USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=7 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 57:sc= 0.519 USER MOD Single : A 16 THR OG1 : rot -64:sc= 0.293! USER MOD Single : A 18 GLN :FLIP amide:sc= -0.762 F(o=-3.7,f=-0.76) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0.116 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot -124:sc= 0.486 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 8.717 -7.255 2.228 1.00 0.00 N ATOM 84 CA GLU A 6 9.461 -7.796 1.065 1.00 0.00 C ATOM 85 C GLU A 6 9.312 -6.723 -0.021 1.00 0.00 C ATOM 86 O GLU A 6 8.223 -6.262 -0.288 1.00 0.00 O ATOM 87 CB GLU A 6 8.818 -9.134 0.628 1.00 0.00 C ATOM 88 CG GLU A 6 7.266 -9.129 0.828 1.00 0.00 C ATOM 89 CD GLU A 6 6.769 -9.419 2.269 1.00 0.00 C ATOM 90 OE1 GLU A 6 7.571 -9.556 3.176 1.00 0.00 O ATOM 91 OE2 GLU A 6 5.562 -9.484 2.437 1.00 0.00 O ATOM 0 HA GLU A 6 10.510 -8.002 1.278 1.00 0.00 H new ATOM 0 HB2 GLU A 6 9.048 -9.322 -0.421 1.00 0.00 H new ATOM 0 HB3 GLU A 6 9.255 -9.951 1.202 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.882 -8.156 0.521 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.830 -9.870 0.158 1.00 0.00 H new ATOM 98 N THR A 7 10.389 -6.344 -0.638 1.00 0.00 N ATOM 99 CA THR A 7 10.321 -5.287 -1.705 1.00 0.00 C ATOM 100 C THR A 7 10.153 -5.876 -3.091 1.00 0.00 C ATOM 101 O THR A 7 10.969 -5.730 -3.986 1.00 0.00 O ATOM 102 CB THR A 7 11.593 -4.432 -1.650 1.00 0.00 C ATOM 103 OG1 THR A 7 12.658 -5.315 -1.982 1.00 0.00 O ATOM 104 CG2 THR A 7 11.878 -4.035 -0.207 1.00 0.00 C ATOM 0 H THR A 7 11.322 -6.715 -0.457 1.00 0.00 H new ATOM 0 HA THR A 7 9.442 -4.672 -1.510 1.00 0.00 H new ATOM 0 HB THR A 7 11.492 -3.559 -2.295 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.490 -5.714 -2.861 1.00 0.00 H new ATOM 0 HG21 THR A 7 12.782 -3.427 -0.169 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.038 -3.461 0.185 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.018 -4.932 0.396 1.00 0.00 H new ATOM 112 N LEU A 8 9.056 -6.549 -3.184 1.00 0.00 N ATOM 113 CA LEU A 8 8.689 -7.208 -4.462 1.00 0.00 C ATOM 114 C LEU A 8 8.235 -6.082 -5.429 1.00 0.00 C ATOM 115 O LEU A 8 8.276 -4.919 -5.078 1.00 0.00 O ATOM 116 CB LEU A 8 7.577 -8.213 -4.133 1.00 0.00 C ATOM 117 CG LEU A 8 6.209 -7.539 -3.853 1.00 0.00 C ATOM 118 CD1 LEU A 8 5.223 -8.634 -3.479 1.00 0.00 C ATOM 119 CD2 LEU A 8 6.246 -6.504 -2.707 1.00 0.00 C ATOM 0 H LEU A 8 8.387 -6.676 -2.425 1.00 0.00 H new ATOM 0 HA LEU A 8 9.503 -7.752 -4.941 1.00 0.00 H new ATOM 0 HB2 LEU A 8 7.468 -8.910 -4.964 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.871 -8.799 -3.262 1.00 0.00 H new ATOM 0 HG LEU A 8 5.921 -6.998 -4.754 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.248 -8.192 -3.275 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.135 -9.342 -4.303 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.578 -9.155 -2.590 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.253 -6.076 -2.571 1.00 0.00 H new ATOM 0 HD22 LEU A 8 6.560 -6.993 -1.785 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.952 -5.711 -2.955 1.00 0.00 H new ATOM 131 N CYS A 9 7.806 -6.417 -6.622 1.00 0.00 N ATOM 132 CA CYS A 9 7.365 -5.331 -7.562 1.00 0.00 C ATOM 133 C CYS A 9 6.248 -5.775 -8.514 1.00 0.00 C ATOM 134 O CYS A 9 5.894 -6.936 -8.609 1.00 0.00 O ATOM 135 CB CYS A 9 8.560 -4.838 -8.423 1.00 0.00 C ATOM 136 SG CYS A 9 8.182 -3.553 -9.645 1.00 0.00 S ATOM 0 H CYS A 9 7.741 -7.369 -6.982 1.00 0.00 H new ATOM 0 HA CYS A 9 6.980 -4.531 -6.929 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.332 -4.459 -7.754 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.984 -5.695 -8.946 1.00 0.00 H new ATOM 141 N GLY A 10 5.722 -4.780 -9.176 1.00 0.00 N ATOM 142 CA GLY A 10 4.622 -4.953 -10.178 1.00 0.00 C ATOM 143 C GLY A 10 3.538 -5.940 -9.760 1.00 0.00 C ATOM 144 O GLY A 10 2.877 -5.731 -8.761 1.00 0.00 O ATOM 0 H GLY A 10 6.022 -3.812 -9.059 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.161 -3.983 -10.364 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.055 -5.286 -11.121 1.00 0.00 H new ATOM 148 N GLY A 11 3.381 -6.986 -10.533 1.00 0.00 N ATOM 149 CA GLY A 11 2.341 -8.018 -10.216 1.00 0.00 C ATOM 150 C GLY A 11 2.494 -8.483 -8.773 1.00 0.00 C ATOM 151 O GLY A 11 1.559 -8.477 -8.001 1.00 0.00 O ATOM 0 H GLY A 11 3.929 -7.172 -11.373 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.345 -7.602 -10.370 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.440 -8.866 -10.893 1.00 0.00 H new ATOM 155 N GLU A 12 3.695 -8.864 -8.453 1.00 0.00 N ATOM 156 CA GLU A 12 3.981 -9.345 -7.072 1.00 0.00 C ATOM 