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=-0.41) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.117 F(o=-0.46,f=0.12) USER MOD Single : A 16 THR OG1 : rot 180:sc= -1.07 USER MOD Single : A 17 LYS NZ :NH3+ -115:sc= 1.25 (180deg=-0.0173) USER MOD Single : A 19 SER OG : rot 176:sc= -1.05 USER MOD Single : B 9 LYS NZ :NH3+ -163:sc= -0.0309 (180deg=-0.353) USER MOD Single : B 19 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 82 N GLU B 6 6.877 -4.243 -4.381 1.00 0.00 N ATOM 83 CA GLU B 6 6.565 -5.105 -3.305 1.00 0.00 C ATOM 84 C GLU B 6 5.070 -5.306 -3.266 1.00 0.00 C ATOM 85 O GLU B 6 4.295 -4.471 -3.756 1.00 0.00 O ATOM 86 CB GLU B 6 7.014 -4.455 -2.002 1.00 0.00 C ATOM 87 CG GLU B 6 7.151 -5.407 -0.820 1.00 0.00 C ATOM 88 CD GLU B 6 7.635 -4.713 0.413 1.00 0.00 C ATOM 89 OE1 GLU B 6 8.853 -4.453 0.515 1.00 0.00 O ATOM 90 OE2 GLU B 6 6.816 -4.381 1.292 1.00 0.00 O ATOM 0 HA GLU B 6 7.069 -6.063 -3.432 1.00 0.00 H new ATOM 0 HB2 GLU B 6 7.974 -3.967 -2.169 1.00 0.00 H new ATOM 0 HB3 GLU B 6 6.301 -3.674 -1.739 1.00 0.00 H new ATOM 0 HG2 GLU B 6 6.187 -5.873 -0.617 1.00 0.00 H new ATOM 0 HG3 GLU B 6 7.844 -6.208 -1.079 1.00 0.00 H new ATOM 97 N VAL B 7 4.697 -6.353 -2.673 1.00 0.00 N ATOM 98 CA VAL B 7 3.323 -6.743 -2.491 1.00 0.00 C ATOM 99 C VAL B 7 3.134 -7.119 -1.031 1.00 0.00 C ATOM 100 O VAL B 7 4.025 -7.709 -0.423 1.00 0.00 O ATOM 101 CB VAL B 7 2.919 -7.925 -3.444 1.00 0.00 C ATOM 102 CG1 VAL B 7 3.782 -9.144 -3.213 1.00 0.00 C ATOM 103 CG2 VAL B 7 1.436 -8.285 -3.315 1.00 0.00 C ATOM 0 H VAL B 7 5.357 -7.017 -2.269 1.00 0.00 H new ATOM 0 HA VAL B 7 2.669 -5.911 -2.751 1.00 0.00 H new ATOM 0 HB VAL B 7 3.088 -7.576 -4.463 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.474 -9.941 -3.889 1.00 0.00 H new ATOM 0 HG12 VAL B 7 4.826 -8.892 -3.401 1.00 0.00 H new ATOM 0 HG13 VAL B 7 3.670 -9.479 -2.182 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.201 -9.107 -3.992 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.223 -8.587 -2.290 1.00 0.00 H new ATOM 0 HG23 VAL B 7 0.827 -7.418 -3.572 1.00 0.00 H new ATOM 113 N ILE B 8 2.036 -6.713 -0.461 1.00 0.00 N ATOM 114 CA ILE B 8 1.738 -6.981 0.930 1.00 0.00 C ATOM 115 C ILE B 8 0.291 -7.386 1.049 1.00 0.00 C ATOM 116 O ILE B 8 -0.452 -7.309 0.074 1.00 0.00 O ATOM 117 CB ILE B 8 1.972 -5.739 1.844 1.00 0.00 C ATOM 118 CG1 ILE B 8 1.006 -4.606 1.474 1.00 0.00 C ATOM 119 CG2 ILE B 8 3.416 -5.268 1.760 1.00 0.00 C ATOM 120 CD1 ILE B 8 1.131 -3.371 2.336 1.00 0.00 C ATOM 0 H ILE B 8 1.312 -6.182 -0.946 1.00 0.00 H new ATOM 0 HA ILE B 8 2.410 -7.774 1.259 1.00 0.00 H new ATOM 0 HB ILE B 8 1.774 -6.033 2.875 1.00 0.00 H new ATOM 0 HG12 ILE B 8 1.175 -4.327 0.434 1.00 0.00 H new ATOM 0 HG13 ILE B 8 -0.016 -4.980 1.542 1.00 0.00 H new ATOM 0 HG21 ILE B 8 3.554 -4.401 2.406 1.00 0.00 H new ATOM 0 HG22 ILE B 8 4.080 -6.070 2.082 1.00 0.00 H new ATOM 0 HG23 ILE B 8 3.650 -4.995 0.731 1.00 0.00 H new ATOM 0 HD11 ILE B 8 0.412 -2.622 2.005 1.00 0.00 H new ATOM 0 HD12 ILE B 8 0.931 -3.631 3.376 1.00 0.00 H new ATOM 0 HD13 ILE B 8 2.140 -2.968 2.250 1.00 0.00 H new ATOM 132 N LYS B 9 -0.101 -7.808 2.212 1.00 0.00 N ATOM 133 CA LYS B 9 -1.471 -8.159 2.478 1.00 0.00 C ATOM 134 C LYS B 9 -1.878 -7.598 3.847 1.00 0.00 C ATOM 135 O LYS B 9 -1.787 -8.272 4.886 1.00 0.00 O ATOM 136 CB LYS B 9 -1.697 -9.681 2.393 1.00 0.00 C ATOM 137 CG LYS B 9 -3.139 -10.096 2.621 1.00 0.00 C ATOM 138 CD LYS B 9 -3.329 -11.590 2.501 1.00 0.00 C ATOM 139 CE LYS B 9 -4.752 -11.984 2.859 1.00 0.00 C ATOM 140 NZ LYS B 9 -5.075 -11.691 4.277 1.00 0.00 N ATOM 0 H LYS B 9 0.522 -7.921 3.012 1.00 0.00 H new ATOM 0 HA LYS B 9 -2.106 -7.715 1.711 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -1.377 -10.033 1.412 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -1.065 -10.175 3.131 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -3.457 -9.769 3.611 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -3.779 -9.591 1.898 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -3.104 -11.909 1.483 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -2.628 -12.104 3.159 