CB ALA A 5 -10.645 -0.607 -5.775 1.00 0.00 C ATOM 0 HA ALA A 5 -11.496 -1.682 -4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.404 -1.505 -6.343 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.611 -0.221 -6.100 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.877 0.147 -5.945 1.00 0.00 H new ATOM 535 N LEU A 6 -8.396 -0.689 -3.631 1.00 0.00 N ATOM 536 CA LEU A 6 -7.088 -1.115 -3.145 1.00 0.00 C ATOM 537 C LEU A 6 -7.212 -1.689 -1.730 1.00 0.00 C ATOM 538 O LEU A 6 -6.629 -2.734 -1.421 1.00 0.00 O ATOM 539 CB LEU A 6 -6.107 0.065 -3.133 1.00 0.00 C ATOM 540 CG LEU A 6 -4.683 -0.251 -2.658 1.00 0.00 C ATOM 541 CD1 LEU A 6 -3.957 -1.130 -3.656 1.00 0.00 C ATOM 542 CD2 LEU A 6 -3.904 1.021 -2.377 1.00 0.00 C ATOM 0 H LEU A 6 -8.471 0.313 -3.806 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.708 -1.885 -3.816 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.050 0.475 -4.141 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.517 0.847 -2.494 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.760 -0.805 -1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.950 -1.338 -3.293 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.500 -2.068 -3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.898 -0.618 -4.616 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.899 0.765 -2.042 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.843 1.618 -3.287 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.411 1.594 -1.600 1.00 0.00 H new ATOM 554 N ALA A 7 -7.991 -1.004 -0.894 1.00 0.00 N ATOM 555 CA ALA A 7 -8.218 -1.394 0.489 1.00 0.00 C ATOM 556 C ALA A 7 -8.770 -2.801 0.577 1.00 0.00 C ATOM 557 O ALA A 7 -8.277 -3.631 1.352 1.00 0.00 O ATOM 558 CB ALA A 7 -9.153 -0.407 1.183 1.00 0.00 C ATOM 0 H ALA A 7 -8.486 -0.154 -1.165 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.256 -1.377 1.002 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.309 -0.718 2.216 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.708 0.588 1.167 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.110 -0.385 0.662 1.00 0.00 H new ATOM 564 N ASN A 8 -9.758 -3.076 -0.239 1.00 0.00 N ATOM 565 CA ASN A 8 -10.372 -4.387 -0.276 1.00 0.00 C ATOM 566 C ASN A 8 -9.431 -5.406 -0.884 1.00 0.00 C ATOM 567 O ASN A 8 -9.239 -6.476 -0.331 1.00 0.00 O ATOM 568 CB ASN A 8 -11.718 -4.369 -1.026 1.00 0.00 C ATOM 569 CG ASN A 8 -12.848 -3.715 -0.232 1.00 0.00 C ATOM 570 OD1 ASN A 8 -13.581 -4.385 0.496 1.00 0.00 O ATOM 571 ND2 ASN A 8 -13.006 -2.429 -0.355 1.00 0.00 N ATOM 0 H ASN A 8 -10.159 -2.404 -0.893 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.577 -4.679 0.754 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -11.592 -3.838 -1.969 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -12.002 -5.392 -1.272 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -13.750 -1.955 0.158 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -12.386 -1.895 -0.964 1.00 0.00 H new ATOM 578 N LYS A 9 -8.794 -5.043 -1.979 1.00 0.00 N ATOM 579 CA LYS A 9 -7.897 -5.949 -2.696 1.00 0.00 C ATOM 580 C LYS A 9 -6.741 -6.405 -1.815 1.00 0.00 C ATOM 581 O LYS A 9 -6.472 -7.598 -1.716 1.00 0.00 O ATOM 582 CB LYS A 9 -7.359 -5.289 -3.975 1.00 0.00 C ATOM 583 CG LYS A 9 -6.581 -6.226 -4.894 1.00 0.00 C ATOM 584 CD LYS A 9 -6.089 -5.498 -6.140 1.00 0.00 C ATOM 585 CE LYS A 9 -5.406 -6.447 -7.122 1.00 0.00 C ATOM 586 NZ LYS A 9 -6.329 -7.495 -7.625 1.00 0.00 N ATOM 0 H LYS A 9 -8.878 -4.118 -2.401 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.479 -6.828 -2.973 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.197 -4.869 -4.531 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.713 -4.457 -3.695 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.731 -6.644 -4.355 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.216 -7.062 -5.186 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.931 -5.011 -6.632 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.391 -4.712 -5.850 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.015 -5.876 -7.964 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.554 -6.920 -6.