USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 338 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 548 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 554 TYR OH : rot 180:sc= 0 USER MOD Single : A 555 THR OG1 : rot 92:sc= 1.23 USER MOD Single : A 556 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 558 CYS SG : rot 56:sc= 0.523 USER MOD Single : A 564 HIS : no HD1:sc= -1.51 K(o=-1.5,f=-2.7!) USER MOD Single : A 570 MET CE :methyl -121:sc= -4! (180deg=-11!) USER MOD Single : A 575 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 580 GLN : amide:sc= -0.665 K(o=-0.66,f=-0.03) USER MOD Single : A 581 GLN : amide:sc= -1.7 K(o=-1.7,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 548 5.512 11.806 -5.844 1.00 72.22 N ATOM 107 CA LYS A 548 6.919 11.480 -5.641 1.00 35.31 C ATOM 108 C LYS A 548 7.074 10.351 -4.626 1.00 31.20 C ATOM 109 O LYS A 548 8.008 9.554 -4.709 1.00 51.34 O ATOM 110 CB LYS A 548 7.687 12.716 -5.166 1.00 33.32 C ATOM 111 CG LYS A 548 9.184 12.630 -5.404 1.00 64.11 C ATOM 112 CD LYS A 548 9.529 12.844 -6.868 1.00 64.15 C ATOM 113 CE LYS A 548 10.958 12.422 -7.172 1.00 21.24 C ATOM 114 NZ LYS A 548 11.952 13.343 -6.555 1.00 12.12 N ATOM 0 HA LYS A 548 7.331 11.148 -6.594 1.00 35.31 H new ATOM 0 HB2 LYS A 548 7.296 13.595 -5.678 1.00 33.32 H new ATOM 0 HB3 LYS A 548 7.505 12.860 -4.101 1.00 33.32 H new ATOM 0 HG2 LYS A 548 9.693 13.378 -4.796 1.00 64.11 H new ATOM 0 HG3 LYS A 548 9.549 11.655 -5.082 1.00 64.11 H new ATOM 0 HD2 LYS A 548 8.840 12.275 -7.492 1.00 64.15 H new ATOM 0 HD3 LYS A 548 9.397 13.895 -7.124 1.00 64.15 H new ATOM 0 HE2 LYS A 548 11.124 11.410 -6.804 1.00 21.24 H new ATOM 0 HE3 LYS A 548 11.107 12.397 -8.251 1.00 21.24 H new ATOM 0 HZ1 LYS A 548 12.914 13.021 -6.786 1.00 12.12 H new ATOM 0 HZ2 LYS A 548 11.811 14.305 -6.925 1.00 12.12 H new ATOM 0 HZ3 LYS A 548 11.827 13.348 -5.523 1.00 12.12 H new ATOM 128 N GLU A 549 6.152 10.289 -3.670 1.00 52.42 N ATOM 129 CA GLU A 549 6.188 9.257 -2.642 1.00 14.43 C ATOM 130 C GLU A 549 5.894 7.883 -3.238 1.00 25.12 C ATOM 131 O GLU A 549 6.714 6.969 -3.151 1.00 10.21 O ATOM 132 CB GLU A 549 5.177 9.572 -1.536 1.00 45.22 C ATOM 133 CG GLU A 549 5.819 9.880 -0.194 1.00 63.11 C ATOM 134 CD GLU A 549 6.765 8.786 0.264 1.00 3.21 C ATOM 135 OE1 GLU A 549 7.961 8.850 -0.091 1.00 11.52 O ATOM 136 OE2 GLU A 549 6.310 7.867 0.977 1.00 44.01 O ATOM 0 H GLU A 549 5.372 10.941 -3.587 1.00 52.42 H new ATOM 0 HA GLU A 549 7.191 9.241 -2.215 1.00 14.43 H new ATOM 0 HB2 GLU A 549 4.570 10.424 -1.843 1.00 45.22 H new ATOM 0 HB3 GLU A 549 4.502 8.724 -1.420 1.00 45.22 H new ATOM 0 HG2 GLU A 549 6.364 10.821 -0.264 1.00 63.11 H new ATOM 0 HG3 GLU A 549 5.039 10.018 0.555 1.00 63.11 H new ATOM 144 N ARG A 550 4.719 7.747 -3.843 1.00 33.33 N ATOM 145 CA ARG A 550 4.315 6.485 -4.451 1.00 42.13 C ATOM 146 C ARG A 550 5.388 5.976 -5.410 1.00 32.43 C ATOM 147 O ARG A 550 5.627 4.773 -5.506 1.00 44.24 O ATOM 148 CB ARG A 550 2.990 6.655 -5.197 1.00 22.43 C ATOM 149 CG ARG A 550 2.473 5.369 -5.821 1.00 64.23 C ATOM 150 CD ARG A 550 0.990 5.462 -6.143 1.00 34.14 C ATOM 151 NE ARG A 550 0.699 6.552 -7.070 1.00 52.04 N ATOM 152 CZ ARG A 550 0.911 6.480 -8.380 1.00 22.40 C ATOM 153 NH1 ARG A 550 1.413 5.374 -8.912 1.00 53.45 N ATOM 154 NH2 ARG A 550 0.620 7.514 -9.159 1.00 22.11 N ATOM 0 H ARG A 550 4.030 8.495 -3.925 1.00 33.33 H new ATOM 0 HA ARG A 550 4.185 5.752 -3.655 1.00 42.13 H new ATOM 0 HB2 ARG A 550 2.240 7.040 -4.506 1.00 22.43 H new ATOM 0 HB3 ARG A 550 3.117 7.403 -5.979 1.00 22.43 H new ATOM 0 HG2 ARG A 550 3.031 5.156 -6.732 1.00 64.23 H new ATOM 0 HG3 ARG A 550 2.647 4.537 -5.139 1.00 64.23 H new ATOM 0 HD2 ARG A 550 0.653 4.519 -6.574 1.00 34.14 H new ATOM 0 HD3 ARG A 550 0.427 5.610 -5.221 1.00 34.14 H new ATOM 0 HE ARG A 550 0.312 7.416 -6.691 1.00 52.04 H new ATOM 0 HH11 ARG A 550 1.637 4.577 -8.316 1.00 53.45 H new ATOM 0 HH12 ARG A 550 1.575 5.320 -9.918 1.00 53.45 H new ATOM 0 HH21 ARG A 550 0.233 8.366 -8.753 1.00 22.11 H new ATOM 0 HH22 ARG A 550 0.783 7.457 -10.164 1.00 22.11 H new ATOM 168 N ALA A 551 6.030 6.901 -6.115 1.00 52.14 N ATOM 169 CA ALA A 551 7.078 6.546 -7.064 1.00 52.33 C ATOM 170 C ALA A 551 8.125 5.646 -6.416 1.00 53.21 C ATOM 171 O ALA A 551 8.346 4.519 -6.856 1.00 24.22 O ATOM 172 CB ALA A 551 7.732 7.802 -7.623 1.00 23.35 C ATOM 0 H ALA A 551 5.843 7.901 -6.047 1.00 52.14 H new ATOM 0 HA ALA A 551 6.619 5.993 -7.883 1.00 52.33 H new ATOM 0 HB1 ALA A 551 8.513 7.522 -8.330 1.00 23.35 H new ATOM 0 HB2 ALA A 551 6.982 8.407 -8.132 1.00 23.35 H new ATOM 0 HB3 ALA A 551 8.171 8.377 -6.808 1.00 23.35 H new ATOM 178 N GLY A 552 8.766 