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -5.448 -11.451 2.212 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -4.891 -13.048 2.669 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -5.924 -12.222 4.556 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -4.276 -11.973 4.880 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -5.251 -10.672 4.390 1.00 0.00 H new ATOM 154 N LEU B 10 -2.232 -6.342 3.846 1.00 0.00 N ATOM 155 CA LEU B 10 -2.618 -5.610 5.049 1.00 0.00 C ATOM 156 C LEU B 10 -4.022 -5.120 4.918 1.00 0.00 C ATOM 157 O LEU B 10 -4.643 -5.270 3.862 1.00 0.00 O ATOM 158 CB LEU B 10 -1.672 -4.421 5.328 1.00 0.00 C ATOM 159 CG LEU B 10 -0.396 -4.687 6.165 1.00 0.00 C ATOM 160 CD1 LEU B 10 0.443 -5.826 5.607 1.00 0.00 C ATOM 161 CD2 LEU B 10 0.455 -3.432 6.250 1.00 0.00 C ATOM 0 H LEU B 10 -2.265 -5.776 2.998 1.00 0.00 H new ATOM 0 HA LEU B 10 -2.544 -6.298 5.892 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -1.361 -4.009 4.368 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -2.249 -3.647 5.835 1.00 0.00 H new ATOM 0 HG LEU B 10 -0.733 -4.978 7.160 1.00 0.00 H new ATOM 0 HD11 LEU B 10 1.324 -5.969 6.232 1.00 0.00 H new ATOM 0 HD12 LEU B 10 -0.148 -6.742 5.598 1.00 0.00 H new ATOM 0 HD13 LEU B 10 0.754 -5.585 4.591 1.00 0.00 H new ATOM 0 HD21 LEU B 10 1.347 -3.637 6.842 1.00 0.00 H new ATOM 0 HD22 LEU B 10 0.748 -3.122 5.247 1.00 0.00 H new ATOM 0 HD23 LEU B 10 -0.119 -2.635 6.723 1.00 0.00 H new ATOM 173 N CYS B 11 -4.519 -4.525 5.961 1.00 0.00 N ATOM 174 CA CYS B 11 -5.883 -4.034 5.959 1.00 0.00 C ATOM 175 C CYS B 11 -5.989 -2.780 6.819 1.00 0.00 C ATOM 176 O CYS B 11 -5.069 -2.479 7.601 1.00 0.00 O ATOM 177 CB CYS B 11 -6.855 -5.076 6.519 1.00 0.00 C ATOM 178 SG CYS B 11 -6.774 -6.765 5.797 1.00 0.00 S ATOM 0 H CYS B 11 -4.008 -4.363 6.829 1.00 0.00 H new ATOM 0 HA CYS B 11 -6.146 -3.816 4.924 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -6.683 -5.158 7.592 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -7.869 -4.699 6.387 1.00 0.00 H new ATOM 183 N GLY B 12 -7.076 -2.032 6.617 1.00 0.00 N ATOM 184 CA GLY B 12 -7.434 -0.883 7.441 1.00 0.00 C ATOM 185 C GLY B 12 -6.322 0.097 7.719 1.00 0.00 C ATOM 186 O GLY B 12 -5.692 0.653 6.801 1.00 0.00 O ATOM 0 H GLY B 12 -7.740 -2.213 5.864 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.249 -0.349 6.953 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -7.818 -1.248 8.394 1.00 0.00 H new ATOM 190 N ARG B 13 -6.067 0.264 8.985 1.00 0.00 N ATOM 191 CA ARG B 13 -5.091 1.203 9.490 1.00 0.00 C ATOM 192 C ARG B 13 -3.669 0.800 9.100 1.00 0.00 C ATOM 193 O ARG B 13 -2.827 1.659 8.886 1.00 0.00 O ATOM 194 CB ARG B 13 -5.240 1.356 11.015 1.00 0.00 C ATOM 195 CG ARG B 13 -4.264 2.334 11.659 1.00 0.00 C ATOM 196 CD ARG B 13 -4.526 2.492 13.154 1.00 0.00 C ATOM 197 NE ARG B 13 -5.834 3.114 13.432 1.00 0.00 N ATOM 198 CZ ARG B 13 -6.190 3.680 14.599 1.00 0.00 C ATOM 199 NH1 ARG B 13 -5.377 3.620 15.653 1.00 0.00 N ATOM 200 NH2 ARG B 13 -7.367 4.285 14.712 1.00 0.00 N ATOM 0 H ARG B 13 -6.542 -0.261 9.719 1.00 0.00 H new ATOM 0 HA ARG B 13 -5.280 2.173 9.030 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -6.257 1.681 11.236 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -5.111 0.378 11.478 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -3.243 1.985 11.504 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -4.347 3.305 11.171 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -4.482 1.514 13.633 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -3.736 3.099 13.596 1.00 0.00 H new ATOM 0 HE ARG B 13 -6.523 3.115 12.680 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -4.479 3.143 15.578 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -5.653 4.051 16.535 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -8.001 4.320 13.914 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -7.637 4.714 15.597 1.00 0.00 H new ATOM 214 N GLU B 14 -3.421 -0.499 8.931 1.00 0.00 N ATOM 215 CA GLU B 14 -2.093 -0.954 8.551 1.00 0.00 C ATOM 216 C GLU B 14 -1.817 -0.573 7.107 1.00 0.00 C ATOM 217 O GLU B 14 -0.681 -0.294 6.737 1.00 0.00 