USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 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 7 THR OG1 : rot 180:sc= 0.094 USER MOD Single : A 16 THR OG1 : rot 176:sc= 0.906 USER MOD Single : A 18 GLN : amide:sc= 0.806 K(o=0.81,f=-0.00018) USER MOD Single : A 27 TYR OH : rot 30:sc= -0.0314 USER MOD Single : A 50 SER OG : rot -89:sc= 1.11 USER MOD Single : A 58 THR OG1 : rot -17:sc= 0.441 USER MOD Single : A 59 TYR OH : rot -140:sc= 1.34 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 11.574 -6.346 2.056 1.00 0.00 N ATOM 84 CA GLU A 6 11.794 -6.599 0.592 1.00 0.00 C ATOM 85 C GLU A 6 11.435 -5.391 -0.309 1.00 0.00 C ATOM 86 O GLU A 6 11.643 -4.264 0.100 1.00 0.00 O ATOM 87 CB GLU A 6 10.968 -7.934 0.239 1.00 0.00 C ATOM 88 CG GLU A 6 9.622 -8.068 1.039 1.00 0.00 C ATOM 89 CD GLU A 6 9.807 -8.380 2.536 1.00 0.00 C ATOM 90 OE1 GLU A 6 10.896 -8.787 2.912 1.00 0.00 O ATOM 91 OE2 GLU A 6 8.841 -8.195 3.259 1.00 0.00 O ATOM 0 HA GLU A 6 12.855 -6.740 0.385 1.00 0.00 H new ATOM 0 HB2 GLU A 6 10.749 -7.945 -0.829 1.00 0.00 H new ATOM 0 HB3 GLU A 6 11.592 -8.803 0.445 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.059 -7.140 0.939 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.020 -8.856 0.587 1.00 0.00 H new ATOM 98 N THR A 7 10.941 -5.649 -1.488 1.00 0.00 N ATOM 99 CA THR A 7 10.552 -4.571 -2.450 1.00 0.00 C ATOM 100 C THR A 7 9.330 -5.067 -3.203 1.00 0.00 C ATOM 101 O THR A 7 8.310 -4.429 -3.159 1.00 0.00 O ATOM 102 CB THR A 7 11.695 -4.307 -3.423 1.00 0.00 C ATOM 103 OG1 THR A 7 12.060 -5.607 -3.889 1.00 0.00 O ATOM 104 CG2 THR A 7 12.945 -3.782 -2.703 1.00 0.00 C ATOM 0 H THR A 7 10.785 -6.594 -1.838 1.00 0.00 H new ATOM 0 HA THR A 7 10.333 -3.640 -1.927 1.00 0.00 H new ATOM 0 HB THR A 7 11.385 -3.588 -4.181 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.798 -5.530 -4.530 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.737 -3.606 -3.431 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.706 -2.848 -2.194 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.280 -4.518 -1.973 1.00 0.00 H new ATOM 112 N LEU A 8 9.471 -6.184 -3.868 1.00 0.00 N ATOM 113 CA LEU A 8 8.347 -6.809 -4.659 1.00 0.00 C ATOM 114 C LEU A 8 7.826 -5.908 -5.800 1.00 0.00 C ATOM 115 O LEU A 8 7.590 -4.737 -5.580 1.00 0.00 O ATOM 116 CB LEU A 8 7.103 -7.119 -3.780 1.00 0.00 C ATOM 117 CG LEU A 8 7.410 -7.921 -2.486 1.00 0.00 C ATOM 118 CD1 LEU A 8 7.352 -6.990 -1.255 1.00 0.00 C ATOM 119 CD2 LEU A 8 6.320 -8.976 -2.280 1.00 0.00 C ATOM 0 H LEU A 8 10.343 -6.712 -3.901 1.00 0.00 H new ATOM 0 HA LEU A 8 8.795 -7.719 -5.059 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.626 -6.179 -3.504 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.383 -7.679 -4.377 1.00 0.00 H new ATOM 0 HG LEU A 8 8.398 -8.370 -2.589 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.569 -7.564 -0.354 1.00 0.00 H new ATOM 0 HD12 LEU A 8 8.089 -6.195 -1.365 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.357 -6.553 -1.176 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.529 -9.543 -1.373 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.351 -8.485 -2.186 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.302 -9.652 -3.135 1.00 0.00 H new ATOM 131 N CYS A 9 7.632 -6.410 -6.999 1.00 0.00 N ATOM 132 CA CYS A 9 7.116 -5.469 -8.065 1.00 0.00 C ATOM 133 C CYS A 9 5.971 -6.029 -8.923 1.00 0.00 C ATOM 134 O CYS A 9 5.786 -7.223 -9.050 1.00 0.00 O ATOM 135 CB CYS A 9 8.243 -5.053 -9.017 1.00 0.00 C ATOM 136 SG CYS A 9 7.770 -3.634 -10.040 1.00 0.00 S ATOM 0 H CYS A 9 7.796 -7.376 -7.283 1.00 0.00 H new ATOM 0 HA CYS A 9 6.724 -4.622 -7.503 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.133 -4.804 -8.440 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.505 -5.893 -9.660 1.00 0.00 H new ATOM 141 N GLY A 10 5.216 -5.125 -9.494 1.00 0.00 N ATOM 142 CA GLY A 10 4.049 -5.498 -10.369 1.00 0.00 C ATOM 143 C GLY A 10 3.227 -6.707 -9.879 1.00 0.00 C ATOM 144 O GLY A 10 2.719 -6.688 -8.777 1.00 0.00 O ATOM 0 H GLY A 10 5.358 -4.120 -9.391 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.386 -4.637 -10.451 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.420 -5.712 -11.371 1.00 0.00 H new ATOM 148 N GLY A 11 3.132 -7.713 -10.718 1.00 0.00 N ATOM 149 CA GLY A 11 2.361 -8.959 -10.384 1.00 0.00 C ATOM 150 C GLY A 11 2.779 -9.564 -9.047 1.00 0.00 C ATOM 151 O GLY A 11 2.016 -10.279 -8.433 1.00 0.00 O ATOM 0 H GLY A 11 3.566 -7.724 -11.641 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.296 -8.727 -10.357 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.507 -9.696 -11.174 1.00 0.00 H new ATOM 155 N GLU A 