6.153 -5.367 1.00 52.04 N ATOM 179 CA GLY A 552 9.782 5.381 -4.676 1.00 1.31 C ATOM 180 C GLY A 552 9.190 4.290 -3.806 1.00 61.12 C ATOM 181 O GLY A 552 9.657 3.150 -3.824 1.00 0.23 O ATOM 0 H GLY A 552 8.600 7.084 -4.984 1.00 52.04 H new ATOM 0 HA2 GLY A 552 10.454 4.933 -5.408 1.00 1.31 H new ATOM 0 HA3 GLY A 552 10.383 6.048 -4.058 1.00 1.31 H new ATOM 185 N VAL A 553 8.160 4.638 -3.043 1.00 33.23 N ATOM 186 CA VAL A 553 7.503 3.679 -2.161 1.00 63.12 C ATOM 187 C VAL A 553 7.106 2.418 -2.921 1.00 22.15 C ATOM 188 O VAL A 553 7.509 1.312 -2.559 1.00 73.14 O ATOM 189 CB VAL A 553 6.249 4.287 -1.506 1.00 50.05 C ATOM 190 CG1 VAL A 553 5.522 3.242 -0.672 1.00 44.33 C ATOM 191 CG2 VAL A 553 6.623 5.493 -0.658 1.00 33.52 C ATOM 0 H VAL A 553 7.762 5.577 -3.017 1.00 33.23 H new ATOM 0 HA VAL A 553 8.221 3.420 -1.382 1.00 63.12 H new ATOM 0 HB VAL A 553 5.574 4.621 -2.294 1.00 50.05 H new ATOM 0 HG11 VAL A 553 4.639 3.690 -0.217 1.00 44.33 H new ATOM 0 HG12 VAL A 553 5.220 2.412 -1.311 1.00 44.33 H new ATOM 0 HG13 VAL A 553 6.186 2.874 0.110 1.00 44.33 H new ATOM 0 HG21 VAL A 553 5.725 5.910 -0.203 1.00 33.52 H new ATOM 0 HG22 VAL A 553 7.318 5.187 0.124 1.00 33.52 H new ATOM 0 HG23 VAL A 553 7.095 6.248 -1.287 1.00 33.52 H new ATOM 201 N TYR A 554 6.315 2.591 -3.973 1.00 44.40 N ATOM 202 CA TYR A 554 5.862 1.467 -4.782 1.00 53.21 C ATOM 203 C TYR A 554 7.040 0.608 -5.231 1.00 3.31 C ATOM 204 O TYR A 554 6.982 -0.621 -5.188 1.00 62.31 O ATOM 205 CB TYR A 554 5.088 1.969 -6.003 1.00 42.22 C ATOM 206 CG TYR A 554 4.619 0.862 -6.919 1.00 51.35 C ATOM 207 CD1 TYR A 554 3.467 0.139 -6.636 1.00 40.20 C ATOM 208 CD2 TYR A 554 5.328 0.539 -8.070 1.00 54.32 C ATOM 209 CE1 TYR A 554 3.035 -0.873 -7.470 1.00 64.31 C ATOM 210 CE2 TYR A 554 4.902 -0.470 -8.912 1.00 62.52 C ATOM 211 CZ TYR A 554 3.757 -1.175 -8.607 1.00 54.31 C ATOM 212 OH TYR A 554 3.328 -2.182 -9.441 1.00 40.54 O ATOM 0 H TYR A 554 5.974 3.500 -4.286 1.00 44.40 H new ATOM 0 HA TYR A 554 5.202 0.854 -4.168 1.00 53.21 H new ATOM 0 HB2 TYR A 554 4.223 2.540 -5.665 1.00 42.22 H new ATOM 0 HB3 TYR A 554 5.721 2.653 -6.568 1.00 42.22 H new ATOM 0 HD1 TYR A 554 2.899 0.373 -5.748 1.00 40.20 H new ATOM 0 HD2 TYR A 554 6.228 1.086 -8.310 1.00 54.32 H new ATOM 0 HE1 TYR A 554 2.137 -1.425 -7.234 1.00 64.31 H new ATOM 0 HE2 TYR A 554 5.463 -0.705 -9.804 1.00 62.52 H new ATOM 0 HH TYR A 554 3.947 -2.267 -10.196 1.00 40.54 H new ATOM 222 N THR A 555 8.112 1.266 -5.662 1.00 64.42 N ATOM 223 CA THR A 555 9.306 0.565 -6.120 1.00 60.11 C ATOM 224 C THR A 555 9.772 -0.458 -5.090 1.00 11.51 C ATOM 225 O THR A 555 10.152 -1.576 -5.438 1.00 23.25 O ATOM 226 CB THR A 555 10.457 1.547 -6.408 1.00 61.34 C ATOM 227 OG1 THR A 555 10.013 2.575 -7.300 1.00 54.22 O ATOM 228 CG2 THR A 555 11.647 0.821 -7.018 1.00 64.50 C ATOM 0 H THR A 555 8.178 2.283 -5.704 1.00 64.42 H new ATOM 0 HA THR A 555 9.037 0.051 -7.043 1.00 60.11 H new ATOM 0 HB THR A 555 10.768 1.994 -5.464 1.00 61.34 H new ATOM 0 HG1 THR A 555 9.680 3.337 -6.781 1.00 54.22 H new ATOM 0 HG21 THR A 555 12.448 1.535 -7.213 1.00 64.50 H new ATOM 0 HG22 THR A 555 12.002 0.058 -6.325 1.00 64.50 H new ATOM 0 HG23 THR A 555 11.345 0.350 -7.953 1.00 64.50 H new ATOM 236 N LYS A 556 9.738 -0.069 -3.819 1.00 64.05 N ATOM 237 CA LYS A 556 10.155 -0.953 -2.737 1.00 43.43 C ATOM 238 C LYS A 556 9.074 -1.984 -2.430 1.00 44.05 C ATOM 239 O LYS A 556 9.373 -3.114 -2.041 1.00 13.25 O ATOM 240 CB LYS A 556 10.472 -0.139 -1.480 1.00 53.31 C ATOM 241 CG LYS A 556 11.948 0.172 -1.313 1.00 1.11 C ATOM 242 CD LYS A 556 12.343 1.430 -2.068 1.00 15.30 C ATOM 243 CE LYS A 556 13.763 1.860 -1.734 1.00 12.10 C ATOM 244 NZ LYS A 556 14.005 3.289 -2.077 1.00 23.45 N ATOM 0 H LYS A 556 9.426 0.853 -3.514 1.00 64.05 H new ATOM 0 HA LYS A 556 11.054 -1.480 -3.057 1.00 43.43 H new ATOM 0 HB2 LYS A 556 9.914 0.797 -1.513 1.00 53.31 H new ATOM 0 HB3 LYS A 556 10.124 -0.687 -0.605 1.00 53.31 H new ATOM 0 HG2 LYS A 556 12.177 0.295 -0.254 1.00 1.11 H new ATOM 0 HG3 LYS A 556 12.541 -0.670 -1.672 1.00 1.11 H new ATOM 0 HD2 LYS A 556 12.258 1.253 -3.140 1.00 15.30 H new ATOM 0 HD3 LYS A 556 11.651 2.235 -1.822 1.00 15.30 H new ATOM 0 HE2 LYS A 556 13.949 1.705 -0.671 1.00 12.10 H new ATOM 0 HE3 LYS A 556 14.470 1.232 -2.276 1.00 12.10 H new ATOM 0 HZ1 LYS A 556 14.984 3.543 -1.834 1.00 23.45 H new ATOM 0 HZ2 LYS A 556 13.852 3.432 -3.096 1.00 23.45 H new ATOM 0 HZ3 LYS A 556 13.348 3.891 -1.541 1.00 23.45 H new ATOM 258 N LEU A 557 7.818 -1.588 -2.608 1.00 62.25 N ATOM 259 CA LEU A 557 6.692 -2.480 -2.352 1.00 0.22 C ATOM 260 C LEU A 557 6.816 -3.763 -3.168 1.00 13.40 C ATOM 261 O LEU A 557 6.363 -4.826 -2.744 1.00 22.24 O ATOM 262 CB LEU A 557 5.375 -1.776 -2.682 1.00 54.22 C ATOM 263 CG LEU A 557 4.646 -1.130 -1.503 1.00 54.22 C ATOM 264 CD1 LEU A 557 4.367 -2.158 -0.419 1.00 71.22 C ATOM 265 CD2 LEU A 557 5.457 0.030 -0.945 1.00 44.22 C ATOM 0 H LEU A 557 7.554 -0.656 -2.928 1.00 62.25 H new ATOM 0 HA LEU A 557 6.701 -2.743 -1.294 1.00 0.22 H new ATOM 0 HB2 LEU A 557 5.575 -1.005 -3.426 1.00 54.22 H new ATOM 0 HB3 LEU A 557 4.705 -2.500 -3.145 1.00 54.22 H new ATOM 0 HG LEU A 557 3.692 -0.742 -1.860 1.00 54.22 H new ATOM 0 HD11 LEU A 557 3.848 -1.679 0.411 1.00 71.22 H new ATOM 0 HD12 LEU A 557 3.744 -2.955 -0.825 1.00 71.22 H new ATOM 0 HD13 LEU A 557 5.308 -2.578 -0.065 1.00 71.22 H new ATOM 0 HD21 LEU A 557 4.923 0.477 -0.107 1.00 44.22 H new ATOM 0 HD22 LEU A 557 6.426 -0.334 -0.605 1.00 44.22 H new ATOM 0 HD23 LEU A 557 5.604 0.779 -1.723 1.00 44.22 H new ATOM 277 N CYS A 558 7.432 -3.655 -4.340 1.00 52.04 N ATOM 278 CA CYS A 558 7.616 -4.806 -5.216 1.00 21.42 C ATOM 279 C CYS A 558 8.540 -5.835 -4.572 1.00 74.44 C ATOM 280 O CYS A 558 8.589 -6.991 -4.995 1.00 12.41 O ATOM 281 CB CYS A 558 8.187 -4.362 -6.563 1.00 34.31 C ATOM 282 SG CYS A 558 7.225 -3.069 -7.381 1.00 41.43 S ATOM 0 H CYS A 558 7.812 -2.782 -4.705 1.00 52.04 H new ATOM 0 HA CYS A 558 6.642 -5.269 -5.378 1.00 21.42 H new ATOM 0 HB2 CYS A 558 9.205 -4.003 -6.413 1.00 34.31 H new ATOM 0 HB3 CYS A 558 8.248 -5.227 -7.223 1.00 34.31 H new ATOM 0 HG CYS A 558 7.099 -2.051 -6.582 1.00 41.43 H new ATOM 288 N GLY A 559 9.273 -5.408 -3.549 1.00 72.23 N ATOM 289 CA GLY A 559 10.187 -6.305 -2.866 1.00 0.32 C ATOM 290 C GLY A 559 9.719 -6.654 -1.467 1.00 15.31 C ATOM 291 O GLY A 559 10.382 -7.406 -0.752 1.00 33.03 O ATOM 0 H GLY A 559 9.250 -4.457 -3.181 1.00 72.23 H new ATOM 0 HA2 GLY A 559 10.296 -7.220 -3.448 1.00 0.32 H new ATOM 0 HA3 GLY A 559 11.172 -5.842 -2.811 1.00 0.32 H new ATOM 295 N VAL A 560 8.574 -6.105 -1.074 1.00 15.14 N ATOM 296 CA VAL A 560 8.018 -6.363 0.250 1.00 73.14 C ATOM 297 C VAL A 560 6.671 -7.071 0.151 1.00 13.50 C ATOM 298 O VAL A 560 6.264 -7.784 1.069 1.00 60.03 O ATOM 299 CB VAL A 560 7.841 -5.058 1.048 1.00 43.31 C ATOM 300 CG1 VAL A 560 7.451 -5.360 2.486 1.00 5.43 C ATOM 301 CG2 VAL A 560 9.115 -4.226 0.996 1.00 71.20 C ATOM 0 H VAL A 560 8.013 -5.479 -1.653 1.00 15.14 H new ATOM 0 HA VAL A 560 8.727 -7.006 0.772 1.00 73.14 H new ATOM 0 HB VAL A 560 7.037 -4.480 0.593 1.00 43.31 H new ATOM 0 HG11 VAL A 560 7.330 -4.426 3.034 1.00 5.43 H new ATOM 0 HG12 VAL A 560 6.512 -5.913 2.500 1.00 5.43 H new ATOM 0 HG13 VAL A 560 8.231 -5.959 2.956 1.00 5.43 H new ATOM 0 HG21 VAL A 560 8.973 -3.307 1.565 1.00 71.20 H new ATOM 0 HG22 VAL A 560 9.939 -4.795 1.426 1.00 71.20 H new ATOM 0 HG23 VAL A 560 9.346 -3.979 -0.040 1.00 71.20 H new ATOM 311 N PHE A 561 5.983 -6.869 -0.967 1.00 51.41 N ATOM 312 CA PHE A 561 4.681 -7.488 -1.186 1.00 74.04 C ATOM 313 C PHE A 561 4.361 -7.572 -2.676 1.00 11.34 C ATOM 314 O PHE A 561 4.931 -6.855 -3.500 1.00 73.41 O ATOM 315 CB PHE A 561 3.588 -6.697 -0.463 1.00 63.21 C ATOM 316 CG PHE A 561 3.486 -7.017 1.001 1.00 3.24 C ATOM 317 CD1 PHE A 561 2.878 -8.186 1.428 1.00 20.02 C ATOM 318 CD2 PHE A 561 3.999 -6.147 1.950 1.00 13.22 C ATOM 319 CE1 PHE A 561 2.784 -8.483 2.774 1.00 33.42 C ATOM 320 CE2 PHE A 561 3.908 -6.439 3.298 1.00 14.12 C ATOM 321 CZ PHE A 561 3.297 -7.607 3.711 1.00 63.51 C ATOM 0 H PHE A 561 6.305 -6.281 -1.736 1.00 51.41 H new ATOM 0 HA PHE A 561 4.716 -8.500 -0.782 1.00 74.04 H new ATOM 0 HB2 PHE A 561 3.783 -5.631 -0.581 1.00 63.21 H new ATOM 0 HB3 PHE A 561 2.629 -6.900 -0.939 1.00 63.21 H new ATOM 0 HD1 PHE A 561 2.473 -8.873 0.700 1.00 20.02 H new ATOM 0 HD2 PHE A 561 4.475 -5.231 1.633 1.00 13.22 H new ATOM 0 HE1 PHE A 561 2.310 -9.399 3.093 1.00 33.42 H new ATOM 0 HE2 PHE A 561 4.314 -5.754 4.028 1.00 14.12 H new ATOM 0 HZ PHE A 561 3.221 -7.835 4.764 1.00 63.51 H new ATOM 331 N PRO A 562 3.428 -8.467 -3.032 1.00 25.22 N ATOM 332 CA PRO A 562 3.012 -8.667 -4.423 1.00 24.53 C ATOM 333 C PRO A 562 2.221 -7.482 -4.967 1.00 23.35 C ATOM 334 O PRO A 562 1.815 -6.586 -4.229 1.00 1.43 O ATOM 335 CB PRO A 562 2.127 -9.914 -4.352 1.00 52.12 C ATOM 336 CG PRO A 562 1.615 -9.937 -2.954 1.00 14.15 C ATOM 337 CD PRO A 562 2.709 -9.355 -2.102 1.00 72.24 C ATOM 0 HA PRO A 562 3.865 -8.771 -5.093 1.00 24.53 H new ATOM 0 HB2 PRO A 562 1.310 -9.861 -5.072 1.00 52.12 H new ATOM 0 HB3 PRO A 562 2.695 -10.816 -4.580 1.00 52.12 H new ATOM 0 HG2 PRO A 562 0.699 -9.354 -2.864 1.00 14.15 H new ATOM 0 HG3 PRO A 562 1.377 -10.954 -2.642 1.00 14.15 H new ATOM 0 HD2 PRO A 562 2.307 -8.805 -1.251 1.00 72.24 H new ATOM 0 HD3 