157 C GLU A 12 3.542 -8.262 -6.078 1.00 0.00 C ATOM 158 O GLU A 12 2.835 -8.486 -5.115 1.00 0.00 O ATOM 159 CB GLU A 12 5.488 -9.606 -6.975 1.00 0.00 C ATOM 160 CG GLU A 12 5.762 -11.039 -6.475 1.00 0.00 C ATOM 161 CD GLU A 12 7.276 -11.344 -6.451 1.00 0.00 C ATOM 162 OE1 GLU A 12 8.074 -10.432 -6.620 1.00 0.00 O ATOM 163 OE2 GLU A 12 7.554 -12.515 -6.267 1.00 0.00 O ATOM 0 H GLU A 12 4.494 -8.864 -9.087 1.00 0.00 H new ATOM 0 HA GLU A 12 3.441 -10.263 -6.841 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.951 -9.461 -7.951 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.944 -8.885 -6.296 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.348 -11.163 -5.474 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.255 -11.755 -7.121 1.00 0.00 H new ATOM 170 N LEU A 13 3.990 -7.072 -6.359 1.00 0.00 N ATOM 171 CA LEU A 13 3.646 -5.924 -5.474 1.00 0.00 C ATOM 172 C LEU A 13 2.122 -5.771 -5.316 1.00 0.00 C ATOM 173 O LEU A 13 1.644 -5.532 -4.218 1.00 0.00 O ATOM 174 CB LEU A 13 4.382 -4.722 -6.113 1.00 0.00 C ATOM 175 CG LEU A 13 3.977 -3.371 -5.552 1.00 0.00 C ATOM 176 CD1 LEU A 13 5.096 -2.391 -5.831 1.00 0.00 C ATOM 177 CD2 LEU A 13 2.799 -2.882 -6.330 1.00 0.00 C ATOM 0 H LEU A 13 4.578 -6.844 -7.161 1.00 0.00 H new ATOM 0 HA LEU A 13 3.970 -6.045 -4.440 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.455 -4.853 -5.974 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.196 -4.727 -7.187 1.00 0.00 H new ATOM 0 HG LEU A 13 3.761 -3.455 -4.487 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.828 -1.411 -5.437 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.011 -2.737 -5.351 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.256 -2.318 -6.907 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.487 -1.911 -5.946 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.071 -2.786 -7.381 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.978 -3.592 -6.231 1.00 0.00 H new ATOM 189 N VAL A 14 1.360 -5.899 -6.371 1.00 0.00 N ATOM 190 CA VAL A 14 -0.101 -5.749 -6.124 1.00 0.00 C ATOM 191 C VAL A 14 -0.472 -7.005 -5.306 1.00 0.00 C ATOM 192 O VAL A 14 -1.247 -6.896 -4.372 1.00 0.00 O ATOM 193 CB VAL A 14 -0.881 -5.645 -7.497 1.00 0.00 C ATOM 194 CG1 VAL A 14 -0.590 -6.760 -8.481 1.00 0.00 C ATOM 195 CG2 VAL A 14 -2.382 -5.612 -7.213 1.00 0.00 C ATOM 0 H VAL A 14 1.658 -6.088 -7.328 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.367 -4.840 -5.584 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.531 -4.728 -7.972 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.170 -6.603 -9.391 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.473 -6.763 -8.724 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.863 -7.717 -8.037 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.929 -5.540 -8.153 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.674 -6.524 -6.692 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.616 -4.748 -6.591 1.00 0.00 H new ATOM 205 N ASP A 15 0.074 -8.154 -5.629 1.00 0.00 N ATOM 206 CA ASP A 15 -0.279 -9.374 -4.827 1.00 0.00 C ATOM 207 C ASP A 15 0.043 -9.063 -3.342 1.00 0.00 C ATOM 208 O ASP A 15 -0.627 -9.515 -2.431 1.00 0.00 O ATOM 209 CB ASP A 15 0.557 -10.606 -5.305 1.00 0.00 C ATOM 210 CG ASP A 15 0.191 -11.055 -6.728 1.00 0.00 C ATOM 211 OD1 ASP A 15 -1.005 -11.163 -6.945 1.00 0.00 O ATOM 212 OD2 ASP A 15 1.117 -11.266 -7.500 1.00 0.00 O ATOM 0 H ASP A 15 0.733 -8.301 -6.393 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.334 -9.617 -4.954 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.617 -10.356 -5.269 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.401 -11.435 -4.615 1.00 0.00 H new ATOM 217 N THR A 16 1.069 -8.285 -3.126 1.00 0.00 N ATOM 218 CA THR A 16 1.473 -7.910 -1.732 1.00 0.00 C ATOM 219 C THR A 16 0.257 -7.360 -0.938 1.00 0.00 C ATOM 220 O THR A 16 -0.076 -7.794 0.149 1.00 0.00 O ATOM 221 CB THR A 16 2.627 -6.853 -1.857 1.00 0.00 C ATOM 222 OG1 THR A 16 3.630 -7.256 -0.947 1.00 0.00 O ATOM 223 CG2 THR A 16 2.314 -5.451 -1.372 1.00 0.00 C ATOM 0 H THR A 16 1.653 -7.887 -3.861 1.00 0.00 H new ATOM 0 HA THR A 16 1.827 -8.778 -1.176 1.00 0.00 H new ATOM 0 HB THR A 16 2.863 -6.819 -2.921 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.280 -7.210 -0.033 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.188 -4.815 -1.510 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.477 -5.047 -1.942 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.052 -5.482 -0.315 1.00 0.00 H new ATOM 231 N LEU A 17 -0.405 -6.405 -1.521 1.00 0.00 N ATOM 232 CA LEU A 17 -1.582 -5.818 -0.820 1.00 0.00 C ATOM 