USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 245 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 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -2.47! C(o=-2.5!,f=-3.3!) USER MOD Single : A 21 LYS NZ :NH3+ -128:sc= -0.681 (180deg=-2.22!) USER MOD Single : A 26 HIS : no HD1:sc= -0.0922 K(o=-0.092,f=-1.6!) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.15 USER MOD Single : A 41 CYS SG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -120:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.731 5.502 -5.121 1.00 0.00 N ATOM 126 CA LEU A 13 3.269 4.130 -5.003 1.00 0.00 C ATOM 127 C LEU A 13 4.215 3.357 -4.081 1.00 0.00 C ATOM 128 O LEU A 13 3.770 2.554 -3.261 1.00 0.00 O ATOM 129 CB LEU A 13 3.107 3.498 -6.387 1.00 0.00 C ATOM 130 CG LEU A 13 1.776 2.789 -6.649 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.679 2.328 -8.104 1.00 0.00 C ATOM 132 CD2 LEU A 13 1.567 1.636 -5.666 1.00 0.00 C ATOM 0 HA LEU A 13 2.280 4.098 -4.546 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.235 4.278 -7.138 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.914 2.780 -6.533 1.00 0.00 H new ATOM 0 HG LEU A 13 0.969 3.503 -6.483 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.724 1.827 -8.264 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.751 3.192 -8.765 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.493 1.636 -8.321 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.614 1.149 -5.874 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.375 0.913 -5.776 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.562 2.023 -4.647 1.00 0.00 H new ATOM 143 N ALA A 14 5.502 3.624 -4.247 1.00 0.00 N ATOM 144 CA ALA A 14 6.514 2.963 -3.440 1.00 0.00 C ATOM 145 C ALA A 14 6.206 3.190 -1.959 1.00 0.00 C ATOM 146 O ALA A 14 6.242 2.252 -1.164 1.00 0.00 O ATOM 147 CB ALA A 14 7.899 3.480 -3.834 1.00 0.00 C ATOM 0 H ALA A 14 5.867 4.289 -4.929 1.00 0.00 H new ATOM 0 HA ALA A 14 6.505 1.888 -3.618 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.658 2.984 -3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.080 3.269 -4.888 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.947 4.556 -3.666 1.00 0.00 H new ATOM 153 N THR A 15 5.910 4.440 -1.633 1.00 0.00 N ATOM 154 CA THR A 15 5.597 4.800 -0.261 1.00 0.00 C ATOM 155 C THR A 15 4.318 4.097 0.197 1.00 0.00 C ATOM 156 O THR A 15 4.004 4.084 1.386 1.00 0.00 O ATOM 157 CB THR A 15 5.513 6.326 -0.181 1.00 0.00 C ATOM 158 OG1 THR A 15 6.849 6.761 -0.421 1.00 0.00 O ATOM 159 CG2 THR A 15 5.208 6.823 1.234 1.00 0.00 C ATOM 0 H THR A 15 5.880 5.215 -2.295 1.00 0.00 H new ATOM 0 HA THR A 15 6.377 4.466 0.423 1.00 0.00 H new ATOM 0 HB THR A 15 4.743 6.683 -0.865 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.885 7.740 -0.389 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.159 7.912 1.235 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.252 6.417 1.564 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.995 6.495 1.913 1.00 0.00 H new ATOM 167 N LEU A 16 3.615 3.528 -0.771 1.00 0.00 N ATOM 168 CA LEU A 16 2.377 2.824 -0.482 1.00 0.00 C ATOM 169 C LEU A 16 2.679 1.340 -0.259 1.00 0.00 C ATOM 170 O LEU A 16 2.493 0.824 0.841 1.00 0.00 O ATOM 171 CB LEU A 16 1.345 3.082 -1.581 1.00 0.00 C ATOM 172 CG LEU A 16 1.012 4.550 -1.858 1.00 0.00 C ATOM 173 CD1 LEU A 16 -0.009 4.678 -2.990 1.00 0.00 C ATOM 174 CD2 LEU A 16 0.547 5.256 -0.584 1.00 0.00 C ATOM 0 H LEU A 16 3.879 3.540 -1.756 1.00 0.00 H new ATOM 0 HA LEU A 16 1.931 3.201 0.438 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.707 2.632 -2.505 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.423 2.565 -1.315 1.00 0.00 H new ATOM 0 HG LEU A 16 1.922 5.050 -2.189 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.227 5.731 -3.166 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.398 4.235 -3.899 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.926 4.159 -2.713 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.317 6.298 -0.809 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.345 4.762 -0.199 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.337 5.213 0.165 1.00 0.00 H new ATOM 185 N ALA A 17 3.140 0.697 -1.322 1.00 0.00 N ATOM 186 CA ALA A 17 3.470 -0.717 -1.256 1.00 0.00 C ATOM 187 C ALA A 17 4.335 -0.977 -0.021 1.00 0.00 C ATOM 188 O ALA A 17 4.206 -2.016 0.624 1.00 0.00 O ATOM 189 CB ALA A 17 4.162 -1.141 -2.553 1.00 0.00 C ATOM 0 H ALA A 17 3.293 1.129 -2.233 1.00 0.00 H new ATOM 0 HA ALA A 17 2.566 -1.318 -1.158 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.410 -2.201 -2.504 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.495 -0.963 -3.396 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.075 -0.561 -2.684 1.00 0.00 H new ATOM 195 N GLN A 18 5.198 -0.015 0.271 1.00 0.00 N ATOM 196 CA GLN A 18 6.084 -0.127 1.417 1.00 0.00 C ATOM 197 C GLN A 18 5.271 -0.194 2.712 1.00 0.00 C ATOM 198 O GLN A 18 5.622 -0.931 3.632 1.00 0.00 O ATOM 199 CB GLN A 18 7.081 1.033 1.455 1.00 0.00 C ATOM 200 CG GLN A 18 6.468 2.261 2.130 1.00 0.00 C ATOM 201 CD GLN A 18 7.490 3.395 2.237 1.00 0.00 C ATOM 202 OE1 GLN A 18 8.238 3.680 1.316 1.00 0.00 O ATOM 203 NE2 GLN A 18 7.479 4.024 3.408 1.00 0.00 N ATOM 0 H GLN A 18 5.302 0.846 -0.266 1.00 0.00 H new ATOM 0 HA GLN A 18 6.655 -1.050 1.321 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.979 0.728 1.993 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.388 1.287 0.440 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.602 2.599 1.561 1.00 0.00 H new ATOM 0 HG3 GLN A 18 6.111 1.994 3.124 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.826 3.734 4.136 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.123 4.796 3.578 1.00 0.00 H new ATOM 210 N ARG A 19 4.201 0.587 2.742 1.00 0.00 N ATOM 211 CA ARG A 19 3.336 0.625 3.909 1.00 0.00 C ATOM 212 C ARG A 19 2.410 -0.594 3.924 1.00 0.00 C ATOM 213 O ARG A 19 2.545 -1.469 4.778 1.00 0.00 O ATOM 214 CB ARG A 19 2.490 1.899 3.925 1.00 0.00 C ATOM 215 CG ARG A 19 3.351 3.125 4.237 1.00 0.00 C ATOM 216 CD ARG A 19 3.632 3.231 5.737 1.00 0.00 C ATOM 217 NE ARG A 19 3.158 4.536 6.250 1.00 0.00 N ATOM 218 CZ ARG A 19 1.901 4.777 6.645 1.00 0.00 C ATOM 219 NH1 ARG A 19 0.983 3.802 6.590 1.00 0.00 N ATOM 220 NH2 ARG A 19 1.561 5.992 7.097 1.00 0.00 N ATOM 0 H ARG A 19 3.914 1.198 1.977 1.00 0.00 H new ATOM 0 HA ARG A 19 3.972 0.613 4.794 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.003 2.029 2.958 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.700 1.806 4.670 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.292 3.061 3.691 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.844 4.027 3.894 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.133 2.420 6.267 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.701 3.124 5.924 1.00 0.00 H new ATOM 0 HE ARG A 19 3.831 5.300 6.306 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.242 2.877 6.247 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.026 3.985 6.891 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.260 6.734 7.140 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.604 6.175 7.398 1.00 0.00 H new ATOM 231 N VAL A 20 1.492 -0.610 2.969 1.00 0.00 N ATOM 232 CA VAL A 20 0.545 -1.707 2.863 1.00 0.00 C ATOM 233 C VAL A 20 1.266 -3.028 3.138 1.00 0.00 C ATOM 234 O VAL A 20 0.722 -3.909 3.802 1.00 0.00 O ATOM 235 CB VAL A 20 -0.141 -1.675 1.495 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.419 -0.834 1.542 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.814 -1.161 0.415 1.00 0.00 C ATOM 0 H VAL A 20 1.384 0.118 2.263 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.242 -1.605 3.610 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.421 -2.696 1.237 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.887 -0.828 0.558 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.109 -1.262 2.269 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.172 0.187 1.833 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.302 -1.148 -0.547 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.139 -0.151 0.667 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.682 -1.817 0.355 1.00 0.00 H new ATOM 247 N LYS A 21 2.480 -3.123 2.615 1.00 0.00 N ATOM 248 CA LYS A 21 3.282 -4.321 2.796 1.00 0.00 C ATOM 249 C LYS A 21 3.678 -4.445 4.269 1.00 0.00 C ATOM 250 O LYS A 21 3.517 -5.505 