PRO A 562 3.362 -10.130 -1.701 1.00 72.24 H new ATOM 345 N PRO A 563 1.996 -7.477 -6.289 1.00 61.32 N ATOM 346 CA PRO A 563 1.252 -6.408 -6.961 1.00 33.21 C ATOM 347 C PRO A 563 -0.232 -6.427 -6.610 1.00 75.30 C ATOM 348 O PRO A 563 -0.823 -5.389 -6.308 1.00 24.30 O ATOM 349 CB PRO A 563 1.453 -6.716 -8.447 1.00 23.25 C ATOM 350 CG PRO A 563 1.716 -8.182 -8.498 1.00 50.33 C ATOM 351 CD PRO A 563 2.452 -8.514 -7.230 1.00 33.20 C ATOM 0 HA PRO A 563 1.602 -5.419 -6.665 1.00 33.21 H new ATOM 0 HB2 PRO A 563 0.570 -6.452 -9.029 1.00 23.25 H new ATOM 0 HB3 PRO A 563 2.288 -6.149 -8.859 1.00 23.25 H new ATOM 0 HG2 PRO A 563 0.784 -8.744 -8.567 1.00 50.33 H new ATOM 0 HG3 PRO A 563 2.310 -8.442 -9.374 1.00 50.33 H new ATOM 0 HD2 PRO A 563 2.208 -9.515 -6.874 1.00 33.20 H new ATOM 0 HD3 PRO A 563 3.532 -8.481 -7.372 1.00 33.20 H new ATOM 359 N HIS A 564 -0.830 -7.614 -6.651 1.00 14.32 N ATOM 360 CA HIS A 564 -2.247 -7.767 -6.335 1.00 40.02 C ATOM 361 C HIS A 564 -2.562 -7.188 -4.959 1.00 32.24 C ATOM 362 O HIS A 564 -3.696 -6.789 -4.687 1.00 50.04 O ATOM 363 CB HIS A 564 -2.645 -9.242 -6.385 1.00 30.41 C ATOM 364 CG HIS A 564 -2.436 -9.963 -5.089 1.00 4.21 C ATOM 365 ND1 HIS A 564 -1.245 -10.571 -4.749 1.00 45.42 N ATOM 366 CD2 HIS A 564 -3.273 -10.170 -4.045 1.00 24.31 C ATOM 367 CE1 HIS A 564 -1.359 -11.122 -3.555 1.00 21.02 C ATOM 368 NE2 HIS A 564 -2.580 -10.892 -3.105 1.00 34.44 N ATOM 0 H HIS A 564 -0.357 -8.483 -6.899 1.00 14.32 H new ATOM 0 HA HIS A 564 -2.822 -7.218 -7.080 1.00 40.02 H new ATOM 0 HB2 HIS A 564 -3.695 -9.317 -6.668 1.00 30.41 H new ATOM 0 HB3 HIS A 564 -2.068 -9.739 -7.165 1.00 30.41 H new ATOM 0 HD2 HIS A 564 -4.295 -9.830 -3.966 1.00 24.31 H new ATOM 0 HE1 HIS A 564 -0.586 -11.668 -3.034 1.00 21.02 H new ATOM 0 HE2 HIS A 564 -2.948 -11.201 -2.205 1.00 34.44 H new ATOM 377 N LEU A 565 -1.554 -7.147 -4.095 1.00 14.11 N ATOM 378 CA LEU A 565 -1.725 -6.618 -2.746 1.00 5.51 C ATOM 379 C LEU A 565 -1.595 -5.098 -2.737 1.00 53.30 C ATOM 380 O LEU A 565 -2.532 -4.386 -2.375 1.00 21.24 O ATOM 381 CB LEU A 565 -0.693 -7.235 -1.800 1.00 43.24 C ATOM 382 CG LEU A 565 -1.155 -8.460 -1.010 1.00 23.31 C ATOM 383 CD1 LEU A 565 -0.029 -8.984 -0.132 1.00 2.31 C ATOM 384 CD2 LEU A 565 -2.377 -8.122 -0.169 1.00 43.23 C ATOM 0 H LEU A 565 -0.610 -7.473 -4.304 1.00 14.11 H new ATOM 0 HA LEU A 565 -2.726 -6.881 -2.403 1.00 5.51 H new ATOM 0 HB2 LEU A 565 0.184 -7.514 -2.384 1.00 43.24 H new ATOM 0 HB3 LEU A 565 -0.375 -6.470 -1.092 1.00 43.24 H new ATOM 0 HG LEU A 565 -1.431 -9.242 -1.717 1.00 23.31 H new ATOM 0 HD11 LEU A 565 -0.376 -9.856 0.423 1.00 2.31 H new ATOM 0 HD12 LEU A 565 0.819 -9.265 -0.757 1.00 2.31 H new ATOM 0 HD13 LEU A 565 0.278 -8.207 0.568 1.00 2.31 H new ATOM 0 HD21 LEU A 565 -2.692 -9.005 0.386 1.00 43.23 H new ATOM 0 HD22 LEU A 565 -2.128 -7.323 0.530 1.00 43.23 H new ATOM 0 HD23 LEU A 565 -3.188 -7.795 -0.820 1.00 43.23 H new ATOM 396 N VAL A 566 -0.427 -4.606 -3.139 1.00 74.50 N ATOM 397 CA VAL A 566 -0.175 -3.171 -3.181 1.00 73.14 C ATOM 398 C VAL A 566 -1.241 -2.449 -3.998 1.00 73.24 C ATOM 399 O VAL A 566 -1.865 -1.501 -3.522 1.00 43.23 O ATOM 400 CB VAL A 566 1.211 -2.862 -3.777 1.00 54.11 C ATOM 401 CG1 VAL A 566 1.440 -1.359 -3.843 1.00 70.12 C ATOM 402 CG2 VAL A 566 2.303 -3.541 -2.966 1.00 24.30 C ATOM 0 H VAL A 566 0.360 -5.181 -3.440 1.00 74.50 H new ATOM 0 HA VAL A 566 -0.207 -2.814 -2.152 1.00 73.14 H new ATOM 0 HB VAL A 566 1.247 -3.256 -4.793 1.00 54.11 H new ATOM 0 HG11 VAL A 566 2.424 -1.159 -4.267 1.00 70.12 H new ATOM 0 HG12 VAL A 566 0.675 -0.902 -4.471 1.00 70.12 H new ATOM 0 HG13 VAL A 566 1.385 -0.938 -2.839 1.00 70.12 H new ATOM 0 HG21 VAL A 566 3.276 -3.312 -3.402 1.00 24.30 H new ATOM 0 HG22 VAL A 566 2.271 -3.179 -1.938 1.00 24.30 H new ATOM 0 HG23 VAL A 566 2.146 -4.620 -2.976 1.00 24.30 H new ATOM 412 N GLU A 567 -1.445 -2.906 -5.230 1.00 32.53 N ATOM 413 CA GLU A 567 -2.435 -2.303 -6.114 1.00 35.14 C ATOM 414 C GLU A 567 -3.797 -2.220 -5.428 1.00 63.13 C ATOM 415 O GLU A 567 -4.599 -1.335 -5.722 1.00 43.34 O ATOM 416 CB GLU A 567 -2.554 -3.108 -7.409 1.00 64.22 C ATOM 417 CG GLU A 567 -1.335 -2.994 -8.310 1.00 1.32 C ATOM 418 CD GLU A 567 -1.495 -3.758 -9.609 1.00 24.50 C ATOM 419 OE1 GLU A 567 -2.432 -4.579 -9.701 1.00 33.41 O ATOM 420 OE2 GLU A 567 -0.684 -3.538 -10.532 1.00 20.02 O ATOM 0 H GLU A 567 -0.938 -3.691 -5.638 1.00 32.53 H new ATOM 0 HA GLU A 567 -2.104 -1.292 -6.352 1.00 35.14 H new ATOM 0 HB2 GLU A 567 -2.716 -4.157 -7.161 1.00 64.22 H new ATOM 0 HB3 GLU A 567 -3.434 -2.771 -7.957 1.00 64.22 H new ATOM 0 HG2 GLU A 567 -1.149 -1.943 -8.532 1.00 1.32 H new ATOM 0 HG3 GLU A 567 -0.459 -3.367 -7.779 1.00 1.32 H new ATOM 428 N ALA A 568 -4.050 -3.151 -4.513 1.00 62.13 N ATOM 429 CA ALA A 568 -5.312 -3.182 -3.785 1.00 31.32 C ATOM 430 C ALA A 568 -5.286 -2.224 -2.600 1.00 54.54 C ATOM 431 O ALA A 568 -6.107 -1.310 -2.510 1.00 32.44 O ATOM 432 CB ALA A 568 -5.614 -4.598 -3.314 1.00 43.51 C ATOM 0 H ALA A 568 -3.398 -3.893 -4.259 1.00 62.13 H new ATOM 0 HA ALA A 568 -6.102 -2.859 -4.463 1.00 31.32 H new ATOM 0 HB1 ALA A 568 -6.559 -4.607 -2.772 1.00 43.51 H new ATOM 0 HB2 ALA A 568 -5.684 -5.261 -4.176 1.00 43.51 H new ATOM 0 HB3 ALA A 568 -4.815 -4.941 -2.656 1.00 43.51 H new ATOM 438 N VAL A 569 -4.339 -2.436 -1.692 1.00 51.13 N ATOM 439 CA VAL A 569 -4.208 -1.590 -0.512 1.00 65.03 C ATOM 440 C VAL A 569 -4.097 -0.119 -0.901 1.00 34.05 C ATOM 441 O VAL A 569 -4.594 0.758 -0.194 1.00 63.03 O ATOM 442 CB VAL A 569 -2.974 -1.981 0.324 1.00 74.20 C ATOM 443 CG1 VAL A 569 -2.947 -1.205 1.632 1.00 14.12 C ATOM 444 CG2 VAL A 569 -2.963 -3.480 0.585 1.00 71.33 C ATOM 0 H VAL A 569 -3.651 -3.187 -1.751 1.00 51.13 H new ATOM 0 HA VAL A 569 -5.107 -1.739 0.086 1.00 65.03 H new ATOM 0 HB VAL A 569 -2.078 -1.725 -0.241 1.00 74.20 H new ATOM 0 HG11 VAL A 569 -2.069 -1.495 2.209 1.00 14.12 H new ATOM 0 HG12 VAL A 569 -2.906 -0.137 1.420 1.00 14.12 H new ATOM 0 HG13 VAL A 569 -3.847 -1.427 2.205 1.00 14.12 H new ATOM 0 HG21 VAL A 569 -2.085 -3.740 1.177 1.00 71.33 H new ATOM 0 HG22 VAL A 569 -3.864 -3.761 1.130 1.00 71.33 H new ATOM 0 HG23 VAL A 569 -2.932 -4.014 -0.364 1.00 71.33 H new ATOM 454 N MET A 570 -3.445 0.142 -2.029 1.00 31.13 N ATOM 455 CA MET A 570 -3.272 1.507 -2.512 1.00 71.41 C ATOM 456 C MET A 570 -4.623 2.186 -2.717 1.00 64.34 C ATOM 457 O MET A 570 -4.731 3.410 -2.644 1.00 25.10 O ATOM 458 CB MET A 570 -2.481 1.511 -3.822 1.00 32.25 C ATOM 459 CG MET A 570 -0.978 1.420 -3.622 1.00 65.33 C ATOM 460 SD MET A 570 -0.069 2.590 -4.650 1.00 52.14 S ATOM 461 CE MET A 570 1.526 2.590 -3.836 1.00 65.22 C ATOM 0 H MET A 570 -3.028 -0.573 -2.625 1.00 31.13 H new ATOM 0 HA MET A 570 -2.716 2.065 -1.759 1.00 71.41 H new ATOM 0 HB2 MET A 570 -2.809 0.674 -4.438 1.00 32.25 H new ATOM 0 HB3 MET A 570 -2.712 2.422 -4.374 1.00 32.25 H new ATOM 0 HG2 MET A 570 -0.743 1.604 -2.574 1.00 65.33 H new ATOM 0 HG3 MET A 570 -0.646 0.407 -3.850 1.00 65.33 H new ATOM 0 HE1 MET A 570 1.766 3.601 -3.506 1.00 65.22 H new ATOM 0 HE2 MET A 570 1.494 1.924 -2.973 1.00 65.22 H new ATOM 0 HE3 MET A 570 2.290 2.245 -4.533 1.00 65.22 H new ATOM 471 N ARG A 571 -5.650 1.383 -2.977 1.00 1.43 N ATOM 472 CA ARG A 571 -6.993 1.908 -3.195 1.00 15.12 C ATOM 473 C ARG A 571 -7.642 2.307 -1.872 1.00 40.25 C ATOM 474 O ARG A 571 -8.691 2.951 -1.855 1.00 12.23 O ATOM 475 CB ARG A 571 -7.860 0.868 -3.908 1.00 0.33 C ATOM 476 CG ARG A 571 -9.216 1.400 -4.339 1.00 53.45 C ATOM 477 CD ARG A 571 -10.309 0.996 -3.363 1.00 14.33 C ATOM 478 NE ARG A 571 -10.945 -0.262 -3.741 1.00 35.00 N ATOM 479 CZ ARG A 571 -11.807 -0.377 -4.745 1.00 63.53 C ATOM 480 NH1 ARG A 571 -12.134 0.685 -5.468 1.00 65.12 N ATOM 481 NH2 ARG A 571 -12.344 -1.558 -5.029 1.00 45.45 N ATOM 0 H ARG A 571 -5.578 0.368 -3.042 1.00 1.43 H new ATOM 0 HA ARG A 571 -6.912 2.796 -3.822 1.00 15.12 H new ATOM 0 HB2 ARG A 571 -7.327 0.503 -4.786 1.00 0.33 H new ATOM 0 HB3 ARG A 571 -8.007 0.015 -3.246 1.00 0.33 H new ATOM 0 HG2 ARG A 571 -9.175 2.487 -4.412 1.00 53.45 H new ATOM 0 HG3 ARG A 571 -9.457 1.023 -5.333 1.00 53.45 H new ATOM 0 HD2 ARG A 571 -9.885 0.901 -2.363 1.00 14.33 H new ATOM 0 HD3 ARG A 571 -11.062 1.783 -3.317 1.00 14.33 H new ATOM 0 HE ARG A 571 -10.715 -1.099 -3.205 1.00 35.00 H new ATOM 0 HH11 ARG A 571 -11.723 1.594 -5.254 1.00 65.12 H new ATOM 0 HH12 ARG A 571 -12.796 0.593 -6.238 1.00 65.12 H new ATOM 0 HH21 ARG A 571 -12.095 -2.378 -4.476 1.00 45.45 H new ATOM 0 HH22 ARG A 571 -13.006 -1.645 -5.800 1.00 45.45 H new ATOM 495 N ARG A 572 -7.012 1.920 -0.769 1.00 62.11 N ATOM 496 CA ARG A 572 -7.528 2.235 0.557 1.00 14.23 C ATOM 497 C ARG A 572 -6.864 3.490 1.115 1.00 1.34 C ATOM 498 O ARG A 572 -7.523 4.340 1.716 1.00 63.34 O ATOM 499 CB ARG A 572 -7.303 1.059 1.509 1.00 55.31 C ATOM 500 CG ARG A 572 -8.039 1.196 2.832 1.00 15.10 C ATOM 501 CD ARG A 572 -9.426 0.577 2.764 1.00 30.10 C ATOM 502 NE ARG A 572 -10.392 1.465 2.122 1.00 23.45 N ATOM 503 CZ ARG A 572 -11.633 1.103 1.816 1.00 21.21 C ATOM 504 NH1 ARG A 572 -12.057 -0.123 2.093 1.00 11.13 N ATOM 505 NH2 ARG A 572 -12.453 1.967 1.233 1.00 62.12 N ATOM 0 H ARG A 572 -6.142 1.387 -0.767 1.00 62.11 H new ATOM 0 HA ARG A 572 -8.598 2.420 0.468 1.00 14.23 H new ATOM 0 HB2 ARG A 572 -7.623 0.139 1.019 1.00 55.31 H new ATOM 0 HB3 ARG A 572 -6.235 0.961 1.705 1.00 55.31 H new ATOM 0 HG2 ARG A 572 -7.463 0.714 3.622 1.00 15.10 H new ATOM 0 HG3 ARG A 572 -8.122 2.250 3.096 1.00 15.10 H new ATOM 0 HD2 ARG A 572 -9.377 -0.363 2.214 1.00 30.10 H new ATOM 0 HD3 ARG A 572 -9.766 0.339 3.772 1.00 30.10 H new ATOM 0 HE ARG A 572 -10.098 2.415 1.896 1.00 23.45 H new ATOM 0 HH11 ARG A 572 -11.430 -0.790 2.542 1.00 11.13 H new ATOM 0 HH12 ARG A 572 -13.010 -0.398 1.857 1.00 11.13 H new ATOM 0 HH21 ARG A 572 -12.131 2.911 1.019 1.00 62.12 H new ATOM 0 HH22 ARG A 572 -13.406 1.688 0.999 1.00 62.12 H new ATOM 519 N PHE A 573 -5.554 3.599 0.915 1.00 34.14 N ATOM 520 CA PHE A 573 -4.800 4.748 1.400 1.00 41.34 C ATOM 521 C PHE A 573 -4.228 5.553 0.237 1.00 62.14 C ATOM 522 O PHE A 573 -3.022 5.554 -0.018 1.00 53.21 O ATOM 523 CB PHE A 573 -3.668 4.290 2.322 1.00 15.44 C ATOM 524 CG PHE A 573 -4.140 3.864 3.684 1.00 11.40 C ATOM 525 CD1 PHE A 573 -4.977 2.770 3.830 1.00 23.30 C ATOM 526 CD2 PHE A 573 -3.748 4.559 4.816 1.00 1.30 C ATOM 527 CE1 PHE A 573 -5.413 2.375 5.081 1.00 13.33 C ATOM 528 CE2 PHE A 573 -4.180 4.169 6.070 1.00 42.44 C ATOM 529 CZ PHE A 573 -5.014 3.077 6.202 1.00 20.25 C ATOM 0 H PHE A 573 -4.993 2.905 0.420 1.00 34.14 H new ATOM 0 HA PHE A 573 -5.481 5.387 1.962 1.00 41.34 H new ATOM 0 HB2 PHE A 573 -3.141 3.459 1.852 1.00 15.44 H new ATOM 0 HB3 PHE A 573 -2.949 5.102 2.433 1.00 15.44 H new ATOM 0 HD1 PHE A 573 -5.293 2.219 2.956 1.00 23.30 H new ATOM 0 HD2 PHE A 573 -3.097 5.415 4.718 1.00 1.30 H new ATOM 0 HE1 PHE A 573 -6.064 1.519 5.182 1.00 13.33 H new ATOM 0 HE2 PHE A 573 -3.865 4.718 6.945 1.00 42.44 H new ATOM 0 HZ PHE A 573 -5.354 2.772 7.181 1.00 20.25 H new ATOM 539 N PRO A 574 -5.111 6.255 -0.488 1.00 75.42 N ATOM 540 CA PRO A 574 -4.719 7.077 -1.637 1.00 70.13 C ATOM 541 C PRO A 574 -3.929 8.314 -1.221 1.00 72.34 C ATOM 542 O PRO A 574 -3.390 9.029 -2.066 1.00 33.33 O ATOM 543 CB PRO A 574 -6.057 7.480 -2.259 1.00 15.45 C ATOM 544 CG PRO A 574 -7.033 7.416 -1.133 1.00 44.21 C ATOM 545 CD PRO A 574 -6.562 6.300 -0.242 1.00 74.32 C ATOM 0 HA PRO A 574 -4.063 6.537 -2.320 1.00 70.13 H new ATOM 0 HB2 PRO A 574 -6.010 8.482 -2.685 1.00 15.45 H new ATOM 0 HB3 PRO A 574 -6.338 6.803 -3.066 1.00 15.45 H new ATOM 0 HG2 PRO A 574 -7.066 8.361 -0.591 1.00 44.21 H new ATOM 0 HG3 PRO A 574 -8.041 7.224 -1.500 1.00 44.21 H new ATOM 0 HD2 PRO A 574 -6.786 6.501 0.806 1.00 74.32 H new ATOM 0 HD3 PRO A 574 -7.042 5.354 -0.495 1.00 74.32 H new ATOM 553 N GLN A 575 -3.865 8.558 0.083 1.00 72.12 N ATOM 554 CA GLN A 575 -3.142 9.710 0.609 1.00 43.03 C ATOM 555 C GLN A 575 -1.915 9.267 1.400 1.00 2.02 C ATOM 556 O GLN A 575 -1.035 10.073 1.705 1.00 43.12 O ATOM 557 CB GLN A 575 -4.058 10.553 1.497 1.00 20.42 C ATOM 558 CG GLN A 575 -4.380 9.901 2.832 1.00 41.54 C ATOM 559 CD GLN A 575 -5.598 10.510 3.500 1.00 24.12 C ATOM 560 OE1 GLN A 575 -6.733 10.131 3.210 1.00 14.33 O ATOM 561 NE2 GLN A 575 -5.367 11.458 4.400 1.00 42.43 N ATOM 0 H GLN A 575 -4.304 7.974 0.795 1.00 72.12 H new ATOM 0 HA GLN A 575 -2.810 10.315 -0.235 1.00 43.03 H new ATOM 0 HB2 GLN A 575 -3.586 11.519 1.678 1.00 20.42 H new ATOM 0 HB3 GLN A 575 -4.988 10.748 0.964 1.00 20.42 H new ATOM 0 HG2 GLN A 575 -4.549 8.835 2.680 1.00 41.54 H new ATOM 0 HG3 GLN A 575 -3.520 9.997 3.495 1.00 41.54 H new ATOM 0 HE21 GLN A 575 -4.409 11.741 4.609 1.00 42.43 H new ATOM 0 HE22 GLN A 575 -6.147 11.904 4.883 1.00 42.43 H new ATOM 570 N LEU A 576 -1.863 7.981 1.730 1.00 11.13 N ATOM 571 CA LEU A 576 -0.744 7.430 2.487 1.00 51.33 C ATOM 572 C LEU A 576 -0.120 6.247 1.753 1.00 50.13 C ATOM 573 O LEU A 576 -0.738 5.190 1.616 1.00 4.52 O ATOM 574 CB LEU A 576 -1.209 6.993 3.877 1.00 4.45 C ATOM 575 CG LEU A 576 -0.608 7.760 5.057 1.00 61.04 C ATOM 576 CD1 LEU A 576 -1.052 7.145 6.374 1.00 32.14 C ATOM 577 CD2 LEU A 576 0.911 7.780 4.962 1.00 74.32 C ATOM 0 H LEU A 576 -2.582 7.301 1.485 1.00 11.13 H new ATOM 0 HA LEU A 576 0.011 8.209 2.591 1.00 51.33 H new ATOM 0 HB2 LEU A 576 -2.294 7.088 3.922 1.00 4.45 H new ATOM 0 HB3 LEU A 576 -0.976 5.935 4.000 1.00 4.45 H new ATOM 0 HG LEU A 576 -0.969 8.788 5.019 1.00 61.04 H new ATOM 0 HD11 LEU A 576 -0.615 7.703 7.202 1.00 32.14 H new ATOM 0 HD12 LEU A 576 -2.139 7.182 6.445 1.00 32.14 H new ATOM 0 HD13 LEU A 576 -0.721 6.108 6.421 1.00 32.14 H new ATOM 0 HD21 LEU A 576 1.321 8.330 5.809 1.00 74.32 H new ATOM 0 HD22 LEU A 576 1.290 6.758 4.975 1.00 74.32 H new ATOM 0 HD23 LEU A 576 1.211 8.267 4.034 1.00 74.32 H new ATOM 589 N LEU A 577 1.109 6.432 1.282 1.00 64.02 N ATOM 590 CA LEU A 577 1.819 5.379 0.563 1.00 4.22 C ATOM 591 C LEU A 577 3.204 5.151 1.161 1.00 74.34 C ATOM 592 O LEU A 577 4.156 