12 3.977 -9.258 -8.640 1.00 0.00 N ATOM 156 CA GLU A 12 4.502 -9.783 -7.347 1.00 0.00 C ATOM 157 C GLU A 12 4.204 -8.738 -6.265 1.00 0.00 C ATOM 158 O GLU A 12 3.896 -9.060 -5.135 1.00 0.00 O ATOM 159 CB GLU A 12 5.996 -9.997 -7.517 1.00 0.00 C ATOM 160 CG GLU A 12 6.661 -10.480 -6.206 1.00 0.00 C ATOM 161 CD GLU A 12 8.175 -10.345 -6.375 1.00 0.00 C ATOM 162 OE1 GLU A 12 8.582 -9.255 -6.759 1.00 0.00 O ATOM 163 OE2 GLU A 12 8.834 -11.335 -6.116 1.00 0.00 O ATOM 0 H GLU A 12 4.624 -8.659 -9.153 1.00 0.00 H new ATOM 0 HA GLU A 12 4.040 -10.727 -7.058 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.171 -10.730 -8.305 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.462 -9.066 -7.839 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.316 -9.885 -5.360 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.390 -11.515 -5.999 1.00 0.00 H new ATOM 170 N LEU A 13 4.299 -7.491 -6.641 1.00 0.00 N ATOM 171 CA LEU A 13 4.029 -6.424 -5.637 1.00 0.00 C ATOM 172 C LEU A 13 2.581 -6.425 -5.222 1.00 0.00 C ATOM 173 O LEU A 13 2.269 -6.304 -4.054 1.00 0.00 O ATOM 174 CB LEU A 13 4.382 -5.041 -6.208 1.00 0.00 C ATOM 175 CG LEU A 13 3.911 -3.908 -5.248 1.00 0.00 C ATOM 176 CD1 LEU A 13 4.540 -4.172 -3.886 1.00 0.00 C ATOM 177 CD2 LEU A 13 4.491 -2.609 -5.793 1.00 0.00 C ATOM 0 H LEU A 13 4.546 -7.170 -7.577 1.00 0.00 H new ATOM 0 HA LEU A 13 4.651 -6.631 -4.766 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.459 -4.970 -6.361 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.913 -4.915 -7.184 1.00 0.00 H new ATOM 0 HG LEU A 13 2.825 -3.861 -5.169 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.231 -3.396 -3.186 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.214 -5.144 -3.517 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.626 -4.165 -3.979 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.189 -1.779 -5.154 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.579 -2.676 -5.812 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.120 -2.441 -6.804 1.00 0.00 H new ATOM 189 N VAL A 14 1.725 -6.563 -6.195 1.00 0.00 N ATOM 190 CA VAL A 14 0.267 -6.580 -5.901 1.00 0.00 C ATOM 191 C VAL A 14 0.017 -7.652 -4.829 1.00 0.00 C ATOM 192 O VAL A 14 -0.968 -7.580 -4.121 1.00 0.00 O ATOM 193 CB VAL A 14 -0.487 -6.879 -7.237 1.00 0.00 C ATOM 194 CG1 VAL A 14 -0.101 -8.257 -7.777 1.00 0.00 C ATOM 195 CG2 VAL A 14 -2.018 -6.815 -7.062 1.00 0.00 C ATOM 0 H VAL A 14 1.972 -6.665 -7.179 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.097 -5.627 -5.516 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.189 -6.108 -7.947 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.636 -8.446 -8.707 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.972 -8.287 -7.964 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.364 -9.021 -7.045 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.502 -7.029 -8.015 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.331 -7.552 -6.322 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.304 -5.819 -6.725 1.00 0.00 H new ATOM 205 N ASP A 15 0.905 -8.611 -4.715 1.00 0.00 N ATOM 206 CA ASP A 15 0.651 -9.640 -3.675 1.00 0.00 C ATOM 207 C ASP A 15 0.863 -9.041 -2.283 1.00 0.00 C ATOM 208 O ASP A 15 0.189 -9.454 -1.360 1.00 0.00 O ATOM 209 CB ASP A 15 1.592 -10.844 -3.815 1.00 0.00 C ATOM 210 CG ASP A 15 1.088 -11.878 -2.786 1.00 0.00 C ATOM 211 OD1 ASP A 15 -0.020 -12.362 -2.982 1.00 0.00 O ATOM 212 OD2 ASP A 15 1.839 -12.122 -1.858 1.00 0.00 O ATOM 0 H ASP A 15 1.754 -8.720 -5.270 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.378 -9.974 -3.807 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.564 -11.250 -4.826 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.625 -10.561 -3.614 1.00 0.00 H new ATOM 217 N THR A 16 1.758 -8.088 -2.143 1.00 0.00 N ATOM 218 CA THR A 16 1.982 -7.492 -0.778 1.00 0.00 C ATOM 219 C THR A 16 0.599 -7.031 -0.268 1.00 0.00 C ATOM 220 O THR A 16 0.092 -7.448 0.762 1.00 0.00 O ATOM 221 CB THR A 16 3.030 -6.276 -0.879 1.00 0.00 C ATOM 222 OG1 THR A 16 3.415 -5.966 0.462 1.00 0.00 O ATOM 223 CG2 THR A 16 2.447 -4.929 -1.388 1.00 0.00 C ATOM 0 H THR A 16 2.332 -7.703 -2.893 1.00 0.00 H new ATOM 0 HA THR A 16 2.411 -8.211 -0.080 1.00 0.00 H new ATOM 0 HB THR A 16 3.805 -6.612 -1.568 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.102 -5.267 0.452 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.237 -4.179 -1.418 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.038 -5.065 -2.389 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.657 -4.597 -0.715 1.00 0.00 H new ATOM 231 N LEU A 17 -0.014 -6.163 -1.032 1.00 0.00 N ATOM 232 CA LEU