USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=6 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 Set 1.1: A 39 THR OG1 : rot 156:sc= 0.78 USER MOD Set 1.2: A 45 THR OG1 : rot 88:sc= 1.13 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00243 USER MOD Single : A 18 GLN : amide:sc= -0.062 X(o=-0.062,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 152:sc= -0.534 (180deg=-1.46) USER MOD Single : A 26 HIS : no HD1:sc= -1.77 K(o=-1.8,f=-0.78) USER MOD Single : A 33 GLN : amide:sc= -0.33 X(o=-0.33,f=-0.0061) USER MOD Single : A 38 LYS NZ :NH3+ -117:sc= -0.0757 (180deg=-0.166) USER MOD Single : A 41 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 4.228 4.867 -5.813 1.00 0.00 N ATOM 126 CA LEU A 13 3.501 3.695 -5.355 1.00 0.00 C ATOM 127 C LEU A 13 4.371 2.915 -4.367 1.00 0.00 C ATOM 128 O LEU A 13 3.858 2.308 -3.428 1.00 0.00 O ATOM 129 CB LEU A 13 3.023 2.862 -6.545 1.00 0.00 C ATOM 130 CG LEU A 13 1.571 3.082 -6.978 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.293 2.408 -8.323 1.00 0.00 C ATOM 132 CD2 LEU A 13 0.599 2.619 -5.892 1.00 0.00 C ATOM 0 HA LEU A 13 2.598 3.991 -4.821 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.671 3.074 -7.395 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.153 1.808 -6.301 1.00 0.00 H new ATOM 0 HG LEU A 13 1.413 4.152 -7.115 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.255 2.579 -8.608 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.952 2.827 -9.083 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.474 1.337 -8.237 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.425 2.786 -6.225 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.749 1.557 -5.699 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.780 3.183 -4.977 1.00 0.00 H new ATOM 143 N ALA A 14 5.672 2.954 -4.614 1.00 0.00 N ATOM 144 CA ALA A 14 6.617 2.258 -3.759 1.00 0.00 C ATOM 145 C ALA A 14 6.205 2.438 -2.297 1.00 0.00 C ATOM 146 O ALA A 14 5.853 1.469 -1.624 1.00 0.00 O ATOM 147 CB ALA A 14 8.031 2.776 -4.034 1.00 0.00 C ATOM 0 H ALA A 14 6.094 3.457 -5.395 1.00 0.00 H new ATOM 0 HA ALA A 14 6.613 1.189 -3.973 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.741 2.254 -3.392 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.287 2.598 -5.078 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.073 3.845 -3.827 1.00 0.00 H new ATOM 153 N THR A 15 6.260 3.683 -1.848 1.00 0.00 N ATOM 154 CA THR A 15 5.896 4.002 -0.478 1.00 0.00 C ATOM 155 C THR A 15 4.665 3.197 -0.053 1.00 0.00 C ATOM 156 O THR A 15 4.742 2.374 0.857 1.00 0.00 O ATOM 157 CB THR A 15 5.696 5.515 -0.382 1.00 0.00 C ATOM 158 OG1 THR A 15 6.978 6.055 -0.690 1.00 0.00 O ATOM 159 CG2 THR A 15 5.429 5.981 1.051 1.00 0.00 C ATOM 0 H THR A 15 6.551 4.483 -2.409 1.00 0.00 H new ATOM 0 HA THR A 15 6.686 3.720 0.218 1.00 0.00 H new ATOM 0 HB THR A 15 4.864 5.812 -1.021 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.938 7.033 -0.652 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.294 7.063 1.063 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.527 5.499 1.428 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.275 5.714 1.684 1.00 0.00 H new ATOM 167 N LEU A 16 3.559 3.466 -0.732 1.00 0.00 N ATOM 168 CA LEU A 16 2.314 2.777 -0.436 1.00 0.00 C ATOM 169 C LEU A 16 2.592 1.283 -0.258 1.00 0.00 C ATOM 170 O LEU A 16 2.524 0.763 0.855 1.00 0.00 O ATOM 171 CB LEU A 16 1.265 3.084 -1.506 1.00 0.00 C ATOM 172 CG LEU A 16 0.385 4.310 -1.249 1.00 0.00 C ATOM 173 CD1 LEU A 16 0.523 5.331 -2.381 1.00 0.00 C ATOM 174 CD2 LEU A 16 -1.072 3.900 -1.022 1.00 0.00 C ATOM 0 H LEU A 16 3.499 4.151 -1.485 1.00 0.00 H new ATOM 0 HA LEU A 16 1.893 3.137 0.503 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.776 3.221 -2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.618 2.213 -1.613 1.00 0.00 H new ATOM 0 HG LEU A 16 0.730 4.794 -0.335 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.112 6.192 -2.174 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.561 5.655 -2.454 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.219 4.874 -3.322 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.676 4.789 -0.842 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.445 