233 C LEU A 17 -2.662 -6.867 -0.715 1.00 0.00 C ATOM 234 O LEU A 17 -3.584 -6.729 0.056 1.00 0.00 O ATOM 235 CB LEU A 17 -2.096 -4.685 -1.605 1.00 0.00 C ATOM 236 CG LEU A 17 -0.964 -3.694 -1.862 1.00 0.00 C ATOM 237 CD1 LEU A 17 -1.334 -2.679 -2.872 1.00 0.00 C ATOM 238 CD2 LEU A 17 -0.697 -2.929 -0.575 1.00 0.00 C ATOM 0 H LEU A 17 -0.190 -6.009 -2.436 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.289 -5.479 0.174 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.506 -5.039 -2.551 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.909 -4.195 -1.069 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.103 -4.264 -2.212 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.499 -1.995 -3.023 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.573 -3.173 -3.814 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.203 -2.120 -2.525 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.110 -2.214 -0.737 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.599 -2.396 -0.275 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.410 -3.628 0.211 1.00 0.00 H new ATOM 250 N GLN A 18 -2.528 -7.885 -1.509 1.00 0.00 N ATOM 251 CA GLN A 18 -3.544 -8.950 -1.455 1.00 0.00 C ATOM 252 C GLN A 18 -3.254 -9.673 -0.132 1.00 0.00 C ATOM 253 O GLN A 18 -4.168 -10.174 0.489 1.00 0.00 O ATOM 254 CB GLN A 18 -3.344 -9.845 -2.728 1.00 0.00 C ATOM 255 CG GLN A 18 -4.645 -10.475 -3.258 1.00 0.00 C ATOM 256 CD GLN A 18 -5.353 -11.283 -2.182 1.00 0.00 C ATOM 257 OE1 GLN A 18 -6.182 -10.683 -1.385 1.00 0.00 O flip ATOM 258 NE2 GLN A 18 -5.174 -12.473 -2.042 1.00 0.00 N flip ATOM 0 H GLN A 18 -1.772 -8.021 -2.180 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.583 -8.621 -1.469 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.896 -9.242 -3.518 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.636 -10.640 -2.494 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.309 -9.690 -3.621 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.419 -11.119 -4.108 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.527 -12.967 -2.656 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.670 -12.981 -1.310 1.00 0.00 H new ATOM 267 N PHE A 19 -2.010 -9.715 0.287 1.00 0.00 N ATOM 268 CA PHE A 19 -1.757 -10.416 1.575 1.00 0.00 C ATOM 269 C PHE A 19 -2.273 -9.485 2.666 1.00 0.00 C ATOM 270 O PHE A 19 -2.888 -9.978 3.591 1.00 0.00 O ATOM 271 CB PHE A 19 -0.199 -10.745 1.802 1.00 0.00 C ATOM 272 CG PHE A 19 0.770 -9.585 2.160 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.571 -8.779 3.264 1.00 0.00 C ATOM 274 CD2 PHE A 19 1.873 -9.329 1.370 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.433 -7.752 3.572 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.736 -8.300 1.684 1.00 0.00 C ATOM 277 CZ PHE A 19 2.523 -7.508 2.780 1.00 0.00 C ATOM 0 H PHE A 19 -1.199 -9.314 -0.184 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.263 -11.381 1.585 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.132 -11.488 2.597 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.174 -11.217 0.893 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.282 -8.959 3.901 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.062 -9.939 0.499 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.250 -7.137 4.440 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.594 -8.116 1.055 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.204 -6.704 3.016 1.00 0.00 H new ATOM 287 N VAL A 20 -2.028 -8.191 2.592 1.00 0.00 N ATOM 288 CA VAL A 20 -2.556 -7.321 3.672 1.00 0.00 C ATOM 289 C VAL A 20 -3.944 -6.757 3.392 1.00 0.00 C ATOM 290 O VAL A 20 -4.883 -7.000 4.124 1.00 0.00 O ATOM 291 CB VAL A 20 -1.453 -6.254 3.871 1.00 0.00 C ATOM 292 CG1 VAL A 20 -1.907 -4.806 3.695 1.00 0.00 C ATOM 293 CG2 VAL A 20 -0.978 -6.423 5.292 1.00 0.00 C ATOM 0 H VAL A 20 -1.503 -7.723 1.853 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.741 -7.877 4.591 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.693 -6.414 3.107 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.061 -4.137 3.855 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.294 -4.666 2.686 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.690 -4.580 4.419 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.193 -5.696 5.502 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.812 -6.265 5.976 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.585 -7.431 5.427 1.00 0.00 H new ATOM 303 N CYS A 21 -4.046 -6.023 2.326 1.00 0.00 N ATOM 304 CA CYS A 21 -5.352 -5.429 1.979 1.00 0.00 C ATOM 305 C CYS A 21 -6.275 -6.309 1.173 1.00 0.00 C ATOM 306 O CYS A 