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+ -161:sc= -0.0854 (180deg=-0.423) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.2 F(o=-0.73,f=0.2) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.00375 USER MOD Single : A 17 LYS NZ :NH3+ -165:sc= 1.12 (180deg=0.409) USER MOD Single : A 19 SER OG : rot 170:sc= 0 USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 19 GLN : amide:sc=-0.000387 K(o=-0.00039,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 82 N GLU B 6 7.339 -5.077 -4.134 1.00 0.00 N ATOM 83 CA GLU B 6 7.039 -5.385 -2.782 1.00 0.00 C ATOM 84 C GLU B 6 5.570 -5.566 -2.770 1.00 0.00 C ATOM 85 O GLU B 6 4.860 -4.866 -3.500 1.00 0.00 O ATOM 86 CB GLU B 6 7.420 -4.268 -1.822 1.00 0.00 C ATOM 87 CG GLU B 6 7.612 -4.722 -0.380 1.00 0.00 C ATOM 88 CD GLU B 6 8.177 -3.636 0.504 1.00 0.00 C ATOM 89 OE1 GLU B 6 9.420 -3.449 0.516 1.00 0.00 O ATOM 90 OE2 GLU B 6 7.406 -2.965 1.216 1.00 0.00 O ATOM 0 HA GLU B 6 7.599 -6.260 -2.451 1.00 0.00 H new ATOM 0 HB2 GLU B 6 8.342 -3.803 -2.171 1.00 0.00 H new ATOM 0 HB3 GLU B 6 6.646 -3.501 -1.850 1.00 0.00 H new ATOM 0 HG2 GLU B 6 6.654 -5.051 0.023 1.00 0.00 H new ATOM 0 HG3 GLU B 6 8.279 -5.584 -0.361 1.00 0.00 H new ATOM 97 N VAL B 7 5.123 -6.467 -2.007 1.00 0.00 N ATOM 98 CA VAL B 7 3.732 -6.810 -1.952 1.00 0.00 C ATOM 99 C VAL B 7 3.336 -7.110 -0.533 1.00 0.00 C ATOM 100 O VAL B 7 3.992 -7.893 0.178 1.00 0.00 O ATOM 101 CB VAL B 7 3.368 -7.994 -2.916 1.00 0.00 C ATOM 102 CG1 VAL B 7 4.257 -9.192 -2.679 1.00 0.00 C ATOM 103 CG2 VAL B 7 1.897 -8.397 -2.792 1.00 0.00 C ATOM 0 H VAL B 7 5.710 -7.014 -1.378 1.00 0.00 H new ATOM 0 HA VAL B 7 3.161 -5.950 -2.302 1.00 0.00 H new ATOM 0 HB VAL B 7 3.536 -7.634 -3.931 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.978 -9.993 -3.363 1.00 0.00 H new ATOM 0 HG12 VAL B 7 5.297 -8.913 -2.851 1.00 0.00 H new ATOM 0 HG13 VAL B 7 4.139 -9.535 -1.651 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.686 -9.219 -3.476 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.691 -8.713 -1.769 1.00 0.00 H new ATOM 0 HG23 VAL B 7 1.264 -7.546 -3.042 1.00 0.00 H new ATOM 113 N ILE B 8 2.301 -6.483 -0.102 1.00 0.00 N ATOM 114 CA ILE B 8 1.855 -6.652 1.232 1.00 0.00 C ATOM 115 C ILE B 8 0.433 -7.127 1.231 1.00 0.00 C ATOM 116 O ILE B 8 -0.261 -7.087 0.198 1.00 0.00 O ATOM 117 CB ILE B 8 1.958 -5.346 2.063 1.00 0.00 C ATOM 118 CG1 ILE B 8 1.036 -4.268 1.484 1.00 0.00 C ATOM 119 CG2 ILE B 8 3.409 -4.859 2.139 1.00 0.00 C ATOM 120 CD1 ILE B 8 1.071 -2.950 2.224 1.00 0.00 C ATOM 0 H ILE B 8 1.741 -5.840 -0.663 1.00 0.00 H new ATOM 0 HA ILE B 8 2.506 -7.391 1.699 1.00 0.00 H new ATOM 0 HB ILE B 8 1.630 -5.558 3.081 1.00 0.00 H new ATOM 0 HG12 ILE B 8 1.310 -4.094 0.444 1.00 0.00 H new ATOM 0 HG13 ILE B 8 0.013 -4.644 1.485 1.00 0.00 H new ATOM 0 HG21 ILE B 8 3.455 -3.942 2.727 1.00 0.00 H new ATOM 0 HG22 ILE B 8 4.025 -5.624 2.611 1.00 0.00 H new ATOM 0 HG23 ILE B 8 3.780 -4.664 1.133 1.00 0.00 H new ATOM 0 HD11 ILE B 8 0.389 -2.246 1.746 1.00 0.00 H new ATOM 0 HD12 ILE B 8 0.766 -3.105 3.259 1.00 0.00 H new ATOM 0 HD13 ILE B 8 2.083 -2.547 2.201 1.00 0.00 H new ATOM 132 N LYS B 9 0.010 -7.557 2.358 1.00 0.00 N ATOM 133 CA LYS B 9 -1.325 -8.003 2.559 1.00 0.00 C ATOM 134 C LYS B 9 -1.816 -7.413 3.864 1.00 0.00 C ATOM 135 O LYS B 9 -1.776 -8.045 4.922 1.00 0.00 O ATOM 136 CB LYS B 9 -1.408 -9.532 2.555 1.00 0.00 C ATOM 137 CG LYS B 9 -2.824 -10.084 2.671 1.00 0.00 C ATOM 138 CD LYS B 9 -2.835 -11.604 2.687 1.00 0.00 C ATOM 139 CE LYS B 9 -2.290 -12.188 1.390 1.00 0.00 C ATOM 140 NZ LYS B 9 -2.318 -13.661 1.391 1.00 0.00 N ATOM 0 H LYS B 9 0.594 -7.612 3.192 1.00 0.00 H new ATOM 0 HA LYS B 9 -1.963 -7.667 1.742 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -0.959 -9.906 1.635 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -0.811 -9.919 3.381 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -3.288 -9.707 3.582 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -3.424 -9.724 1.835 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -2.239 -11.963 3.526 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -3.854 -11.958 2.845 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -2.877 -11.815 0.550 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -1.266 -11.845 1.241 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -1.939 -14.016 0.490 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -1.737 -14.019 2.176 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -3.298 -13.990 1.507 1.00 0.00 H new ATOM 154 N LEU B 10 -2.141 -6.158 3.791 1.00 0.00 N ATOM 155 CA LEU B 10 -2.618 -5.390 4.914 1.00 0.00 C ATOM 156 C LEU B 10 -4.016 -4.970 4.664 1.00 0.00 C ATOM 157 O LEU B 10 -4.558 -5.194 3.578 1.00 0.00 O ATOM 158 CB LEU B 10 -1.735 -4.162 5.196 1.00 0.00 C ATOM 159 CG LEU B 10 -0.525 -4.351 6.136 1.00 0.00 C ATOM 160 CD1 LEU B 10 0.400 -5.462 5.683 1.00 0.00 C ATOM 161 CD2 LEU B 10 0.253 -3.061 6.246 1.00 0.00 C ATOM 0 H LEU B 10 -2.082 -5.620 2.927 1.00 0.00 H new ATOM 0 HA LEU B 10 -2.573 -6.025 5.799 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -1.364 -3.789 4.241 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -2.369 -3.382 5.618 1.00 0.00 H new ATOM 0 HG LEU B 10 -0.924 -4.635 7.110 1.00 0.00 H new ATOM 0 HD11 LEU B 10 1.233 -5.550 6.381 1.00 0.00 H new ATOM 0 HD12 LEU B 10 -0.149 -6.403 5.653 1.00 0.00 H new ATOM 0 HD13 LEU B 10 0.783 -5.234 4.688 1.00 0.00 H new ATOM 0 HD21 LEU B 10 1.104 -3.205 6.911 1.00 0.00 H new ATOM 0 HD22 LEU B 10 0.610 -2.766 5.259 1.00 0.00 H new ATOM 0 HD23 LEU B 10 -0.393 -2.280 6.647 1.00 0.00 H new ATOM 173 N CYS B 11 -4.592 -4.349 5.629 1.00 0.00 N ATOM 174 CA CYS B 11 -5.972 -3.966 5.553 1.00 0.00 C ATOM 175 C CYS B 11 -6.155 -2.738 6.409 1.00 0.00 C ATOM 176 O CYS B 11 -5.232 -2.380 7.152 1.00 0.00 O ATOM 177 CB CYS B 11 -6.822 -5.069 6.163 1.00 0.00 C ATOM 178 SG CYS B 11 -6.625 -6.766 5.485 1.00 0.00 S ATOM 0 H CYS B 11 -4.127 -4.088 6.499 1.00 0.00 H new ATOM 0 HA CYS B 11 -6.258 -3.785 4.517 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -6.608 -5.107 7.231 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -7.869 -4.784 6.058 1.00 0.00 H new ATOM 183 N GLY B 12 -7.311 -2.095 6.268 1.00 0.00 N ATOM 184 CA GLY B 12 -7.741 -0.994 7.127 1.00 0.00 C ATOM 185 C GLY B 12 -6.700 0.040 7.452 1.00 0.00 C ATOM 186 O GLY B 12 -6.081 0.651 6.560 1.00 0.00 O ATOM 0 H GLY B 12 -7.987 -2.328 5.541 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.582 -0.494 6.647 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -8.111 -1.414 8.063 1.00 0.00 H new ATOM 190 N ARG B 13 -6.496 0.208 8.723 1.00 0.00 N ATOM 191 CA ARG B 13 -5.573 1.181 9.248 1.00 0.00 C ATOM 192 C ARG B 13 -4.128 0.798 8.982 1.00 0.00 C ATOM 193 O ARG B 13 -3.311 1.671 8.732 1.00 0.00 O ATOM 194 CB ARG B 13 -5.812 1.439 10.737 1.00 0.00 C ATOM 195 CG ARG B 13 -7.174 2.051 11.066 1.00 0.00 C ATOM 196 CD ARG B 13 -7.403 3.365 10.322 1.00 0.00 C ATOM 197 NE ARG B 13 -6.363 4.361 10.612 1.00 0.00 N ATOM 198 CZ ARG B 13 -6.123 5.465 9.888 1.00 0.00 C ATOM 199 NH1 ARG B 13 -6.872 5.751 8.822 1.00 0.00 N ATOM 200 NH2 ARG B 13 -5.133 6.282 10.236 1.00 0.00 N ATOM 0 H ARG B 13 -6.973 -0.335 9.442 1.00 0.00 H new ATOM 0 HA ARG B 13 -5.763 2.113 8.716 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -5.712 0.497 11.276 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -5.031 2.103 11.107 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -7.962 1.344 10.805 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -7.244 2.225 12.140 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -7.429 3.172 9.249 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -8.377 3.770 10.597 1.00 0.00 H new ATOM 0 HE ARG B 13 -5.776 4.200 11.430 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -7.634 5.129 8.552 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -6.683 6.592 8.277 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -4.558 6.069 11.051 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -4.948 7.122 9.688 1.00 0.00 H new ATOM 214 N GLU B 14 -3.820 -0.509 8.956 1.00 0.00 N ATOM 215 CA GLU B 14 -2.454 -0.964 8.673 1.00 0.00 C ATOM 216 C GLU B 14 -2.094 -0.576 7.266 1.00 0.00 C ATOM 217 O GLU B 14 -0.953 -0.216 6.969 