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.906 -7.963 -8.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.496 -8.198 -6.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.233 -7.059 -7.899 1.00 0.00 H new ATOM 600 N CYS A 10 -6.103 -5.474 -1.154 1.00 0.00 N ATOM 601 CA CYS A 10 -4.952 -5.783 -0.326 1.00 0.00 C ATOM 602 C CYS A 10 -5.384 -6.556 0.907 1.00 0.00 C ATOM 603 O CYS A 10 -4.644 -7.392 1.417 1.00 0.00 O ATOM 604 CB CYS A 10 -4.242 -4.505 0.088 1.00 0.00 C ATOM 605 SG CYS A 10 -2.520 -4.754 0.614 1.00 0.00 S ATOM 0 H CYS A 10 -6.359 -4.487 -1.170 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.263 -6.398 -0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.258 -3.805 -0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.797 -4.041 0.903 1.00 0.00 H new ATOM 610 N CYS A 11 -6.598 -6.304 1.357 1.00 0.00 N ATOM 611 CA CYS A 11 -7.109 -6.977 2.522 1.00 0.00 C ATOM 612 C CYS A 11 -7.435 -8.431 2.182 1.00 0.00 C ATOM 613 O CYS A 11 -7.133 -9.339 2.959 1.00 0.00 O ATOM 614 CB CYS A 11 -8.344 -6.242 3.062 1.00 0.00 C ATOM 615 SG CYS A 11 -8.930 -6.777 4.711 1.00 0.00 S ATOM 0 H CYS A 11 -7.243 -5.639 0.931 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.348 -6.971 3.303 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.119 -5.176 3.105 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.159 -6.368 2.349 1.00 0.00 H new ATOM 620 N HIS A 12 -7.994 -8.657 0.993 1.00 0.00 N ATOM 621 CA HIS A 12 -8.379 -10.005 0.597 1.00 0.00 C ATOM 622 C HIS A 12 -7.205 -10.803 0.076 1.00 0.00 C ATOM 623 O HIS A 12 -6.914 -11.886 0.575 1.00 0.00 O ATOM 624 CB HIS A 12 -9.502 -9.993 -0.440 1.00 0.00 C ATOM 625 CG HIS A 12 -10.849 -9.599 0.102 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.290 -8.405 0.548 1.00 0.00 N flip ATOM 627 CD2 HIS A 12 -11.926 -10.448 0.182 1.00 0.00 C flip ATOM 628 CE1 HIS A 12 -12.625 -8.504 0.898 1.00 0.00 C flip ATOM 629 NE2 HIS A 12 -12.960 -9.760 0.658 1.00 0.00 N flip ATOM 0 H HIS A 12 -8.187 -7.934 0.299 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.747 -10.492 1.500 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.232 -9.305 -1.241 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.580 -10.985 -0.884 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -10.726 -7.558 0.617 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.932 -11.492 -0.094 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.259 -7.721 1.285 1.00 0.00 H new ATOM 637 N VAL A 13 -6.540 -10.279 -0.913 1.00 0.00 N ATOM 638 CA VAL A 13 -5.429 -10.984 -1.523 1.00 0.00 C ATOM 639 C VAL A 13 -4.087 -10.309 -1.258 1.00 0.00 C ATOM 640 O VAL A 13 -3.137 -10.948 -0.809 1.00 0.00 O ATOM 641 CB VAL A 13 -5.643 -11.231 -3.046 1.00 0.00 C ATOM 642 CG1 VAL A 13 -6.777 -12.219 -3.265 1.00 0.00 C ATOM 643 CG2 VAL A 13 -5.946 -9.940 -3.805 1.00 0.00 C ATOM 0 H VAL A 13 -6.741 -9.366 -1.321 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.399 -11.959 -1.037 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.710 -11.639 -3.435 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.916 -12.382 -4.334 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.534 -13.165 -2.782 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.696 -11.819 -2.837 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.087 -10.164 -4.862 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.854 -9.488 -3.406 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.114 -9.246 -3.689 1.00 0.00 H new ATOM 653 N GLY A 14 -4.016 -9.045 -1.533 1.00 0.00 N ATOM 654 CA GLY A 14 -2.807 -8.304 -1.325 1.00 0.00 C ATOM 655 C GLY A 14 -2.678 -7.192 -2.313 1.00 0.00 C ATOM 656 O GLY A 14 -3.467 -7.111 -3.266 1.00 0.00 O ATOM 0 H GLY A 14 -4.790 -8.497 -1.907 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.796 -7.898 -0.313 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.949 -8.971 -1.410 1.00 0.00 H new ATOM 660 N CYS A 15 -1.725 -6.345 -2.102 1.00 0.00 N ATOM 661 CA CYS A 15 -1.508 -5.210 -2.954 1.00 0.00 C ATOM 662 C CYS A 15 -0.046 -4.995 -3.181 1.00 0.00 C ATOM 663 O CYS A 15 0.795 -5.453 -2.394 1.00 0.00 O ATOM 664 CB CYS A 15 -2.107 -3.958 -2.335 1.00 0.00 C ATOM 665 SG CYS A 15 -1.484 -3.547 -0.651 1.00 0.00 S ATOM 0 H CYS A 15 -1.066 -6.417 -1.327 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.995 -5.409 -3.909 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.909 -3.114 -2.995 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.189 -4.077 -2.286 1.00 0.00 H new ATOM 670 N THR A 16 0.269 -4.309 -4.228 1.00 0.00 N ATOM 671 CA THR A 16 1.609 -4.015 -4.527 1.00 0.00 C ATOM 672 C THR A 16 1.993 -2.672 -3.952 1.00 0.00 C ATOM 673 O THR A 16 1.185 -1.754 -3.908 1.00 0.00 O ATOM 674 CB THR A 16 1.887 -4.110 -6.033 1.00 0.00 C ATOM 675 OG1 THR A 16 0.827 -3.482 -6.771 1.00 0.00 O ATOM 676 CG2 THR A 16 2.031 -5.564 -6.461 1.00 0.00 C ATOM 0 H THR A 16 -0.407 -3.940 -4.897 1.00 0.00 H new ATOM 0 HA THR A 16 2.241 -4.767 -4.055 1.00 0.00 H new ATOM 0 HB THR A 16 2.823 -3.593 -6.245 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.208 -2.856 -7.422 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.228 -5.610 -7.532 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.859 -6.022 -5.920 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.110 -6.102 -6.238 1.00 0.00 H new ATOM 684 N LYS A 17 3.213 -2.573 -3.516 1.00 0.00 N ATOM 685 CA LYS A 17 3.755 -1.378 -2.840 1.00 0.00 C ATOM 686 C LYS A 17 3.699 -0.180 -3.794 1.00 0.00 C ATOM 687 O LYS A 17 3.412 0.935 -3.369 1.00 0.00 O ATOM 688 CB LYS A 17 5.186 -1.694 -2.413 1.00 0.00 C ATOM 689 CG LYS A 17 5.841 -0.826 -1.356 1.00 0.00 C ATOM 690 CD LYS A 17 5.419 -1.181 0.064 1.00 0.00 C ATOM 691 CE LYS A 17 6.364 -0.506 1.065 1.00 0.00 C ATOM 692 NZ LYS A 17 6.062 -0.831 2.476 1.00 0.00 N ATOM 0 H LYS A 17 3.895 -3.326 -3.611 1.00 0.00 H new ATOM 0 HA LYS A 17 3.168 -1.120 -1.959 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.204 -2.723 -2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.812 -1.658 -3.304 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.924 -0.919 -1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.595 0.218 -1.550 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.393 -0.857 0.241 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.440 -2.262 0.201 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.388 -0.805 0.843 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.311 0.574 0.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.738 -0.342 3.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.096 -0.522 2.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.140 -1.858 2.620 1.00 0.00 H new ATOM 706 N ARG A 18 3.927 -0.432 -5.092 1.00 0.00 N ATOM 707 CA ARG A 18 3.791 0.618 -6.116 1.00 0.00 C ATOM 708 C ARG A 18 2.350 1.064 -6.210 1.00 0.00 C ATOM 709 O ARG A 18 2.065 2.199 -6.548 1.00 0.00 O ATOM 710 CB ARG A 18 4.212 0.150 -7.511 1.00 0.00 C ATOM 711 CG ARG A 18 5.644 -0.283 -7.642 1.00 0.00 C ATOM 712 CD ARG A 18 6.015 -0.570 -9.082 1.00 0.00 C ATOM 713 NE ARG A 18 5.119 -1.539 -9.711 1.00 0.00 N ATOM 714 CZ ARG A 18 5.284 -2.043 -10.933 1.00 0.00 C ATOM 715 NH1 ARG A 18 6.378 -1.764 -11.623 1.00 0.00 N ATOM 716 NH2 ARG A 18 4.368 -2.846 -11.449 1.00 0.00 N ATOM 0 H ARG A 18 4.204 -1.344 -5.456 1.00 0.00 H new ATOM 0 HA ARG A 18 4.448 1.430 -5.804 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.571 -0.681 -7.805 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.029 0.960 -8.218 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.297 0.495 -7.247 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.811 -1.176 -7.039 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.995 0.360 -9.651 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.037 -0.947 -9.122 1.00 0.00 H new ATOM 0 HE ARG A 18 4.309 -1.852 -9.176 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.096 -1.162 -11.219 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.503 -2.150 -12.559 