21 -7.184 -5.875 0.485 1.00 0.00 O ATOM 307 CB CYS A 21 -5.010 -4.175 1.307 1.00 0.00 C ATOM 308 SG CYS A 21 -4.674 -2.884 2.525 1.00 0.00 S ATOM 0 H CYS A 21 -3.282 -5.811 1.684 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.952 -5.277 2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.137 -4.321 0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.829 -3.867 0.657 1.00 0.00 H new ATOM 313 N GLY A 22 -5.988 -7.564 1.298 1.00 0.00 N ATOM 314 CA GLY A 22 -6.797 -8.584 0.594 1.00 0.00 C ATOM 315 C GLY A 22 -8.149 -8.631 1.301 1.00 0.00 C ATOM 316 O GLY A 22 -8.510 -7.718 2.019 1.00 0.00 O ATOM 0 H GLY A 22 -5.222 -7.932 1.862 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.918 -8.324 -0.458 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.308 -9.558 0.628 1.00 0.00 H new ATOM 320 N ASP A 23 -8.861 -9.702 1.076 1.00 0.00 N ATOM 321 CA ASP A 23 -10.213 -9.910 1.687 1.00 0.00 C ATOM 322 C ASP A 23 -11.148 -8.690 1.607 1.00 0.00 C ATOM 323 O ASP A 23 -12.189 -8.671 2.238 1.00 0.00 O ATOM 324 CB ASP A 23 -9.997 -10.329 3.174 1.00 0.00 C ATOM 325 CG ASP A 23 -9.162 -11.610 3.320 1.00 0.00 C ATOM 326 OD1 ASP A 23 -8.791 -12.167 2.299 1.00 0.00 O ATOM 327 OD2 ASP A 23 -8.943 -11.958 4.469 1.00 0.00 O ATOM 0 H ASP A 23 -8.554 -10.467 0.475 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.719 -10.684 1.111 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.503 -9.517 3.707 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.967 -10.478 3.649 1.00 0.00 H new ATOM 332 N ARG A 24 -10.783 -7.693 0.837 1.00 0.00 N ATOM 333 CA ARG A 24 -11.633 -6.480 0.713 1.00 0.00 C ATOM 334 C ARG A 24 -11.113 -5.726 -0.510 1.00 0.00 C ATOM 335 O ARG A 24 -11.884 -5.162 -1.260 1.00 0.00 O ATOM 336 CB ARG A 24 -11.495 -5.652 2.030 1.00 0.00 C ATOM 337 CG ARG A 24 -10.098 -4.971 2.167 1.00 0.00 C ATOM 338 CD ARG A 24 -9.733 -4.757 3.641 1.00 0.00 C ATOM 339 NE ARG A 24 -10.799 -3.957 4.339 1.00 0.00 N ATOM 340 CZ ARG A 24 -11.561 -4.528 5.229 1.00 0.00 C ATOM 341 NH1 ARG A 24 -10.962 -4.959 6.294 1.00 0.00 N ATOM 342 NH2 ARG A 24 -12.841 -4.632 5.014 1.00 0.00 N ATOM 0 H ARG A 24 -9.924 -7.673 0.287 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.692 -6.700 0.579 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.272 -4.888 2.057 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.661 -6.307 2.885 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.339 -5.589 1.687 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.104 -4.013 1.647 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.612 -5.721 4.135 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.776 -4.240 3.713 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.925 -2.970 4.116 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.954 -4.841 6.395 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.499 -5.416 7.031 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.245 -4.267 4.151 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.440 -5.078 5.708 1.00 0.00 H new ATOM 356 N GLY A 25 -9.812 -5.725 -0.671 1.00 0.00 N ATOM 357 CA GLY A 25 -9.201 -5.028 -1.837 1.00 0.00 C ATOM 358 C GLY A 25 -8.299 -3.863 -1.409 1.00 0.00 C ATOM 359 O GLY A 25 -8.477 -3.295 -0.345 1.00 0.00 O ATOM 0 H GLY A 25 -9.149 -6.179 -0.042 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.618 -5.741 -2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.990 -4.654 -2.489 1.00 0.00 H new ATOM 363 N PHE A 26 -7.375 -3.541 -2.278 1.00 0.00 N ATOM 364 CA PHE A 26 -6.363 -2.439 -2.069 1.00 0.00 C ATOM 365 C PHE A 26 -6.235 -1.450 -3.215 1.00 0.00 C ATOM 366 O PHE A 26 -6.355 -1.810 -4.369 1.00 0.00 O ATOM 367 CB PHE A 26 -4.980 -3.032 -1.853 1.00 0.00 C ATOM 368 CG PHE A 26 -4.952 -4.276 -2.719 1.00 0.00 C ATOM 369 CD1 PHE A 26 -4.625 -4.190 -4.043 1.00 0.00 C ATOM 370 CD2 PHE A 26 -5.301 -5.487 -2.176 1.00 0.00 C ATOM 371 CE1 PHE A 26 -4.650 -5.310 -4.821 1.00 0.00 C ATOM 372 CE2 PHE A 26 -5.326 -6.606 -2.955 1.00 0.00 C ATOM 373 CZ PHE A 26 -4.999 -6.526 -4.286 1.00 0.00 C ATOM 0 H PHE A 26 -7.270 -4.019 -3.173 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.738 -1.897 -1.201 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.199 -2.330 -2.144 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.814 -3.277 -0.804 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.348 -3.238 -4.472 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.557 -5.554 -1.129 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.393 -5.240 -5.868 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -5.603 -7.557 -2.524 1.00 0.00 H new ATOM 0 HZ PHE A 26 -5.016 -7.410 -4.906 1.00 0.00 H new ATOM 383 N TYR A 27 -5.977 -0.229 -2.833 1.00 0.00 N ATOM 384 CA TYR A 27 -5.810 0.916 -3.778 1.00 0.00 C ATOM 385 C TYR A 27 -4.376 1.432 -3.683 1.00 0.00 C ATOM 386 O TYR A 27 -3.603 1.019 -2.845 1.00 0.00 O ATOM 387 CB TYR A 27 -6.751 2.088 -3.402 1.00 0.00 C ATOM 388 CG TYR A 27 -8.183 2.006 -3.946 1.00 0.00 C ATOM 389 CD1 TYR A 27 -8.449 1.659 -5.257 1.00 0.00 C ATOM 390 CD2 TYR A 27 -9.239 2.307 -3.110 1.00 0.00 C ATOM 391 CE1 TYR A 27 -9.747 1.617 -5.721 1.00 0.00 C ATOM 392 CE2 TYR A 27 -10.535 2.264 -3.573 1.00 0.00 C ATOM 393 CZ TYR A 27 -10.797 1.921 -4.881 1.00 0.00 C ATOM 394 OH TYR A 27 -12.095 1.895 -5.345 1.00 0.00 O ATOM 0 H TYR A 27 -5.870 0.034 -1.853 1.00 0.00 H new ATOM 0 HA TYR A 27 -6.046 0.565 -4.783 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.800 2.153 -2.315 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.302 3.016 -3.757 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.634 1.419 -5.923 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.047 2.579 -2.083 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.942 1.345 -6.748 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.351 2.501 -2.906 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.707 2.135 -4.618 1.00 0.00 H new ATOM 635 N ILE A 42 1.923 2.455 -3.093 1.00 0.00 N ATOM 636 CA ILE A 42 2.755 1.220 -3.244 1.00 0.00 C ATOM 637 C ILE A 42 3.510 1.225 -4.528 1.00 0.00 C ATOM 638 O ILE A 42 4.533 1.837 -4.541 1.00 0.00 O ATOM 639 CB ILE A 42 1.989 -0.145 -3.267 1.00 0.00 C ATOM 640 CG1 ILE A 42 0.595 -0.023 -3.879 1.00 0.00 C ATOM 641 CG2 ILE A 42 2.032 -0.793 -1.898 1.00 0.00 C ATOM 642 CD1 ILE A 42 -0.347 0.341 -2.784 1.00 0.00 C ATOM 0 HA ILE A 42 3.376 1.270 -2.349 1.00 0.00 H new ATOM 0 HB ILE A 42 2.504 -0.829 -3.942 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.585 0.736 -4.661 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.297 -0.963 -4.344 1.00 0.00 H new ATOM 0 HG21 ILE A 42 1.496 -1.742 -1.927 1.00 0.00 H new ATOM 0 HG22 ILE A 42 3.069 -0.971 -1.612 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.563 -0.133 -1.168 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.355 0.436 -3.188 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -0.334 -0.436 -2.020 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.042 1.289 -2.342 1.00 0.00 H new ATOM 654 N VAL A 43 3.034 0.596 -5.562 1.00 0.00 N ATOM 655 CA VAL A 43 3.728 0.541 -6.861 1.00 0.00 C ATOM 656 C VAL A 43 5.149 1.152 -6.895 1.00 0.00 C ATOM 657 O VAL A 43 6.078 0.380 -6.869 1.00 0.00 O ATOM 658 CB VAL A 43 2.817 1.209 -7.879 1.00 0.00 C ATOM 659 CG1 VAL A 43 3.288 0.621 -9.159 1.00 0.00 C ATOM 660 CG2 VAL A 43 1.318 0.808 -7.688 1.00 0.00 C ATOM 0 H VAL A 43 2.146 0.095 -5.550 1.00 0.00 H new ATOM 0 HA VAL A 43 3.911 -0.509 -7.090 1.00 0.00 H new ATOM 0 HB VAL A 43 2.859 2.296 -7.809 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.702 1.028 -9.983 1.00 0.00 H new ATOM 0 HG12 VAL A 43 4.340 0.865 -9.306 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.168 -0.462 -9.128 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.708 1.311 -8.439 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.213 -0.271 -7.799 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.986 1.104 -6.693 1.00 0.00 H new ATOM 670 N GLU A 44 5.357 2.440 -6.944 1.00 0.00 N ATOM 671 CA GLU A 44 6.768 2.965 -6.972 1.00 0.00 C ATOM 672 C GLU A 44 7.343 2.860 -5.541 1.00 0.00 C ATOM 673 O GLU A 44 8.505 2.616 -5.330 1.00 0.00 O ATOM 674 CB GLU A 44 6.704 4.402 -7.454 1.00 0.00 C ATOM 675 CG GLU A 44 5.812 5.157 -6.480 1.00 0.00 C ATOM 676 CD GLU A 44 5.018 6.254 -7.178 1.00 0.00 C ATOM 677 OE1 GLU A 44 4.395 5.927 -8.177 1.00 0.00 O ATOM 678 OE2 GLU A 44 5.061 7.364 -6.681 1.00 0.00 O ATOM 0 H GLU A 44 4.625 3.150 -6.966 1.00 0.00 H new ATOM 0 HA GLU A 44 7.416 2.399 -7.641 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.700 4.843 -7.486 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.300 4.452 -8.465 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.125 4.460 -6.000 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.424 5.596 -5.692 1.00 0.00 H new ATOM 685 N GLU A 45 6.525 3.055 -4.558 1.00 0.00 N ATOM 686 CA GLU A 45 6.954 2.965 -3.140 1.00 0.00 C ATOM 687 C GLU A 45 7.282 1.496 -2.857 1.00 0.00 C ATOM 688 O GLU A 45 8.330 1.209 -2.321 1.00 0.00 O ATOM 689 CB GLU A 45 5.809 3.448 -2.268 1.00 0.00 C ATOM 690 CG GLU A 45 5.537 4.908 -2.659 1.00 0.00 C ATOM 691 CD GLU A 45 4.177 5.414 -2.183 1.00 0.00 C ATOM 692 OE1 GLU A 45 3.272 4.597 -2.157 1.00 0.00 O