3.380 -1.904 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.133 3.238 -0.158 1.00 0.00 H new ATOM 185 N ALA A 17 2.899 0.634 -1.371 1.00 0.00 N ATOM 186 CA ALA A 17 3.187 -0.790 -1.353 1.00 0.00 C ATOM 187 C ALA A 17 4.017 -1.122 -0.111 1.00 0.00 C ATOM 188 O ALA A 17 3.854 -2.187 0.481 1.00 0.00 O ATOM 189 CB ALA A 17 3.896 -1.185 -2.650 1.00 0.00 C ATOM 0 H ALA A 17 2.955 1.068 -2.292 1.00 0.00 H new ATOM 0 HA ALA A 17 2.264 -1.367 -1.298 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.112 -2.253 -2.636 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.254 -0.956 -3.500 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.828 -0.628 -2.739 1.00 0.00 H new ATOM 195 N GLN A 18 4.888 -0.190 0.247 1.00 0.00 N ATOM 196 CA GLN A 18 5.743 -0.369 1.406 1.00 0.00 C ATOM 197 C GLN A 18 4.896 -0.497 2.675 1.00 0.00 C ATOM 198 O GLN A 18 5.007 -1.484 3.402 1.00 0.00 O ATOM 199 CB GLN A 18 6.747 0.778 1.531 1.00 0.00 C ATOM 200 CG GLN A 18 8.169 0.245 1.720 1.00 0.00 C ATOM 201 CD GLN A 18 9.058 1.285 2.405 1.00 0.00 C ATOM 202 OE1 GLN A 18 9.993 1.816 1.829 1.00 0.00 O ATOM 203 NE2 GLN A 18 8.715 1.545 3.664 1.00 0.00 N ATOM 0 H GLN A 18 5.019 0.693 -0.247 1.00 0.00 H new ATOM 0 HA GLN A 18 6.310 -1.291 1.275 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.705 1.402 0.638 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.477 1.412 2.376 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.143 -0.666 2.317 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.593 -0.020 0.752 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.920 1.064 4.086 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.247 2.225 4.207 1.00 0.00 H new ATOM 210 N ARG A 19 4.071 0.514 2.901 1.00 0.00 N ATOM 211 CA ARG A 19 3.206 0.526 4.069 1.00 0.00 C ATOM 212 C ARG A 19 2.280 -0.692 4.057 1.00 0.00 C ATOM 213 O ARG A 19 2.391 -1.569 4.912 1.00 0.00 O ATOM 214 CB ARG A 19 2.361 1.800 4.114 1.00 0.00 C ATOM 215 CG ARG A 19 3.146 2.957 4.737 1.00 0.00 C ATOM 216 CD ARG A 19 3.475 4.022 3.690 1.00 0.00 C ATOM 217 NE ARG A 19 3.937 5.261 4.355 1.00 0.00 N ATOM 218 CZ ARG A 19 3.117 6.210 4.827 1.00 0.00 C ATOM 219 NH1 ARG A 19 1.790 6.069 4.710 1.00 0.00 N ATOM 220 NH2 ARG A 19 3.624 7.302 5.417 1.00 0.00 N ATOM 0 H ARG A 19 3.983 1.330 2.296 1.00 0.00 H new ATOM 0 HA ARG A 19 3.842 0.494 4.953 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.049 2.069 3.105 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.454 1.619 4.691 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.565 3.403 5.544 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.068 2.579 5.179 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.246 3.653 3.014 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.594 4.232 3.084 1.00 0.00 H new ATOM 0 HE ARG A 19 4.942 5.401 4.461 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.403 5.239 4.261 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.167 6.792 5.070 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.634 7.411 5.507 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.999 8.024 5.776 1.00 0.00 H new ATOM 231 N VAL A 20 1.386 -0.707 3.079 1.00 0.00 N ATOM 232 CA VAL A 20 0.442 -1.802 2.944 1.00 0.00 C ATOM 233 C VAL A 20 1.169 -3.128 3.176 1.00 0.00 C ATOM 234 O VAL A 20 0.654 -4.011 3.860 1.00 0.00 O ATOM 235 CB VAL A 20 -0.252 -1.731 1.582 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.522 -0.879 1.657 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.700 -1.202 0.509 1.00 0.00 C ATOM 0 H VAL A 20 1.296 0.023 2.372 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.342 -1.725 3.697 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.544 -2.743 1.302 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.996 -0.845 0.676 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.212 -1.317 2.378 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.264 0.132 1.970 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.182 -1.162 -0.449 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.036 -0.202 0.782 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.561 -1.865 0.428 1.00 0.00 H new ATOM 247 N LYS A 21 2.355 -3.226 2.594 1.00 0.00 N ATOM 248 