4.871 1.00 0.00 O ATOM 251 CB LYS A 21 4.473 -4.319 1.836 1.00 0.00 C ATOM 252 CG LYS A 21 5.284 -5.609 1.967 1.00 0.00 C ATOM 253 CD LYS A 21 4.670 -6.730 1.125 1.00 0.00 C ATOM 254 CE LYS A 21 5.567 -7.970 1.125 1.00 0.00 C ATOM 255 NZ LYS A 21 5.223 -8.859 -0.008 1.00 0.00 N ATOM 0 H LYS A 21 2.928 -2.389 2.066 1.00 0.00 H new ATOM 0 HA LYS A 21 2.703 -5.210 2.545 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.118 -4.211 0.811 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.112 -3.461 2.045 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.311 -5.431 1.649 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.323 -5.914 3.013 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.687 -6.988 1.518 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.523 -6.383 0.102 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.612 -7.670 1.055 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.453 -8.509 2.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.061 -9.824 0.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.360 -8.511 -0.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.006 -8.868 -0.693 1.00 0.00 H new ATOM 265 N GLU A 22 4.189 -3.347 4.806 1.00 0.00 N ATOM 266 CA GLU A 22 4.611 -3.321 6.196 1.00 0.00 C ATOM 267 C GLU A 22 3.471 -3.784 7.105 1.00 0.00 C ATOM 268 O GLU A 22 3.682 -4.596 8.005 1.00 0.00 O ATOM 269 CB GLU A 22 5.096 -1.925 6.595 1.00 0.00 C ATOM 270 CG GLU A 22 6.624 -1.845 6.558 1.00 0.00 C ATOM 271 CD GLU A 22 7.204 -1.784 7.972 1.00 0.00 C ATOM 272 OE1 GLU A 22 7.338 -0.650 8.482 1.00 0.00 O ATOM 273 OE2 GLU A 22 7.502 -2.871 8.511 1.00 0.00 O ATOM 0 H GLU A 22 4.320 -2.469 4.304 1.00 0.00 H new ATOM 0 HA GLU A 22 5.448 -4.009 6.315 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.673 -1.182 5.919 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.740 -1.685 7.597 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.025 -2.713 6.034 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.932 -0.963 5.996 1.00 0.00 H new ATOM 278 N VAL A 23 2.289 -3.250 6.838 1.00 0.00 N ATOM 279 CA VAL A 23 1.115 -3.600 7.621 1.00 0.00 C ATOM 280 C VAL A 23 0.701 -5.036 7.297 1.00 0.00 C ATOM 281 O VAL A 23 0.273 -5.777 8.181 1.00 0.00 O ATOM 282 CB VAL A 23 -0.001 -2.585 7.371 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.290 -3.000 8.084 1.00 0.00 C ATOM 284 CG2 VAL A 23 0.430 -1.179 7.795 1.00 0.00 C ATOM 0 H VAL A 23 2.118 -2.577 6.090 1.00 0.00 H new ATOM 0 HA VAL A 23 1.340 -3.560 8.687 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.201 -2.566 6.300 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.067 -2.261 7.890 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.613 -3.973 7.714 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.108 -3.062 9.157 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.382 -0.477 7.606 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.671 -1.177 8.858 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.308 -0.880 7.223 1.00 0.00 H new ATOM 294 N LEU A 24 0.842 -5.387 6.027 1.00 0.00 N ATOM 295 CA LEU A 24 0.487 -6.721 5.575 1.00 0.00 C ATOM 296 C LEU A 24 1.596 -7.259 4.669 1.00 0.00 C ATOM 297 O LEU A 24 1.567 -7.055 3.456 1.00 0.00 O ATOM 298 CB LEU A 24 -0.894 -6.716 4.918 1.00 0.00 C ATOM 299 CG LEU A 24 -2.069 -6.352 5.830 1.00 0.00 C ATOM 300 CD1 LEU A 24 -3.205 -5.710 5.031 1.00 0.00 C ATOM 301 CD2 LEU A 24 -2.544 -7.572 6.624 1.00 0.00 C ATOM 0 H LEU A 24 1.197 -4.770 5.297 1.00 0.00 H new ATOM 0 HA LEU A 24 0.408 -7.401 6.423 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.876 -6.014 4.084 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.078 -7.705 4.498 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.725 -5.611 6.552 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.027 -5.461 5.702 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.843 -4.802 4.549 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.556 -6.409 4.272 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.379 -7.287 7.264 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.865 -8.352 5.934 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.726 -7.946 7.240 1.00 0.00 