ATOM 693 OE2 GLU A 45 4.116 6.595 -1.880 1.00 0.00 O ATOM 0 H GLU A 45 5.538 3.282 -4.681 1.00 0.00 H new ATOM 0 HA GLU A 45 7.831 3.579 -2.933 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.921 2.835 -2.422 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.069 3.373 -1.212 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.320 5.541 -2.241 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.594 5.004 -3.743 1.00 0.00 H new ATOM 700 N CYS A 46 6.415 0.575 -3.205 1.00 0.00 N ATOM 701 CA CYS A 46 6.784 -0.831 -2.913 1.00 0.00 C ATOM 702 C CYS A 46 7.717 -1.373 -4.012 1.00 0.00 C ATOM 703 O CYS A 46 8.508 -2.250 -3.733 1.00 0.00 O ATOM 704 CB CYS A 46 5.455 -1.593 -2.768 1.00 0.00 C ATOM 705 SG CYS A 46 5.527 -3.382 -2.543 1.00 0.00 S ATOM 0 H CYS A 46 5.513 0.729 -3.656 1.00 0.00 H new ATOM 0 HA CYS A 46 7.356 -0.945 -1.992 1.00 0.00 H new ATOM 0 HB2 CYS A 46 4.918 -1.171 -1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.856 -1.392 -3.656 1.00 0.00 H new ATOM 710 N CYS A 47 7.627 -0.858 -5.214 1.00 0.00 N ATOM 711 CA CYS A 47 8.549 -1.388 -6.274 1.00 0.00 C ATOM 712 C CYS A 47 9.872 -0.596 -6.148 1.00 0.00 C ATOM 713 O CYS A 47 10.922 -1.169 -5.941 1.00 0.00 O ATOM 714 CB CYS A 47 8.063 -1.163 -7.732 1.00 0.00 C ATOM 715 SG CYS A 47 9.115 -1.873 -9.026 1.00 0.00 S ATOM 0 H CYS A 47 6.983 -0.122 -5.503 1.00 0.00 H new ATOM 0 HA CYS A 47 8.625 -2.463 -6.113 1.00 0.00 H new ATOM 0 HB2 CYS A 47 7.062 -1.583 -7.831 1.00 0.00 H new ATOM 0 HB3 CYS A 47 7.977 -0.090 -7.906 1.00 0.00 H new ATOM 720 N PHE A 48 9.828 0.715 -6.277 1.00 0.00 N ATOM 721 CA PHE A 48 11.042 1.514 -6.170 1.00 0.00 C ATOM 722 C PHE A 48 11.478 1.742 -4.709 1.00 0.00 C ATOM 723 O PHE A 48 12.667 1.659 -4.472 1.00 0.00 O ATOM 724 CB PHE A 48 10.732 2.810 -6.904 1.00 0.00 C ATOM 725 CG PHE A 48 10.156 2.657 -8.335 1.00 0.00 C ATOM 726 CD1 PHE A 48 10.098 1.444 -9.007 1.00 0.00 C ATOM 727 CD2 PHE A 48 9.675 3.784 -8.981 1.00 0.00 C ATOM 728 CE1 PHE A 48 9.578 1.364 -10.281 1.00 0.00 C ATOM 729 CE2 PHE A 48 9.155 3.702 -10.255 1.00 0.00 C ATOM 730 CZ PHE A 48 9.105 2.492 -10.907 1.00 0.00 C ATOM 0 H PHE A 48 8.977 1.249 -6.454 1.00 0.00 H new ATOM 0 HA PHE A 48 11.896 1.003 -6.614 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.022 3.382 -6.307 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.647 3.399 -6.963 1.00 0.00 H new ATOM 0 HD1 PHE A 48 10.465 0.550 -8.525 1.00 0.00 H new ATOM 0 HD2 PHE A 48 9.708 4.740 -8.480 1.00 0.00 H new ATOM 0 HE1 PHE A 48 9.542 0.412 -10.789 1.00 0.00 H new ATOM 0 HE2 PHE A 48 8.785 4.592 -10.743 1.00 0.00 H new ATOM 0 HZ PHE A 48 8.697 2.429 -11.905 1.00 0.00 H new ATOM 740 N ARG A 49 10.610 2.032 -3.763 1.00 0.00 N ATOM 741 CA ARG A 49 11.139 2.227 -2.372 1.00 0.00 C ATOM 742 C ARG A 49 11.113 0.864 -1.645 1.00 0.00 C ATOM 743 O ARG A 49 10.791 -0.172 -2.195 1.00 0.00 O ATOM 744 CB ARG A 49 10.271 3.285 -1.620 1.00 0.00 C ATOM 745 CG ARG A 49 10.228 4.603 -2.455 1.00 0.00 C ATOM 746 CD ARG A 49 11.320 5.570 -1.966 1.00 0.00 C ATOM 747 NE ARG A 49 10.901 6.008 -0.597 1.00 0.00 N ATOM 748 CZ ARG A 49 11.776 6.452 0.252 1.00 0.00 C ATOM 749 NH1 ARG A 49 12.111 7.703 0.191 1.00 0.00 N ATOM 750 NH2 ARG A 49 12.260 5.609 1.107 1.00 0.00 N ATOM 0 H ARG A 49 9.603 2.138 -3.884 1.00 0.00 H new ATOM 0 HA ARG A 49 12.164 2.598 -2.400 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.261 2.903 -1.469 1.00 0.00 H new ATOM 0 HB3 ARG A 49 10.689 3.480 -0.632 1.00 0.00 H new ATOM 0 HG2 ARG A 49 10.375 4.379 -3.512 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.248 5.071 -2.362 1.00 0.00 H new ATOM 0 HD2 ARG A 49 12.292 5.078 -1.938 1.00 0.00 H new ATOM 0 HD3 ARG A 49 11.414 6.424 -2.637 1.00 0.00 H new ATOM 0 HE ARG A 49 9.918 5.957 -0.329 1.00 0.00 H new ATOM 0 HH11 ARG A 49 11.689 8.310 -0.512 1.00 0.00 H new ATOM 0 HH12 ARG A 49 12.796 8.080 0.846 1.00 0.00 H new ATOM 0 HH21 ARG A 49 11.951 4.637 1.096 1.00 0.00 H new ATOM 0 HH22 ARG A 49 12.950 5.917 1.792 1.00 0.00 H new ATOM 764 N SER A 50 11.458 0.902 -0.392 1.00 0.00 N ATOM 765 CA SER A 50 11.500 -0.317 0.455 1.00 0.00 C ATOM 766 C SER A 50 10.147 -0.810 1.004 1.00 0.00 C ATOM 767 O SER A 50 9.964 -0.828 2.204 1.00 0.00 O ATOM 768 CB SER A 50 12.498 0.015 1.579 1.00 0.00 C ATOM 769 OG SER A 50 12.141 1.346 1.964 1.00 0.00 O ATOM 0 H SER A 50 11.722 1.758 0.096 1.00 0.00 H new ATOM 0 HA SER A 50 11.806 -1.166 -0.156 1.00 0.00 H new ATOM 0 HB2 SER A 50 12.409 -0.681 2.413 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.529 -0.038 1.229 1.00 0.00 H new ATOM 0 HG SER A 50 12.730 1.647 2.687 1.00 0.00 H new ATOM 775 