CA LYS A 21 3.158 -4.428 2.727 1.00 0.00 C ATOM 249 C LYS A 21 3.663 -4.542 4.168 1.00 0.00 C ATOM 250 O LYS A 21 3.679 -5.631 4.739 1.00 0.00 O ATOM 251 CB LYS A 21 4.275 -4.448 1.682 1.00 0.00 C ATOM 252 CG LYS A 21 5.111 -5.724 1.795 1.00 0.00 C ATOM 253 CD LYS A 21 4.255 -6.965 1.536 1.00 0.00 C ATOM 254 CE LYS A 21 5.130 -8.209 1.370 1.00 0.00 C ATOM 255 NZ LYS A 21 4.758 -9.241 2.363 1.00 0.00 N ATOM 0 H LYS A 21 2.779 -2.491 2.028 1.00 0.00 H new ATOM 0 HA LYS A 21 2.553 -5.312 2.528 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.844 -4.379 0.683 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.916 -3.576 1.814 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.933 -5.689 1.080 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.555 -5.785 2.788 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.561 -7.112 2.364 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.654 -6.816 0.639 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.017 -8.608 0.362 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.180 -7.941 1.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.975 -10.184 1.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.297 -9.089 3.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.740 -9.176 2.566 1.00 0.00 H new ATOM 265 N GLU A 22 4.062 -3.402 4.712 1.00 0.00 N ATOM 266 CA GLU A 22 4.565 -3.359 6.074 1.00 0.00 C ATOM 267 C GLU A 22 3.459 -3.736 7.062 1.00 0.00 C ATOM 268 O GLU A 22 3.674 -4.547 7.960 1.00 0.00 O ATOM 269 CB GLU A 22 5.146 -1.982 6.401 1.00 0.00 C ATOM 270 CG GLU A 22 5.142 -1.730 7.910 1.00 0.00 C ATOM 271 CD GLU A 22 5.609 -2.970 8.675 1.00 0.00 C ATOM 272 OE1 GLU A 22 6.556 -3.617 8.182 1.00 0.00 O ATOM 273 OE2 GLU A 22 5.007 -3.241 9.737 1.00 0.00 O ATOM 0 H GLU A 22 4.047 -2.501 4.234 1.00 0.00 H new ATOM 0 HA GLU A 22 5.370 -4.088 6.165 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.165 -1.913 6.020 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.565 -1.209 5.898 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.794 -0.888 8.143 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.138 -1.455 8.234 1.00 0.00 H new ATOM 278 N VAL A 23 2.298 -3.128 6.861 1.00 0.00 N ATOM 279 CA VAL A 23 1.158 -3.389 7.722 1.00 0.00 C ATOM 280 C VAL A 23 0.763 -4.863 7.605 1.00 0.00 C ATOM 281 O VAL A 23 0.337 -5.475 8.583 1.00 0.00 O ATOM 282 CB VAL A 23 0.013 -2.435 7.379 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.221 -2.729 8.234 1.00 0.00 C ATOM 284 CG2 VAL A 23 0.451 -0.977 7.529 1.00 0.00 C ATOM 0 H VAL A 23 2.123 -2.456 6.114 1.00 0.00 H new ATOM 0 HA VAL A 23 1.417 -3.203 8.764 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.257 -2.597 6.336 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.020 -2.036 7.970 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.553 -3.752 8.054 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.970 -2.609 9.288 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.382 -0.319 7.279 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.762 -0.794 8.558 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.286 -0.777 6.857 1.00 0.00 H new ATOM 294 N LEU A 24 0.920 -5.391 6.401 1.00 0.00 N ATOM 295 CA LEU A 24 0.587 -6.782 6.143 1.00 0.00 C ATOM 296 C LEU A 24 1.752 -7.457 5.417 1.00 0.00 C ATOM 297 O LEU A 24 1.778 -7.505 4.188 1.00 0.00 O ATOM 298 CB LEU A 24 -0.745 -6.883 5.396 1.00 0.00 C ATOM 299 CG LEU A 24 -2.002 -6.617 6.227 1.00 0.00 C ATOM 300 CD1 LEU A 24 -3.016 -5.787 5.436 1.00 0.00 C ATOM 301 CD2 LEU A 24 -2.608 -7.925 6.738 1.00 0.00 C ATOM 0 H LEU A 24 1.274 -4.880 5.592 1.00 0.00 H new ATOM 0 HA LEU A 24 0.443 -7.319 7.081 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.727 -6.178 4.565 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.823 -7.881 4.966 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.716 -6.031 7.101 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.900 -5.612 6.049 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.569 -4.831 5.162 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.302 -6.326 4.533 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.500 -7.708 7.326 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.876 -8.557 5.891 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.880 -8.444 7.362 1.00 0.00 H new ATOM 312 N PRO A 25 2.714 -7.973 6.229 1.00 0.00 N ATOM 313 CA PRO A 25 3.878 -8.643 5.677 1.00 0.00 C ATOM 314 C PRO A 25 3.517 -10.037 5.160 1.00 0.00 C ATOM 315 O PRO A 25 4.159 -11.021 5.522 1.00 0.00 O ATOM 316 CB PRO A 25 4.889 -8.673 6.811 1.00 0.00 C ATOM 317 CG PRO A 25 4.093 -8.441 8.086 1.00 0.00 C ATOM 318 CD PRO A 25 2.716 -7.933 7.688 1.00 0.00 C ATOM 0 HA PRO A 25 4.288 -8.126 4.809 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.410 -9.630 6.845 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.648 -7.902 6.678 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.009 -9.365 8.657 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.598 -7.716 8.725 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.927 -8.561 8.102 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.545 -6.922 8.057 1.00 0.00 H new ATOM 323 N HIS A 26 2.490 -10.074 4.324 1.00 0.00 N ATOM 324 CA HIS A 26 2.035 -11.332 3.754 1.00 0.00 C ATOM 325 C HIS A 26 1.668 -11.125 2.284 1.00 0.00 C ATOM 326 O HIS A 26 2.246 -11.759 1.401 1.00 0.00 O ATOM 327 CB HIS A 26 0.885 -11.916 4.576 1.00 0.00 C ATOM 328 CG HIS A 26 0.911 -11.523 6.034 1.00 0.00 C ATOM 329 ND1 HIS A 26 0.056 -10.575 6.570 1.00 0.00 N ATOM 330 CD2 HIS A 26 1.694 -11.961 7.062 1.00 0.00 C ATOM 331 CE1 HIS A 26 0.324 -10.454 7.862 1.00 0.00 C ATOM 332 NE2 HIS A 26 1.339 -11.313 8.164 1.00 0.00 N ATOM 0 H HIS A 26 1.960 -9.254 4.027 1.00 0.00 H new ATOM 0 HA HIS A 26 2.840 -12.066 3.792 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.060 -11.593 4.140 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.915 -13.003 4.503 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.471 -12.708 6.991 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.174 -9.791 8.554 1.00 0.00 H new ATOM 0 HE2 HIS A 26 1.757 -11.437 9.086 1.00 0.00 H new ATOM 339 N VAL A 27 0.709 -10.237 2.065 1.00 0.00 N ATOM 340 CA VAL A 27 0.259 -9.939 0.716 1.00 0.00 C ATOM 341 C VAL A 27 1.470 -9.623 -0.164 1.00 0.00 C ATOM 342 O VAL A 27 2.427 -9.000 0.292 1.00 0.00 O ATOM 343 CB VAL A 27 -0.770 -8.807 0.747 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.268 -7.633 1.589 1.00 0.00 C ATOM 345 CG2 VAL A 27 -1.126 -8.353 -0.670 1.00 0.00 C ATOM 0 H VAL A 27 0.231 -9.714 2.799 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.241 -10.804 0.280 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.677 -9.190 1.215 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.018 -6.842 1.594 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.087 -7.969 2.610 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.660 -7.250 1.163 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.859 -7.548 -0.621 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.228 -7.996 -1.174 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.545 -9.192 -1.226 1.00 0.00 H new ATOM 355 N PRO A 28 1.386 -10.079 -1.443 1.00 0.00 N ATOM 356 CA PRO A 28 2.464 -9.851 -2.391 1.00 0.00 C ATOM 357 C PRO A 28 2.472 -8.399 -2.872 1.00 0.00 C ATOM 358 O PRO A 28 1.478 -7.689 -2.732 1.00 0.00 O ATOM 359 CB PRO A 28 2.218 -10.847 -3.512 1.00 0.00 C ATOM 360 CG PRO A 28 0.763 -11.272 -3.381 1.00 0.00 C ATOM 361 CD PRO A 28 0.268 -10.820 -2.017 1.00 0.00 C ATOM 0 HA PRO A 28 3.450 -10.001 -1.952 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.406 -10.394 -4.485 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.885 -11.705 -3.425 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.162 -10.825 -4.173 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.670 -12.353 -3.482 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.619 -10.192 -2.106 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.005 -11.671 -1.393 1.00 0.00 H new ATOM 366 N LEU A 29 3.606 -8.001 -3.430 1.00 0.00 N ATOM 367 CA LEU A 29 3.757 -6.647 -3.933 1.00 0.00 C ATOM 368 C LEU A 29 3.116 -6.547 -5.319 1.00 0.00 C ATOM 369 O LEU A 29 2.445 -5.564 -5.627 1.00 0.00 O ATOM 370 CB LEU A 29 5.229 -6.225 -3.905 1.00 0.00 C ATOM 371 CG LEU A 29 5.872 -6.131 -2.520 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.398 -6.096 -2.625 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.324 -4.932 -1.742 1.00 0.00 C ATOM 0 H LEU A 29 4.429 -8.593 -3.545 1.00 0.00 H new ATOM 0 HA LEU A 29 3.234 -5.941 -3.287 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.802 -6.935 -4.502 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.318 -5.254 -4.392 1.00 0.00 H new ATOM 0 HG LEU A 29 5.608 -7.028 -1.959 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.830 -6.029 -1.626 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.750 -7.005 -3.113 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.703 -5.229 -3.211 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.797 -4.888 -0.761 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.538 -4.014 -2.290 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.246 -5.039 -1.620 1.00 0.00 H new ATOM 384 N GLY A 30 3.346 -7.579 -6.117 1.00 0.00 N ATOM 385 CA GLY A 30 2.799 -7.620 -7.463 1.00 0.00 C ATOM 386 C GLY A 30 1.298 -7.320 -7.455 1.00 0.00 C ATOM 387 O GLY A 30 0.799 -6.608 -8.325 1.00 0.00 O ATOM 0 H GLY A 30 3.903 -8.393 -5.858 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.315 -6.894 -8.091 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.975 -8.603 -7.901 1.00 0.00 H new ATOM 391 N VAL A 31 0.622 -7.878 -6.461 1.00 0.00 N ATOM 392 CA VAL A 31 -0.811 -7.679 -6.328 1.00 0.00 C ATOM 393 C VAL A 31 -1.076 -6.310 -5.699 1.00 0.00 C ATOM 394 O VAL A 31 -1.924 -5.558 -6.176 1.00 0.00 O ATOM 395 CB VAL A 31 -1.428 -8.832 -5.532 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.362 -8.556 -4.029 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.866 -9.099 -5.979 1.00 0.00 C ATOM 0 H VAL A 31 1.040 -8.467 -5.741 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.289 -7.685 -7.307 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.844 -9.730 -5.734 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.807 -9.390 -3.486 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.322 -8.439 -3.726 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.911 -7.642 -3.803 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.281 -9.923 -5.398 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.468 -8.204 -5.821 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.875 -9.361 -7.037 1.00 0.00 H new ATOM 407 N ILE A 32 -0.334 -6.028 -4.639 1.00 0.00 N ATOM 408 CA ILE A 32 -0.477 -4.763 -3.940 1.00 0.00 C ATOM 409 C ILE A 32 -0.323 -3.613 -4.937 1.00 0.00 C ATOM 410 O ILE A 32 -1.210 -2.770 -5.061 1.00 0.00 O ATOM 411 CB ILE A 32 0.496 -4.688 -2.761 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.070 -5.636 -1.638 1.00 0.00 C ATOM 413 CG2 ILE A 32 0.650 -3.248 -2.268 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.262 -6.012 -0.756 1.00 0.00 C ATOM 0 H ILE A 32 0.369 -6.655 -4.247 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.474 -4.679 -3.507 1.00 0.00 H new ATOM 0 HB ILE A 32 1.476 -5.017 -3.106 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.701 -5.162 -1.031 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.369 -6.537 -2.065 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.347 -3.223 -1.430 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.033 -2.625 -3.077 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.319 -2.868 -1.945 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.932 -6.686 0.034 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.021 -6.507 -1.362 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.684 -5.111 -0.311 1.00 0.00 H new ATOM 425 N GLN A 33 0.809 -3.616 -5.625 1.00 0.00 N ATOM 426 CA GLN A 33 1.092 -2.585 -6.609 1.00 0.00 C ATOM 427 C GLN A 33 -0.120 -2.374 -7.519 1.00 0.00 C ATOM 428 O GLN A 33 -0.575 -1.246 -7.702 1.00 0.00 O ATOM 429 CB GLN A 33 2.337 -2.932 -7.426 1.00 0.00 C ATOM 430 CG GLN A 33 3.613 -2.634 -6.634 1.00 0.00 C ATOM 431 CD GLN A 33 4.859 -2.905 -7.479 1.00 0.00 C ATOM 432 OE1 GLN A 33 5.021 -2.395 -8.575 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.727 -3.737 -6.911 1.00 0.00 N ATOM 0 H GLN A 33 1.542 -4.317 -5.520 1.00 0.00 H new ATOM 0 HA GLN A 33 1.293 -1.653 -6.082 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.313 -3.986 -7.701 