USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=5 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 75:sc= 1.23 USER MOD Single : A 556 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00269) USER MOD Single : A 558 CYS SG : rot 60:sc= 0.138 USER MOD Single : A 564 HIS : no HD1:sc= -1.55 K(o=-1.5,f=-2.6!) USER MOD Single : A 570 MET CE :methyl -107:sc= -4.6! (180deg=-11.6!) USER MOD Single : A 575 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 580 GLN : amide:sc= -0.346 X(o=-0.35,f=-0.033) USER MOD Single : A 581 GLN : amide:sc= -4.88! C(o=-4.9!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 548 5.892 11.943 -5.821 1.00 42.22 N ATOM 107 CA LYS A 548 7.250 11.446 -5.634 1.00 11.53 C ATOM 108 C LYS A 548 7.277 10.306 -4.621 1.00 24.43 C ATOM 109 O LYS A 548 8.050 9.359 -4.760 1.00 73.13 O ATOM 110 CB LYS A 548 8.169 12.578 -5.168 1.00 74.33 C ATOM 111 CG LYS A 548 9.620 12.391 -5.578 1.00 75.14 C ATOM 112 CD LYS A 548 9.886 12.965 -6.961 1.00 20.23 C ATOM 113 CE LYS A 548 9.657 11.927 -8.048 1.00 50.43 C ATOM 114 NZ LYS A 548 10.380 12.272 -9.304 1.00 63.31 N ATOM 0 HA LYS A 548 7.607 11.067 -6.591 1.00 11.53 H new ATOM 0 HB2 LYS A 548 7.804 13.521 -5.574 1.00 74.33 H new ATOM 0 HB3 LYS A 548 8.114 12.656 -4.082 1.00 74.33 H new ATOM 0 HG2 LYS A 548 10.270 12.876 -4.850 1.00 75.14 H new ATOM 0 HG3 LYS A 548 9.868 11.330 -5.569 1.00 75.14 H new ATOM 0 HD2 LYS A 548 9.235 13.822 -7.132 1.00 20.23 H new ATOM 0 HD3 LYS A 548 10.912 13.329 -7.014 1.00 20.23 H new ATOM 0 HE2 LYS A 548 9.989 10.951 -7.694 1.00 50.43 H new ATOM 0 HE3 LYS A 548 8.590 11.846 -8.254 1.00 50.43 H new ATOM 0 HZ1 LYS A 548 10.199 11.541 -10.021 1.00 63.31 H new ATOM 0 HZ2 LYS A 548 10.045 13.192 -9.656 1.00 63.31 H new ATOM 0 HZ3 LYS A 548 11.401 12.325 -9.113 1.00 63.31 H new ATOM 128 N GLU A 549 6.427 10.404 -3.604 1.00 31.24 N ATOM 129 CA GLU A 549 6.354 9.379 -2.568 1.00 20.31 C ATOM 130 C GLU A 549 5.985 8.026 -3.168 1.00 63.54 C ATOM 131 O GLU A 549 6.746 7.062 -3.069 1.00 3.12 O ATOM 132 CB GLU A 549 5.331 9.773 -1.501 1.00 32.33 C ATOM 133 CG GLU A 549 5.959 10.257 -0.205 1.00 31.34 C ATOM 134 CD GLU A 549 5.043 11.178 0.578 1.00 64.41 C ATOM 135 OE1 GLU A 549 5.148 12.409 0.401 1.00 61.54 O ATOM 136 OE2 GLU A 549 4.222 10.667 1.369 1.00 5.05 O ATOM 0 H GLU A 549 5.780 11.182 -3.475 1.00 31.24 H new ATOM 0 HA GLU A 549 7.337 9.296 -2.104 1.00 20.31 H new ATOM 0 HB2 GLU A 549 4.688 10.558 -1.899 1.00 32.33 H new ATOM 0 HB3 GLU A 549 4.693 8.916 -1.288 1.00 32.33 H new