O ATOM 218 CB GLU B 14 -1.918 -2.458 8.754 1.00 0.00 C ATOM 219 CG GLU B 14 -1.766 -2.928 10.199 1.00 0.00 C ATOM 220 CD GLU B 14 -2.975 -2.694 11.053 1.00 0.00 C ATOM 221 OE1 GLU B 14 -4.043 -3.252 10.746 1.00 0.00 O ATOM 222 OE2 GLU B 14 -2.888 -1.941 12.034 1.00 0.00 O ATOM 0 H GLU B 14 -4.112 -1.240 9.050 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.371 -0.462 9.202 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -2.778 -2.965 8.317 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -1.040 -2.780 8.194 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -1.535 -3.993 10.200 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -0.914 -2.417 10.648 1.00 0.00 H new ATOM 229 N LEU B 15 -2.867 -0.537 6.299 1.00 0.00 N ATOM 230 CA LEU B 15 -2.736 -0.070 4.921 1.00 0.00 C ATOM 231 C LEU B 15 -2.344 1.380 4.926 1.00 0.00 C ATOM 232 O LEU B 15 -1.473 1.794 4.176 1.00 0.00 O ATOM 233 CB LEU B 15 -4.050 -0.203 4.166 1.00 0.00 C ATOM 234 CG LEU B 15 -4.547 -1.602 3.920 1.00 0.00 C ATOM 235 CD1 LEU B 15 -5.930 -1.566 3.329 1.00 0.00 C ATOM 236 CD2 LEU B 15 -3.621 -2.334 2.996 1.00 0.00 C ATOM 0 H LEU B 15 -3.809 -0.821 6.567 1.00 0.00 H new ATOM 0 HA LEU B 15 -1.979 -0.680 4.429 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -4.817 0.339 4.719 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.941 0.294 3.202 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.579 -2.127 4.875 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -6.278 -2.584 3.156 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -6.608 -1.063 4.019 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -5.908 -1.024 2.383 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.996 -3.344 2.830 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.565 -1.806 2.044 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.628 -2.385 3.442 1.00 0.00 H new ATOM 248 N VAL B 16 -2.961 2.133 5.830 1.00 0.00 N ATOM 249 CA VAL B 16 -2.673 3.554 5.977 1.00 0.00 C ATOM 250 C VAL B 16 -1.238 3.730 6.445 1.00 0.00 C ATOM 251 O VAL B 16 -0.529 4.579 5.944 1.00 0.00 O ATOM 252 CB VAL B 16 -3.645 4.246 6.973 1.00 0.00 C ATOM 253 CG1 VAL B 16 -3.390 5.746 7.047 1.00 0.00 C ATOM 254 CG2 VAL B 16 -5.085 3.976 6.590 1.00 0.00 C ATOM 0 H VAL B 16 -3.668 1.780 6.475 1.00 0.00 H new ATOM 0 HA VAL B 16 -2.812 4.028 5.006 1.00 0.00 H new ATOM 0 HB VAL B 16 -3.460 3.824 7.961 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -4.087 6.199 7.752 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -2.368 5.925 7.381 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -3.533 6.188 6.061 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -5.749 4.469 7.300 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.274 4.362 5.588 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.270 2.902 6.606 1.00 0.00 H new ATOM 264 N ARG B 17 -0.818 2.885 7.385 1.00 0.00 N ATOM 265 CA ARG B 17 0.560 2.877 7.881 1.00 0.00 C ATOM 266 C ARG B 17 1.534 2.756 6.732 1.00 0.00 C ATOM 267 O ARG B 17 2.400 3.599 6.555 1.00 0.00 O ATOM 268 CB ARG B 17 0.795 1.718 8.845 1.00 0.00 C ATOM 269 CG ARG B 17 0.010 1.762 10.127 1.00 0.00 C ATOM 270 CD ARG B 17 0.279 3.015 10.930 1.00 0.00 C ATOM 271 NE ARG B 17 -0.362 2.942 12.239 1.00 0.00 N ATOM 272 CZ ARG B 17 -0.452 3.935 13.117 1.00 0.00 C ATOM 273 NH1 ARG B 17 -0.107 5.178 12.766 1.00 0.00 N ATOM 274 NH2 ARG B 17 -0.927 3.687 14.335 1.00 0.00 N ATOM 0 H ARG B 17 -1.420 2.188 7.824 1.00 0.00 H new ATOM 0 HA ARG B 17 0.720 3.818 8.408 1.00 0.00 H new ATOM 0 HB2 ARG B 17 0.559 0.787 8.329 1.00 0.00 H new ATOM 0 HB3 ARG B 17 1.856 1.685 9.092 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -1.054 1.702 9.899 1.00 0.00 H new ATOM 0 HG3 ARG B 17 0.257 0.888 10.730 1.00 0.00 H new ATOM 0 HD2 ARG B 17 1.354 3.149 11.054 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -0.090 3.886 10.388 1.00 0.00 H new ATOM 0 HE ARG B 17 -0.778 2.049 12.503 1.00 0.00 H new ATOM 0 HH11 ARG B 17 0.227 5.367 11.821 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -0.178 5.937 13.443 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -1.218 2.742 14.586 