1.00 0.00 O ATOM 218 CB GLU B 14 -2.338 -2.487 8.807 1.00 0.00 C ATOM 219 CG GLU B 14 -2.395 -3.027 10.214 1.00 0.00 C ATOM 220 CD GLU B 14 -1.206 -2.617 11.033 1.00 0.00 C ATOM 221 OE1 GLU B 14 -0.089 -3.113 10.780 1.00 0.00 O ATOM 222 OE2 GLU B 14 -1.365 -1.821 11.970 1.00 0.00 O ATOM 0 H GLU B 14 -4.491 -1.259 9.125 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.779 -0.498 9.391 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -3.140 -2.946 8.229 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -1.398 -2.802 8.354 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -3.306 -2.675 10.699 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -2.452 -4.115 10.181 1.00 0.00 H new ATOM 229 N LEU B 15 -3.091 -0.612 6.414 1.00 0.00 N ATOM 230 CA LEU B 15 -2.923 -0.306 5.026 1.00 0.00 C ATOM 231 C LEU B 15 -2.576 1.164 4.890 1.00 0.00 C ATOM 232 O LEU B 15 -1.658 1.524 4.175 1.00 0.00 O ATOM 233 CB LEU B 15 -4.231 -0.581 4.309 1.00 0.00 C ATOM 234 CG LEU B 15 -4.140 -0.924 2.848 1.00 0.00 C ATOM 235 CD1 LEU B 15 -3.456 -2.258 2.705 1.00 0.00 C ATOM 236 CD2 LEU B 15 -5.515 -0.980 2.243 1.00 0.00 C ATOM 0 H LEU B 15 -4.046 -0.857 6.673 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.128 -0.914 4.595 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -4.734 -1.402 4.821 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.868 0.297 4.413 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.566 -0.159 2.326 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.384 -2.518 1.649 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.456 -2.202 3.134 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.033 -3.021 3.228 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -5.437 -1.229 1.185 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -6.106 -1.741 2.752 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -6.000 -0.010 2.353 1.00 0.00 H new ATOM 248 N VAL B 16 -3.259 1.990 5.673 1.00 0.00 N ATOM 249 CA VAL B 16 -3.015 3.432 5.690 1.00 0.00 C ATOM 250 C VAL B 16 -1.633 3.707 6.285 1.00 0.00 C ATOM 251 O VAL B 16 -0.912 4.572 5.813 1.00 0.00 O ATOM 252 CB VAL B 16 -4.101 4.183 6.512 1.00 0.00 C ATOM 253 CG1 VAL B 16 -3.874 5.682 6.484 1.00 0.00 C ATOM 254 CG2 VAL B 16 -5.495 3.855 6.002 1.00 0.00 C ATOM 0 H VAL B 16 -3.994 1.685 6.311 1.00 0.00 H new ATOM 0 HA VAL B 16 -3.059 3.798 4.664 1.00 0.00 H new ATOM 0 HB VAL B 16 -4.020 3.844 7.545 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -4.649 6.178 7.067 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -2.897 5.910 6.910 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -3.912 6.037 5.454 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -6.235 4.393 6.594 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.580 4.153 4.957 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.671 2.783 6.089 1.00 0.00 H new ATOM 264 N ARG B 17 -1.272 2.934 7.303 1.00 0.00 N ATOM 265 CA ARG B 17 0.045 3.023 7.940 1.00 0.00 C ATOM 266 C ARG B 17 1.151 2.798 6.918 1.00 0.00 C ATOM 267 O ARG B 17 2.163 3.504 6.905 1.00 0.00 O ATOM 268 CB ARG B 17 0.178 1.993 9.068 1.00 0.00 C ATOM 269 CG ARG B 17 -0.715 2.221 10.267 1.00 0.00 C ATOM 270 CD ARG B 17 -0.440 1.185 11.343 1.00 0.00 C ATOM 271 NE ARG B 17 0.954 1.233 11.795 1.00 0.00 N ATOM 272 CZ ARG B 17 1.591 0.286 12.497 1.00 0.00 C ATOM 273 NH1 ARG B 17 0.997 -0.866 12.805 1.00 0.00 N ATOM 274 NH2 ARG B 17 2.844 0.485 12.852 1.00 0.00 N ATOM 0 H ARG B 17 -1.881 2.226 7.713 1.00 0.00 H new ATOM 0 HA ARG B 17 0.142 4.024 8.361 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -0.035 1.005 8.661 1.00 0.00 H new ATOM 0 HB3 ARG B 17 1.214 1.982 9.406 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -0.548 3.221 10.667 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -1.761 2.169 9.964 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -1.104 1.355 12.191 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -0.664 0.191 10.957 1.00 0.00 H new ATOM 0 HE ARG B 17 1.490 2.066 11.552 1.00 0.00 H new ATOM 0 HH11 ARG B 17 0.038 -1.041 12.505 1.00 0.00 H new ATOM 0 HH12 ARG B 17 1.501 -1.573 13.340 1.00 0.00 