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 Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.265 K(o=-0.27,f=-2.6!) USER MOD Single : A 21 LYS NZ :NH3+ -128:sc= -0.246 (180deg=-1.74!) USER MOD Single : A 26 HIS : no HE2:sc= -3.77! C(o=-3.8!,f=-8.1!) USER MOD Single : A 33 GLN : amide:sc= -0.0019 K(o=-0.0019,f=-1.3) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.249 USER MOD Single : A 41 CYS SG : rot 37:sc= 0.284 USER MOD Single : A 45 THR OG1 : rot 84:sc= 0.763 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.377 4.458 -5.662 1.00 0.00 N ATOM 126 CA LEU A 13 2.946 3.079 -5.497 1.00 0.00 C ATOM 127 C LEU A 13 3.890 2.367 -4.526 1.00 0.00 C ATOM 128 O LEU A 13 3.447 1.792 -3.534 1.00 0.00 O ATOM 129 CB LEU A 13 2.828 2.389 -6.858 1.00 0.00 C ATOM 130 CG LEU A 13 1.536 2.652 -7.634 1.00 0.00 C ATOM 131 CD1 LEU A 13 0.367 1.867 -7.033 1.00 0.00 C ATOM 132 CD2 LEU A 13 1.239 4.151 -7.713 1.00 0.00 C ATOM 0 HA LEU A 13 1.949 3.041 -5.058 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.670 2.702 -7.476 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.926 1.314 -6.708 1.00 0.00 H new ATOM 0 HG LEU A 13 1.672 2.297 -8.655 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.540 2.071 -7.603 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.587 0.800 -7.072 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.220 2.170 -5.996 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.315 4.310 -8.270 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.130 4.554 -6.706 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.060 4.658 -8.220 1.00 0.00 H new ATOM 143 N ALA A 14 5.174 2.429 -4.846 1.00 0.00 N ATOM 144 CA ALA A 14 6.184 1.798 -4.014 1.00 0.00 C ATOM 145 C ALA A 14 6.024 2.279 -2.571 1.00 0.00 C ATOM 146 O ALA A 14 5.776 1.479 -1.670 1.00 0.00 O ATOM 147 CB ALA A 14 7.573 2.100 -4.578 1.00 0.00 C ATOM 0 H ALA A 14 5.538 2.907 -5.670 1.00 0.00 H new ATOM 0 HA ALA A 14 6.060 0.715 -4.016 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.330 1.626 -3.953 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.646 1.711 -5.594 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.735 3.178 -4.589 1.00 0.00 H new ATOM 153 N THR A 15 6.171 3.584 -2.395 1.00 0.00 N ATOM 154 CA THR A 15 6.046 4.181 -1.077 1.00 0.00 C ATOM 155 C THR A 15 4.843 3.593 -0.338 1.00 0.00 C ATOM 156 O THR A 15 4.908 3.351 0.867 1.00 0.00 O ATOM 157 CB THR A 15 5.969 5.699 -1.252 1.00 0.00 C ATOM 158 OG1 THR A 15 7.301 6.079 -1.587 1.00 0.00 O ATOM 159 CG2 THR A 15 5.695 6.427 0.066 1.00 0.00 C ATOM 0 H THR A 15 6.376 4.245 -3.144 1.00 0.00 H new ATOM 0 HA THR A 15 6.912 3.954 -0.455 1.00 0.00 H new ATOM 0 HB THR A 15 5.186 5.942 -1.971 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.341 7.049 -1.720 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.650 7.501 -0.114 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.745 6.088 0.478 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.495 6.211 0.774 1.00 0.00 H new ATOM 167 N LEU A 16 3.772 3.380 -1.089 1.00 0.00 N ATOM 168 CA LEU A 16 2.557 2.825 -0.519 1.00 0.00 C ATOM 169 C LEU A 16 2.756 1.330 -0.261 1.00 0.00 C ATOM 170 O LEU A 16 2.662 0.875 0.877 1.00 0.00 O ATOM 171 CB LEU A 16 1.355 3.140 -1.413 1.00 0.00 C ATOM 172 CG LEU A 16 1.005 4.621 -1.569 1.00 0.00 C ATOM 173 CD1 LEU A 16 0.036 4.836 -2.734 1.00 0.00 C ATOM 174 CD2 LEU A 16 0.465 5.198 -0.260 1.00 0.00 C ATOM 0 H LEU A 16 3.721 3.582 -2.087 1.00 0.00 H new ATOM 0 HA LEU A 16 2.341 3.289 0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.545 2.726 -2.403 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.484 2.621 -1.013 1.00 0.00 H new ATOM 0 HG LEU A 16 1.919 5.165 -1.807 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.196 5.897 -2.823 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.495 4.486 -3.659 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.882 4.278 -2.551 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.224 6.252 -0.399 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.434 4.656 0.033 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.219 5.098 0.520 1.00 0.00 H new ATOM 185 N ALA A 17 3.028 0.607 -1.338 1.00 0.00 N ATOM 186 CA ALA A 17 3.242 -0.827 -1.242 1.00 0.00 C ATOM 187 C ALA A 17 4.059 -1.134 0.014 1.00 0.00 C ATOM 188 O ALA A 17 3.915 -2.202 0.607 1.00 0.00 O ATOM 189 CB ALA A 17 3.923 -1.328 -2.517 1.00 0.00 C ATOM 0 H ALA A 17 3.105 0.988 -2.281 1.00 0.00 H new ATOM 0 HA ALA A 17 2.291 -1.351 -1.152 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.084 -2.404 -2.445 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.289 -1.112 -3.377 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.882 -0.825 -2.639 1.00 0.00 H new ATOM 195 N GLN A 18 4.899 -0.178 0.383 1.00 0.00 N ATOM 196 CA GLN A 18 5.739 -0.332 1.558 1.00 0.00 C ATOM 197 C GLN A 18 4.876 -0.438 2.817 1.00 0.00 C ATOM 198 O GLN A 18 4.955 -1.426 3.547 1.00 0.00 O ATOM 199 CB GLN A 18 6.739 0.820 1.673 1.00 0.00 C ATOM 200 CG GLN A 18 8.106 0.419 1.115 1.00 0.00 C ATOM 201 CD GLN A 18 9.203 0.612 2.163 1.00 0.00 C ATOM 202 OE1 GLN A 18 9.019 1.256 3.182 1.00 0.00 O ATOM 203 NE2 GLN A 18 10.354 0.020 1.856 1.00 0.00 N ATOM 0 H GLN A 18 5.016 0.706 -0.112 1.00 0.00 H new ATOM 0 HA GLN A 18 6.310 -1.255 1.454 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.362 1.688 1.132 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.841 1.115 2.717 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.081 -0.623 0.797 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.332 1.017 0.232 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.441 -0.505 0.986 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.149 0.091 2.491 1.00 0.00 H new ATOM 210 N ARG A 19 4.073 0.593 3.034 1.00 0.00 N ATOM 211 CA ARG A 19 3.197 0.629 4.192 1.00 0.00 C ATOM 212 C ARG A 19 2.239 -0.564 4.170 1.00 0.00 C ATOM 213 O ARG A 19 2.336 -1.458 5.009 1.00 0.00 O ATOM 214 CB ARG A 19 2.385 1.926 4.229 1.00 0.00 C ATOM 215 CG ARG A 19 3.002 2.931 5.203 1.00 0.00 C ATOM 216 CD ARG A 19 3.534 4.159 4.460 1.00 0.00 C ATOM 217 NE ARG A 19 4.569 4.834 5.274 1.00 0.00 N ATOM 218 CZ ARG A 19 4.947 6.108 5.102 1.00 0.00 C ATOM 219 NH1 ARG A 19 4.377 6.852 4.144 1.00 0.00 N ATOM 220 NH2 ARG A 19 5.894 6.638 5.887 1.00 0.00 N ATOM 0 H ARG A 19 4.011 1.410 2.427 1.00 0.00 H new ATOM 0 HA ARG A 19 3.823 0.580 5.083 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.342 2.361 3.231 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.359 1.709 4.526 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.255 3.239 5.935 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.813 2.456 5.756 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.953 3.860 3.499 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.717 4.849 4.250 1.00 0.00 H new ATOM 0 HE ARG A 19 5.023 4.296 6.012 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.656 6.448 3.546 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.664 7.822 4.013 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.328 6.072 6.616 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.181 7.608 5.756 1.00 0.00 H new ATOM 231 N VAL A 20 1.334 -0.538 3.201 1.00 0.00 N ATOM 232 CA VAL A 20 0.361 -1.606 3.059 1.00 0.00 C ATOM 233 C VAL A 20 1.038 -2.950 3.334 1.00 0.00 C ATOM 234 O VAL A 20 0.435 -3.844 3.926 1.00 0.00 O ATOM 235 CB VAL A 20 -0.292 -1.538 1.676 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.545 -0.660 1.704 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.702 -1.043 0.625 1.00 0.00 C ATOM 0 H VAL A 20 1.255 0.206 2.508 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.440 -1.491 3.789 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.597 -2.547 1.399 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.990 -0.629 0.709 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.264 -1.075 2.410 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.275 0.350 2.013 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.213 -1.004 -0.348 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.052 -0.047 0.896 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.551 -1.725 0.577 1.00 0.00 H new ATOM 247 N LYS A 21 2.284 -3.049 2.894 1.00 0.00 N ATOM 248 CA LYS A 21 3.051 -4.269 3.086 1.00 0.00 C ATOM 249 C LYS A 21 3.507 -4.355 4.544 1.00 0.00 C ATOM 250 O LYS A 21 