H new ATOM 312 N PRO A 25 2.574 -7.956 5.309 1.00 0.00 N ATOM 313 CA PRO A 25 3.691 -8.526 4.574 1.00 0.00 C ATOM 314 C PRO A 25 3.259 -9.774 3.801 1.00 0.00 C ATOM 315 O PRO A 25 3.799 -10.066 2.735 1.00 0.00 O ATOM 316 CB PRO A 25 4.748 -8.815 5.627 1.00 0.00 C ATOM 317 CG PRO A 25 4.016 -8.831 6.960 1.00 0.00 C ATOM 318 CD PRO A 25 2.642 -8.218 6.744 1.00 0.00 C ATOM 0 HA PRO A 25 4.081 -7.852 3.812 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.236 -9.771 5.438 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.527 -8.052 5.618 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.925 -9.851 7.333 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.573 -8.267 7.708 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.851 -8.898 7.060 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.523 -7.300 7.320 1.00 0.00 H new ATOM 323 N HIS A 26 2.291 -10.477 4.370 1.00 0.00 N ATOM 324 CA HIS A 26 1.781 -11.687 3.748 1.00 0.00 C ATOM 325 C HIS A 26 1.506 -11.425 2.265 1.00 0.00 C ATOM 326 O HIS A 26 2.184 -11.973 1.399 1.00 0.00 O ATOM 327 CB HIS A 26 0.551 -12.205 4.496 1.00 0.00 C ATOM 328 CG HIS A 26 0.659 -12.105 5.999 1.00 0.00 C ATOM 329 ND1 HIS A 26 0.255 -10.987 6.706 1.00 0.00 N ATOM 330 CD2 HIS A 26 1.129 -12.995 6.920 1.00 0.00 C ATOM 331 CE1 HIS A 26 0.476 -11.204 7.994 1.00 0.00 C ATOM 332 NE2 HIS A 26 1.018 -12.448 8.125 1.00 0.00 N ATOM 0 H HIS A 26 1.846 -10.232 5.255 1.00 0.00 H new ATOM 0 HA HIS A 26 2.531 -12.476 3.809 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.324 -11.645 4.167 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.384 -13.247 4.222 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.524 -13.977 6.706 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.264 -10.516 8.799 1.00 0.00 H new ATOM 0 HE2 HIS A 26 1.293 -12.886 9.004 1.00 0.00 H new ATOM 339 N VAL A 27 0.508 -10.588 2.020 1.00 0.00 N ATOM 340 CA VAL A 27 0.136 -10.247 0.658 1.00 0.00 C ATOM 341 C VAL A 27 1.397 -9.932 -0.149 1.00 0.00 C ATOM 342 O VAL A 27 2.340 -9.337 0.374 1.00 0.00 O ATOM 343 CB VAL A 27 -0.874 -9.098 0.664 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.395 -7.952 1.559 1.00 0.00 C ATOM 345 CG2 VAL A 27 -1.149 -8.603 -0.758 1.00 0.00 C ATOM 0 H VAL A 27 -0.054 -10.136 2.742 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.355 -11.091 0.174 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.810 -9.477 1.075 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.131 -7.148 1.546 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.272 -8.314 2.580 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.559 -7.576 1.190 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.870 -7.786 -0.726 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.220 -8.250 -1.206 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.553 -9.420 -1.356 1.00 0.00 H new ATOM 355 N PRO A 28 1.376 -10.354 -1.441 1.00 0.00 N ATOM 356 CA PRO A 28 2.505 -10.123 -2.324 1.00 0.00 C ATOM 357 C PRO A 28 2.564 -8.659 -2.766 1.00 0.00 C ATOM 358 O PRO A 28 1.559 -7.952 -2.719 1.00 0.00 O ATOM 359 CB PRO A 28 2.304 -11.085 -3.482 1.00 0.00 C ATOM 360 CG PRO A 28 0.840 -11.487 -3.440 1.00 0.00 C ATOM 361 CD PRO A 28 0.277 -11.061 -2.093 1.00 0.00 C ATOM 0 HA PRO A 28 3.463 -10.303 -1.837 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.552 -10.610 -4.431 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.951 -11.956 -3.383 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.290 -11.010 -4.251 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.736 -12.564 -3.574 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.593 -10.416 -2.213 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.043 -11.922 -1.507 1.00 0.00 H new ATOM 366 N LEU A 29 3.752 -8.249 -3.187 1.00 0.00 N ATOM 367 CA LEU A 29 3.955 -6.883 -3.638 1.00 0.00 C ATOM 368 C LEU A 29 3.311 -6.703 -5.015 1.00 0.00 C ATOM 369 O LEU A 29 2.698 -5.672 -5.288 1.00 0.00 O ATOM 370 CB LEU A 29 5.441 -6.521 -3.603 1.00 0.00 C ATOM 371 CG LEU A 29 6.035 -6.259 -2.218 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.550 -6.478 -2.221 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.659 -4.865 -1.715 