ATOM 0 HG2 GLU A 549 6.218 9.397 0.413 1.00 31.34 H new ATOM 0 HG3 GLU A 549 6.889 10.780 -0.429 1.00 31.34 H new ATOM 144 N ARG A 550 4.813 7.960 -3.790 1.00 60.50 N ATOM 145 CA ARG A 550 4.342 6.724 -4.404 1.00 40.33 C ATOM 146 C ARG A 550 5.396 6.148 -5.344 1.00 40.33 C ATOM 147 O ARG A 550 5.575 4.932 -5.423 1.00 11.34 O ATOM 148 CB ARG A 550 3.042 6.975 -5.171 1.00 1.11 C ATOM 149 CG ARG A 550 2.494 5.736 -5.861 1.00 34.02 C ATOM 150 CD ARG A 550 0.979 5.790 -5.981 1.00 75.43 C ATOM 151 NE ARG A 550 0.489 4.989 -7.100 1.00 42.32 N ATOM 152 CZ ARG A 550 -0.797 4.745 -7.323 1.00 32.01 C ATOM 153 NH1 ARG A 550 -1.719 5.238 -6.508 1.00 3.15 N ATOM 154 NH2 ARG A 550 -1.164 4.007 -8.362 1.00 52.24 N ATOM 0 H ARG A 550 4.172 8.748 -3.882 1.00 60.50 H new ATOM 0 HA ARG A 550 4.155 6.001 -3.610 1.00 40.33 H new ATOM 0 HB2 ARG A 550 2.291 7.358 -4.481 1.00 1.11 H new ATOM 0 HB3 ARG A 550 3.214 7.750 -5.918 1.00 1.11 H new ATOM 0 HG2 ARG A 550 2.936 5.645 -6.853 1.00 34.02 H new ATOM 0 HG3 ARG A 550 2.784 4.847 -5.300 1.00 34.02 H new ATOM 0 HD2 ARG A 550 0.529 5.432 -5.055 1.00 75.43 H new ATOM 0 HD3 ARG A 550 0.662 6.825 -6.110 1.00 75.43 H new ATOM 0 HE ARG A 550 1.173 4.595 -7.746 1.00 42.32 H new ATOM 0 HH11 ARG A 550 -1.441 5.806 -5.708 1.00 3.15 H new ATOM 0 HH12 ARG A 550 -2.706 5.049 -6.681 1.00 3.15 H new ATOM 0 HH21 ARG A 550 -0.458 3.626 -8.992 1.00 52.24 H new ATOM 0 HH22 ARG A 550 -2.152 3.821 -8.532 1.00 52.24 H new ATOM 168 N ALA A 551 6.092 7.029 -6.056 1.00 71.41 N ATOM 169 CA ALA A 551 7.129 6.608 -6.990 1.00 2.14 C ATOM 170 C ALA A 551 8.144 5.696 -6.307 1.00 44.33 C ATOM 171 O ALA A 551 8.322 4.544 -6.703 1.00 32.03 O ATOM 172 CB ALA A 551 7.826 7.822 -7.588 1.00 34.24 C ATOM 0 H ALA A 551 5.956 8.039 -6.004 1.00 71.41 H new ATOM 0 HA ALA A 551 6.654 6.044 -7.793 1.00 2.14 H new ATOM 0 HB1 ALA A 551 8.598 7.492 -8.283 1.00 34.24 H new ATOM 0 HB2 ALA A 551 7.097 8.435 -8.118 1.00 34.24 H new ATOM 0 HB3 ALA A 551 8.282 8.409 -6.791 1.00 34.24 H new ATOM 178 N GLY A 552 8.808 6.219 -5.281 1.00 51.24 N ATOM 179 CA GLY A 552 9.797 5.439 -4.562 1.00 61.14 C ATOM 180 C GLY A 552 9.172 4.343 -3.721 1.00 13.31 C ATOM 181 O GLY A 552 9.620 3.198 -3.748 1.00 64.34 O ATOM 0 H GLY A 552 8.678 7.170 -4.935 1.00 51.24 H new ATOM 0 HA2 GLY A 552 10.492 4.994 -5.274 1.00 61.14 H new ATOM 0 HA3 GLY A 552 10.378 6.099 -3.919 1.00 61.14 H new ATOM 185 N VAL A 553 8.134 4.696 -2.970 1.00 5.45 N ATOM 186 CA VAL A 553 7.447 3.735 -2.117 1.00 35.54 C ATOM 187 C VAL A 553 7.048 2.490 -2.901 1.00 22.53 C ATOM 188 O VAL A 553 7.427 1.373 -2.546 1.00 53.41 O ATOM 189 CB VAL A 553 6.187 4.351 -1.478 1.00 73.34 C ATOM 190 CG1 VAL A 553 5.428 3.304 -0.676 1.00 4.53 C ATOM 191 CG2 VAL A 553 6.559 5.538 -0.604 1.00 11.40 C ATOM 0 H VAL A 553 7.751 5.641 -2.935 1.00 5.45 H new ATOM 0 HA VAL A 553 8.146 3.456 -1.329 1.00 35.54 H new ATOM 0 HB VAL A 553 5.534 4.707 -2.275 1.00 73.34 H new ATOM 0 HG11 VAL A 553 4.542 3.758 -0.232 1.00 4.53 H new ATOM 0 HG12 VAL A 553 5.128 2.489 -1.334 1.00 4.53 H new ATOM 0 HG13 VAL A 553 6.070 2.915 0.114 1.00 4.53 H new ATOM 0 HG21 VAL A 553 5.657 5.960 -0.161 1.00 11.40 H new ATOM 0 HG22 VAL A 553 7.233 5.210 0.188 1.00 11.40 H new ATOM 0 HG23 VAL A 553 7.054 6.296 -1.211 1.00 11.40 H new ATOM 201 N TYR A 554 6.284 2.690 -3.968 1.00 33.02 N ATOM 202 CA TYR A 554 5.832 1.582 -4.803 1.00 23.04 C ATOM 203 C TYR A 554 7.008 0.712 -5.237 1.00 14.31 C ATOM 204 O TYR A 554 6.918 -0.516 -5.245 1.00 50.43 O ATOM 205 CB TYR A 554 5.094 2.112 -6.033 1.00 22.21 C ATOM 206 CG TYR A 554 4.662 1.027 -6.994 1.00 15.01 C ATOM 207 CD1 TYR A 554 3.495 0.304 -6.777 1.00 11.41 C ATOM 208 CD2 TYR A 554 5.421 0.723 -8.117 1.00 14.43 C ATOM 209 CE1 TYR A 554 3.096 -0.689 -7.651 1.00 1.44 C ATOM 210 CE2 TYR A 554 5.029 -0.266 -8.998 1.00 24.42 C ATOM 211 CZ TYR A 554 3.866 -0.970 -8.760 1.00 42.23 C ATOM 212 OH TYR A 554 3.474 -1.958 -9.634 1.00 1.42 O ATOM 0 H TYR A 554 5.964 3.608 -4.276 1.00 33.02 H new ATOM 0 HA TYR A 554 5.149 0.970 -4.213 1.00 23.04 H new ATOM 0 HB2 TYR A 554 4.215 2.668 -5.707 1.00 22.21 H new ATOM 0 HB3 TYR A 554 5.740 2.815 -6.559 1.00 22.21 H new ATOM 0 HD1 TYR A 554 2.889 0.522 -5.910 1.00 11.41 H new ATOM 0 HD2 TYR A 554 6.333 1.269 -8.305 1.00 14.43 H new ATOM 0 HE1 TYR A 554 2.187 -1.242 -7.467 1.00 1.44 H new ATOM 0 HE2 TYR A 554 5.629 -0.487 -9.868 1.00 24.42 H new ATOM 0 HH TYR A 554 4.126 -2.028 -10.362 1.00 1.42 H new ATOM 222 N THR A 555 8.112 1.358 -5.596 1.00 5.24 N ATOM 223 CA THR A 555 9.307 0.646 -6.031 1.00 23.22 C ATOM 224 C THR A 555 9.748 -0.376 -4.990 1.00 52.31 C ATOM 225 O THR A 555 10.131 -1.496 -5.328 1.00 22.33 O ATOM 226 CB THR A 555 10.471 1.617 -6.306 1.00 61.34 C ATOM 227 OG1 THR A 555 10.043 2.659 -7.190 1.00 73.54 O ATOM 228 CG2 THR A 555 11.656 0.883 -6.917 1.00 35.33 C ATOM 0 H THR A 555 8.204 2.374 -5.594 1.00 5.24 H new ATOM 0 HA THR A 555 9.048 0.130 -6.956 1.00 23.22 H new ATOM 0 HB THR A 555 10.783 2.052 -5.356 1.00 61.34 H new ATOM 0 HG1 THR A 555 9.484 3.297 -6.698 1.00 73.54 H new ATOM 