A 17 -1.344 -5.675 -0.618 1.00 0.00 C ATOM 233 C LEU A 17 -2.302 -6.849 -0.567 1.00 0.00 C ATOM 234 O LEU A 17 -3.004 -7.003 0.407 1.00 0.00 O ATOM 235 CB LEU A 17 -1.928 -4.750 -1.595 1.00 0.00 C ATOM 236 CG LEU A 17 -1.033 -3.573 -1.939 1.00 0.00 C ATOM 237 CD1 LEU A 17 -1.658 -2.895 -3.085 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.088 -2.563 -0.838 1.00 0.00 C ATOM 0 H LEU A 17 0.348 -5.783 -1.907 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.208 -5.176 0.342 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.157 -5.299 -2.508 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.873 -4.373 -1.204 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.016 -3.922 -2.117 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.052 -2.037 -3.375 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.729 -3.588 -3.923 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.656 -2.557 -2.808 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.445 -1.719 -1.086 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.113 -2.214 -0.715 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.746 -3.019 0.091 1.00 0.00 H new ATOM 250 N GLN A 18 -2.305 -7.639 -1.609 1.00 0.00 N ATOM 251 CA GLN A 18 -3.231 -8.799 -1.625 1.00 0.00 C ATOM 252 C GLN A 18 -3.197 -9.563 -0.317 1.00 0.00 C ATOM 253 O GLN A 18 -4.242 -9.958 0.162 1.00 0.00 O ATOM 254 CB GLN A 18 -2.860 -9.757 -2.766 1.00 0.00 C ATOM 255 CG GLN A 18 -3.994 -10.802 -2.909 1.00 0.00 C ATOM 256 CD GLN A 18 -3.704 -11.732 -4.075 1.00 0.00 C ATOM 257 OE1 GLN A 18 -4.522 -11.921 -4.951 1.00 0.00 O ATOM 258 NE2 GLN A 18 -2.565 -12.344 -4.144 1.00 0.00 N ATOM 0 H GLN A 18 -1.715 -7.531 -2.434 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.237 -8.406 -1.773 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.731 -9.206 -3.698 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.912 -10.251 -2.554 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.086 -11.378 -1.988 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.947 -10.297 -3.065 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.863 -12.199 -3.418 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.369 -12.971 -4.924 1.00 0.00 H new ATOM 267 N PHE A 19 -2.031 -9.756 0.239 1.00 0.00 N ATOM 268 CA PHE A 19 -2.048 -10.509 1.511 1.00 0.00 C ATOM 269 C PHE A 19 -2.581 -9.590 2.610 1.00 0.00 C ATOM 270 O PHE A 19 -3.316 -10.085 3.439 1.00 0.00 O ATOM 271 CB PHE A 19 -0.591 -11.045 1.847 1.00 0.00 C ATOM 272 CG PHE A 19 0.380 -10.007 2.433 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.125 -9.411 3.658 1.00 0.00 C ATOM 274 CD2 PHE A 19 1.520 -9.648 1.742 1.00 0.00 C ATOM 275 CE1 PHE A 19 0.980 -8.477 4.184 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.375 -8.709 2.278 1.00 0.00 C ATOM 277 CZ PHE A 19 2.107 -8.133 3.482 1.00 0.00 C ATOM 0 H PHE A 19 -1.124 -9.445 -0.109 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.700 -11.379 1.432 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.681 -11.871 2.553 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.153 -11.451 0.935 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.763 -9.687 4.208 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.741 -10.100 0.787 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.769 -8.018 5.139 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.267 -8.427 1.737 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.787 -7.399 3.888 1.00 0.00 H new ATOM 287 N VAL A 20 -2.239 -8.313 2.649 1.00 0.00 N ATOM 288 CA VAL A 20 -2.797 -7.500 3.742 1.00 0.00 C ATOM 289 C VAL A 20 -4.172 -6.893 3.429 1.00 0.00 C ATOM 290 O VAL A 20 -5.102 -7.161 4.168 1.00 0.00 O ATOM 291 CB VAL A 20 -1.695 -6.474 4.031 1.00 0.00 C ATOM 292 CG1 VAL A 20 -1.760 -5.178 3.230 1.00 0.00 C ATOM 293 CG2 VAL A 20 -1.701 -6.219 5.483 1.00 0.00 C ATOM 0 H VAL A 20 -1.623 -7.833 1.993 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.032 -8.096 4.624 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.753 -6.909 3.697 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.932 -4.530 3.518 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.690 -5.404 2.166 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.704 -4.672 3.432 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.927 -5.491 5.728 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.674 -5.828 5.780 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.506 -7.149 6.017 1.00 0.00 H new ATOM 303 N CYS A 21 -4.296 -6.107 2.377 1.00 0.00 N ATOM 304 CA CYS A 21 -5.626 -5.511 2.060 1.00 0.00 C ATOM 305 C CYS A 21 -6.713 -6.581 2.113 1.00 0.00 C ATOM 306 O CYS A 