1.00 0.00 C ATOM 0 H LEU A 29 4.583 -8.839 -3.225 1.00 0.00 H new ATOM 0 HA LEU A 29 3.464 -6.183 -2.962 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.003 -7.330 -4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.593 -5.632 -4.216 1.00 0.00 H new ATOM 0 HG LEU A 29 5.607 -6.979 -1.521 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.947 -6.285 -1.225 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.768 -7.507 -2.506 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.015 -5.798 -2.935 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.094 -4.705 -0.729 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.040 -4.114 -2.406 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.574 -4.782 -1.651 1.00 0.00 H new ATOM 384 N GLY A 30 3.473 -7.723 -5.845 1.00 0.00 N ATOM 385 CA GLY A 30 2.914 -7.691 -7.186 1.00 0.00 C ATOM 386 C GLY A 30 1.445 -7.264 -7.159 1.00 0.00 C ATOM 387 O GLY A 30 1.060 -6.306 -7.828 1.00 0.00 O ATOM 0 H GLY A 30 3.983 -8.576 -5.615 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.486 -7.000 -7.805 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.001 -8.676 -7.644 1.00 0.00 H new ATOM 391 N VAL A 31 0.664 -7.996 -6.379 1.00 0.00 N ATOM 392 CA VAL A 31 -0.754 -7.706 -6.256 1.00 0.00 C ATOM 393 C VAL A 31 -0.935 -6.342 -5.585 1.00 0.00 C ATOM 394 O VAL A 31 -1.682 -5.499 -6.078 1.00 0.00 O ATOM 395 CB VAL A 31 -1.457 -8.839 -5.505 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.316 -8.664 -3.991 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.929 -8.934 -5.910 1.00 0.00 C ATOM 0 H VAL A 31 0.987 -8.790 -5.826 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.219 -7.649 -7.240 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.972 -9.775 -5.781 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.824 -9.482 -3.481 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.260 -8.669 -3.721 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.763 -7.716 -3.691 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.405 -9.747 -5.362 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.432 -7.995 -5.677 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.000 -9.127 -6.980 1.00 0.00 H new ATOM 407 N ILE A 32 -0.237 -6.169 -4.472 1.00 0.00 N ATOM 408 CA ILE A 32 -0.311 -4.922 -3.729 1.00 0.00 C ATOM 409 C ILE A 32 -0.241 -3.747 -4.706 1.00 0.00 C ATOM 410 O ILE A 32 -1.026 -2.805 -4.608 1.00 0.00 O ATOM 411 CB ILE A 32 0.762 -4.883 -2.640 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.373 -5.768 -1.454 1.00 0.00 C ATOM 413 CG2 ILE A 32 1.055 -3.444 -2.211 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.586 -6.065 -0.571 1.00 0.00 C ATOM 0 H ILE A 32 0.382 -6.871 -4.067 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.264 -4.845 -3.206 1.00 0.00 H new ATOM 0 HB ILE A 32 1.685 -5.289 -3.055 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.398 -5.273 -0.864 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.054 -6.703 -1.818 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.821 -3.444 -1.436 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.408 -2.873 -3.070 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.145 -2.988 -1.821 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.282 -6.696 0.265 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.346 -6.581 -1.158 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.996 -5.130 -0.189 1.00 0.00 H new ATOM 425 N GLN A 33 0.708 -3.839 -5.625 1.00 0.00 N ATOM 426 CA GLN A 33 0.892 -2.795 -6.619 1.00 0.00 C ATOM 427 C GLN A 33 -0.408 -2.565 -7.394 1.00 0.00 C ATOM 428 O GLN A 33 -0.810 -1.424 -7.613 1.00 0.00 O ATOM 429 CB GLN A 33 2.042 -3.138 -7.568 1.00 0.00 C ATOM 430 CG GLN A 33 3.375 -2.624 -7.020 1.00 0.00 C ATOM 431 CD GLN A 33 4.427 -2.542 -8.128 1.00 0.00 C ATOM 432 OE1 GLN A 33 4.840 -1.475 -8.550 1.00 0.00 O ATOM 433 NE2 GLN A 33 4.837 -3.727 -8.574 1.00 0.00 N ATOM 0 H GLN A 33 1.358 -4.621 -5.703 1.00 0.00 H new ATOM 0 HA GLN A 33 1.153 -1.871 -6.103 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.094 -4.218 -7.707 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.854 -2.699 -8.548 