5.862 0.838 1.00 14.04 O ATOM 593 CB LEU A 577 1.944 5.742 -0.918 1.00 74.40 C ATOM 594 CG LEU A 577 0.659 5.650 -1.742 1.00 11.40 C ATOM 595 CD1 LEU A 577 0.002 4.291 -1.557 1.00 34.43 C ATOM 596 CD2 LEU A 577 -0.302 6.765 -1.357 1.00 41.45 C ATOM 0 H LEU A 577 1.634 7.300 1.385 1.00 64.02 H new ATOM 0 HA LEU A 577 1.246 4.457 0.658 1.00 4.22 H new ATOM 0 HB2 LEU A 577 2.327 6.760 -0.991 1.00 74.40 H new ATOM 0 HB3 LEU A 577 2.690 5.088 -1.370 1.00 74.40 H new ATOM 0 HG LEU A 577 0.916 5.766 -2.795 1.00 11.40 H new ATOM 0 HD11 LEU A 577 -0.911 4.244 -2.151 1.00 34.43 H new ATOM 0 HD12 LEU A 577 0.687 3.508 -1.883 1.00 34.43 H new ATOM 0 HD13 LEU A 577 -0.242 4.145 -0.505 1.00 34.43 H new ATOM 0 HD21 LEU A 577 -1.211 6.684 -1.953 1.00 41.45 H new ATOM 0 HD22 LEU A 577 -0.553 6.680 -0.300 1.00 41.45 H new ATOM 0 HD23 LEU A 577 0.168 7.731 -1.542 1.00 41.45 H new ATOM 608 N ASP A 578 3.308 4.152 2.031 1.00 43.10 N ATOM 609 CA ASP A 578 4.578 3.827 2.671 1.00 62.50 C ATOM 610 C ASP A 578 4.895 2.342 2.525 1.00 44.24 C ATOM 611 O ASP A 578 4.004 1.500 2.407 1.00 2.34 O ATOM 612 CB ASP A 578 4.540 4.209 4.152 1.00 71.13 C ATOM 613 CG ASP A 578 5.176 5.559 4.417 1.00 71.03 C ATOM 614 OD1 ASP A 578 6.082 5.630 5.274 1.00 63.31 O ATOM 615 OD2 ASP A 578 4.769 6.544 3.768 1.00 53.55 O ATOM 0 H ASP A 578 2.530 3.554 2.309 1.00 43.10 H new ATOM 0 HA ASP A 578 5.363 4.399 2.176 1.00 62.50 H new ATOM 0 HB2 ASP A 578 3.505 4.225 4.494 1.00 71.13 H new ATOM 0 HB3 ASP A 578 5.057 3.446 4.735 1.00 71.13 H new ATOM 621 N PRO A 579 6.195 2.011 2.530 1.00 21.44 N ATOM 622 CA PRO A 579 6.660 0.627 2.398 1.00 5.14 C ATOM 623 C PRO A 579 6.340 -0.212 3.632 1.00 62.22 C ATOM 624 O PRO A 579 5.805 -1.314 3.521 1.00 53.24 O ATOM 625 CB PRO A 579 8.175 0.776 2.232 1.00 33.10 C ATOM 626 CG PRO A 579 8.502 2.072 2.889 1.00 44.14 C ATOM 627 CD PRO A 579 7.311 2.962 2.666 1.00 12.43 C ATOM 0 HA PRO A 579 6.175 0.111 1.569 1.00 5.14 H new ATOM 0 HB2 PRO A 579 8.708 -0.051 2.701 1.00 33.10 H new ATOM 0 HB3 PRO A 579 8.459 0.783 1.180 1.00 33.10 H new ATOM 0 HG2 PRO A 579 8.691 1.933 3.953 1.00 44.14 H new ATOM 0 HG3 PRO A 579 9.403 2.511 2.460 1.00 44.14 H new ATOM 0 HD2 PRO A 579 7.158 3.645 3.502 1.00 12.43 H new ATOM 0 HD3 PRO A 579 7.429 3.574 1.772 1.00 12.43 H new ATOM 635 N GLN A 580 6.672 0.318 4.805 1.00 72.22 N ATOM 636 CA GLN A 580 6.419 -0.384 6.058 1.00 43.14 C ATOM 637 C GLN A 580 4.969 -0.211 6.495 1.00 13.10 C ATOM 638 O GLN A 580 4.287 -1.185 6.814 1.00 62.43 O ATOM 639 CB GLN A 580 7.359 0.127 7.151 1.00 1.44 C ATOM 640 CG GLN A 580 8.775 -0.412 7.038 1.00 64.04 C ATOM 641 CD GLN A 580 9.828 0.649 7.291 1.00 13.31 C ATOM 642 OE1 GLN A 580 10.692 0.490 8.154 1.00 11.31 O ATOM 643 NE2 GLN A 580 9.759 1.742 6.540 1.00 64.24 N ATOM 0 H GLN A 580 7.116 1.230 4.914 1.00 72.22 H new ATOM 0 HA GLN A 580 6.606 -1.446 5.896 1.00 43.14 H new ATOM 0 HB2 GLN A 580 7.390 1.216 7.112 1.00 1.44 H new ATOM 0 HB3 GLN A 580 6.952 -0.146 8.125 1.00 1.44 H new ATOM 0 HG2 GLN A 580 8.907 -1.226 7.751 1.00 64.04 H new ATOM 0 HG3 GLN A 580 8.921 -0.832 6.043 1.00 64.04 H new ATOM 0 HE21 GLN A 580 9.026 1.832 5.836 1.00 64.24 H new ATOM 0 HE22 GLN A 580 10.439 2.492 6.667 1.00 64.24 H new ATOM 652 N GLN A 581 4.505 1.034 6.509 1.00 33.10 N ATOM 653 CA GLN A 581 3.135 1.333 6.909 1.00 54.51 C ATOM 654 C GLN A 581 2.144 0.440 6.171 1.00 43.13 C ATOM 655 O GLN A 581 1.105 0.064 6.715 1.00 74.20 O ATOM 656 CB GLN A 581 2.812 2.805 6.640 1.00 62.41 C ATOM 657 CG GLN A 581 2.132 3.502 7.807 1.00 44.12 C ATOM 658 CD GLN A 581 2.022 5.001 7.607 1.00 74.44 C ATOM 659 OE1 GLN A 581 0.947 5.581 7.761 1.00 73.21 O ATOM 660 NE2 GLN A 581 3.134 5.636 7.259 1.00 0.43 N ATOM 0 H GLN A 581 5.057 1.851 6.248 1.00 33.10 H new ATOM 0 HA GLN A 581 3.045 1.138 7.978 1.00 54.51 H new ATOM 0 HB2 GLN A 581 3.735 3.333 6.400 1.00 62.41 H new ATOM 0 HB3 GLN A 581 2.169 2.873 5.763 1.00 62.41 H new ATOM 0 HG2 GLN A 581 1.135 3.083 7.944 1.00 44.12 H new ATOM 0 HG3 GLN A 581 2.691 3.301 8.721 1.00 44.12 H new ATOM 0 HE21 GLN A 581 4.003 5.115 7.142 1.00 0.43 H new ATOM 0 HE22 GLN A 581 3.119 6.645 7.108 1.00 0.43 H new ATOM 669 N LEU A 582 2.471 0.103 4.928 1.00 41.32 N ATOM 670 CA LEU A 582 1.610 -0.747 4.113 1.00 64.21 C ATOM 671 C LEU A 582 1.594 -2.176 4.647 1.00 35.30 C ATOM 672 O LEU A 582 0.551 -2.828 4.669 1.00 35.23 O ATOM 673 CB LEU A 582 2.082 -0.739 2.659 1.00 53.25 C ATOM 674 CG LEU A 582 1.461 0.330 1.758 1.00 44.13 C ATOM 675 CD1 LEU A 582 2.147 0.349 0.401 1.00 62.43 C ATOM 676 CD2 LEU A 582 -0.034 0.093 1.599 1.00 4.13 C ATOM 0 H LEU A 582 3.327 0.406 4.462 1.00 41.32 H new ATOM 0 HA LEU A 582 