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.339 -2.360 -8.354 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.609 -1.594 -6.309 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.639 -3.249 -5.734 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.530 -4.129 -5.990 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.590 -3.983 -7.396 1.00 0.00 H new ATOM 440 N ARG A 34 -0.608 -3.478 -8.065 1.00 0.00 N ATOM 441 CA ARG A 34 -1.759 -3.428 -8.952 1.00 0.00 C ATOM 442 C ARG A 34 -3.002 -2.978 -8.183 1.00 0.00 C ATOM 443 O ARG A 34 -3.612 -1.964 -8.521 1.00 0.00 O ATOM 444 CB ARG A 34 -2.025 -4.796 -9.584 1.00 0.00 C ATOM 445 CG ARG A 34 -2.982 -4.673 -10.772 1.00 0.00 C ATOM 446 CD ARG A 34 -2.212 -4.439 -12.074 1.00 0.00 C ATOM 447 NE ARG A 34 -2.441 -5.566 -13.006 1.00 0.00 N ATOM 448 CZ ARG A 34 -3.614 -5.823 -13.600 1.00 0.00 C ATOM 449 NH1 ARG A 34 -4.672 -5.036 -13.363 1.00 0.00 N ATOM 450 NH2 ARG A 34 -3.729 -6.867 -14.432 1.00 0.00 N ATOM 0 H ARG A 34 -0.228 -4.412 -7.911 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.539 -2.711 -9.743 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.085 -5.238 -9.914 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.449 -5.469 -8.839 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.580 -5.580 -10.857 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.675 -3.849 -10.602 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.534 -3.505 -12.534 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.147 -4.340 -11.864 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.657 -6.186 -13.209 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.585 -4.241 -12.730 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -5.565 -5.232 -13.815 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.924 -7.466 -14.613 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.622 -7.063 -14.884 1.00 0.00 H new ATOM 461 N ASP A 35 -3.342 -3.754 -7.164 1.00 0.00 N ATOM 462 CA ASP A 35 -4.503 -3.447 -6.345 1.00 0.00 C ATOM 463 C ASP A 35 -4.507 -1.953 -6.013 1.00 0.00 C ATOM 464 O ASP A 35 -5.556 -1.312 -6.039 1.00 0.00 O ATOM 465 CB ASP A 35 -4.467 -4.224 -5.027 1.00 0.00 C ATOM 466 CG ASP A 35 -5.153 -5.591 -5.063 1.00 0.00 C ATOM 467 OD1 ASP A 35 -4.892 -6.331 -6.036 1.00 0.00 O ATOM 468 OD2 ASP A 35 -5.923 -5.864 -4.117 1.00 0.00 O ATOM 0 H ASP A 35 -2.834 -4.594 -6.887 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.395 -3.727 -6.905 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.427 -4.364 -4.734 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.938 -3.618 -4.253 1.00 0.00 H new ATOM 472 N LEU A 36 -3.323 -1.443 -5.711 1.00 0.00 N ATOM 473 CA LEU A 36 -3.178 -0.037 -5.374 1.00 0.00 C ATOM 474 C LEU A 36 -3.798 0.815 -6.483 1.00 0.00 C ATOM 475 O LEU A 36 -4.476 1.803 -6.206 1.00 0.00 O ATOM 476 CB LEU A 36 -1.712 0.297 -5.091 1.00 0.00 C ATOM 477 CG LEU A 36 -1.193 -0.085 -3.703 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.336 -0.060 -3.662 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.810 0.805 -2.622 1.00 0.00 C ATOM 0 H LEU A 36 -2.455 -1.978 -5.692 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.717 0.192 -4.455 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.095 -0.203 -5.838 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.571 1.369 -5.227 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.504 -1.109 -3.493 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.678 -0.335 -2.664 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.731 -0.769 -4.389 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.690 0.942 -3.903 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.424 0.512 -1.646 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.552 1.846 -2.817 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.894 0.692 -2.633 1.00 0.00 H new ATOM 490 N ALA A 37 -3.545 0.400 -7.716 1.00 0.00 N ATOM 491 CA ALA A 37 -4.071 1.113 -8.868 1.00 0.00 C ATOM 492 C ALA A 37 -5.599 1.127 -8.800 1.00 0.00 C ATOM 493 O ALA A 37 -6.247 1.929 -9.470 1.00 0.00 O ATOM 494 CB ALA A 37 -3.550 0.464 -10.152 1.00 0.00 C ATOM 0 H ALA A 37 -2.983 -0.421 -7.942 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.732 2.149 -8.866 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.945 0.999 -11.016 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.461 0.507 -10.165 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.873 -0.576 -10.191 1.00 0.00 H new ATOM 500 N LYS A 38 -6.131 0.228 -7.984 1.00 0.00 N ATOM 501 CA LYS A 38 -7.571 0.127 -7.819 1.00 0.00 C ATOM 502 C LYS A 38 -8.028 1.116 -6.745 1.00 0.00 C ATOM 503 O LYS A 38 -9.013 1.828 -6.931 1.00 0.00 O ATOM 504 CB LYS A 38 -7.977 -1.320 -7.535 1.00 0.00 C ATOM 505 CG LYS A 38 -7.325 -2.279 -8.533 1.00 0.00 C ATOM 506 CD LYS A 38 -8.325 -2.716 -9.607 1.00 0.00 C ATOM 507 CE LYS A 38 -8.865 -1.510 -10.376 1.00 0.00 C ATOM 508 NZ LYS A 38 -7.779 -0.847 -11.133 1.00 0.00 N ATOM 0 H LYS A 38 -5.590 -0.437 -7.430 1.00 0.00 H new ATOM 0 HA LYS A 38 -8.080 0.402 -8.743 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -7.684 -1.591 -6.521 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -9.062 -1.415 -7.590 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.470 -1.794 -9.003 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -6.945 -3.155 -8.007 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.843 -3.407 -10.299 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -9.151 -3.255 -9.142 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.650 -1.830 -11.061 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.317 -0.802 -9.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -7.649 0.121 -10.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -6.895 -1.382 -11.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.029 -0.814 -12.142 1.00 0.00 H new ATOM 518 N THR A 39 -7.291 1.128 -5.645 1.00 0.00 N ATOM 519 CA THR A 39 -7.608 2.018 -4.541 1.00 0.00 C ATOM 520 C THR A 39 -6.714 3.258 -4.582 1.00 0.00 C ATOM 521 O THR A 39 -7.180 4.354 -4.889 1.00 0.00 O ATOM 522 CB THR A 39 -7.483 1.222 -3.240 1.00 0.00 C ATOM 523 OG1 THR A 39 -6.143 0.738 -3.257 1.00 0.00 O ATOM 524 CG2 THR A 39 -8.337 -0.048 -3.246 1.00 0.00 C ATOM 0 H THR A 39 -6.475 0.535 -5.494 1.00 0.00 H new ATOM 0 HA THR A 39 -8.630 2.390 -4.614 1.00 0.00 H new ATOM 0 HB THR A 39 -7.775 1.852 -2.400 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.847 0.564 -2.339 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.212 -0.575 -2.300 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.386 0.219 -3.376 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.023 -0.694 -4.066 1.00 0.00 H new ATOM 532 N GLY A 40 -5.444 3.044 -4.267 1.00 0.00 N ATOM 533 CA GLY A 40 -4.481 4.132 -4.264 1.00 0.00 C ATOM 534 C GLY A 40 -4.355 4.749 -2.870 1.00 0.00 C ATOM 535 O GLY A 40 -3.738 5.801 -2.706 1.00 0.00 O ATOM 0 H GLY A 40 -5.060 2.134 -4.012 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.509 3.763 -4.591 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.789 4.897 -4.977 1.00 0.00 H new ATOM 539 N CYS A 41 -4.950 4.070 -1.900 1.00 0.00 N ATOM 540 CA CYS A 41 -4.913 4.538 -0.525 1.00 0.00 C ATOM 541 C CYS A 41 -4.569 3.352 0.377 1.00 0.00 C ATOM 542 O CYS A 41 -5.311 2.372 0.430 1.00 0.00 O ATOM 543 CB CYS A 41 -6.228 5.203 -0.119 1.00 0.00 C ATOM 544 SG CYS A 41 -5.955 6.307 1.315 1.00 0.00 S ATOM 0 H CYS A 41 -5.461 3.198 -2.040 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.147 5.306 -0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.630 5.774 -0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.967 4.442 0.133 1.00 0.00 H new ATOM 0 HG CYS A 41 -7.078 6.869 1.650 1.00 0.00 H new ATOM 549 N VAL A 42 -3.443 3.478 1.064 1.00 0.00 N ATOM 550 CA VAL A 42 -2.992 2.429 1.962 1.00 0.00 C ATOM 551 C VAL A 42 -4.162 1.976 2.839 1.00 0.00 C ATOM 552 O VAL A 42 -4.420 0.780 2.967 1.00 0.00 O ATOM 553 CB VAL A 42 -1.790 2.914 2.774 1.00 0.00 C ATOM 554 CG1 VAL A 42 -0.533 2.980 1.904 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.079 4.268 3.424 1.00 0.00 C ATOM 0 H VAL A 42 -2.829 4.291 1.017 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.655 1.561 1.395 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.609 2.192 3.570 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.307 3.328 2.505 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.311 1.989 1.509 