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.534 -3.080 -10.911 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.496 -3.231 -12.385 1.00 0.00 H new ATOM 730 N SER A 19 1.453 0.177 -5.880 1.00 0.00 N ATOM 731 CA SER A 19 0.071 0.455 -5.993 1.00 0.00 C ATOM 732 C SER A 19 -0.377 1.350 -4.842 1.00 0.00 C ATOM 733 O SER A 19 -1.122 2.300 -5.050 1.00 0.00 O ATOM 734 CB SER A 19 -0.742 -0.832 -6.088 1.00 0.00 C ATOM 735 OG SER A 19 -2.096 -0.564 -6.423 1.00 0.00 O ATOM 0 H SER A 19 1.671 -0.755 -5.527 1.00 0.00 H new ATOM 0 HA SER A 19 -0.110 0.999 -6.920 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.302 -1.488 -6.839 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.699 -1.363 -5.137 1.00 0.00 H new ATOM 0 HG SER A 19 -2.592 -1.407 -6.478 1.00 0.00 H new ATOM 741 N LEU A 20 0.118 1.105 -3.621 1.00 0.00 N ATOM 742 CA LEU A 20 -0.237 2.028 -2.529 1.00 0.00 C ATOM 743 C LEU A 20 0.447 3.346 -2.781 1.00 0.00 C ATOM 744 O LEU A 20 -0.078 4.401 -2.444 1.00 0.00 O ATOM 745 CB LEU A 20 0.068 1.559 -1.067 1.00 0.00 C ATOM 746 CG LEU A 20 -0.225 0.108 -0.648 1.00 0.00 C ATOM 747 CD1 LEU A 20 0.868 -0.819 -1.076 1.00 0.00 C ATOM 748 CD2 LEU A 20 -0.400 0.018 0.845 1.00 0.00 C ATOM 0 H LEU A 20 0.728 0.327 -3.370 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.325 2.090 -2.560 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.126 1.743 -0.882 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.491 2.210 -0.394 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.147 -0.194 -1.144 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.627 -1.835 -0.763 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.968 -0.788 -2.161 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.807 -0.511 -0.616 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.607 -1.015 1.126 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.512 0.353 1.339 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.232 0.651 1.153 1.00 0.00 H new ATOM 760 N ALA A 21 1.587 3.268 -3.427 1.00 0.00 N ATOM 761 CA ALA A 21 2.364 4.448 -3.774 1.00 0.00 C ATOM 762 C ALA A 21 1.675 5.310 -4.823 1.00 0.00 C ATOM 763 O ALA A 21 1.733 6.536 -4.753 1.00 0.00 O ATOM 764 CB ALA A 21 3.766 4.071 -4.225 1.00 0.00 C ATOM 0 H ALA A 21 2.006 2.389 -3.729 1.00 0.00 H new ATOM 0 HA ALA A 21 2.442 5.047 -2.867 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.322 4.974 -4.477 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.277 3.543 -3.420 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.705 3.426 -5.101 1.00 0.00 H new ATOM 770 N ARG A 22 0.995 4.681 -5.765 1.00 0.00 N ATOM 771 CA ARG A 22 0.345 5.428 -6.839 1.00 0.00 C ATOM 772 C ARG A 22 -0.939 6.078 -6.352 1.00 0.00 C ATOM 773 O ARG A 22 -1.416 7.056 -6.931 1.00 0.00 O ATOM 774 CB ARG A 22 0.076 4.549 -8.079 1.00 0.00 C ATOM 775 CG ARG A 22 -0.941 3.446 -7.868 1.00 0.00 C ATOM 776 CD ARG A 22 -1.091 2.573 -9.097 1.00 0.00 C ATOM 777 NE ARG A 22 -2.058 1.481 -8.889 1.00 0.00 N ATOM 778 CZ ARG A 22 -2.887 0.994 -9.834 1.00 0.00 C ATOM 779 NH1 ARG A 22 -2.871 1.487 -11.072 1.00 0.00 N ATOM 780 NH2 ARG A 22 -3.712 0.000 -9.540 1.00 0.00 N ATOM 0 H ARG A 22 0.876 3.669 -5.813 1.00 0.00 H new ATOM 0 HA ARG A 22 1.036 6.214 -7.143 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.266 5.188 -8.893 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.016 4.100 -8.400 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.639 2.831 -7.020 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.906 3.885 -7.615 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.413 3.186 -9.939 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.121 2.152 -9.362 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.104 1.062 -7.960 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.227 2.241 -11.313 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.503 1.111 -11.779 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.719 -0.396 -8.600 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.340 -0.370 -10.254 1.00 0.00 H new