0 HG21 THR A 555 12.465 1.589 -7.102 1.00 35.33 H new ATOM 0 HG22 THR A 555 11.999 0.110 -6.229 1.00 35.33 H new ATOM 0 HG23 THR A 555 11.353 0.423 -7.858 1.00 35.33 H new ATOM 236 N LYS A 556 9.692 0.016 -3.722 1.00 33.11 N ATOM 237 CA LYS A 556 10.083 -0.867 -2.629 1.00 4.11 C ATOM 238 C LYS A 556 8.991 -1.892 -2.340 1.00 65.04 C ATOM 239 O LYS A 556 9.276 -3.013 -1.915 1.00 52.43 O ATOM 240 CB LYS A 556 10.377 -0.051 -1.368 1.00 2.34 C ATOM 241 CG LYS A 556 11.847 0.291 -1.195 1.00 10.34 C ATOM 242 CD LYS A 556 12.210 1.575 -1.922 1.00 41.04 C ATOM 243 CE LYS A 556 13.648 1.986 -1.643 1.00 75.13 C ATOM 244 NZ LYS A 556 13.798 2.595 -0.293 1.00 4.13 N ATOM 0 H LYS A 556 9.379 0.940 -3.425 1.00 33.11 H new ATOM 0 HA LYS A 556 10.986 -1.399 -2.930 1.00 4.11 H new ATOM 0 HB2 LYS A 556 9.799 0.872 -1.400 1.00 2.34 H new ATOM 0 HB3 LYS A 556 10.037 -0.610 -0.496 1.00 2.34 H new ATOM 0 HG2 LYS A 556 12.075 0.396 -0.134 1.00 10.34 H new ATOM 0 HG3 LYS A 556 12.459 -0.528 -1.573 1.00 10.34 H new ATOM 0 HD2 LYS A 556 12.071 1.439 -2.994 1.00 41.04 H new ATOM 0 HD3 LYS A 556 11.536 2.373 -1.612 1.00 41.04 H new ATOM 0 HE2 LYS A 556 14.297 1.114 -1.722 1.00 75.13 H new ATOM 0 HE3 LYS A 556 13.976 2.697 -2.401 1.00 75.13 H new ATOM 0 HZ1 LYS A 556 14.785 2.893 -0.154 1.00 4.13 H new ATOM 0 HZ2 LYS A 556 13.173 3.422 -0.214 1.00 4.13 H new ATOM 0 HZ3 LYS A 556 13.542 1.896 0.433 1.00 4.13 H new ATOM 258 N LEU A 557 7.744 -1.504 -2.577 1.00 14.20 N ATOM 259 CA LEU A 557 6.609 -2.391 -2.344 1.00 24.41 C ATOM 260 C LEU A 557 6.764 -3.691 -3.127 1.00 43.32 C ATOM 261 O LEU A 557 6.297 -4.745 -2.697 1.00 63.42 O ATOM 262 CB LEU A 557 5.304 -1.697 -2.738 1.00 43.01 C ATOM 263 CG LEU A 557 4.522 -1.042 -1.600 1.00 35.23 C ATOM 264 CD1 LEU A 557 4.192 -2.063 -0.522 1.00 50.11 C ATOM 265 CD2 LEU A 557 5.308 0.121 -1.012 1.00 54.23 C ATOM 0 H LEU A 557 7.492 -0.581 -2.930 1.00 14.20 H new ATOM 0 HA LEU A 557 6.579 -2.630 -1.281 1.00 24.41 H new ATOM 0 HB2 LEU A 557 5.532 -0.933 -3.482 1.00 43.01 H new ATOM 0 HB3 LEU A 557 4.658 -2.430 -3.221 1.00 43.01 H new ATOM 0 HG LEU A 557 3.587 -0.655 -2.004 1.00 35.23 H new ATOM 0 HD11 LEU A 557 3.635 -1.578 0.280 1.00 50.11 H new ATOM 0 HD12 LEU A 557 3.588 -2.863 -0.951 1.00 50.11 H new ATOM 0 HD13 LEU A 557 5.116 -2.481 -0.121 1.00 50.11 H new ATOM 0 HD21 LEU A 557 4.736 0.575 -0.203 1.00 54.23 H new ATOM 0 HD22 LEU A 557 6.259 -0.242 -0.624 1.00 54.23 H new ATOM 0 HD23 LEU A 557 5.493 0.864 -1.787 1.00 54.23 H new ATOM 277 N CYS A 558 7.423 -3.607 -4.278 1.00 3.33 N ATOM 278 CA CYS A 558 7.641 -4.776 -5.122 1.00 22.15 C ATOM 279 C CYS A 558 8.545 -5.788 -4.424 1.00 60.04 C ATOM 280 O CYS A 558 8.633 -6.944 -4.836 1.00 41.32 O ATOM 281 CB CYS A 558 8.258 -4.360 -6.458 1.00 12.24 C ATOM 282 SG CYS A 558 7.237 -3.216 -7.417 1.00 35.23 S ATOM 0 H CYS A 558 7.815 -2.741 -4.648 1.00 3.33 H new ATOM 0 HA CYS A 558 6.675 -5.245 -5.308 1.00 22.15 H new ATOM 0 HB2 CYS A 558 9.226 -3.896 -6.270 1.00 12.24 H new ATOM 0 HB3 CYS A 558 8.443 -5.253 -7.055 1.00 12.24 H new ATOM 0 HG CYS A 558 7.043 -2.129 -6.731 1.00 35.23 H new ATOM 288 N GLY A 559 9.216 -5.344 -3.366 1.00 24.50 N ATOM 289 CA GLY A 559 10.107 -6.222 -2.629 1.00 74.44 C ATOM 290 C GLY A 559 9.551 -6.606 -1.273 1.00 51.50 C ATOM 291 O GLY A 559 10.173 -7.366 -0.530 1.00 44.15 O ATOM 0 H GLY A 559 9.159 -4.392 -3.006 1.00 24.50 H new ATOM 0 HA2 GLY A 559 10.288 -7.124 -3.213 1.00 74.44 H new ATOM 0 HA3 GLY A 559 11.070 -5.729 -2.497 1.00 74.44 H new ATOM 295 N VAL A 560 8.376 -6.077 -0.945 1.00 42.22 N ATOM 296 CA VAL A 560 7.737 -6.367 0.332 1.00 35.21 C ATOM 297 C VAL A 560 6.403 -7.078 0.131 1.00 40.14 C ATOM 298 O VAL A 560 5.952 -7.833 0.992 1.00 1.25 O ATOM 299 CB VAL A 560 7.502 -5.082 1.148 1.00 5.33 C ATOM 300 CG1 VAL A 560 7.063 -5.421 2.564 1.00 11.42 C ATOM 301 CG2 VAL A 560 8.759 -4.224 1.161 1.00 22.23 C ATOM 0 H VAL A 560 7.848 -5.445 -1.547 1.00 42.22 H new ATOM 0 HA VAL A 560 8.415 -7.020 0.883 1.00 35.21 H new ATOM 0 HB VAL A 560 6.704 -4.511 0.674 1.00 5.33 H new ATOM 0 HG11 VAL A 560 6.902 -4.501 3.125 1.00 11.42 H new ATOM 0 HG12 VAL A 560 6.136 -5.993 2.530 1.00 11.42 H new ATOM 0 HG13 VAL A 560 7.837 -6.013 3.053 1.00 11.42 H new ATOM 0 HG21 VAL A 560 8.576 -3.320 1.742 1.00 22.23 H new ATOM 0 HG22 VAL A 560 9.578 -4.785 1.611 1.00 22.23 H new ATOM 0 HG23 VAL A 560 9.024 -3.952 0.139 1.00 22.23 H new ATOM 311 N PHE A 561 5.775 -6.831 -1.014 1.00 41.15 N ATOM 312 CA PHE A 561 4.492 -7.447 -1.330 1.00 55.23 C ATOM 313 C PHE A 561 4.252 -7.462 -2.837 1.00 32.41 C ATOM 314 O PHE A 561 4.859 -6.708 -3.596 1.00 1.34 O ATOM 315 CB PHE A 561 3.356 -6.697 -0.630 1.00 70.41 C ATOM 316 CG PHE A 561 3.179 -7.087 0.810 1.00 74.22 C ATOM 317 CD1 PHE A 561 2.536 -8.267 1.148 1.00 64.31 C ATOM 318 CD2 PHE A 561 3.655 -6.274 1.825 1.00 11.13 C ATOM 319 CE1 PHE A 561 2.371 -8.629 2.472 1.00 65.51 C ATOM 320 CE2 PHE A 561 3.494 -6.631 3.151 1.00 42.12 C ATOM 321 CZ PHE A 561 2.851 -7.810 3.475 1.00 53.44 C ATOM 0 H PHE A 561 6.134 -6.209 -1.738 1.00 41.15 H new ATOM 