N CYS A 51 9.266 -1.167 0.099 1.00 0.00 N ATOM 776 CA CYS A 51 7.888 -1.690 0.425 1.00 0.00 C ATOM 777 C CYS A 51 7.663 -2.069 1.904 1.00 0.00 C ATOM 778 O CYS A 51 7.849 -3.199 2.312 1.00 0.00 O ATOM 779 CB CYS A 51 7.596 -2.946 -0.436 1.00 0.00 C ATOM 780 SG CYS A 51 5.873 -3.483 -0.558 1.00 0.00 S ATOM 0 H CYS A 51 9.452 -1.116 -0.903 1.00 0.00 H new ATOM 0 HA CYS A 51 7.213 -0.863 0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.963 -2.757 -1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.180 -3.774 -0.034 1.00 0.00 H new ATOM 785 N ASP A 52 7.274 -1.108 2.688 1.00 0.00 N ATOM 786 CA ASP A 52 7.025 -1.376 4.127 1.00 0.00 C ATOM 787 C ASP A 52 5.528 -1.694 4.285 1.00 0.00 C ATOM 788 O ASP A 52 4.679 -1.083 3.665 1.00 0.00 O ATOM 789 CB ASP A 52 7.437 -0.124 4.910 1.00 0.00 C ATOM 790 CG ASP A 52 6.633 1.056 4.386 1.00 0.00 C ATOM 791 OD1 ASP A 52 7.091 1.584 3.385 1.00 0.00 O ATOM 792 OD2 ASP A 52 5.629 1.331 5.018 1.00 0.00 O ATOM 0 H ASP A 52 7.117 -0.144 2.393 1.00 0.00 H new ATOM 0 HA ASP A 52 7.599 -2.221 4.507 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.253 -0.265 5.975 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.505 0.062 4.793 1.00 0.00 H new ATOM 797 N LEU A 53 5.259 -2.658 5.124 1.00 0.00 N ATOM 798 CA LEU A 53 3.850 -3.113 5.407 1.00 0.00 C ATOM 799 C LEU A 53 2.921 -1.900 5.625 1.00 0.00 C ATOM 800 O LEU A 53 1.905 -1.752 4.975 1.00 0.00 O ATOM 801 CB LEU A 53 3.891 -3.992 6.667 1.00 0.00 C ATOM 802 CG LEU A 53 2.597 -4.829 6.941 1.00 0.00 C ATOM 803 CD1 LEU A 53 1.261 -4.214 6.447 1.00 0.00 C ATOM 804 CD2 LEU A 53 2.741 -6.217 6.284 1.00 0.00 C ATOM 0 H LEU A 53 5.973 -3.169 5.644 1.00 0.00 H new ATOM 0 HA LEU A 53 3.457 -3.677 4.561 1.00 0.00 H new ATOM 0 HB2 LEU A 53 4.736 -4.676 6.586 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.080 -3.353 7.530 1.00 0.00 H new ATOM 0 HG LEU A 53 2.527 -4.866 8.028 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.438 -4.885 6.694 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.102 -3.251 6.932 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.303 -4.073 5.367 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.842 -6.804 6.472 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.878 -6.098 5.209 1.00 0.00 H new ATOM 0 HD23 LEU A 53 3.605 -6.731 6.706 1.00 0.00 H new ATOM 816 N ALA A 54 3.349 -1.091 6.559 1.00 0.00 N ATOM 817 CA ALA A 54 2.622 0.160 6.957 1.00 0.00 C ATOM 818 C ALA A 54 2.004 0.868 5.750 1.00 0.00 C ATOM 819 O ALA A 54 0.894 1.362 5.827 1.00 0.00 O ATOM 820 CB ALA A 54 3.601 1.117 7.669 1.00 0.00 C ATOM 0 H ALA A 54 4.208 -1.251 7.085 1.00 0.00 H new ATOM 0 HA ALA A 54 1.812 -0.123 7.629 1.00 0.00 H new ATOM 0 HB1 ALA A 54 3.075 2.026 7.959 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.003 0.631 8.558 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.418 1.370 6.994 1.00 0.00 H new ATOM 826 N LEU A 55 2.714 0.918 4.653 1.00 0.00 N ATOM 827 CA LEU A 55 2.173 1.578 3.461 1.00 0.00 C ATOM 828 C LEU A 55 1.051 0.676 2.905 1.00 0.00 C ATOM 829 O LEU A 55 -0.082 1.069 2.728 1.00 0.00 O ATOM 830 CB LEU A 55 3.353 1.727 2.512 1.00 0.00 C ATOM 831 CG LEU A 55 4.183 3.041 2.649 1.00 0.00 C ATOM 832 CD1 LEU A 55 5.163 3.108 1.455 1.00 0.00 C ATOM 833 CD2 LEU A 55 3.332 4.320 2.649 1.00 0.00 C ATOM 0 H LEU A 55 3.649 0.524 4.545 1.00 0.00 H new ATOM 0 HA LEU A 55 1.735 2.560 3.640 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.023 0.881 2.663 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.981 1.661 1.489 1.00 0.00 H new ATOM 0 HG LEU A 55 4.690 3.003 3.613 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.758 4.018 1.524 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.823 2.240 1.477 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.600 3.112 0.522 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.982 5.189 2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 55 2.776 4.387 1.714 1.00 0.00 H new ATOM 0 HD23 LEU A 55 2.634 4.292 3.485 1.00 0.00 H new ATOM 845 N LEU A 56 1.412 -0.535 2.635 1.00 0.00 N ATOM 846 CA LEU A 56 0.475 -1.557 2.092 1.00 0.00 C ATOM 847 C LEU A 56 -0.844 -1.688 2.838 1.00 0.00 C ATOM 848 O LEU A 56 -1.871 -1.852 2.208 1.00 0.00 O ATOM 849 CB LEU A 56 1.180 -2.884 2.128 1.00 0.00 C ATOM 850 CG LEU A 56 2.283 -3.061 1.034 1.00 0.00 C ATOM 851 CD1 LEU A 56 3.183 -1.823 0.879 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.184 -4.205 1.523 1.00 0.00 C ATOM 0 H LEU A 56 2.362 -0.880 2.773 1.00 0.00 H new ATOM 0 HA LEU A 56 0.210 -1.233 1.085 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.636 -3.013 3.110 