3.313 -5.377 5.200 1.00 0.00 O ATOM 251 CB LYS A 21 4.197 -4.346 2.076 1.00 0.00 C ATOM 252 CG LYS A 21 5.043 -5.600 2.302 1.00 0.00 C ATOM 253 CD LYS A 21 4.614 -6.726 1.359 1.00 0.00 C ATOM 254 CE LYS A 21 5.720 -7.774 1.218 1.00 0.00 C ATOM 255 NZ LYS A 21 5.455 -8.654 0.058 1.00 0.00 N ATOM 0 H LYS A 21 2.782 -2.305 2.405 1.00 0.00 H new ATOM 0 HA LYS A 21 2.430 -5.144 2.894 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.794 -4.352 1.063 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.824 -3.459 2.164 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.096 -5.367 2.141 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.944 -5.929 3.336 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.707 -7.198 1.738 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.372 -6.313 0.380 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.684 -7.280 1.095 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.782 -8.371 2.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.501 -9.648 0.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.509 -8.451 -0.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.169 -8.482 -0.679 1.00 0.00 H new ATOM 265 N GLU A 22 4.105 -3.267 5.008 1.00 0.00 N ATOM 266 CA GLU A 22 4.591 -3.206 6.376 1.00 0.00 C ATOM 267 C GLU A 22 3.579 -3.847 7.328 1.00 0.00 C ATOM 268 O GLU A 22 3.951 -4.630 8.200 1.00 0.00 O ATOM 269 CB GLU A 22 4.895 -1.765 6.787 1.00 0.00 C ATOM 270 CG GLU A 22 6.203 -1.683 7.576 1.00 0.00 C ATOM 271 CD GLU A 22 5.941 -1.313 9.037 1.00 0.00 C ATOM 272 OE1 GLU A 22 5.713 -0.109 9.285 1.00 0.00 O ATOM 273 OE2 GLU A 22 5.972 -2.242 9.872 1.00 0.00 O ATOM 0 H GLU A 22 4.264 -2.421 4.461 1.00 0.00 H new ATOM 0 HA GLU A 22 5.523 -3.769 6.435 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.962 -1.136 5.899 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.076 -1.375 7.392 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.722 -2.640 7.527 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.860 -0.941 7.122 1.00 0.00 H new ATOM 278 N VAL A 23 2.318 -3.489 7.128 1.00 0.00 N ATOM 279 CA VAL A 23 1.250 -4.019 7.958 1.00 0.00 C ATOM 280 C VAL A 23 0.946 -5.457 7.533 1.00 0.00 C ATOM 281 O VAL A 23 0.803 -6.341 8.377 1.00 0.00 O ATOM 282 CB VAL A 23 0.027 -3.103 7.883 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.129 -3.663 8.716 1.00 0.00 C ATOM 284 CG2 VAL A 23 0.380 -1.681 8.323 1.00 0.00 C ATOM 0 H VAL A 23 2.013 -2.839 6.404 1.00 0.00 H new ATOM 0 HA VAL A 23 1.556 -4.047 9.004 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.298 -3.062 6.843 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.986 -2.993 8.646 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.406 -4.647 8.339 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.819 -3.748 9.758 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.507 -1.050 8.260 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.742 -1.697 9.351 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.157 -1.281 7.671 1.00 0.00 H new ATOM 294 N LEU A 24 0.856 -5.649 6.226 1.00 0.00 N ATOM 295 CA LEU A 24 0.571 -6.964 5.679 1.00 0.00 C ATOM 296 C LEU A 24 1.730 -7.400 4.781 1.00 0.00 C ATOM 297 O LEU A 24 1.728 -7.126 3.581 1.00 0.00 O ATOM 298 CB LEU A 24 -0.787 -6.971 4.976 1.00 0.00 C ATOM 299 CG LEU A 24 -1.959 -6.400 5.777 1.00 0.00 C ATOM 300 CD1 LEU A 24 -2.590 -5.209 5.053 1.00 0.00 C ATOM 301 CD2 LEU A 24 -2.988 -7.488 6.094 1.00 0.00 C ATOM 0 H LEU A 24 0.976 -4.914 5.528 1.00 0.00 H new ATOM 0 HA LEU A 24 0.492 -7.700 6.480 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.697 -6.406 4.048 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.027 -7.998 4.701 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.575 -6.032 6.728 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.420 -4.822 5.644 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.843 -4.426 4.921 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.957 -5.529 4.078 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.811 -7.056 6.664 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.372 -7.908 5.164 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.515 -8.276 