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.234 -1.640 -6.574 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.726 -3.285 -6.228 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.450 -4.583 -8.177 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.538 -3.779 -9.313 1.00 0.00 H new ATOM 440 N ARG A 34 -1.029 -3.669 -7.787 1.00 0.00 N ATOM 441 CA ARG A 34 -2.274 -3.601 -8.533 1.00 0.00 C ATOM 442 C ARG A 34 -3.414 -3.143 -7.620 1.00 0.00 C ATOM 443 O ARG A 34 -4.063 -2.133 -7.891 1.00 0.00 O ATOM 444 CB ARG A 34 -2.628 -4.961 -9.137 1.00 0.00 C ATOM 445 CG ARG A 34 -2.839 -4.851 -10.648 1.00 0.00 C ATOM 446 CD ARG A 34 -3.086 -6.228 -11.268 1.00 0.00 C ATOM 447 NE ARG A 34 -1.998 -6.558 -12.216 1.00 0.00 N ATOM 448 CZ ARG A 34 -1.888 -6.037 -13.445 1.00 0.00 C ATOM 449 NH1 ARG A 34 -2.800 -5.158 -13.884 1.00 0.00 N ATOM 450 NH2 ARG A 34 -0.868 -6.395 -14.237 1.00 0.00 N ATOM 0 H ARG A 34 -0.693 -4.614 -7.603 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.139 -2.882 -9.341 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.831 -5.674 -8.928 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.532 -5.347 -8.667 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.687 -4.198 -10.854 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.964 -4.392 -11.109 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.139 -6.984 -10.485 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.045 -6.236 -11.785 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.287 -7.224 -11.914 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.577 -4.886 -13.282 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.717 -4.761 -14.820 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.175 -7.065 -13.904 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.785 -5.998 -15.173 1.00 0.00 H new ATOM 461 N ASP A 35 -3.624 -3.907 -6.559 1.00 0.00 N ATOM 462 CA ASP A 35 -4.674 -3.593 -5.605 1.00 0.00 C ATOM 463 C ASP A 35 -4.616 -2.103 -5.262 1.00 0.00 C ATOM 464 O ASP A 35 -5.631 -1.502 -4.914 1.00 0.00 O ATOM 465 CB ASP A 35 -4.495 -4.384 -4.308 1.00 0.00 C ATOM 466 CG ASP A 35 -5.533 -5.485 -4.075 1.00 0.00 C ATOM 467 OD1 ASP A 35 -6.172 -5.884 -5.073 1.00 0.00 O ATOM 468 OD2 ASP A 35 -5.663 -5.904 -2.904 1.00 0.00 O ATOM 0 H ASP A 35 -3.084 -4.744 -6.338 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.630 -3.855 -6.058 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.503 -4.835 -4.309 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.529 -3.690 -3.469 1.00 0.00 H new ATOM 472 N LEU A 36 -3.416 -1.550 -5.372 1.00 0.00 N ATOM 473 CA LEU A 36 -3.212 -0.142 -5.077 1.00 0.00 C ATOM 474 C LEU A 36 -3.800 0.703 -6.210 1.00 0.00 C ATOM 475 O LEU A 36 -4.636 1.573 -5.971 1.00 0.00 O ATOM 476 CB LEU A 36 -1.733 0.139 -4.803 1.00 0.00 C ATOM 477 CG LEU A 36 -1.259 -0.100 -3.368 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.263 -0.247 -3.311 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.765 1.000 -2.433 1.00 0.00 C ATOM 0 H LEU A 36 -2.576 -2.052 -5.661 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.740 0.137 -4.165 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.136 -0.483 -5.470 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.526 1.177 -5.065 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.686 -1.040 -3.019 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.574 -0.416 -2.280 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.570 -1.093 -3.926 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.731 0.663 -3.686 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.414 0.806 -1.419 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.387 1.966 -2.769 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.855 1.013 -2.443 1.00 0.00 H new ATOM 490 N ALA A 37 -3.339 0.416 -7.418 1.00 0.00 N ATOM 491 CA ALA A 37 -3.808 1.137 -8.588 1.00 0.00 C ATOM 492 C ALA A 37 -5.338 1.126 -8.611 1.00 0.00 C ATOM 493 O ALA A 37 -5.961 2.048 -9.132 1.00 0.00 O ATOM 494 CB ALA A 37 -3.201 0.517 -9.849 1.00 0.00 C ATOM 0 H ALA A 37 -2.645 -0.306 -7.612 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.487 2.178 -8.550 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.554 