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.441 -3.677 2.013 1.00 0.00 H new ATOM 0 HG LEU A 56 1.796 -3.242 0.076 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.928 -2.009 0.105 1.00 0.00 H new ATOM 0 HD12 LEU A 56 2.574 -0.964 0.598 1.00 0.00 H new ATOM 0 HD13 LEU A 56 3.686 -1.618 1.824 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.979 -4.378 0.797 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.622 -3.937 2.484 1.00 0.00 H new ATOM 0 HD23 LEU A 56 2.591 -5.113 1.635 1.00 0.00 H new ATOM 864 N GLU A 57 -0.769 -1.609 4.142 1.00 0.00 N ATOM 865 CA GLU A 57 -2.013 -1.740 4.949 1.00 0.00 C ATOM 866 C GLU A 57 -2.898 -0.515 4.796 1.00 0.00 C ATOM 867 O GLU A 57 -4.106 -0.616 4.740 1.00 0.00 O ATOM 868 CB GLU A 57 -1.658 -1.952 6.458 1.00 0.00 C ATOM 869 CG GLU A 57 -0.693 -0.874 6.979 1.00 0.00 C ATOM 870 CD GLU A 57 -0.456 -1.075 8.485 1.00 0.00 C ATOM 871 OE1 GLU A 57 0.375 -1.905 8.816 1.00 0.00 O ATOM 872 OE2 GLU A 57 -1.131 -0.377 9.224 1.00 0.00 O ATOM 0 H GLU A 57 0.088 -1.461 4.674 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.561 -2.607 4.581 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.572 -1.938 7.051 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.208 -2.936 6.590 1.00 0.00 H new ATOM 0 HG2 GLU A 57 0.254 -0.929 6.442 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.107 0.118 6.795 1.00 0.00 H new ATOM 879 N THR A 58 -2.284 0.635 4.748 1.00 0.00 N ATOM 880 CA THR A 58 -3.123 1.850 4.588 1.00 0.00 C ATOM 881 C THR A 58 -3.500 1.844 3.085 1.00 0.00 C ATOM 882 O THR A 58 -4.513 2.407 2.704 1.00 0.00 O ATOM 883 CB THR A 58 -2.272 3.082 5.063 1.00 0.00 C ATOM 884 OG1 THR A 58 -3.148 4.208 5.031 1.00 0.00 O ATOM 885 CG2 THR A 58 -1.079 3.415 4.178 1.00 0.00 C ATOM 0 H THR A 58 -1.277 0.783 4.810 1.00 0.00 H new ATOM 0 HA THR A 58 -4.037 1.890 5.181 1.00 0.00 H new ATOM 0 HB THR A 58 -1.868 2.839 6.046 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.663 5.008 5.322 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.553 4.279 4.586 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.402 2.561 4.143 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.426 3.644 3.170 1.00 0.00 H new ATOM 893 N TYR A 59 -2.697 1.194 2.262 1.00 0.00 N ATOM 894 CA TYR A 59 -3.032 1.154 0.805 1.00 0.00 C ATOM 895 C TYR A 59 -4.113 0.109 0.505 1.00 0.00 C ATOM 896 O TYR A 59 -4.016 -0.719 -0.382 1.00 0.00 O ATOM 897 CB TYR A 59 -1.751 0.853 -0.020 1.00 0.00 C ATOM 898 CG TYR A 59 -0.931 2.147 -0.199 1.00 0.00 C ATOM 899 CD1 TYR A 59 -1.559 3.304 -0.621 1.00 0.00 C ATOM 900 CD2 TYR A 59 0.426 2.194 0.057 1.00 0.00 C ATOM 901 CE1 TYR A 59 -0.857 4.468 -0.778 1.00 0.00 C ATOM 902 CE2 TYR A 59 1.130 3.371 -0.105 1.00 0.00 C ATOM 903 CZ TYR A 59 0.491 4.518 -0.522 1.00 0.00 C ATOM 904 OH TYR A 59 1.152 5.718 -0.687 1.00 0.00 O ATOM 0 H TYR A 59 -1.846 0.703 2.534 1.00 0.00 H new ATOM 0 HA TYR A 59 -3.427 2.129 0.521 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -1.150 0.098 0.486 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.022 0.445 -0.994 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -2.619 3.289 -0.830 1.00 0.00 H new ATOM 0 HD2 TYR A 59 0.940 1.303 0.386 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -1.370 5.359 -1.108 1.00 0.00 H new ATOM 0 HE2 TYR A 59 2.191 3.392 0.097 1.00 0.00 H new ATOM 0 HH TYR A 59 1.892 5.600 -1.318 1.00 0.00 H new ATOM 914 N CYS A 60 -5.150 0.175 1.286 1.00 0.00 N ATOM 915 CA CYS A 60 -6.302 -0.727 1.153 1.00 0.00 C ATOM 916 C CYS A 60 -7.310 -0.073 0.189 1.00 0.00 C ATOM 917 O CYS A 60 -7.068 0.981 -0.365 1.00 0.00 O ATOM 918 CB CYS A 60 -6.838 -0.909 2.559 1.00 0.00 C ATOM 919 SG CYS A 60 -6.496 -2.515 3.310 1.00 0.00 S ATOM 0 H CYS A 60 -5.241 0.852 2.043 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.064 -1.705 0.735 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -6.416 -0.131 3.195 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.917 -0.756 2.542 1.00 0.00 H new ATOM 924 N ALA A 61 -8.415 -0.739 0.004 1.00 0.00 N ATOM 925 CA ALA A 61 -9.490 -0.223 -0.902 1.00 0.00 C ATOM 926 C ALA A 61 -10.868 -0.667 -0.439 1.00 0.00 C ATOM 927 O ALA A 61 -11.794 0.124 -0.454 1.00 0.00 O ATOM 928 CB ALA A 61 -9.280 -0.730 -2.335 1.00 0.00 C ATOM 0 H ALA A 61 -8.626 -1.633 0.447 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.432 0.865 -0.875 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -10.072 -0.344 -2.977 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -8.313 -0.387 -2.704 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -9.306 -1.820 -2.343 1.00 0.00 H new