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.698 3.671 1.077 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.209 4.590 3.995 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.298 5.004 2.650 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.937 4.176 4.090 1.00 0.00 H new ATOM 565 N ASP A 43 -4.838 2.956 3.420 1.00 0.00 N ATOM 566 CA ASP A 43 -5.974 2.674 4.280 1.00 0.00 C ATOM 567 C ASP A 43 -6.933 1.726 3.557 1.00 0.00 C ATOM 568 O ASP A 43 -7.123 0.587 3.982 1.00 0.00 O ATOM 569 CB ASP A 43 -6.741 3.954 4.618 1.00 0.00 C ATOM 570 CG ASP A 43 -6.574 4.446 6.058 1.00 0.00 C ATOM 571 OD1 ASP A 43 -6.142 3.622 6.893 1.00 0.00 O ATOM 572 OD2 ASP A 43 -6.884 5.635 6.290 1.00 0.00 O ATOM 0 H ASP A 43 -4.621 3.947 3.312 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.597 2.226 5.199 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.417 4.744 3.940 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.801 3.786 4.428 1.00 0.00 H new ATOM 576 N LEU A 44 -7.512 2.230 2.478 1.00 0.00 N ATOM 577 CA LEU A 44 -8.447 1.442 1.692 1.00 0.00 C ATOM 578 C LEU A 44 -7.844 0.062 1.425 1.00 0.00 C ATOM 579 O LEU A 44 -8.467 -0.959 1.717 1.00 0.00 O ATOM 580 CB LEU A 44 -8.846 2.195 0.421 1.00 0.00 C ATOM 581 CG LEU A 44 -10.340 2.209 0.092 1.00 0.00 C ATOM 582 CD1 LEU A 44 -11.024 3.434 0.702 1.00 0.00 C ATOM 583 CD2 LEU A 44 -10.569 2.118 -1.418 1.00 0.00 C ATOM 0 H LEU A 44 -7.352 3.175 2.129 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.373 1.285 2.246 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.504 3.226 0.511 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.313 1.754 -0.421 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.797 1.327 0.541 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -12.085 3.420 0.453 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.905 3.415 1.785 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.570 4.341 0.303 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.639 2.130 -1.625 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -10.095 2.967 -1.910 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.136 1.192 -1.796 1.00 0.00 H new ATOM 594 N THR A 45 -6.639 0.073 0.875 1.00 0.00 N ATOM 595 CA THR A 45 -5.946 -1.166 0.565 1.00 0.00 C ATOM 596 C THR A 45 -6.115 -2.171 1.707 1.00 0.00 C ATOM 597 O THR A 45 -6.623 -3.271 1.499 1.00 0.00 O ATOM 598 CB THR A 45 -4.484 -0.827 0.265 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.549 -0.016 -0.905 1.00 0.00 O ATOM 600 CG2 THR A 45 -3.678 -2.052 -0.175 1.00 0.00 C ATOM 0 H THR A 45 -6.124 0.921 0.636 1.00 0.00 H new ATOM 0 HA THR A 45 -6.370 -1.648 -0.316 1.00 0.00 H new ATOM 0 HB THR A 45 -4.024 -0.388 1.150 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.668 0.922 -0.647 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.648 -1.757 -0.375 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.693 -2.801 0.617 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.118 -2.471 -1.080 1.00 0.00 H new ATOM 608 N ILE A 46 -5.677 -1.757 2.887 1.00 0.00 N ATOM 609 CA ILE A 46 -5.774 -2.606 4.061 1.00 0.00 C ATOM 610 C ILE A 46 -7.126 -3.323 4.057 1.00 0.00 C ATOM 611 O ILE A 46 -7.185 -4.544 3.919 1.00 0.00 O ATOM 612 CB ILE A 46 -5.511 -1.796 5.332 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.010 -1.652 5.590 1.00 0.00 C ATOM 614 CG2 ILE A 46 -6.243 -2.403 6.530 1.00 0.00 C ATOM 615 CD1 ILE A 46 -3.621 -0.182 5.760 1.00 0.00 C ATOM 0 H ILE A 46 -5.254 -0.844 3.055 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.004 -3.377 4.038 1.00 0.00 H new ATOM 0 HB ILE A 46 -5.910 -0.792 5.186 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -3.736 -2.210 6.485 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.452 -2.086 4.761 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.039 -1.808 7.420 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -7.316 -2.410 6.336 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -5.897 -3.424 6.689 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.549 -0.108 5.942 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.874 0.368 4.854 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.163 0.242 6.605 1.00 0.00 H new