6.680 1.00 0.00 H new ATOM 312 N PRO A 25 2.719 -8.089 5.411 1.00 0.00 N ATOM 313 CA PRO A 25 3.882 -8.566 4.681 1.00 0.00 C ATOM 314 C PRO A 25 3.530 -9.784 3.825 1.00 0.00 C ATOM 315 O PRO A 25 4.032 -9.930 2.710 1.00 0.00 O ATOM 316 CB PRO A 25 4.919 -8.871 5.750 1.00 0.00 C ATOM 317 CG PRO A 25 4.149 -8.997 7.054 1.00 0.00 C ATOM 318 CD PRO A 25 2.754 -8.433 6.829 1.00 0.00 C ATOM 0 HA PRO A 25 4.264 -7.832 3.972 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.455 -9.792 5.522 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.663 -8.076 5.811 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.093 -10.040 7.365 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.656 -8.453 7.851 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.986 -9.165 7.078 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.575 -7.558 7.454 1.00 0.00 H new ATOM 323 N HIS A 26 2.671 -10.628 4.377 1.00 0.00 N ATOM 324 CA HIS A 26 2.247 -11.828 3.678 1.00 0.00 C ATOM 325 C HIS A 26 1.925 -11.488 2.221 1.00 0.00 C ATOM 326 O HIS A 26 2.659 -11.876 1.313 1.00 0.00 O ATOM 327 CB HIS A 26 1.076 -12.495 4.402 1.00 0.00 C ATOM 328 CG HIS A 26 0.132 -11.522 5.069 1.00 0.00 C ATOM 329 ND1 HIS A 26 0.357 -11.005 6.332 1.00 0.00 N ATOM 330 CD2 HIS A 26 -1.040 -10.977 4.633 1.00 0.00 C ATOM 331 CE1 HIS A 26 -0.640 -10.188 6.634 1.00 0.00 C ATOM 332 NE2 HIS A 26 -1.506 -10.173 5.580 1.00 0.00 N ATOM 0 H HIS A 26 2.257 -10.504 5.301 1.00 0.00 H new ATOM 0 HA HIS A 26 3.059 -12.555 3.675 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.515 -13.097 3.687 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.469 -13.178 5.155 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.156 -11.217 6.930 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.509 -11.168 3.679 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.749 -9.631 7.553 1.00 0.00 H new ATOM 339 N VAL A 27 0.828 -10.767 2.044 1.00 0.00 N ATOM 340 CA VAL A 27 0.401 -10.369 0.713 1.00 0.00 C ATOM 341 C VAL A 27 1.621 -9.938 -0.103 1.00 0.00 C ATOM 342 O VAL A 27 2.544 -9.326 0.432 1.00 0.00 O ATOM 343 CB VAL A 27 -0.668 -9.278 0.811 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.229 -8.165 1.764 1.00 0.00 C ATOM 345 CG2 VAL A 27 -1.005 -8.716 -0.571 1.00 0.00 C ATOM 0 H VAL A 27 0.222 -10.448 2.800 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.057 -11.210 0.192 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.572 -9.730 1.218 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.006 -7.403 1.816 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.063 -8.581 2.758 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.695 -7.717 1.399 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.767 -7.943 -0.473 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.108 -8.287 -1.018 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.380 -9.517 -1.208 1.00 0.00 H new ATOM 355 N PRO A 28 1.586 -10.285 -1.417 1.00 0.00 N ATOM 356 CA PRO A 28 2.678 -9.942 -2.311 1.00 0.00 C ATOM 357 C PRO A 28 2.647 -8.454 -2.668 1.00 0.00 C ATOM 358 O PRO A 28 1.639 -7.781 -2.454 1.00 0.00 O ATOM 359 CB PRO A 28 2.496 -10.846 -3.520 1.00 0.00 C ATOM 360 CG PRO A 28 1.056 -11.328 -3.466 1.00 0.00 C ATOM 361 CD PRO A 28 0.509 -11.012 -2.084 1.00 0.00 C ATOM 0 HA PRO A 28 3.657 -10.097 -1.858 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.692 -10.305 -4.446 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.190 -11.686 -3.488 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.460 -10.835 -4.234 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.005 -12.399 -3.661 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.397 -10.409 -2.145 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.251 -11.922 -1.543 1.00 0.00 H new ATOM 366 N LEU A 29 3.763 -7.983 -3.205 1.00 0.00 N ATOM 367 CA LEU A 29 3.876 -6.588 -3.594 1.00 0.00 C ATOM 368 C LEU A 29 3.229 -6.391 -4.966 1.00 0.00 C ATOM 369 O LEU A 29 2.570 -5.380 -5.206 1.00 0.00 O ATOM 370 CB LEU A 29 5.335 -6.131 -3.530 1.00 0.00 C ATOM 371 CG LEU A 29 5.870 -5.786 -2.138 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.384 -5.570 -2.171 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.131 -4.583 -1.549 1.00 0.00 C ATOM 0 H LEU A 29 4.597 -8.543 -3.380 1.00 0.00 H new ATOM 0 HA LEU A 29 3.336 -5.952 -2.893 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.960 -6.917 -3.953 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.449 -5.255 -4.169 1.00 0.00 H new ATOM 0 HG LEU A 29 5.680 -6.633 -1.479 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.739 -5.326 -1.170 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.874 -6.480 -2.518 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.620 -4.750 -2.849 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.531 -4.359 -0.560 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.266 -3.719 -2.199 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.069 -4.813 -1.468 1.00 0.00 H new ATOM 384 N GLY A 30 3.440 -7.372 -5.831 1.00 0.00 N ATOM 385 CA GLY A 30 2.886 -7.318 -7.173 1.00 0.00 C ATOM 386 C GLY A 30 1.375 -7.080 -7.134 1.00 0.00 C ATOM 387 O GLY A 30 0.857 -6.235 -7.861 1.00 0.00 O ATOM 0 H GLY A 30 3.987 -8.209 -5.629 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.369 -6.520 -7.738 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.097 -8.251 -7.695 1.00 0.00 H new ATOM 391 N VAL A 31 0.710 -7.839 -6.275 1.00 0.00 N ATOM 392 CA VAL A 31 -0.731 -7.722 -6.130 1.00 0.00 C ATOM 393 C VAL A 31 -1.064 -6.391 -5.452 1.00 0.00 C ATOM 394 O VAL A 31 -1.976 -5.684 -5.878 1.00 0.00 O ATOM 395 CB VAL A 31 -1.282 -8.932 -5.375 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.251 -8.696 -3.863 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.696 -9.276 -5.848 1.00 0.00 C ATOM 0 H VAL A 31 1.143 -8.538 -5.672 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.214 -7.719 -7.107 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.639 -9.785 -5.594 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.648 -9.572 -3.350 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.224 -8.523 -3.543 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.859 -7.825 -3.618 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.064 -10.140 -5.295 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.355 -8.426 -5.673 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.677 -9.508 -6.913 1.00 0.00 H new ATOM 407 N ILE A 32 -0.305 -6.090 -4.408 1.00 0.00 N ATOM 408 CA ILE A 32 -0.508 -4.857 -3.667 1.00 0.00 C ATOM 409 C ILE A 32 -0.487 -3.674 -4.637 1.00 0.00 C ATOM 410 O ILE A 32 -1.436 -2.892 -4.687 1.00 0.00 O ATOM 411 CB ILE A 32 0.512 -4.740 -2.532 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.104 -5.602 -1.336 1.00 0.00 C ATOM 413 CG2 ILE A 32 0.728 -3.277 -2.138 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.323 -5.983 -0.494 1.00 0.00 C ATOM 0 H ILE A 32 0.451 -6.679 -4.058 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.486 -4.858 -3.187 1.00 0.00 H new ATOM 0 HB ILE A 32 1.468 -5.121 -2.891 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.613 -5.059 -0.720 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.396 -6.504 -1.687 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.457 -3.222 -1.330 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.097 -2.719 -2.999 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.216 -2.847 -1.805 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.005 -6.596 0.350 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.027 -6.546 -1.107 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.807 -5.079 -0.124 1.00 0.00 H new ATOM 425 N GLN A 33 0.603 -3.581 -5.384 1.00 0.00 N ATOM 426 CA GLN A 33 0.759 -2.508 -6.350 1.00 0.00 C ATOM 427 C GLN A 33 -0.438 -2.472 -7.302 1.00 0.00 C ATOM 428 O GLN A 33 -0.979 -1.405 -7.585 1.00 0.00 O ATOM 429 CB GLN A 33 2.071 -2.651 -7.123 1.00 0.00 C ATOM 430 CG GLN A 33 3.233 -2.017 -6.356 1.00 0.00 C ATOM 431 CD GLN A 33 4.495 -1.962 -7.219 1.00 0.00 C ATOM 432 OE1 GLN A 33 4.463 -2.147 -8.423 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.606 -1.697 -6.536 1.00 0.00 N ATOM 0 H GLN A 33 1.387 -4.232 -5.339 1.00 0.00 H new ATOM 0 HA GLN A 33 0.796 -1.562 -5.809 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.280 -3.706 -7.299 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.975 -2.178 -8.100 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.959 -1.010 -6.041 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.432 -2.591 -5.451 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.562 -1.552 -5.527 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.501 -1.639 -7.021 1.00 0.00 H new ATOM 440 N ARG A 34 -0.815 -3.653 -7.772 1.00 0.00 N ATOM 441 CA ARG A 34 -1.938 -3.770 -8.687 1.00 0.00 C ATOM 442 C ARG A 34 -3.237 -3.373 -7.985 1.00 0.00 C ATOM 443 O ARG A 34 -4.104 -2.741 -8.589 1.00 0.00 O ATOM 444 CB ARG A 34 -2.068 -5.199 -9.217 1.00 0.00 C ATOM 445 CG ARG A 34 -2.446 -5.201 -10.700 1.00 0.00 C ATOM 446 CD ARG A 34 -1.229 -5.509 -11.575 1.00 0.00 C ATOM 447 NE ARG A 34 -1.282 -6.913 -12.040 1.00 0.00 N ATOM 448 CZ ARG A 34 -0.592 -7.384 -13.088 1.00 0.00 C ATOM 449 NH1 ARG A 34 0.207 -6.566 -13.786 1.00 0.00 N ATOM 450 NH2 ARG A 34 -0.701 -8.673 -13.437 1.00 0.00 N ATOM 0 H ARG A 34 -0.363 -4.536 -7.536 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.755 -3.099 -9.526 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.126 -5.730 -9.077 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.824 -5.736 -8.644 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.225 -5.942 -10.880 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.860 -4.231 -10.975 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.206 -4.834 -12.431 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.312 -5.339 -11.010 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.881 -7.563 -11.531 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.290 -5.585 -13.520 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.732 -6.924 -14.584 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.309 -9.296 -12.905 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.176 -9.032 -14.235 1.00 0.00 H new ATOM 461 N ASP A 35 -3.333 -3.758 -6.722 1.00 0.00 N ATOM 462 CA ASP A 35 -4.513 -3.450 -5.931 1.00 0.00 C ATOM 463 C ASP A 35 -4.615 -1.935 -5.746 1.00 0.00 C ATOM 464 O ASP A 35 -5.668 -1.346 -5.986 1.00 0.00 O ATOM 465 CB ASP A 35 -4.430 -4.091 -4.545 1.00 0.00 C ATOM 466 CG ASP A 35 -4.440 -5.621 -4.539 1.00 0.00 C ATOM 467 OD1 ASP A 35 -4.991 -6.189 -5.507 1.00 0.00 O ATOM 468 OD2 ASP A 35 -3.896 -6.188 -3.567 1.00 0.00 O ATOM 0 H ASP A 35 -2.612 -4.281 -6.225 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.384 -3.841 -6.457 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.519 -3.747 -4.056 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.268 -3.735 -3.946 1.00 0.00 H new ATOM 472 N LEU A 36 -3.507 -1.346 -5.320 1.00 0.00 N ATOM 473 CA LEU A 36 -3.459 0.089 -5.099 1.00 0.00 C ATOM 474 C LEU A 36 -4.036 0.808 -6.320 1.00 0.00 C ATOM 475 O LEU A 36 -4.742 1.805 -6.181 1.00 0.00 O ATOM 476 CB LEU A 36 -2.038 0.529 -4.742 1.00 0.00 C ATOM 477 CG LEU A 36 -1.607 0.290 -3.293 1.00 0.00 C ATOM 478 CD1 LEU A 36 -0.091 0.107 -3.195 1.00 0.00 C ATOM 479 CD2 LEU A 36 -2.108 1.412 -2.379 1.00 0.00 C ATOM 0 H LEU A 36 -2.635 -1.837 -5.122 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.077 0.363 -4.244 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.341 0.007 -5.398 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.943 1.593 -4.958 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.067 -0.636 -2.949 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.189 -0.061 -2.155 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.211 -0.751 -3.795 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.408 1.003 -3.565 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.788 1.218 -1.355 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.697 2.364 -2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.197 1.454 -2.417 1.00 0.00 H new ATOM 490 N ALA A 37 -3.713 0.274 -7.489 1.00 0.00 N ATOM 491 CA ALA A 37 -4.191 0.852 -8.734 1.00 0.00 C ATOM 492 C ALA A 37 -5.713 0.988 -8.677 1.00 0.00 C ATOM 493 O ALA A 37 -6.269 1.983 -9.138 1.00 0.00 O ATOM 494 CB ALA A 37 -3.725 -0.010 -9.909 1.00 0.00 C ATOM 0 H ALA A 37 -3.126 -0.553 -7.600 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.777 1.850 -8.878 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.083 