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -1.001 4.442 15.017 1.00 0.00 H new ATOM 288 N ALA B 18 1.333 1.734 5.929 1.00 0.00 N ATOM 289 CA ALA B 18 2.181 1.451 4.778 1.00 0.00 C ATOM 290 C ALA B 18 2.155 2.595 3.761 1.00 0.00 C ATOM 291 O ALA B 18 3.176 2.922 3.153 1.00 0.00 O ATOM 292 CB ALA B 18 1.773 0.138 4.129 1.00 0.00 C ATOM 0 H ALA B 18 0.571 1.067 6.053 1.00 0.00 H new ATOM 0 HA ALA B 18 3.207 1.359 5.135 1.00 0.00 H new ATOM 0 HB1 ALA B 18 2.416 -0.059 3.271 1.00 0.00 H new ATOM 0 HB2 ALA B 18 1.874 -0.672 4.852 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.736 0.202 3.798 1.00 0.00 H new ATOM 298 N GLN B 19 0.994 3.185 3.595 1.00 0.00 N ATOM 299 CA GLN B 19 0.778 4.327 2.710 1.00 0.00 C ATOM 300 C GLN B 19 1.517 5.580 3.213 1.00 0.00 C ATOM 301 O GLN B 19 2.254 6.221 2.480 1.00 0.00 O ATOM 302 CB GLN B 19 -0.716 4.608 2.642 1.00 0.00 C ATOM 303 CG GLN B 19 -1.481 3.711 1.691 1.00 0.00 C ATOM 304 CD GLN B 19 -2.990 3.809 1.842 1.00 0.00 C ATOM 305 OE1 GLN B 19 -3.537 4.838 2.226 1.00 0.00 O ATOM 306 NE2 GLN B 19 -3.669 2.734 1.536 1.00 0.00 N ATOM 0 H GLN B 19 0.148 2.884 4.079 1.00 0.00 H new ATOM 0 HA GLN B 19 1.171 4.086 1.723 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -1.139 4.502 3.641 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -0.865 5.645 2.342 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.210 3.966 0.667 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -1.174 2.678 1.854 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -3.182 1.896 1.220 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -4.686 2.734 1.613 1.00 0.00 H new ATOM 315 N ILE B 20 1.306 5.922 4.445 1.00 0.00 N ATOM 316 CA ILE B 20 1.965 7.079 5.031 1.00 0.00 C ATOM 317 C ILE B 20 3.490 6.852 5.079 1.00 0.00 C ATOM 318 O ILE B 20 4.284 7.768 4.797 1.00 0.00 O ATOM 319 CB ILE B 20 1.409 7.407 6.457 1.00 0.00 C ATOM 320 CG1 ILE B 20 -0.124 7.576 6.423 1.00 0.00 C ATOM 321 CG2 ILE B 20 2.058 8.663 7.032 1.00 0.00 C ATOM 322 CD1 ILE B 20 -0.629 8.640 5.467 1.00 0.00 C ATOM 0 H ILE B 20 0.682 5.423 5.079 1.00 0.00 H new ATOM 0 HA ILE B 20 1.753 7.940 4.397 1.00 0.00 H new ATOM 0 HB ILE B 20 1.657 6.566 7.104 1.00 0.00 H new ATOM 0 HG12 ILE B 20 -0.574 6.621 6.151 1.00 0.00 H new ATOM 0 HG13 ILE B 20 -0.471 7.817 7.428 1.00 0.00 H new ATOM 0 HG21 ILE B 20 1.650 8.863 8.023 1.00 0.00 H new ATOM 0 HG22 ILE B 20 3.135 8.514 7.107 1.00 0.00 H new ATOM 0 HG23 ILE B 20 1.853 9.510 6.378 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -1.717 8.684 5.514 1.00 0.00 H new ATOM 0 HD12 ILE B 20 -0.214 9.608 5.748 1.00 0.00 H new ATOM 0 HD13 ILE B 20 -0.319 8.393 4.451 1.00 0.00 H new ATOM 334 N ALA B 21 3.887 5.623 5.370 1.00 0.00 N ATOM 335 CA ALA B 21 5.292 5.255 5.443 1.00 0.00 C ATOM 336 C ALA B 21 5.951 5.235 4.073 1.00 0.00 C ATOM 337 O ALA B 21 7.120 5.574 3.953 1.00 0.00 O ATOM 338 CB ALA B 21 5.473 3.911 6.129 1.00 0.00 C ATOM 0 H ALA B 21 3.245 4.854 5.562 1.00 0.00 H new ATOM 0 HA ALA B 21 5.785 6.023 6.039 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.534 3.663 6.169 1.00 0.00 H new ATOM 0 HB2 ALA B 21 5.074 3.963 7.142 1.00 0.00 H new ATOM 0 HB3 ALA B 21 4.941 3.142 5.569 1.00 0.00 H new ATOM 344 N ILE B 22 5.202 4.864 3.032 1.00 0.00 N ATOM 345 CA ILE B 22 5.773 4.797 1.693 1.00 0.00 C ATOM 346 C ILE B 22 6.154 6.200 1.226 1.00 0.00 C ATOM 347 O ILE B 22 7.208 6.408 0.640 1.00 0.00 O ATOM 348 CB ILE B 22 4.828 4.089 0.632 1.00 0.00 C ATOM 349 CG1 ILE B 22 5.625 3.750 -0.614 1.00 0.00 C ATOM 350 CG2 ILE B 22 3.620 4.941 0.242 1.00 0.00 C ATOM 351 CD1 ILE B 22 4.800 3.147 -1.711 1.00 0.00 C ATOM 0 H ILE B 22 4.216 4.610 3.092 1.00 0.00 H new ATOM 0 HA ILE B 22 6.663 4.171 1.760 1.00 0.00 H new ATOM 0 HB ILE B 22 4.445 3.185 1.105 1.00 0.00 H new ATOM 0 HG12 ILE B 22 6.103 4.656 -0.987 1.00 0.00 H new ATOM 0 HG13 ILE B 22 6.422 3.056 -0.347 1.00 0.00 H new ATOM 0 HG21 ILE B 22 3.014 4.401 -0.486 1.00 0.00 H new ATOM 0 HG22 ILE B 22 3.021 5.151 1.128 1.00 0.00 H new ATOM 0 HG23 ILE B 22 3.962 5.879 -0.195 1.00 0.00 H new ATOM 0 HD11 ILE B 22 5.437 2.931 -2.569 1.00 0.00 H new ATOM 