0.596 -0.349 4.161 1.00 64.21 H new ATOM 0 HB2 LEU A 582 3.164 -0.610 2.650 1.00 53.25 H new ATOM 0 HB3 LEU A 582 1.874 -1.717 2.225 1.00 53.25 H new ATOM 0 HG LEU A 582 1.606 1.302 2.229 1.00 44.13 H new ATOM 0 HD11 LEU A 582 1.692 1.116 -0.226 1.00 62.43 H new ATOM 0 HD12 LEU A 582 3.206 0.569 0.532 1.00 62.43 H new ATOM 0 HD13 LEU A 582 2.035 -0.624 -0.077 1.00 62.43 H new ATOM 0 HD21 LEU A 582 -0.458 0.863 0.955 1.00 4.13 H new ATOM 0 HD22 LEU A 582 -0.202 -0.887 1.152 1.00 4.13 H new ATOM 0 HD23 LEU A 582 -0.515 0.132 2.577 1.00 4.13 H new ATOM 688 N ALA A 583 2.757 -2.655 5.076 1.00 11.34 N ATOM 689 CA ALA A 583 2.875 -4.005 5.614 1.00 64.04 C ATOM 690 C ALA A 583 1.847 -4.250 6.713 1.00 63.05 C ATOM 691 O ALA A 583 1.399 -5.378 6.915 1.00 0.02 O ATOM 692 CB ALA A 583 4.282 -4.241 6.142 1.00 50.34 C ATOM 0 H ALA A 583 3.631 -2.129 5.062 1.00 11.34 H new ATOM 0 HA ALA A 583 2.679 -4.710 4.806 1.00 64.04 H new ATOM 0 HB1 ALA A 583 4.356 -5.253 6.541 1.00 50.34 H new ATOM 0 HB2 ALA A 583 5.000 -4.117 5.332 1.00 50.34 H new ATOM 0 HB3 ALA A 583 4.499 -3.523 6.933 1.00 50.34 H new ATOM 698 N ALA A 584 1.479 -3.188 7.420 1.00 13.21 N ATOM 699 CA ALA A 584 0.503 -3.288 8.498 1.00 14.44 C ATOM 700 C ALA A 584 -0.897 -3.545 7.949 1.00 3.34 C ATOM 701 O ALA A 584 -1.574 -4.482 8.369 1.00 31.51 O ATOM 702 CB ALA A 584 0.516 -2.022 9.343 1.00 63.23 C ATOM 0 H ALA A 584 1.842 -2.247 7.266 1.00 13.21 H new ATOM 0 HA ALA A 584 0.780 -4.134 9.127 1.00 14.44 H new ATOM 0 HB1 ALA A 584 -0.218 -2.112 10.144 1.00 63.23 H new ATOM 0 HB2 ALA A 584 1.508 -1.882 9.773 1.00 63.23 H new ATOM 0 HB3 ALA A 584 0.268 -1.165 8.718 1.00 63.23 H new ATOM 708 N GLU A 585 -1.322 -2.706 7.011 1.00 51.15 N ATOM 709 CA GLU A 585 -2.642 -2.843 6.406 1.00 32.03 C ATOM 710 C GLU A 585 -2.741 -4.135 5.603 1.00 73.55 C ATOM 711 O GLU A 585 -3.707 -4.889 5.733 1.00 10.30 O ATOM 712 CB GLU A 585 -2.942 -1.644 5.504 1.00 32.20 C ATOM 713 CG GLU A 585 -3.288 -0.378 6.270 1.00 31.01 C ATOM 714 CD GLU A 585 -4.452 -0.572 7.223 1.00 25.40 C ATOM 715 OE1 GLU A 585 -5.612 -0.496 6.766 1.00 65.25 O ATOM 716 OE2 GLU A 585 -4.203 -0.800 8.425 1.00 41.34 O ATOM 0 H GLU A 585 -0.773 -1.925 6.653 1.00 51.15 H new ATOM 0 HA GLU A 585 -3.379 -2.877 7.209 1.00 32.03 H new ATOM 0 HB2 GLU A 585 -2.076 -1.450 4.871 1.00 32.20 H new ATOM 0 HB3 GLU A 585 -3.771 -1.896 4.842 1.00 32.20 H new ATOM 0 HG2 GLU A 585 -2.414 -0.048 6.832 1.00 31.01 H new ATOM 0 HG3 GLU A 585 -3.531 0.415 5.563 1.00 31.01 H new ATOM 724 N ILE A 586 -1.736 -4.386 4.770 1.00 15.42 N ATOM 725 CA ILE A 586 -1.709 -5.587 3.945 1.00 42.25 C ATOM 726 C ILE A 586 -1.905 -6.840 4.791 1.00 54.20 C ATOM 727 O ILE A 586 -2.605 -7.771 4.390 1.00 11.11 O ATOM 728 CB ILE A 586 -0.384 -5.707 3.169 1.00 32.42 C ATOM 729 CG1 ILE A 586 -0.180 -4.486 2.271 1.00 13.20 C ATOM 730 CG2 ILE A 586 -0.367 -6.986 2.345 1.00 55.02 C ATOM 731 CD1 ILE A 586 1.262 -4.258 1.878 1.00 61.30 C ATOM 0 H ILE A 586 -0.930 -3.773 4.649 1.00 15.42 H new ATOM 0 HA ILE A 586 -2.531 -5.500 3.234 1.00 42.25 H new ATOM 0 HB ILE A 586 0.436 -5.748 3.885 1.00 32.42 H new ATOM 0 HG12 ILE A 586 -0.779 -4.605 1.368 1.00 13.20 H new ATOM 0 HG13 ILE A 586 -0.552 -3.600 2.786 1.00 13.20 H new ATOM 0 HG21 ILE A 586 0.576 -7.057 1.802 1.00 55.02 H new ATOM 0 HG22 ILE A 586 -0.470 -7.846 3.006 1.00 55.02 H new ATOM 0 HG23 ILE A 586 -1.194 -6.973 1.635 1.00 55.02 H new ATOM 0 HD11 ILE A 586 1.331 -3.376 1.242 1.00 61.30 H new ATOM 0 HD12 ILE A 586 1.864 -4.107 2.774 1.00 61.30 H new ATOM 0 HD13 ILE A 586 1.633 -5.127 1.334 1.00 61.30 H new ATOM 743 N LEU A 587 -1.285 -6.857 5.966 1.00 61.45 N ATOM 744 CA LEU A 587 -1.392 -7.995 6.872 1.00 71.51 C ATOM 745 C LEU A 587 -2.853 -8.341 7.141 1.00 14.30 C ATOM 746 O LEU A 587 -3.231 -9.512 7.157 1.00 72.12 O ATOM 747 CB LEU A 587 -0.676 -7.693 8.190 1.00 61.13 C ATOM 748 CG LEU A 587 0.806 -8.064 8.249 1.00 41.01 C ATOM 749 CD1 LEU A 587 1.500 -7.310 9.373 1.00 61.25 C ATOM 750 CD2 LEU A 587 0.972 -9.566 8.429 1.00 1.41 C ATOM 0 H LEU A 587 -0.703 -6.095 6.314 1.00 61.45 H new ATOM 0 HA LEU A 587 -0.916 -8.853 6.396 1.00 71.51 H new ATOM 0 HB2 LEU A 587 -0.772 -6.627 8.396 1.00 61.13 H new ATOM 0 HB3 LEU A 587 -1.194 -8.220 8.991 1.00 61.13 H new ATOM 0 HG LEU A 587 1.271 -7.778 7.306 1.00 41.01 H new ATOM 0 HD11 LEU A 587 2.554 -7.586 9.400 1.00 61.25 H new ATOM 0 HD12 LEU A 587 1.411 -6.237 9.201 1.00 61.25 H new ATOM 0 HD13 LEU A 587 1.033 -7.565 10.325 1.00 61.25 H new ATOM 0 HD21 LEU A 587 2.033 -9.813 8.469 1.00 1.41 H new ATOM 0 HD22 LEU A 587 0.492 -9.876 9.357 1.00 1.41 H new ATOM 0 HD23 LEU A 587 0.510 -10.086 7.590 1.00 1.41 H new