0.423 -10.843 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.636 -0.050 -9.922 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.123 -1.019 -9.801 1.00 0.00 H new ATOM 500 N LYS A 38 -6.345 -0.028 -8.106 1.00 0.00 N ATOM 501 CA LYS A 38 -7.793 -0.034 -7.983 1.00 0.00 C ATOM 502 C LYS A 38 -8.248 1.253 -7.292 1.00 0.00 C ATOM 503 O LYS A 38 -9.369 1.712 -7.504 1.00 0.00 O ATOM 504 CB LYS A 38 -8.265 -1.309 -7.281 1.00 0.00 C ATOM 505 CG LYS A 38 -7.603 -2.548 -7.890 1.00 0.00 C ATOM 506 CD LYS A 38 -7.566 -2.455 -9.417 1.00 0.00 C ATOM 507 CE LYS A 38 -8.978 -2.499 -10.004 1.00 0.00 C ATOM 508 NZ LYS A 38 -9.153 -3.708 -10.840 1.00 0.00 N ATOM 0 H LYS A 38 -5.881 -0.852 -7.724 1.00 0.00 H new ATOM 0 HA LYS A 38 -8.259 -0.048 -8.968 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -8.029 -1.252 -6.218 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -9.349 -1.394 -7.363 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.589 -2.650 -7.504 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.150 -3.442 -7.590 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.073 -1.530 -9.717 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.975 -3.277 -9.821 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.713 -2.496 -9.199 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.158 -1.606 -10.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.117 -3.723 -11.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -8.464 -3.695 -11.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.002 -4.557 -10.259 1.00 0.00 H new ATOM 518 N THR A 39 -7.354 1.797 -6.479 1.00 0.00 N ATOM 519 CA THR A 39 -7.649 3.022 -5.756 1.00 0.00 C ATOM 520 C THR A 39 -6.407 3.912 -5.684 1.00 0.00 C ATOM 521 O THR A 39 -6.234 4.809 -6.508 1.00 0.00 O ATOM 522 CB THR A 39 -8.201 2.638 -4.381 1.00 0.00 C ATOM 523 OG1 THR A 39 -7.349 1.582 -3.947 1.00 0.00 O ATOM 524 CG2 THR A 39 -9.585 1.989 -4.467 1.00 0.00 C ATOM 0 H THR A 39 -6.426 1.412 -6.305 1.00 0.00 H new ATOM 0 HA THR A 39 -8.405 3.614 -6.273 1.00 0.00 H new ATOM 0 HB THR A 39 -8.254 3.525 -3.750 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.635 1.274 -3.062 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.931 1.736 -3.465 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.286 2.686 -4.928 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.525 1.083 -5.070 1.00 0.00 H new ATOM 532 N GLY A 40 -5.575 3.633 -4.692 1.00 0.00 N ATOM 533 CA GLY A 40 -4.354 4.397 -4.501 1.00 0.00 C ATOM 534 C GLY A 40 -4.345 5.087 -3.136 1.00 0.00 C ATOM 535 O GLY A 40 -3.908 6.230 -3.017 1.00 0.00 O ATOM 0 H GLY A 40 -5.722 2.888 -4.011 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.491 3.736 -4.584 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.261 5.143 -5.290 1.00 0.00 H new ATOM 539 N CYS A 41 -4.833 4.362 -2.140 1.00 0.00 N ATOM 540 CA CYS A 41 -4.888 4.890 -0.787 1.00 0.00 C ATOM 541 C CYS A 41 -4.834 3.713 0.190 1.00 0.00 C ATOM 542 O CYS A 41 -5.693 2.834 0.155 1.00 0.00 O ATOM 543 CB CYS A 41 -6.128 5.758 -0.568 1.00 0.00 C ATOM 544 SG CYS A 41 -5.708 7.522 -0.811 1.00 0.00 S ATOM 0 H CYS A 41 -5.194 3.414 -2.243 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.033 5.544 -0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.915 5.464 -1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.517 5.604 0.438 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.841 7.633 -1.773 1.00 0.00 H new ATOM 549 N VAL A 42 -3.817 3.735 1.038 1.00 0.00 N ATOM 550 CA VAL A 42 -3.639 2.682 2.023 1.00 0.00 C ATOM 551 C VAL A 42 -4.954 2.469 2.777 1.00 0.00 C ATOM 552 O VAL A 42 -5.462 1.351 2.841 1.00 0.00 O ATOM 553 CB VAL A 42 -2.468 3.021 2.947 1.00 0.00 C ATOM 554 CG1 VAL A 42 -1.146 3.025 2.177 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.696 4.359 3.653 1.00 0.00 C ATOM 0 H VAL A 42 -3.107 4.467 1.063 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.387 1.741 1.535 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.408 2.246 3.711 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.330 3.269 2.857 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.975 2.040 1.743 