H new ATOM 0 HH21 ARG B 17 3.316 1.351 12.592 1.00 0.00 H new ATOM 0 HH22 ARG B 17 3.342 -0.227 13.387 1.00 0.00 H new ATOM 288 N ALA B 18 0.936 1.820 6.059 1.00 0.00 N ATOM 289 CA ALA B 18 1.886 1.483 5.013 1.00 0.00 C ATOM 290 C ALA B 18 1.902 2.568 3.955 1.00 0.00 C ATOM 291 O ALA B 18 2.959 2.953 3.470 1.00 0.00 O ATOM 292 CB ALA B 18 1.547 0.136 4.397 1.00 0.00 C ATOM 0 H ALA B 18 0.099 1.237 6.065 1.00 0.00 H new ATOM 0 HA ALA B 18 2.881 1.413 5.453 1.00 0.00 H new ATOM 0 HB1 ALA B 18 2.270 -0.099 3.616 1.00 0.00 H new ATOM 0 HB2 ALA B 18 1.581 -0.635 5.167 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.547 0.174 3.966 1.00 0.00 H new ATOM 298 N GLN B 19 0.719 3.059 3.619 1.00 0.00 N ATOM 299 CA GLN B 19 0.549 4.150 2.668 1.00 0.00 C ATOM 300 C GLN B 19 1.331 5.381 3.111 1.00 0.00 C ATOM 301 O GLN B 19 2.149 5.914 2.376 1.00 0.00 O ATOM 302 CB GLN B 19 -0.901 4.560 2.604 1.00 0.00 C ATOM 303 CG GLN B 19 -1.822 3.593 1.952 1.00 0.00 C ATOM 304 CD GLN B 19 -3.093 4.253 1.572 1.00 0.00 C ATOM 305 OE1 GLN B 19 -4.037 4.330 2.358 1.00 0.00 O ATOM 306 NE2 GLN B 19 -3.140 4.721 0.355 1.00 0.00 N ATOM 0 H GLN B 19 -0.159 2.709 4.002 1.00 0.00 H new ATOM 0 HA GLN B 19 0.905 3.795 1.701 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -1.253 4.739 3.620 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -0.967 5.509 2.072 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.347 3.171 1.066 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -2.026 2.764 2.630 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -2.329 4.632 -0.257 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -3.988 5.176 0.016 1.00 0.00 H new ATOM 315 N ILE B 20 1.043 5.829 4.325 1.00 0.00 N ATOM 316 CA ILE B 20 1.696 6.992 4.928 1.00 0.00 C ATOM 317 C ILE B 20 3.215 6.822 4.954 1.00 0.00 C ATOM 318 O ILE B 20 3.955 7.777 4.733 1.00 0.00 O ATOM 319 CB ILE B 20 1.136 7.298 6.357 1.00 0.00 C ATOM 320 CG1 ILE B 20 -0.352 7.672 6.259 1.00 0.00 C ATOM 321 CG2 ILE B 20 1.925 8.423 7.042 1.00 0.00 C ATOM 322 CD1 ILE B 20 -1.024 7.924 7.592 1.00 0.00 C ATOM 0 H ILE B 20 0.344 5.395 4.928 1.00 0.00 H new ATOM 0 HA ILE B 20 1.466 7.853 4.300 1.00 0.00 H new ATOM 0 HB ILE B 20 1.246 6.401 6.967 1.00 0.00 H new ATOM 0 HG12 ILE B 20 -0.449 8.566 5.642 1.00 0.00 H new ATOM 0 HG13 ILE B 20 -0.882 6.870 5.745 1.00 0.00 H new ATOM 0 HG21 ILE B 20 1.509 8.609 8.032 1.00 0.00 H new ATOM 0 HG22 ILE B 20 2.970 8.129 7.137 1.00 0.00 H new ATOM 0 HG23 ILE B 20 1.857 9.332 6.444 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -2.071 8.181 7.429 1.00 0.00 H new ATOM 0 HD12 ILE B 20 -0.963 7.025 8.206 1.00 0.00 H new ATOM 0 HD13 ILE B 20 -0.523 8.747 8.102 1.00 0.00 H new ATOM 334 N ALA B 21 3.672 5.598 5.153 1.00 0.00 N ATOM 335 CA ALA B 21 5.097 5.308 5.136 1.00 0.00 C ATOM 336 C ALA B 21 5.680 5.556 3.732 1.00 0.00 C ATOM 337 O ALA B 21 6.822 6.007 3.586 1.00 0.00 O ATOM 338 CB ALA B 21 5.355 3.887 5.594 1.00 0.00 C ATOM 0 H ALA B 21 3.078 4.788 5.328 1.00 0.00 H new ATOM 0 HA ALA B 21 5.599 5.980 5.832 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.426 3.687 5.575 1.00 0.00 H new ATOM 0 HB2 ALA B 21 4.980 3.758 6.609 1.00 0.00 H new ATOM 0 HB3 ALA B 21 4.845 3.192 4.928 1.00 0.00 H new ATOM 344 N ILE B 22 4.872 5.303 2.714 1.00 0.00 N ATOM 345 CA ILE B 22 5.264 5.549 1.332 1.00 0.00 C ATOM 346 C ILE B 22 5.182 7.052 1.051 1.00 0.00 C ATOM 347 O ILE B 22 6.033 7.618 0.368 1.00 0.00 O ATOM 348 CB ILE B 22 4.341 4.814 0.324 1.00 0.00 C ATOM 349 CG1 ILE B 22 4.243 3.328 0.664 1.00 0.00 C ATOM 350 CG2 ILE B 22 4.875 4.991 -1.099 1.00 0.00 C ATOM 351 CD1 ILE B 22 3.261 2.568 -0.193 1.00 0.00 C ATOM 0 H ILE B 22 3.931 4.924 2.820 1.00 0.00 H new ATOM 0 HA ILE B 22 6.279 5.174 1.205 1.00 0.00 H new ATOM 0 HB ILE B 22 3.344 5.249 0.390 1.00 0.00 H new ATOM 0 HG12 ILE B 22 5.229 2.875 0.558 1.00 0.00 H new ATOM 0 HG13 ILE B 22 3.955 3.223 1.710 1.00 0.00 H new ATOM 0 HG21 ILE B 22 4.221 4.472 -1.800 1.00 0.00 H new ATOM 0 HG22 ILE B 22 4.904 6.052 -1.347 1.00 0.00 H new ATOM 0 HG23 ILE B 22 5.880 4.575 -1.165 1.00 0.00 H new ATOM 0 HD11 ILE B 22 3.249 1.521 0.109 