21 -7.802 -6.397 2.624 1.00 0.00 O ATOM 307 CB CYS A 21 -5.560 -4.913 0.703 1.00 0.00 C ATOM 308 SG CYS A 21 -7.147 -4.403 0.005 1.00 0.00 S ATOM 0 H CYS A 21 -3.541 -5.860 1.737 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.872 -4.743 2.794 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.902 -4.045 0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.100 -5.635 0.028 1.00 0.00 H new ATOM 313 N GLY A 22 -6.329 -7.694 1.555 1.00 0.00 N ATOM 314 CA GLY A 22 -7.227 -8.876 1.500 1.00 0.00 C ATOM 315 C GLY A 22 -8.436 -8.746 0.566 1.00 0.00 C ATOM 316 O GLY A 22 -8.406 -8.085 -0.456 1.00 0.00 O ATOM 0 H GLY A 22 -5.414 -7.835 1.128 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.641 -9.741 1.189 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.589 -9.082 2.507 1.00 0.00 H new ATOM 320 N ASP A 23 -9.459 -9.425 1.008 1.00 0.00 N ATOM 321 CA ASP A 23 -10.809 -9.551 0.373 1.00 0.00 C ATOM 322 C ASP A 23 -11.534 -8.201 0.264 1.00 0.00 C ATOM 323 O ASP A 23 -12.632 -8.042 0.768 1.00 0.00 O ATOM 324 CB ASP A 23 -11.647 -10.545 1.239 1.00 0.00 C ATOM 325 CG ASP A 23 -10.813 -11.767 1.641 1.00 0.00 C ATOM 326 OD1 ASP A 23 -9.978 -11.565 2.514 1.00 0.00 O ATOM 327 OD2 ASP A 23 -11.058 -12.807 1.062 1.00 0.00 O ATOM 0 H ASP A 23 -9.402 -9.953 1.879 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.689 -9.918 -0.646 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.008 -10.037 2.133 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.525 -10.868 0.680 1.00 0.00 H new ATOM 332 N ARG A 24 -10.922 -7.247 -0.380 1.00 0.00 N ATOM 333 CA ARG A 24 -11.576 -5.909 -0.515 1.00 0.00 C ATOM 334 C ARG A 24 -11.028 -5.305 -1.793 1.00 0.00 C ATOM 335 O ARG A 24 -11.728 -4.791 -2.645 1.00 0.00 O ATOM 336 CB ARG A 24 -11.194 -4.986 0.672 1.00 0.00 C ATOM 337 CG ARG A 24 -10.956 -5.824 1.952 1.00 0.00 C ATOM 338 CD ARG A 24 -10.664 -4.937 3.132 1.00 0.00 C ATOM 339 NE ARG A 24 -11.904 -4.142 3.391 1.00 0.00 N ATOM 340 CZ ARG A 24 -12.643 -4.459 4.413 1.00 0.00 C ATOM 341 NH1 ARG A 24 -13.400 -5.514 4.307 1.00 0.00 N ATOM 342 NH2 ARG A 24 -12.574 -3.710 5.470 1.00 0.00 N ATOM 0 H ARG A 24 -10.004 -7.331 -0.817 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.661 -6.011 -0.528 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.295 -4.421 0.427 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.988 -4.260 0.847 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.835 -6.434 2.160 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.123 -6.509 1.793 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.396 -5.531 4.006 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.820 -4.280 2.922 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.164 -3.368 2.780 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.398 -6.058 3.444 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.994 -5.796 5.087 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.953 -2.901 5.482 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.140 -3.930 6.289 1.00 0.00 H new ATOM 356 N GLY A 25 -9.733 -5.415 -1.845 1.00 0.00 N ATOM 357 CA GLY A 25 -8.985 -4.885 -3.005 1.00 0.00 C ATOM 358 C GLY A 25 -8.452 -3.518 -2.567 1.00 0.00 C ATOM 359 O GLY A 25 -9.030 -2.836 -1.744 1.00 0.00 O ATOM 0 H GLY A 25 -9.159 -5.854 -1.125 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.169 -5.552 -3.282 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.631 -4.792 -3.878 1.00 0.00 H new ATOM 363 N PHE A 26 -7.343 -3.163 -3.135 1.00 0.00 N ATOM 364 CA PHE A 26 -6.639 -1.862 -2.848 1.00 0.00 C ATOM 365 C PHE A 26 -6.823 -0.925 -4.016 1.00 0.00 C ATOM 366 O PHE A 26 -7.324 -1.324 -5.051 1.00 0.00 O ATOM 367 CB PHE A 26 -5.125 -2.122 -2.621 1.00 0.00 C ATOM 368 CG PHE A 26 -4.837 -3.446 -3.300 1.00 0.00 C ATOM 369 CD1 PHE A 26 -4.521 -3.549 -4.621 1.00 0.00 C ATOM 370 CD2 PHE A 26 -4.943 -4.566 -2.539 1.00 0.00 C ATOM 371 CE1 PHE A 26 -4.315 -4.791 -5.160 1.00 0.00 C ATOM 372 CE2 PHE A 26 -4.743 -5.804 -3.055 1.00 0.00 C ATOM 373 CZ PHE A 26 -4.422 -5.930 -4.387 1.00 0.00 C ATOM 0 H PHE A 26 -6.862 -3.742 -3.823 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.062 -1.412 -1.950 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.521 -1.322 -3.048 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.889 -2.166 -1.558 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.434 -2.664 -5.234 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.194 -4.468 -1.493 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.065 -4.881 -6.207 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -4.834 -6.679 -2.429 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.256 -6.905 -4.821 1.00 0.00 H new ATOM 383 N TYR A 27 -6.403 0.291 -3.813 1.00 0.00 N ATOM 384 CA TYR A 27 -6.546 1.288 -4.917 1.00 0.00 C ATOM 385 C TYR A 27 -5.207 1.800 -5.403 1.00 0.00 C ATOM 386 O TYR A 27 -5.114 2.616 -6.297 1.00 0.00 O ATOM 387 CB TYR A 27 -7.396 2.443 -4.409 1.00 0.00 C ATOM 388 CG TYR A 27 -8.824 1.941 -4.094 1.00 0.00 C ATOM 389 CD1 TYR A 27 -9.546 1.221 -5.032 1.00 0.00 C ATOM 390 CD2 TYR A 27 -9.408 2.196 -2.866 1.00 0.00 C ATOM 391 CE1 TYR A 27 -10.816 0.768 -4.748 1.00 0.00 C ATOM 392 CE2 TYR A 27 -10.682 1.742 -2.585 1.00 0.00 C ATOM 393 CZ TYR A 27 -11.390 1.025 -3.525 1.00 0.00 C ATOM 394 OH TYR A 27 -12.654 0.561 -3.236 1.00 0.00 O ATOM 0 H TYR A 27 -5.976 0.636 -2.953 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.023 0.801 -5.768 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.946 2.872 -3.514 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.435 3.235 -5.157 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.108 1.012 -5.997 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.863 2.755 -2.120 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.364 0.207 -5.491 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.126 1.950 -1.623 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.817 -0.271 -3.728 1.00 0.00 H new ATOM 635 N ILE A 42 1.483 2.963 -4.658 1.00 0.00 N ATOM 636 CA ILE A 42 2.213 1.690 -4.608 1.00 0.00 C ATOM 637 C ILE A 42 3.480 1.694 -5.492 1.00 0.00 C ATOM 638 O ILE A 42 4.216 2.651 -5.507 1.00 0.00 O ATOM 639 CB ILE A 42 1.097 0.693 -5.015 1.00 0.00 C ATOM 640 CG1 ILE A 42 1.369 -0.646 -4.465 1.00 0.00 C ATOM 641 CG2 ILE A 42 0.862 0.624 -6.556 1.00 0.00 C ATOM 642 CD1 ILE A 42 1.157 -0.580 -2.965 1.00 0.00 C ATOM 0 HA ILE A 42 2.654 1.438 -3.643 1.00 0.00 H new ATOM 0 HB ILE A 42 0.172 1.074 -4.583 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.705 -1.385 -4.913 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.389 -0.953 -4.694 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.069 -0.092 -6.771 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.572 1.608 -6.924 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.780 0.307 -7.050 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.351 -1.559 -2.527 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.839 0.153 -2.533 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.128 -0.286 -2.755 1.00 0.00 H new ATOM 654 N VAL A 43 3.715 0.623 -6.198 1.00 0.00 N ATOM 655 CA VAL A 43 4.903 0.484 -7.107 1.00 0.00 C ATOM 656 C VAL A 43 6.082 1.342 -6.710 1.00 0.00 C ATOM 657 O VAL A 43 6.906 0.849 -5.968 1.00 0.00 O ATOM 658 CB VAL A 43 4.471 0.814 -8.569 1.00 0.00 C ATOM 659 CG1 VAL A 43 3.815 -0.457 -9.105 1.00 0.00 C ATOM 660 CG2 VAL A 43 3.444 1.997 -8.653 1.00 0.00 C ATOM 0 H VAL A 43 3.110 -0.198 -6.185 1.00 0.00 H new ATOM 0 HA VAL A 43 5.243 -0.548 -7.025 1.00 0.00 H new ATOM 0 HB VAL A 43 5.342 1.127 -9.144 1.00 0.00 H new ATOM 0 HG11 VAL A 43 3.488 -0.292 -10.132 1.00 0.00 H new ATOM 0 HG12 VAL A 43 4.534 -1.276 -9.080 1.00 0.00 H new ATOM 0 HG13 VAL A 43 2.954 -0.711 -8.486 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.182 2.178 -9.695 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.545 1.739 -8.093 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.890 2.897 -8.229 1.00 0.00 H new ATOM 670 N GLU A 44 6.157 2.561 -7.182 1.00 0.00 N ATOM 671 CA GLU A 44 7.304 3.420 -6.797 1.00 0.00 C ATOM 672 C GLU A 44 7.653 3.214 -5.317 1.00 0.00 C ATOM 673 O GLU A 44 8.813 3.105 -4.978 1.00 0.00 O ATOM 674 CB GLU A 44 6.961 4.899 -7.072 1.00 0.00 C ATOM 675 CG GLU A 44 7.392 5.202 -8.539 1.00 0.00 C ATOM 676 CD GLU A 44 7.051 6.649 -8.960 1.00 0.00 C ATOM 677 OE1 GLU A 44 7.240 7.521 -8.121 1.00 0.00 O ATOM 678 OE2 GLU A 44 6.629 6.801 -10.098 1.00 0.00 O ATOM 0 H GLU A 44 5.478 2.990 -7.811 1.00 0.00 H new ATOM 0 HA GLU A 44 8.173 3.142 -7.393 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.894 5.079 -6.939 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.484 5.552 -6.374 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.465 5.039 -8.642 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.897 4.503 -9.213 1.00 0.00 H new ATOM 685 N GLU A 45 6.690 3.144 -4.439 1.00 0.00 N ATOM 686 CA GLU A 45 7.104 2.940 -3.026 1.00 0.00 C ATOM 687 C GLU A 45 7.527 1.488 -2.747 1.00 0.00 C ATOM 688 O GLU A 45 8.549 1.305 -2.131 1.00 0.00 O ATOM 689 CB GLU A 45 5.963 3.297 -2.080 1.00 0.00 C ATOM 690 CG GLU A 45 4.945 2.160 -2.116 1.00 0.00 C ATOM 691 CD GLU A 45 3.670 2.479 -1.381 1.00 0.00 C ATOM 692 OE1 GLU A 45 3.375 3.652 -1.244 1.00 0.00 O ATOM 693 OE2 GLU A 45 