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.190 3.769 1.382 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.849 4.576 4.304 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.795 5.150 2.910 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.607 4.305 4.249 1.00 0.00 H new ATOM 565 N ASP A 43 -5.466 3.559 3.329 1.00 0.00 N ATOM 566 CA ASP A 43 -6.711 3.506 4.075 1.00 0.00 C ATOM 567 C ASP A 43 -7.750 2.723 3.270 1.00 0.00 C ATOM 568 O ASP A 43 -8.575 2.011 3.841 1.00 0.00 O ATOM 569 CB ASP A 43 -7.265 4.910 4.323 1.00 0.00 C ATOM 570 CG ASP A 43 -8.266 5.017 5.476 1.00 0.00 C ATOM 571 OD1 ASP A 43 -9.097 4.092 5.593 1.00 0.00 O ATOM 572 OD2 ASP A 43 -8.175 6.022 6.215 1.00 0.00 O ATOM 0 H ASP A 43 -5.041 4.485 3.274 1.00 0.00 H new ATOM 0 HA ASP A 43 -6.510 3.024 5.032 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.431 5.583 4.522 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.747 5.261 3.410 1.00 0.00 H new ATOM 576 N LEU A 44 -7.677 2.882 1.957 1.00 0.00 N ATOM 577 CA LEU A 44 -8.602 2.198 1.068 1.00 0.00 C ATOM 578 C LEU A 44 -8.125 0.760 0.851 1.00 0.00 C ATOM 579 O LEU A 44 -8.937 -0.148 0.682 1.00 0.00 O ATOM 580 CB LEU A 44 -8.781 2.988 -0.229 1.00 0.00 C ATOM 581 CG LEU A 44 -9.992 3.922 -0.285 1.00 0.00 C ATOM 582 CD1 LEU A 44 -10.154 4.687 1.030 1.00 0.00 C ATOM 583 CD2 LEU A 44 -9.905 4.862 -1.489 1.00 0.00 C ATOM 0 H LEU A 44 -6.992 3.474 1.487 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.593 2.141 1.519 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -7.882 3.581 -0.397 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.855 2.280 -1.055 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.887 3.314 -0.417 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -11.021 5.344 0.964 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.295 3.980 1.847 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.261 5.283 1.216 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -10.778 5.515 -1.505 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.001 5.467 -1.414 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -9.874 4.275 -2.407 1.00 0.00 H new ATOM 594 N THR A 45 -6.810 0.598 0.864 1.00 0.00 N ATOM 595 CA THR A 45 -6.216 -0.714 0.671 1.00 0.00 C ATOM 596 C THR A 45 -6.421 -1.580 1.915 1.00 0.00 C ATOM 597 O THR A 45 -7.058 -2.630 1.846 1.00 0.00 O ATOM 598 CB THR A 45 -4.744 -0.516 0.305 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.772 0.459 -0.734 1.00 0.00 O ATOM 600 CG2 THR A 45 -4.135 -1.752 -0.361 1.00 0.00 C ATOM 0 H THR A 45 -6.139 1.353 1.005 1.00 0.00 H new ATOM 0 HA THR A 45 -6.700 -1.252 -0.144 1.00 0.00 H new ATOM 0 HB THR A 45 -4.177 -0.270 1.203 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.814 1.355 -0.340 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.089 -1.558 -0.600 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.200 -2.601 0.319 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.681 -1.978 -1.277 1.00 0.00 H new ATOM 608 N ILE A 46 -5.871 -1.109 3.023 1.00 0.00 N ATOM 609 CA ILE A 46 -5.986 -1.828 4.281 1.00 0.00 C ATOM 610 C ILE A 46 -7.405 -2.383 4.418 1.00 0.00 C ATOM 611 O ILE A 46 -7.591 -3.524 4.836 1.00 0.00 O ATOM 612 CB ILE A 46 -5.558 -0.936 5.449 1.00 0.00 C ATOM 613 CG1 ILE A 46 -5.061 -1.777 6.627 1.00 0.00 C ATOM 614 CG2 ILE A 46 -6.688 0.012 5.857 1.00 0.00 C ATOM 615 CD1 ILE A 46 -3.706 -2.413 6.314 1.00 0.00 C ATOM 0 H ILE A 46 -5.344 -0.237 3.077 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.307 -2.681 4.296 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.723 -0.318 5.120 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.976 -1.151 7.515 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -5.788 -2.556 6.855 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.358 0.635 6.689 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -6.954 0.647 5.012 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -7.558 -0.569 6.162 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -3.376 -3.005 7.168 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.800 -3.058 5.440 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.975 -1.630 6.111 1.00 0.00 H new