1.00 0.00 H new ATOM 0 HD12 ILE B 22 2.265 2.993 -0.069 1.00 0.00 H new ATOM 0 HD13 ILE B 22 3.559 2.640 -1.239 1.00 0.00 H new ATOM 525 N ALA A 5 -11.484 0.091 -3.140 1.00 0.00 N ATOM 526 CA ALA A 5 -11.093 -1.031 -3.971 1.00 0.00 C ATOM 527 C ALA A 5 -9.709 -1.535 -3.586 1.00 0.00 C ATOM 528 O ALA A 5 -9.488 -2.752 -3.504 1.00 0.00 O ATOM 529 CB ALA A 5 -11.134 -0.636 -5.437 1.00 0.00 C ATOM 0 HA ALA A 5 -11.801 -1.844 -3.810 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.838 -1.486 -6.051 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -12.146 -0.330 -5.703 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.447 0.193 -5.610 1.00 0.00 H new ATOM 535 N LEU A 6 -8.787 -0.600 -3.334 1.00 0.00 N ATOM 536 CA LEU A 6 -7.432 -0.935 -2.897 1.00 0.00 C ATOM 537 C LEU A 6 -7.497 -1.679 -1.567 1.00 0.00 C ATOM 538 O LEU A 6 -6.877 -2.732 -1.401 1.00 0.00 O ATOM 539 CB LEU A 6 -6.565 0.340 -2.742 1.00 0.00 C ATOM 540 CG LEU A 6 -5.091 0.112 -2.345 1.00 0.00 C ATOM 541 CD1 LEU A 6 -4.353 -0.626 -3.438 1.00 0.00 C ATOM 542 CD2 LEU A 6 -4.385 1.425 -2.020 1.00 0.00 C ATOM 0 H LEU A 6 -8.959 0.401 -3.427 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.971 -1.569 -3.654 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.586 0.887 -3.685 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.028 0.981 -1.992 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.086 -0.499 -1.443 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.316 -0.777 -3.139 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.826 -1.593 -3.607 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.384 -0.041 -4.357 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.350 1.223 -1.745 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.408 2.076 -2.894 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.892 1.915 -1.189 1.00 0.00 H new ATOM 554 N ALA A 7 -8.305 -1.149 -0.653 1.00 0.00 N ATOM 555 CA ALA A 7 -8.486 -1.727 0.669 1.00 0.00 C ATOM 556 C ALA A 7 -8.968 -3.165 0.588 1.00 0.00 C ATOM 557 O ALA A 7 -8.445 -4.044 1.289 1.00 0.00 O ATOM 558 CB ALA A 7 -9.439 -0.888 1.497 1.00 0.00 C ATOM 0 H ALA A 7 -8.853 -0.304 -0.812 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.514 -1.732 1.162 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.559 -1.339 2.482 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.036 0.119 1.606 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.408 -0.840 0.999 1.00 0.00 H new ATOM 564 N ASN A 8 -9.952 -3.409 -0.269 1.00 0.00 N ATOM 565 CA ASN A 8 -10.457 -4.764 -0.480 1.00 0.00 C ATOM 566 C ASN A 8 -9.379 -5.631 -1.078 1.00 0.00 C ATOM 567 O ASN A 8 -9.090 -6.703 -0.579 1.00 0.00 O ATOM 568 CB ASN A 8 -11.680 -4.815 -1.424 1.00 0.00 C ATOM 569 CG ASN A 8 -12.940 -4.188 -0.874 1.00 0.00 C ATOM 570 OD1 ASN A 8 -13.197 -3.013 -1.073 1.00 0.00 O ATOM 571 ND2 ASN A 8 -13.747 -4.961 -0.202 1.00 0.00 N ATOM 0 H ASN A 8 -10.415 -2.692 -0.827 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.764 -5.127 0.501 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -11.421 -4.314 -2.357 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -11.888 -5.857 -1.668 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -14.619 -4.586 0.172 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -13.507 -5.941 -0.051 1.00 0.00 H new ATOM 578 N LYS A 9 -8.755 -5.126 -2.114 1.00 0.00 N ATOM 579 CA LYS A 9 -7.780 -5.868 -2.894 1.00 0.00 C ATOM 580 C LYS A 9 -6.607 -6.330 -2.038 1.00 0.00 C ATOM 581 O LYS A 9 -6.297 -7.524 -2.006 1.00 0.00 O ATOM 582 CB LYS A 9 -7.304 -5.013 -4.067 1.00 0.00 C ATOM 583 CG LYS A 9 -6.535 -5.743 -5.149 1.00 0.00 C ATOM 584 CD LYS A 9 -7.405 -6.755 -5.868 1.00 0.00 C ATOM 585 CE LYS A 9 -6.690 -7.352 -7.069 1.00 0.00 C ATOM 586 NZ LYS A 9 -6.368 -6.335 -8.091 1.00 0.00 N ATOM 0 H LYS A 9 -8.909 -4.175 -2.448 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.260 -6.767 -3.281 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.174 -4.540 -4.523 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.674 -4.214 -3.677 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.145 -5.022 -5.868 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.677 -6.249 -4.707 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.685 -7.551 -5.178 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.328 -6.276 -6.194 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.771 -7.836 -6.739 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.315 -8.126 -7.