3.059 1.514 -0.991 1.00 0.00 O ATOM 0 H GLU A 45 5.689 3.215 -4.623 1.00 0.00 H new ATOM 0 HA GLU A 45 7.961 3.592 -2.857 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.339 3.440 -1.067 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.497 4.235 -2.382 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.709 1.926 -3.154 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.393 1.266 -1.681 1.00 0.00 H new ATOM 700 N CYS A 46 6.798 0.480 -3.159 1.00 0.00 N ATOM 701 CA CYS A 46 7.283 -0.896 -2.829 1.00 0.00 C ATOM 702 C CYS A 46 8.155 -1.368 -3.979 1.00 0.00 C ATOM 703 O CYS A 46 9.292 -1.724 -3.758 1.00 0.00 O ATOM 704 CB CYS A 46 6.069 -1.813 -2.611 1.00 0.00 C ATOM 705 SG CYS A 46 6.353 -3.450 -1.895 1.00 0.00 S ATOM 0 H CYS A 46 5.927 0.542 -3.686 1.00 0.00 H new ATOM 0 HA CYS A 46 7.874 -0.910 -1.913 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.365 -1.286 -1.968 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.579 -1.951 -3.575 1.00 0.00 H new ATOM 710 N CYS A 47 7.622 -1.352 -5.180 1.00 0.00 N ATOM 711 CA CYS A 47 8.427 -1.805 -6.359 1.00 0.00 C ATOM 712 C CYS A 47 9.737 -1.001 -6.389 1.00 0.00 C ATOM 713 O CYS A 47 10.778 -1.620 -6.485 1.00 0.00 O ATOM 714 CB CYS A 47 7.697 -1.573 -7.715 1.00 0.00 C ATOM 715 SG CYS A 47 8.652 -2.026 -9.189 1.00 0.00 S ATOM 0 H CYS A 47 6.672 -1.047 -5.393 1.00 0.00 H new ATOM 0 HA CYS A 47 8.596 -2.876 -6.246 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.769 -2.144 -7.713 1.00 0.00 H new ATOM 0 HB3 CYS A 47 7.423 -0.520 -7.787 1.00 0.00 H new ATOM 720 N PHE A 48 9.721 0.318 -6.322 1.00 0.00 N ATOM 721 CA PHE A 48 11.006 1.029 -6.348 1.00 0.00 C ATOM 722 C PHE A 48 11.548 1.163 -4.915 1.00 0.00 C ATOM 723 O PHE A 48 12.729 0.920 -4.764 1.00 0.00 O ATOM 724 CB PHE A 48 10.732 2.350 -6.988 1.00 0.00 C ATOM 725 CG PHE A 48 10.851 2.364 -8.519 1.00 0.00 C ATOM 726 CD1 PHE A 48 10.339 1.329 -9.282 1.00 0.00 C ATOM 727 CD2 PHE A 48 11.457 3.429 -9.155 1.00 0.00 C ATOM 728 CE1 PHE A 48 10.431 1.357 -10.656 1.00 0.00 C ATOM 729 CE2 PHE A 48 11.550 3.458 -10.531 1.00 0.00 C ATOM 730 CZ PHE A 48 11.038 2.425 -11.283 1.00 0.00 C ATOM 0 H PHE A 48 8.887 0.901 -6.253 1.00 0.00 H new ATOM 0 HA PHE A 48 11.773 0.499 -6.914 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.726 2.669 -6.713 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.423 3.086 -6.578 1.00 0.00 H new ATOM 0 HD1 PHE A 48 9.863 0.491 -8.795 1.00 0.00 H new ATOM 0 HD2 PHE A 48 11.860 4.244 -8.572 1.00 0.00 H new ATOM 0 HE1 PHE A 48 10.028 0.544 -11.242 1.00 0.00 H new ATOM 0 HE2 PHE A 48 12.026 4.295 -11.020 1.00 0.00 H new ATOM 0 HZ PHE A 48 11.111 2.451 -12.360 1.00 0.00 H new ATOM 740 N ARG A 49 10.784 1.545 -3.907 1.00 0.00 N ATOM 741 CA ARG A 49 11.466 1.611 -2.563 1.00 0.00 C ATOM 742 C ARG A 49 11.205 0.214 -1.992 1.00 0.00 C ATOM 743 O ARG A 49 11.558 -0.776 -2.601 1.00 0.00 O ATOM 744 CB ARG A 49 10.840 2.803 -1.720 1.00 0.00 C ATOM 745 CG ARG A 49 10.744 4.041 -2.639 1.00 0.00 C ATOM 746 CD ARG A 49 9.848 5.080 -1.970 1.00 0.00 C ATOM 747 NE ARG A 49 10.693 5.797 -0.978 1.00 0.00 N ATOM 748 CZ ARG A 49 10.819 7.074 -1.141 1.00 0.00 C ATOM 749 NH1 ARG A 49 11.370 7.433 -2.260 1.00 0.00 N ATOM 750 NH2 ARG A 49 10.392 7.870 -0.211 1.00 0.00 N ATOM 0 H ARG A 49 9.796 1.796 -3.944 1.00 0.00 H new ATOM 0 HA ARG A 49 12.534 1.827 -2.576 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.853 2.528 -1.347 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.460 3.021 -0.851 1.00 0.00 H new ATOM 0 HG2 ARG A 49 11.736 4.456 -2.818 1.00 0.00 H new ATOM 0 HG3 ARG A 49 10.336 3.760 -3.610 1.00 0.00 H new ATOM 0 HD2 ARG A 49 9.443 5.774 -2.707 1.00 0.00 H new ATOM 0 HD3 ARG A 49 8.999 4.602 -1.482 1.00 0.00 H new ATOM 0 HE ARG A 49 11.150 5.307 -0.209 1.00 0.00 H new ATOM 0 HH11 ARG A 49 11.667 6.726 -2.932 1.00 0.00 H new ATOM 0 HH12 ARG A 49 11.506 8.422 -2.467 1.00 0.00 H new ATOM 0 HH21 ARG A 49 9.965 7.486 0.632 1.00 0.00 H new ATOM 0 HH22 ARG A 49 10.483 8.880 -0.322 1.00 0.00 H new ATOM 764 N SER A 50 10.603 0.184 -0.846 1.00 0.00 N ATOM 765 CA SER A 50 10.260 -1.099 -0.155 1.00 0.00 C ATOM 766 C SER A 50 8.877 -1.023 0.502 1.00 0.00 C ATOM 767 O SER A 50 8.325 0.047 0.690 1.00 0.00 O ATOM 768 CB SER A 50 11.302 -1.414 0.932 1.00 0.00 C ATOM 769 OG SER A 50 12.463 -1.704 0.169 1.00 0.00 O ATOM 0 H SER A 50 10.321 1.020 -0.335 1.00 0.00 H new ATOM 0 HA SER A 50 10.255 -1.885 -0.910 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.458 -0.569 1.602 1.00 0.00 H new ATOM 0 HB3 SER A 50 11.001 -2.260 1.550 1.00 0.00 H new ATOM 0 HG SER A 50 12.480 -2.659 -0.050 1.00 0.00 H new ATOM 775 N CYS A 