1.059 -10.727 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.114 0.578 -9.797 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.503 -0.528 -9.922 1.00 0.00 H new ATOM 500 N LYS A 38 -5.898 0.070 -8.038 1.00 0.00 N ATOM 501 CA LYS A 38 -7.343 -0.074 -7.985 1.00 0.00 C ATOM 502 C LYS A 38 -7.943 1.122 -7.245 1.00 0.00 C ATOM 503 O LYS A 38 -8.946 1.686 -7.679 1.00 0.00 O ATOM 504 CB LYS A 38 -7.725 -1.426 -7.381 1.00 0.00 C ATOM 505 CG LYS A 38 -8.126 -2.421 -8.472 1.00 0.00 C ATOM 506 CD LYS A 38 -6.935 -2.763 -9.368 1.00 0.00 C ATOM 507 CE LYS A 38 -7.129 -2.203 -10.778 1.00 0.00 C ATOM 508 NZ LYS A 38 -5.867 -2.281 -11.547 1.00 0.00 N ATOM 0 H LYS A 38 -5.377 -0.694 -7.607 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.763 -0.071 -8.991 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.885 -1.824 -6.812 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.551 -1.295 -6.682 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -8.514 -3.331 -8.014 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.930 -2.000 -9.075 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.021 -2.357 -8.934 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.811 -3.845 -9.417 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.910 -2.762 -11.293 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -7.463 -1.167 -10.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.018 -1.896 -12.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -5.131 -1.728 -11.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -5.564 -3.273 -11.617 1.00 0.00 H new ATOM 518 N THR A 39 -7.305 1.474 -6.138 1.00 0.00 N ATOM 519 CA THR A 39 -7.765 2.593 -5.333 1.00 0.00 C ATOM 520 C THR A 39 -6.678 3.666 -5.242 1.00 0.00 C ATOM 521 O THR A 39 -6.811 4.739 -5.828 1.00 0.00 O ATOM 522 CB THR A 39 -8.195 2.049 -3.970 1.00 0.00 C ATOM 523 OG1 THR A 39 -7.153 1.145 -3.611 1.00 0.00 O ATOM 524 CG2 THR A 39 -9.441 1.164 -4.059 1.00 0.00 C ATOM 0 H THR A 39 -6.474 1.004 -5.780 1.00 0.00 H new ATOM 0 HA THR A 39 -8.625 3.082 -5.790 1.00 0.00 H new ATOM 0 HB THR A 39 -8.388 2.881 -3.293 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.351 0.748 -2.737 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.703 0.804 -3.064 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.270 1.743 -4.466 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.238 0.314 -4.710 1.00 0.00 H new ATOM 532 N GLY A 40 -5.627 3.339 -4.505 1.00 0.00 N ATOM 533 CA GLY A 40 -4.519 4.262 -4.330 1.00 0.00 C ATOM 534 C GLY A 40 -4.457 4.781 -2.892 1.00 0.00 C ATOM 535 O GLY A 40 -3.746 5.742 -2.605 1.00 0.00 O ATOM 0 H GLY A 40 -5.519 2.447 -4.022 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.583 3.763 -4.581 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.628 5.100 -5.018 1.00 0.00 H new ATOM 539 N CYS A 41 -5.213 4.120 -2.026 1.00 0.00 N ATOM 540 CA CYS A 41 -5.253 4.502 -0.626 1.00 0.00 C ATOM 541 C CYS A 41 -4.954 3.262 0.220 1.00 0.00 C ATOM 542 O CYS A 41 -5.750 2.326 0.260 1.00 0.00 O ATOM 543 CB CYS A 41 -6.594 5.138 -0.250 1.00 0.00 C ATOM 544 SG CYS A 41 -6.427 6.959 -0.188 1.00 0.00 S ATOM 0 H CYS A 41 -5.802 3.323 -2.268 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.497 5.264 -0.434 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.355 4.859 -0.979 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.926 4.762 0.718 1.00 0.00 H new ATOM 0 HG CYS A 41 -7.571 7.489 0.130 1.00 0.00 H new ATOM 549 N VAL A 42 -3.802 3.295 0.874 1.00 0.00 N ATOM 550 CA VAL A 42 -3.387 2.186 1.716 1.00 0.00 C ATOM 551 C VAL A 42 -4.593 1.673 2.507 1.00 0.00 C ATOM 552 O VAL A 42 -4.911 0.486 2.461 1.00 0.00 O ATOM 553 CB VAL A 42 -2.223 2.614 2.610 1.00 0.00 C ATOM 554 CG1 VAL A 42 -0.950 2.827 1.789 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.577 3.871 3.408 1.00 0.00 C ATOM 0 H VAL A 42 -3.143 4.073 0.838 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.023 1.359 1.106 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.033 1.809 3.320 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.138 3.131 2.449 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.681 1.898 1.287 