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.185 -6.803 -9.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.169 -5.680 -8.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.522 -5.805 -7.799 1.00 0.00 H new ATOM 600 N CYS A 10 -5.994 -5.416 -1.325 1.00 0.00 N ATOM 601 CA CYS A 10 -4.852 -5.743 -0.474 1.00 0.00 C ATOM 602 C CYS A 10 -5.270 -6.662 0.661 1.00 0.00 C ATOM 603 O CYS A 10 -4.487 -7.495 1.112 1.00 0.00 O ATOM 604 CB CYS A 10 -4.248 -4.481 0.122 1.00 0.00 C ATOM 605 SG CYS A 10 -3.831 -3.190 -1.078 1.00 0.00 S ATOM 0 H CYS A 10 -6.261 -4.432 -1.311 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.113 -6.246 -1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.949 -4.069 0.848 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.345 -4.752 0.670 1.00 0.00 H new ATOM 610 N CYS A 11 -6.500 -6.531 1.101 1.00 0.00 N ATOM 611 CA CYS A 11 -6.955 -7.311 2.206 1.00 0.00 C ATOM 612 C CYS A 11 -7.330 -8.730 1.770 1.00 0.00 C ATOM 613 O CYS A 11 -7.190 -9.682 2.551 1.00 0.00 O ATOM 614 CB CYS A 11 -8.132 -6.629 2.887 1.00 0.00 C ATOM 615 SG CYS A 11 -8.401 -7.171 4.597 1.00 0.00 S ATOM 0 H CYS A 11 -7.192 -5.894 0.708 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.136 -7.391 2.921 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.970 -5.551 2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.036 -6.820 2.308 1.00 0.00 H new ATOM 620 N HIS A 12 -7.806 -8.882 0.537 1.00 0.00 N ATOM 621 CA HIS A 12 -8.201 -10.200 0.040 1.00 0.00 C ATOM 622 C HIS A 12 -7.034 -10.959 -0.540 1.00 0.00 C ATOM 623 O HIS A 12 -6.783 -12.109 -0.184 1.00 0.00 O ATOM 624 CB HIS A 12 -9.314 -10.103 -1.012 1.00 0.00 C ATOM 625 CG HIS A 12 -10.686 -9.817 -0.467 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.166 -8.715 0.148 1.00 0.00 N flip ATOM 627 CD2 HIS A 12 -11.758 -10.685 -0.566 1.00 0.00 C flip ATOM 628 CE1 HIS A 12 -12.517 -8.886 0.425 1.00 0.00 C flip ATOM 629 NE2 HIS A 12 -12.823 -10.092 -0.026 1.00 0.00 N flip ATOM 0 H HIS A 12 -7.927 -8.120 -0.130 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.578 -10.746 0.905 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.052 -9.320 -1.723 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.349 -11.040 -1.568 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -10.620 -7.884 0.375 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.736 -11.672 -1.005 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.179 -8.182 0.907 1.00 0.00 H new ATOM 637 N VAL A 13 -6.331 -10.328 -1.430 1.00 0.00 N ATOM 638 CA VAL A 13 -5.230 -10.978 -2.115 1.00 0.00 C ATOM 639 C VAL A 13 -3.899 -10.317 -1.802 1.00 0.00 C ATOM 640 O VAL A 13 -2.903 -10.989 -1.532 1.00 0.00 O ATOM 641 CB VAL A 13 -5.465 -11.054 -3.650 1.00 0.00 C ATOM 642 CG1 VAL A 13 -6.581 -12.036 -3.965 1.00 0.00 C ATOM 643 CG2 VAL A 13 -5.826 -9.695 -4.233 1.00 0.00 C ATOM 0 H VAL A 13 -6.492 -9.360 -1.707 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.189 -11.999 -1.737 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.532 -11.390 -4.102 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.734 -12.079 -5.043 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.309 -13.026 -3.598 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.501 -11.709 -3.480 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.982 -9.790 -5.308 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.740 -9.329 -3.764 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.015 -8.991 -4.045 1.00 0.00 H new ATOM 653 N GLY A 14 -3.897 -9.027 -1.842 1.00 0.00 N ATOM 654 CA GLY A 14 -2.728 -8.260 -1.540 1.00 0.00 C ATOM 655 C GLY A 14 -2.444 -7.300 -2.648 1.00 0.00 C ATOM 656 O GLY A 14 -3.116 -7.335 -3.697 1.00 0.00 O ATOM 0 H GLY A 14 -4.713 -8.467 -2.087 