0 HD12 ILE B 22 4.343 2.223 -1.357 1.00 0.00 H new ATOM 0 HD13 ILE B 22 4.019 3.848 -2.006 1.00 0.00 H new ATOM 525 N ALA A 5 -11.113 -0.136 -3.920 1.00 0.00 N ATOM 526 CA ALA A 5 -10.825 -1.523 -4.257 1.00 0.00 C ATOM 527 C ALA A 5 -9.495 -1.956 -3.681 1.00 0.00 C ATOM 528 O ALA A 5 -9.373 -3.064 -3.206 1.00 0.00 O ATOM 529 CB ALA A 5 -10.825 -1.734 -5.760 1.00 0.00 C ATOM 0 HA ALA A 5 -11.614 -2.134 -3.819 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.607 -2.779 -5.981 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.804 -1.474 -6.164 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.064 -1.100 -6.216 1.00 0.00 H new ATOM 535 N LEU A 6 -8.515 -1.046 -3.696 1.00 0.00 N ATOM 536 CA LEU A 6 -7.168 -1.308 -3.170 1.00 0.00 C ATOM 537 C LEU A 6 -7.226 -1.828 -1.731 1.00 0.00 C ATOM 538 O LEU A 6 -6.556 -2.806 -1.392 1.00 0.00 O ATOM 539 CB LEU A 6 -6.292 -0.032 -3.239 1.00 0.00 C ATOM 540 CG LEU A 6 -4.863 -0.141 -2.670 1.00 0.00 C ATOM 541 CD1 LEU A 6 -4.066 -1.165 -3.441 1.00 0.00 C ATOM 542 CD2 LEU A 6 -4.150 1.220 -2.674 1.00 0.00 C ATOM 0 H LEU A 6 -8.632 -0.106 -4.073 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.716 -2.078 -3.795 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.220 0.275 -4.282 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.810 0.766 -2.707 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.940 -0.468 -1.633 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.060 -1.230 -3.027 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.553 -2.137 -3.365 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.009 -0.868 -4.488 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.146 1.106 -2.266 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.087 1.595 -3.696 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.711 1.927 -2.063 1.00 0.00 H new ATOM 554 N ALA A 7 -8.073 -1.210 -0.918 1.00 0.00 N ATOM 555 CA ALA A 7 -8.196 -1.577 0.484 1.00 0.00 C ATOM 556 C ALA A 7 -8.739 -2.994 0.631 1.00 0.00 C ATOM 557 O ALA A 7 -8.217 -3.810 1.418 1.00 0.00 O ATOM 558 CB ALA A 7 -9.087 -0.581 1.218 1.00 0.00 C ATOM 0 H ALA A 7 -8.687 -0.449 -1.209 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.203 -1.549 0.932 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.169 -0.870 2.266 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.652 0.416 1.149 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.078 -0.576 0.764 1.00 0.00 H new ATOM 564 N ASN A 8 -9.742 -3.302 -0.156 1.00 0.00 N ATOM 565 CA ASN A 8 -10.386 -4.607 -0.099 1.00 0.00 C ATOM 566 C ASN A 8 -9.498 -5.650 -0.711 1.00 0.00 C ATOM 567 O ASN A 8 -9.315 -6.722 -0.159 1.00 0.00 O ATOM 568 CB ASN A 8 -11.727 -4.617 -0.839 1.00 0.00 C ATOM 569 CG ASN A 8 -12.708 -3.589 -0.342 1.00 0.00 C ATOM 570 OD1 ASN A 8 -12.675 -3.175 0.817 1.00 0.00 O ATOM 571 ND2 ASN A 8 -13.598 -3.182 -1.199 1.00 0.00 N ATOM 0 H ASN A 8 -10.137 -2.667 -0.850 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.565 -4.827 0.953 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -11.546 -4.448 -1.900 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -12.175 -5.606 -0.746 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -14.300 -2.497 -0.919 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -13.594 -3.548 -2.151 1.00 0.00 H new ATOM 578 N LYS A 9 -8.911 -5.306 -1.834 1.00 0.00 N ATOM 579 CA LYS A 9 -8.094 -6.217 -2.604 1.00 0.00 C ATOM 580 C LYS A 9 -6.896 -6.654 -1.790 1.00 0.00 C ATOM 581 O LYS A 9 -6.564 -7.832 -1.762 1.00 0.00 O ATOM 582 CB LYS A 9 -7.625 -5.552 -3.906 1.00 0.00 C ATOM 583 CG LYS A 9 -7.213 -6.527 -4.997 1.00 0.00 C ATOM 584 CD LYS A 9 -8.419 -7.313 -5.497 1.00 0.00 C ATOM 585 CE LYS A 9 -8.038 -8.310 -6.566 1.00 0.00 C ATOM 586 NZ LYS A 9 -9.217 -9.039 -7.080 1.00 0.00 N ATOM 0 H LYS A 9 -8.988 -4.375 -2.244 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.695 -7.091 -2.855 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.427 -4.919 -4.286 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.782 -4.898 -3.682 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.758 -5.984 -5.825 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.458 -7.213 -4.613 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.883 -7.837 -4.661 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.163 -6.622 -5.893 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.544 -7.791 -7.388 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.319 -9.021 -6.