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.123 3.605 1.045 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.732 4.154 4.036 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.807 4.685 2.721 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.445 3.671 4.037 1.00 0.00 H new ATOM 565 N ASP A 43 -5.230 2.595 3.216 1.00 0.00 N ATOM 566 CA ASP A 43 -6.392 2.251 4.017 1.00 0.00 C ATOM 567 C ASP A 43 -7.348 1.398 3.180 1.00 0.00 C ATOM 568 O ASP A 43 -7.728 0.303 3.588 1.00 0.00 O ATOM 569 CB ASP A 43 -7.145 3.506 4.461 1.00 0.00 C ATOM 570 CG ASP A 43 -7.648 3.481 5.907 1.00 0.00 C ATOM 571 OD1 ASP A 43 -8.779 2.985 6.105 1.00 0.00 O ATOM 572 OD2 ASP A 43 -6.891 3.956 6.780 1.00 0.00 O ATOM 0 H ASP A 43 -4.963 3.579 3.252 1.00 0.00 H new ATOM 0 HA ASP A 43 -6.047 1.707 4.896 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.490 4.368 4.335 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.998 3.654 3.798 1.00 0.00 H new ATOM 576 N LEU A 44 -7.711 1.935 2.023 1.00 0.00 N ATOM 577 CA LEU A 44 -8.615 1.237 1.126 1.00 0.00 C ATOM 578 C LEU A 44 -8.065 -0.162 0.841 1.00 0.00 C ATOM 579 O LEU A 44 -8.807 -1.143 0.873 1.00 0.00 O ATOM 580 CB LEU A 44 -8.866 2.068 -0.135 1.00 0.00 C ATOM 581 CG LEU A 44 -9.974 3.117 -0.036 1.00 0.00 C ATOM 582 CD1 LEU A 44 -9.797 3.987 1.209 1.00 0.00 C ATOM 583 CD2 LEU A 44 -10.051 3.954 -1.315 1.00 0.00 C ATOM 0 H LEU A 44 -7.395 2.845 1.687 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.591 1.107 1.594 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -7.938 2.573 -0.404 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.108 1.388 -0.952 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.927 2.599 0.068 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.598 4.724 1.255 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.831 3.359 2.099 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -8.836 4.499 1.162 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -10.847 4.693 -1.219 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.101 4.463 -1.474 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.261 3.303 -2.164 1.00 0.00 H new ATOM 594 N THR A 45 -6.769 -0.210 0.569 1.00 0.00 N ATOM 595 CA THR A 45 -6.111 -1.473 0.279 1.00 0.00 C ATOM 596 C THR A 45 -6.321 -2.459 1.430 1.00 0.00 C ATOM 597 O THR A 45 -6.745 -3.594 1.211 1.00 0.00 O ATOM 598 CB THR A 45 -4.639 -1.183 -0.012 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.675 -0.218 -1.061 1.00 0.00 O ATOM 600 CG2 THR A 45 -3.917 -2.381 -0.635 1.00 0.00 C ATOM 0 H THR A 45 -6.157 0.605 0.543 1.00 0.00 H new ATOM 0 HA THR A 45 -6.542 -1.952 -0.600 1.00 0.00 H new ATOM 0 HB THR A 45 -4.137 -0.896 0.912 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.211 -0.573 -1.848 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.875 -2.121 -0.821 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.963 -3.229 0.048 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.399 -2.647 -1.576 1.00 0.00 H new ATOM 608 N ILE A 46 -6.012 -1.992 2.630 1.00 0.00 N ATOM 609 CA ILE A 46 -6.161 -2.820 3.816 1.00 0.00 C ATOM 610 C ILE A 46 -7.466 -3.612 3.719 1.00 0.00 C ATOM 611 O ILE A 46 -7.502 -4.799 4.043 1.00 0.00 O ATOM 612 CB ILE A 46 -6.052 -1.967 5.082 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.588 -1.701 5.439 1.00 0.00 C ATOM 614 CG2 ILE A 46 -6.818 -2.606 6.241 1.00 0.00 C ATOM 615 CD1 ILE A 46 -4.318 -0.200 5.565 1.00 0.00 C ATOM 0 H ILE A 46 -5.659 -1.052 2.808 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.351 -3.546 3.878 1.00 0.00 H new ATOM 0 HB ILE A 46 -6.516 -1.001 4.884 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.343 -2.198 6.377 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.940 -2.128 4.673 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.724 -1.980 7.128 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -7.870 -2.701 5.973 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -6.406 -3.594 6.449 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -3.270 -0.039 5.819 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.541 0.291 4.618 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.950 0.219 6.348 1.00 0.00 H new