51 8.367 -2.185 0.827 1.00 0.00 N ATOM 776 CA CYS A 51 7.027 -2.325 1.480 1.00 0.00 C ATOM 777 C CYS A 51 7.209 -2.251 2.991 1.00 0.00 C ATOM 778 O CYS A 51 8.065 -2.927 3.517 1.00 0.00 O ATOM 779 CB CYS A 51 6.416 -3.672 1.097 1.00 0.00 C ATOM 780 SG CYS A 51 5.213 -3.637 -0.245 1.00 0.00 S ATOM 0 H CYS A 51 8.841 -3.073 0.661 1.00 0.00 H new ATOM 0 HA CYS A 51 6.363 -1.526 1.151 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.223 -4.349 0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 51 5.935 -4.095 1.979 1.00 0.00 H new ATOM 785 N ASP A 52 6.403 -1.449 3.631 1.00 0.00 N ATOM 786 CA ASP A 52 6.490 -1.283 5.123 1.00 0.00 C ATOM 787 C ASP A 52 5.272 -1.880 5.845 1.00 0.00 C ATOM 788 O ASP A 52 5.002 -1.626 7.001 1.00 0.00 O ATOM 789 CB ASP A 52 6.593 0.206 5.387 1.00 0.00 C ATOM 790 CG ASP A 52 7.187 0.435 6.774 1.00 0.00 C ATOM 791 OD1 ASP A 52 8.389 0.240 6.857 1.00 0.00 O ATOM 792 OD2 ASP A 52 6.412 0.791 7.645 1.00 0.00 O ATOM 0 H ASP A 52 5.676 -0.891 3.183 1.00 0.00 H new ATOM 0 HA ASP A 52 7.357 -1.819 5.509 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.218 0.678 4.629 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.608 0.667 5.321 1.00 0.00 H new ATOM 797 N LEU A 53 4.549 -2.677 5.119 1.00 0.00 N ATOM 798 CA LEU A 53 3.316 -3.354 5.640 1.00 0.00 C ATOM 799 C LEU A 53 2.256 -2.278 5.911 1.00 0.00 C ATOM 800 O LEU A 53 1.334 -2.150 5.136 1.00 0.00 O ATOM 801 CB LEU A 53 3.636 -4.135 6.961 1.00 0.00 C ATOM 802 CG LEU A 53 2.675 -5.347 7.152 1.00 0.00 C ATOM 803 CD1 LEU A 53 1.190 -4.998 6.969 1.00 0.00 C ATOM 804 CD2 LEU A 53 2.986 -6.429 6.125 1.00 0.00 C ATOM 0 H LEU A 53 4.764 -2.901 4.147 1.00 0.00 H new ATOM 0 HA LEU A 53 2.949 -4.070 4.905 1.00 0.00 H new ATOM 0 HB2 LEU A 53 4.667 -4.487 6.937 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.549 -3.462 7.814 1.00 0.00 H new ATOM 0 HG LEU A 53 2.838 -5.677 8.178 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.585 -5.892 7.118 1.00 0.00 H new ATOM 0 HD12 LEU A 53 0.902 -4.240 7.697 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.028 -4.614 5.962 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.309 -7.271 6.267 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.857 -6.025 5.121 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.015 -6.765 6.251 1.00 0.00 H new ATOM 816 N ALA A 54 2.411 -1.532 6.975 1.00 0.00 N ATOM 817 CA ALA A 54 1.445 -0.439 7.363 1.00 0.00 C ATOM 818 C ALA A 54 0.883 0.295 6.132 1.00 0.00 C ATOM 819 O ALA A 54 -0.275 0.669 6.068 1.00 0.00 O ATOM 820 CB ALA A 54 2.188 0.553 8.272 1.00 0.00 C ATOM 0 H ALA A 54 3.195 -1.634 7.619 1.00 0.00 H new ATOM 0 HA ALA A 54 0.597 -0.884 7.883 1.00 0.00 H new ATOM 0 HB1 ALA A 54 1.510 1.354 8.567 1.00 0.00 H new ATOM 0 HB2 ALA A 54 2.545 0.034 9.162 1.00 0.00 H new ATOM 0 HB3 ALA A 54 3.036 0.975 7.733 1.00 0.00 H new ATOM 826 N LEU A 55 1.780 0.458 5.200 1.00 0.00 N ATOM 827 CA LEU A 55 1.549 1.112 3.914 1.00 0.00 C ATOM 828 C LEU A 55 0.461 0.338 3.164 1.00 0.00 C ATOM 829 O LEU A 55 -0.616 0.790 2.817 1.00 0.00 O ATOM 830 CB LEU A 55 2.889 1.054 3.207 1.00 0.00 C ATOM 831 CG LEU A 55 3.863 2.200 3.485 1.00 0.00 C ATOM 832 CD1 LEU A 55 5.151 1.896 2.668 1.00 0.00 C ATOM 833 CD2 LEU A 55 3.239 3.535 3.059 1.00 0.00 C ATOM 0 H LEU A 55 2.739 0.129 5.308 1.00 0.00 H new ATOM 0 HA LEU A 55 1.204 2.143 3.993 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.377 0.119 3.480 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.706 1.016 2.133 1.00 0.00 H new ATOM 0 HG LEU A 55 4.095 2.280 4.547 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.882 2.688 2.832 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.570 0.943 2.991 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.905 1.844 1.607 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.940 4.345 3.261 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.013 3.507 1.993 1.00 0.00 H new ATOM 0 HD23 LEU A 55 2.320 3.702 3.620 1.00 0.00 H new ATOM 845 N LEU A 56 0.846 -0.882 2.961 1.00 0.00 N ATOM 846 CA LEU A 56 -0.005 -1.838 2.247 1.00 0.00 C ATOM 847 C LEU A 56 -1.301 -1.981 3.001 1.00 0.00 C ATOM 848 O LEU A 56 -2.332 -2.128 2.372 1.00 0.00 O ATOM 849 CB LEU A 56 0.758 -3.161 2.155 1.00 0.00 C ATOM 850 CG LEU A 56 2.148 -3.012 1.441 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.159 -2.002 0.255 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.333 -2.824 2.403 1.00 0.00 C ATOM 0 H LEU A 56 1.741 -1.260 3.272 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.243 -1.503 1.237 1.00 0.00 H new ATOM 0 HB2 LEU A 56 0.911 -3.558 3.159 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.152 -3.888 1.614 1.00 0.00 H new ATOM 0 HG LEU A 56 2.304 -3.988 0.980 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.158 -1.962 -0.180 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.446 -2.324 -0.504 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.881 -1.012 0.617 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.255 -2.729 1.830 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.180 -1.923 2.997 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.405 -3.687 3.065 1.00 0.00 H new ATOM 864 N GLU A 57 -1.241 -1.932 4.309 1.00 0.00 N ATOM 865 CA GLU A 57 -2.519 -2.069 5.062 1.00 0.00 C ATOM 866 C GLU A 57 -3.434 -0.904 4.620 1.00 0.00 C ATOM 867 O GLU A 57 -4.582 -1.086 4.261 1.00 0.00 O ATOM 868 CB GLU A 57 -2.287 -1.967 6.591 1.00 0.00 C ATOM 869 CG GLU A 57 -1.204 -2.969 6.967 1.00 0.00 C ATOM 870 CD GLU A 57 -1.329 -3.426 8.425 1.00 0.00 C ATOM 871 OE1 GLU A 57 -0.801 -2.717 9.265 1.00 0.00 O ATOM 872 OE2 GLU A 57 -1.946 -4.467 8.593 1.00 0.00 O ATOM 0 H GLU A 57 -0.397 -1.808 4.868 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.963 -3.042 4.854 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -1.984 -0.956 6.864 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.209 -2.180 7.132 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.267 -3.835 6.308 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -0.223 -2.520 6.810 1.00 0.00 H new ATOM 879 N THR A 58 -2.867 0.284 4.659 1.00 0.00 N ATOM 880 CA THR A 58 -3.626 1.513 4.258 1.00 0.00 C ATOM 881 C THR A 58 -3.851 1.613 2.731 1.00 0.00 C ATOM 882 O THR A 58 -4.631 2.458 2.322 1.00 0.00 O ATOM 883 CB THR A 58 -2.848 2.800 4.830 1.00 0.00 C ATOM 884 OG1 THR A 58 -3.484 3.982 4.361 1.00 0.00 O ATOM 885 CG2 THR A 58 -1.444 3.014 4.299 1.00 0.00 C ATOM 0 H THR A 58 -1.905 0.453 4.954 1.00 0.00 H new ATOM 0 HA THR A 58 -4.626 1.460 4.689 1.00 0.00 H new ATOM 0 HB THR A 58 -2.843 2.621 5.905 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.058 3.764 3.598 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.016 3.908 4.752 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.826 2.151 4.546 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.479 3.137 3.217 1.00 0.00 H new ATOM 893 N TYR A 59 -3.204 0.804 1.920 1.00 0.00 N ATOM 894 CA TYR A 59 -3.463 0.925 0.433 1.00 0.00 C ATOM 895 C TYR A 59 -4.784 0.257 0.005 1.00 0.00 C ATOM 896 O TYR A 59 -5.297 0.516 -1.076 1.00 0.00 O ATOM 897 CB TYR A 59 -2.273 0.303 -0.327 1.00 0.00 C ATOM 898 CG TYR A 59 -1.350 1.473 -0.681 1.00 0.00 C ATOM 899 CD1 TYR A 59 -1.707 2.309 -1.707 1.00 0.00 C ATOM 900 CD2 TYR A 59 -0.191 1.739 0.007 1.00 0.00 C ATOM 901 CE1 TYR A 59 -0.919 3.386 -2.027 1.00 0.00 C ATOM 902 CE2 TYR A 59 0.591 2.818 -0.318 1.00 0.00 C ATOM 903 CZ TYR A 59 0.228 3.653 -1.343 1.00 0.00 C ATOM 904 OH TYR A 59 0.980 4.751 -1.691 1.00 0.00 O ATOM 0 H TYR A 59 -2.532 0.090 2.201 1.00 0.00 H new ATOM 0 HA TYR A 59 -3.561 1.983 0.189 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -1.755 -0.431 0.290 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.610 -0.216 -1.225 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -2.612 2.119 -2.266 1.00 0.00 H new ATOM 0 HD2 TYR A 59 0.109 1.089 0.816 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -1.215 4.035 -2.838 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.498 3.011 0.236 1.00 0.00 H new ATOM 0 HH TYR A 59 1.932 4.522 -1.650 1.00 0.00 H new ATOM 914 N CYS A 60 -5.251 -0.598 0.881 1.00 0.00 N ATOM 915 CA CYS A 60 -6.519 -1.352 0.695 1.00 0.00 C ATOM 916 C CYS A 60 -7.767 -0.462 0.565 1.00 0.00 C ATOM 917 O CYS A 60 -7.723 0.733 0.766 1.00 0.00 O ATOM 918 CB CYS A 60 -6.717 -2.253 1.878 1.00 0.00 C ATOM 919 SG CYS A 60 -7.972 -3.520 1.618 1.00 0.00 S ATOM 0 H CYS A 60 -4.776 -0.810 1.759 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.417 -1.900 -0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -5.770 -2.736 2.119 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -6.996 -1.649 2.741 1.00 0.00 H new ATOM 924 N ALA A 61 -8.866 -1.093 0.236 1.00 0.00 N ATOM 925 CA ALA A 61 -10.174 -0.377 0.075 1.00 0.00 C ATOM 926 C ALA A 61 -10.967 -0.344 1.390 1.00 0.00 C ATOM 927 O ALA A 61 -12.094 0.107 1.426 1.00 0.00 O ATOM 928 CB ALA A 61 -11.027 -1.085 -0.980 1.00 0.00 C ATOM 0 H ALA A 61 -8.915 -2.098 0.068 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.950 0.645 -0.230 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -11.976 -0.560 -1.093 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -10.498 -1.088 -1.933 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -11.215 -2.112 -0.667 1.00 0.00 H new