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.871 -7.717 -0.606 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.875 -8.924 -1.396 1.00 0.00 H new ATOM 660 N CYS A 15 -1.491 -6.458 -2.460 1.00 0.00 N ATOM 661 CA CYS A 15 -1.165 -5.468 -3.451 1.00 0.00 C ATOM 662 C CYS A 15 0.278 -5.104 -3.363 1.00 0.00 C ATOM 663 O CYS A 15 0.933 -5.349 -2.330 1.00 0.00 O ATOM 664 CB CYS A 15 -2.016 -4.230 -3.239 1.00 0.00 C ATOM 665 SG CYS A 15 -1.911 -3.560 -1.552 1.00 0.00 S ATOM 0 H CYS A 15 -0.911 -6.427 -1.622 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.366 -5.882 -4.439 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.708 -3.461 -3.947 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.055 -4.470 -3.462 1.00 0.00 H new ATOM 670 N THR A 16 0.787 -4.532 -4.410 1.00 0.00 N ATOM 671 CA THR A 16 2.121 -4.113 -4.428 1.00 0.00 C ATOM 672 C THR A 16 2.237 -2.783 -3.742 1.00 0.00 C ATOM 673 O THR A 16 1.268 -2.034 -3.622 1.00 0.00 O ATOM 674 CB THR A 16 2.695 -4.035 -5.858 1.00 0.00 C ATOM 675 OG1 THR A 16 1.822 -3.266 -6.698 1.00 0.00 O ATOM 676 CG2 THR A 16 2.900 -5.424 -6.441 1.00 0.00 C ATOM 0 H THR A 16 0.272 -4.350 -5.271 1.00 0.00 H new ATOM 0 HA THR A 16 2.711 -4.858 -3.894 1.00 0.00 H new ATOM 0 HB THR A 16 3.666 -3.543 -5.810 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.195 -3.220 -7.603 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.305 -5.339 -7.449 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.597 -5.982 -5.816 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.945 -5.948 -6.477 1.00 0.00 H new ATOM 684 N LYS A 17 3.393 -2.490 -3.301 1.00 0.00 N ATOM 685 CA LYS A 17 3.659 -1.250 -2.626 1.00 0.00 C ATOM 686 C LYS A 17 3.470 -0.095 -3.632 1.00 0.00 C ATOM 687 O LYS A 17 3.063 0.978 -3.256 1.00 0.00 O ATOM 688 CB LYS A 17 5.060 -1.325 -2.042 1.00 0.00 C ATOM 689 CG LYS A 17 5.261 -0.635 -0.721 1.00 0.00 C ATOM 690 CD LYS A 17 4.402 -1.262 0.370 1.00 0.00 C ATOM 691 CE LYS A 17 4.716 -0.683 1.737 1.00 0.00 C ATOM 692 NZ LYS A 17 6.139 -0.862 2.094 1.00 0.00 N ATOM 0 H LYS A 17 4.205 -3.101 -3.390 1.00 0.00 H new ATOM 0 HA LYS A 17 2.971 -1.066 -1.800 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.328 -2.375 -1.925 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.756 -0.897 -2.763 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.312 -0.691 -0.436 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.013 0.422 -0.819 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.349 -1.101 0.140 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.564 -2.340 0.386 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.469 0.379 1.748 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.089 -1.164 2.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.265 -0.693 3.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.435 -1.832 1.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.719 -0.187 1.556 1.00 0.00 H new ATOM 706 N ARG A 18 3.711 -0.378 -4.935 1.00 0.00 N ATOM 707 CA ARG A 18 3.386 0.567 -6.038 1.00 0.00 C ATOM 708 C ARG A 18 1.897 0.848 -6.095 1.00 0.00 C ATOM 709 O ARG A 18 1.463 1.940 -6.488 1.00 0.00 O ATOM 710 CB ARG A 18 3.788 0.011 -7.410 1.00 0.00 C ATOM 711 CG ARG A 18 5.213 0.265 -7.822 1.00 0.00 C ATOM 712 CD ARG A 18 5.486 -0.288 -9.216 1.00 0.00 C ATOM 713 NE ARG A 18 5.417 -1.764 -9.277 1.00 0.00 N ATOM 714 CZ ARG A 18 5.083 -2.479 -10.366 1.00 0.00 C ATOM 715 NH1 ARG A 18 4.656 -1.870 -11.467 1.00 0.00 N ATOM 716 NH2 ARG A 18 5.180 -3.801 -10.342 1.00 0.00 N ATOM 0 H ARG A 18 4.130 -1.253 -5.251 1.00 0.00 H new ATOM 0 HA ARG A 18 3.948 1.476 -5.824 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.615 -1.065 -7.411 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.128 0.441 -8.164 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.414 1.336 -7.806 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.891 -0.197 -7.104 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.764 0.133 -9.915 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.474 0.038 -9.543 1.00 0.00 H new ATOM 0 HE ARG A 18 5.640 -2.280 -8.426 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.580 -0.853 -11.490 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.405 -2.419 -12.289 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.507 -4.273 -9.499 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.927 -4.346 -11.166 1.00 0.00 H new ATOM 730 N SER A 19 1.127 -0.132 -5.706 1.00 0.00 N ATOM 731 CA SER A 19 -0.297 -0.063 -5.748 1.00 0.00 C ATOM 732 C SER A 19 -0.770 0.928 -4.699 1.00 0.00 C ATOM 733 O SER A 19 -1.634 1.740 -4.967 1.00 0.00 O ATOM 734 CB SER A 19 -0.889 -1.470 -5.552 1.00 0.00 C ATOM 735 OG SER A 19 -2.289 -1.499 -5.693 1.00 0.00 O ATOM 0 H SER A 19 1.486 -1.016 -5.345 1.00 0.00 H new ATOM 0 HA SER A 19 -0.643 0.292 -6.719 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.442 -2.151 -6.276 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.621 -1.837 -4.561 1.00 0.00 H new ATOM 0 HG SER A 19 -2.596 -2.429 -5.720 1.00 0.00 H new ATOM 741 N LEU A 20 -0.159 0.910 -3.520 1.00 0.00 N ATOM 742 CA LEU A 20 -0.509 1.931 -2.528 1.00 0.00 C ATOM 743 C LEU A 20 0.156 3.214 -2.887 1.00 0.00 C ATOM 744 O LEU A 20 -0.433 4.249 -2.750 1.00 0.00 O ATOM 745 CB LEU A 20 -0.198 1.582 -1.048 1.00 0.00 C ATOM 746 CG LEU A 20 -0.645 0.221 -0.502 1.00 0.00 C ATOM 747 CD1 LEU A 20 0.246 -0.894 -0.980 1.00 0.00 C ATOM 748 CD2 LEU A 20 -0.684 0.236 1.003 1.00 0.00 C ATOM 0 H LEU A 20 0.550 0.235 -3.231 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.596 2.004 -2.572 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.881 1.655 -0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.651 2.353 -0.425 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.649 0.037 -0.884 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.105 -1.841 -0.571 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.221 -0.938 -2.069 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.268 -0.711 -0.647 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.004 -0.740 1.368 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.310 0.461 1.390 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.386 0.998 1.341 1.00 0.00 H new ATOM 760 N ALA A 21 1.350 3.115 -3.428 1.00 0.00 N ATOM 761 CA ALA A 21 2.187 4.288 -3.786 1.00 0.00 C ATOM 762 C ALA A 21 1.507 5.235 -4.766 1.00 0.00 C ATOM 763 O ALA A 21 1.741 6.440 -4.733 1.00 0.00 O ATOM 764 CB ALA A 21 3.537 3.860 -4.343 1.00 0.00 C ATOM 0 H ALA A 21 1.790 2.220 -3.642 1.00 0.00 H new ATOM 0 HA ALA A 21 2.336 4.833 -2.854 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.124 4.744 -4.594 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.069 3.272 -3.595 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.387 3.257 -5.239 1.00 0.00 H new ATOM 770 N ARG A 22 0.685 4.693 -5.641 1.00 0.00 N ATOM 771 CA ARG A 22 -0.033 5.510 -6.614 1.00 0.00 C ATOM 772 C ARG A 22 -1.191 6.272 -5.962 1.00 0.00 C ATOM 773 O ARG A 22 -1.679 7.260 -6.497 1.00 0.00 O ATOM 774 CB ARG A 22 -0.475 4.670 -7.821 1.00 0.00 C ATOM 775 CG ARG A 22 -1.381 3.500 -7.492 1.00 0.00 C ATOM 776 CD ARG A 22 -1.509 2.560 -8.677 1.00 0.00 C ATOM 777 NE ARG A 22 -0.190 2.029 -9.078 1.00 0.00 N ATOM 778 CZ ARG A 22 0.060 1.311 -10.187 1.00 0.00 C ATOM 779 NH1 ARG A 22 -0.929 0.945 -10.998 1.00 0.00 N ATOM 780 NH2 ARG A 22 1.307 0.969 -10.478 1.00 0.00 N ATOM 0 H ARG A 22 0.494 3.693 -5.703 1.00 0.00 H new ATOM 0 HA ARG A 22 0.653 6.267 -6.995 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.990 5.321 -8.528 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.414 4.291 -8.325 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.983 2.957 -6.634 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.367 3.868 -7.207 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.174 1.735 -8.421 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.963 3.087 -9.516 1.00 0.00 H new ATOM 0 HE ARG A 22 0.598 2.224 -8.461 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.890 1.209 -10.782 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.726 0.400 -11.836 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.070 1.250 -9.862 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.504 0.424 -11.318 1.00 0.00 H new