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.916 -9.714 -7.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.674 -9.554 -6.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.892 -8.362 -7.490 1.00 0.00 H new ATOM 600 N CYS A 10 -6.296 -5.715 -1.097 1.00 0.00 N ATOM 601 CA CYS A 10 -5.131 -5.991 -0.284 1.00 0.00 C ATOM 602 C CYS A 10 -5.516 -6.848 0.901 1.00 0.00 C ATOM 603 O CYS A 10 -4.772 -7.729 1.305 1.00 0.00 O ATOM 604 CB CYS A 10 -4.513 -4.695 0.213 1.00 0.00 C ATOM 605 SG CYS A 10 -2.792 -4.870 0.760 1.00 0.00 S ATOM 0 H CYS A 10 -6.599 -4.741 -1.079 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.403 -6.523 -0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.558 -3.952 -0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.111 -4.312 1.040 1.00 0.00 H new ATOM 610 N CYS A 11 -6.700 -6.615 1.423 1.00 0.00 N ATOM 611 CA CYS A 11 -7.149 -7.335 2.578 1.00 0.00 C ATOM 612 C CYS A 11 -7.538 -8.774 2.194 1.00 0.00 C ATOM 613 O CYS A 11 -7.396 -9.710 2.993 1.00 0.00 O ATOM 614 CB CYS A 11 -8.322 -6.602 3.223 1.00 0.00 C ATOM 615 SG CYS A 11 -8.605 -7.049 4.956 1.00 0.00 S ATOM 0 H CYS A 11 -7.364 -5.931 1.061 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.337 -7.390 3.303 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.146 -5.528 3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.227 -6.811 2.652 1.00 0.00 H new ATOM 620 N HIS A 12 -8.019 -8.952 0.969 1.00 0.00 N ATOM 621 CA HIS A 12 -8.389 -10.273 0.486 1.00 0.00 C ATOM 622 C HIS A 12 -7.195 -11.041 -0.038 1.00 0.00 C ATOM 623 O HIS A 12 -6.899 -12.133 0.433 1.00 0.00 O ATOM 624 CB HIS A 12 -9.483 -10.205 -0.585 1.00 0.00 C ATOM 625 CG HIS A 12 -10.858 -9.936 -0.050 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.349 -8.851 0.588 1.00 0.00 N flip ATOM 627 CD2 HIS A 12 -11.914 -10.813 -0.167 1.00 0.00 C flip ATOM 628 CE1 HIS A 12 -12.696 -9.052 0.865 1.00 0.00 C flip ATOM 629 NE2 HIS A 12 -12.985 -10.250 0.391 1.00 0.00 N flip ATOM 0 H HIS A 12 -8.161 -8.199 0.295 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.787 -10.810 1.347 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.226 -9.424 -1.301 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.497 -11.147 -1.133 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -10.815 -8.016 0.829 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.880 -11.788 -0.631 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.367 -8.369 1.365 1.00 0.00 H new ATOM 637 N VAL A 13 -6.507 -10.477 -0.990 1.00 0.00 N ATOM 638 CA VAL A 13 -5.399 -11.163 -1.624 1.00 0.00 C ATOM 639 C VAL A 13 -4.069 -10.464 -1.372 1.00 0.00 C ATOM 640 O VAL A 13 -3.072 -11.098 -0.997 1.00 0.00 O ATOM 641 CB VAL A 13 -5.641 -11.391 -3.148 1.00 0.00 C ATOM 642 CG1 VAL A 13 -6.791 -12.355 -3.352 1.00 0.00 C ATOM 643 CG2 VAL A 13 -5.940 -10.096 -3.897 1.00 0.00 C ATOM 0 H VAL A 13 -6.689 -9.540 -1.351 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.341 -12.146 -1.156 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.718 -11.805 -3.553 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.953 -12.508 -4.419 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.554 -13.309 -2.880 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.695 -11.943 -2.904 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.100 -10.315 -4.953 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.836 -9.634 -3.482 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.098 -9.412 -3.792 1.00 0.00 H new ATOM 653 N GLY A 14 -4.056 -9.195 -1.596 1.00 0.00 N ATOM 654 CA GLY A 14 -2.903 -8.394 -1.352 1.00 0.00 C ATOM 655 C GLY A 14 -2.843 -7.238 -2.299 1.00 0.00 C ATOM 656 O GLY A 14 -3.661 -7.146 -3.222 1.00 0.00 O ATOM 0 H GLY A 14 -4.856 -8.676 -1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.921 -8.027 -0.326 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.005 -9.002 -1.457 1.00 0.00 H new ATOM 660 N CYS A 15 -1.924 -6.361 -2.070 1.00 0.00 N ATOM 661 CA CYS A 15 -1.775 -5.180 -2.866 1.00 0.00 C ATOM 662 C CYS A 15 -0.324 -4.874 -3.049 1.00 0.00 C ATOM 663 O CYS A 15 0.519 -5.375 -2.308 1.00 0.00 O ATOM 664 CB CYS A 15 -2.440 -4.009 -2.179 1.00 0.00 C ATOM 665 SG CYS A 15 -1.791 -3.631 -0.498 1.00 0.00 S ATOM 0 H CYS A 15 -1.243 -6.442 -1.315 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.242 -5.349 -3.836 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.324 -3.125 -2.805 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.509 -4.209 -2.104 1.00 0.00 H new ATOM 670 N THR A 16 -0.022 -4.057 -4.001 1.00 0.00 N ATOM 671 CA THR A 16 1.316 -3.699 -4.243 1.00 0.00 C ATOM 672 C THR A 16 1.641 -2.351 -3.636 1.00 0.00 C ATOM 673 O THR A 16 0.770 -1.491 -3.464 1.00 0.00 O ATOM 674 CB THR A 16 1.679 -3.755 -5.734 1.00 0.00 C ATOM 675 OG1 THR A 16 0.705 -3.049 -6.501 1.00 0.00 O ATOM 676 CG2 THR A 16 1.774 -5.191 -6.220 1.00 0.00 C ATOM 0 H THR A 16 -0.701 -3.624 -4.627 1.00 0.00 H new ATOM 0 HA THR A 16 1.938 -4.445 -3.748 1.00 0.00 H new ATOM 0 HB THR A 16 2.653 -3.284 -5.863 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.945 -3.088 -7.450 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.032 -5.200 -7.279 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.543 -5.716 -5.654 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.815 -5.688 -6.076 1.00 0.00 H new ATOM 684 N LYS A 17 2.882 -2.186 -3.303 1.00 0.00 N ATOM 685 CA LYS A 17 3.385 -0.984 -2.665 1.00 0.00 C ATOM 686 C LYS A 17 3.222 0.207 -3.628 1.00 0.00 C ATOM 687 O LYS A 17 2.781 1.269 -3.230 1.00 0.00 O ATOM 688 CB LYS A 17 4.852 -1.243 -2.200 1.00 0.00 C ATOM 689 CG LYS A 17 5.420 -0.286 -1.161 1.00 0.00 C ATOM 690 CD LYS A 17 4.570 -0.222 0.120 1.00 0.00 C ATOM 691 CE LYS A 17 4.578 -1.535 0.924 1.00 0.00 C ATOM 692 NZ LYS A 17 5.896 -1.823 1.538 1.00 0.00 N ATOM 0 H LYS A 17 3.600 -2.892 -3.466 1.00 0.00 H new ATOM 0 HA LYS A 17 2.817 -0.726 -1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.908 -2.254 -1.797 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.497 -1.214 -3.078 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.433 -0.596 -0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.492 0.712 -1.594 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.939 0.585 0.753 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.543 0.026 -0.146 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.821 -1.481 1.707 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.300 -2.360 0.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.295 -2.685 1.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.540 -1.024 1.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.779 -1.962 2.562 1.00 0.00 H new ATOM 706 N ARG A 18 3.508 -0.028 -4.900 1.00 0.00 N ATOM 707 CA ARG A 18 3.272 0.951 -5.997 1.00 0.00 C ATOM 708 C ARG A 18 1.814 1.411 -6.047 1.00 0.00 C ATOM 709 O ARG A 18 1.498 2.566 -6.340 1.00 0.00 O ATOM 710 CB ARG A 18 3.624 0.313 -7.342 1.00 0.00 C ATOM 711 CG ARG A 18 3.068 -1.084 -7.547 1.00 0.00 C ATOM 712 CD ARG A 18 3.513 -1.691 -8.858 1.00 0.00 C ATOM 713 NE ARG A 18 3.005 -0.973 -10.025 1.00 0.00 N ATOM 714 CZ ARG A 18 3.561 -1.015 -11.248 1.00 0.00 C ATOM 715 NH1 ARG A 18 4.747 -1.606 -11.432 1.00 0.00 N ATOM 716 NH2 ARG A 18 2.942 -0.438 -12.269 1.00 0.00 N ATOM 0 H ARG A 18 3.915 -0.906 -5.222 1.00 0.00 H new ATOM 0 HA ARG A 18 3.904 1.817 -5.801 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.256 0.956 -8.141 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.709 0.275 -7.438 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.388 -1.724 -6.725 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.979 -1.047 -7.517 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.602 -1.705 -8.894 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.179 -2.728 -8.903 1.00 0.00 H new ATOM 0 HE ARG A 18 2.170 -0.400 -9.903 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.235 -2.028 -10.642 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.164 -1.635 -12.363 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.050 0.034 -12.124 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.358 -0.466 -13.200 1.00 0.00 H new ATOM 730 N SER A 19 0.968 0.505 -5.746 1.00 0.00 N ATOM 731 CA SER A 19 -0.439 0.708 -5.787 1.00 0.00 C ATOM 732 C SER A 19 -0.886 1.581 -4.605 1.00 0.00 C ATOM 733 O SER A 19 -1.759 2.430 -4.747 1.00 0.00 O ATOM 734 CB SER A 19 -1.129 -0.649 -5.803 1.00 0.00 C ATOM 735 OG SER A 19 -2.497 -0.546 -6.090 1.00 0.00 O ATOM 0 H SER A 19 1.238 -0.434 -5.453 1.00 0.00 H new ATOM 0 HA SER A 19 -0.721 1.244 -6.693 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.651 -1.288 -6.545 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.998 -1.132 -4.835 1.00 0.00 H new ATOM 0 HG SER A 19 -2.886 -1.443 -6.155 1.00 0.00 H new ATOM 741 N LEU A 20 -0.264 1.408 -3.445 1.00 0.00 N ATOM 742 CA LEU A 20 -0.596 2.276 -2.310 1.00 0.00 C ATOM 743 C LEU A 20 0.052 3.608 -2.542 1.00 0.00 C ATOM 744 O LEU A 20 -0.441 4.622 -2.084 1.00 0.00 O ATOM 745 CB LEU A 20 -0.118 1.741 -0.960 1.00 0.00 C ATOM 746 CG LEU A 20 -0.161 0.239 -0.725 1.00 0.00 C ATOM 747 CD1 LEU A 20 0.602 -0.110 0.529 1.00 0.00 C ATOM 748 CD2 LEU A 20 -1.574 -0.246 -0.589 1.00 0.00 C ATOM 0 H LEU A 20 0.449 0.702 -3.262 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.683 2.336 -2.259 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.911 2.071 -0.817 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.716 2.217 -0.183 1.00 0.00 H new ATOM 0 HG LEU A 20 0.297 -0.247 -1.586 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.566 -1.188 0.689 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.640 0.206 0.423 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.153 0.399 1.382 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.574 -1.323 -0.422 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.050 0.252 0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.126 -0.020 -1.502 1.00 0.00 H new ATOM 760 N ALA A 21 1.154 3.589 -3.269 1.00 0.00 N ATOM 761 CA ALA A 21 1.893 4.812 -3.616 1.00 0.00 C ATOM 762 C ALA A 21 1.008 5.789 -4.370 1.00 0.00 C ATOM 763 O ALA A 21 1.000 6.986 -4.088 1.00 0.00 O ATOM 764 CB ALA A 21 3.127 4.493 -4.447 1.00 0.00 C ATOM 0 H ALA A 21 1.569 2.734 -3.639 1.00 0.00 H new ATOM 0 HA ALA A 21 2.211 5.273 -2.681 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.652 5.417 -4.688 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.788 3.837 -3.880 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.826 3.996 -5.369 1.00 0.00 H new ATOM 770 N ARG A 22 0.205 5.263 -5.282 1.00 0.00 N ATOM 771 CA ARG A 22 -0.675 6.103 -6.098 1.00 0.00 C ATOM 772 C ARG A 22 -1.922 6.565 -5.318 1.00 0.00 C ATOM 773 O ARG A 22 -2.787 7.261 -5.851 1.00 0.00 O ATOM 774 CB ARG A 22 -1.040 5.402 -7.419 1.00 0.00 C ATOM 775 CG ARG A 22 -1.841 4.125 -7.271 1.00 0.00 C ATOM 776 CD ARG A 22 -1.893 3.347 -8.573 1.00 0.00 C ATOM 777 NE ARG A 22 -2.482 4.109 -9.686 1.00 0.00 N ATOM 778 CZ ARG A 22 -2.003 4.116 -10.944 1.00 0.00 C ATOM 779 NH1 ARG A 22 -0.815 3.572 -11.215 1.00 0.00 N ATOM 780 NH2 ARG A 22 -2.688 4.711 -11.918 1.00 0.00 N ATOM 0 H ARG A 22 0.140 4.264 -5.479 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.123 7.008 -6.352 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.607 6.098 -8.037 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.120 5.175 -7.958 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.397 3.504 -6.492 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.854 4.365 -6.949 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.883 3.042 -8.846 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.471 2.436 -8.420 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.311 4.671 -9.491 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.266 3.148 -10.467 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.456 3.580 -12.170 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.579 5.163 -11.712 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.322 4.714 -12.870 1.00 0.00 H new