0 HA PHE A 561 4.514 -8.476 -0.973 1.00 55.23 H new ATOM 0 HB2 PHE A 561 3.549 -5.626 -0.687 1.00 70.41 H new ATOM 0 HB3 PHE A 561 2.425 -6.882 -1.165 1.00 70.41 H new ATOM 0 HD1 PHE A 561 2.159 -8.912 0.368 1.00 64.31 H new ATOM 0 HD2 PHE A 561 4.158 -5.351 1.578 1.00 11.13 H new ATOM 0 HE1 PHE A 561 1.867 -9.551 2.722 1.00 65.51 H new ATOM 0 HE2 PHE A 561 3.871 -5.988 3.933 1.00 42.12 H new ATOM 0 HZ PHE A 561 2.724 -8.091 4.510 1.00 53.44 H new ATOM 331 N PRO A 562 3.344 -8.345 -3.283 1.00 20.05 N ATOM 332 CA PRO A 562 3.003 -8.482 -4.702 1.00 13.43 C ATOM 333 C PRO A 562 2.235 -7.275 -5.232 1.00 31.45 C ATOM 334 O PRO A 562 1.794 -6.409 -4.476 1.00 3.11 O ATOM 335 CB PRO A 562 2.123 -9.734 -4.736 1.00 14.41 C ATOM 336 CG PRO A 562 1.538 -9.823 -3.369 1.00 14.52 C ATOM 337 CD PRO A 562 2.582 -9.277 -2.434 1.00 52.41 C ATOM 0 HA PRO A 562 3.891 -8.552 -5.330 1.00 13.43 H new ATOM 0 HB2 PRO A 562 1.345 -9.651 -5.495 1.00 14.41 H new ATOM 0 HB3 PRO A 562 2.708 -10.622 -4.975 1.00 14.41 H new ATOM 0 HG2 PRO A 562 0.615 -9.247 -3.302 1.00 14.52 H new ATOM 0 HG3 PRO A 562 1.290 -10.854 -3.117 1.00 14.52 H new ATOM 0 HD2 PRO A 562 2.132 -8.768 -1.582 1.00 52.41 H new ATOM 0 HD3 PRO A 562 3.217 -10.068 -2.034 1.00 52.41 H new ATOM 345 N PRO A 563 2.068 -7.216 -6.561 1.00 1.20 N ATOM 346 CA PRO A 563 1.352 -6.121 -7.221 1.00 10.40 C ATOM 347 C PRO A 563 -0.146 -6.154 -6.936 1.00 40.41 C ATOM 348 O PRO A 563 -0.749 -5.130 -6.612 1.00 32.55 O ATOM 349 CB PRO A 563 1.619 -6.368 -8.708 1.00 23.34 C ATOM 350 CG PRO A 563 1.887 -7.830 -8.807 1.00 53.33 C ATOM 351 CD PRO A 563 2.566 -8.215 -7.522 1.00 4.03 C ATOM 0 HA PRO A 563 1.687 -5.145 -6.870 1.00 10.40 H new ATOM 0 HB2 PRO A 563 0.762 -6.080 -9.317 1.00 23.34 H new ATOM 0 HB3 PRO A 563 2.470 -5.785 -9.060 1.00 23.34 H new ATOM 0 HG2 PRO A 563 0.960 -8.388 -8.941 1.00 53.33 H new ATOM 0 HG3 PRO A 563 2.521 -8.053 -9.665 1.00 53.33 H new ATOM 0 HD2 PRO A 563 2.306 -9.229 -7.218 1.00 4.03 H new ATOM 0 HD3 PRO A 563 3.651 -8.178 -7.614 1.00 4.03 H new ATOM 359 N HIS A 564 -0.742 -7.336 -7.060 1.00 1.02 N ATOM 360 CA HIS A 564 -2.170 -7.501 -6.814 1.00 63.33 C ATOM 361 C HIS A 564 -2.552 -6.956 -5.441 1.00 70.23 C ATOM 362 O HIS A 564 -3.691 -6.540 -5.222 1.00 72.23 O ATOM 363 CB HIS A 564 -2.559 -8.976 -6.916 1.00 30.51 C ATOM 364 CG HIS A 564 -2.457 -9.713 -5.616 1.00 72.22 C ATOM 365 ND1 HIS A 564 -1.292 -10.306 -5.176 1.00 61.11 N ATOM 366 CD2 HIS A 564 -3.383 -9.950 -4.658 1.00 21.53 C ATOM 367 CE1 HIS A 564 -1.507 -10.878 -4.005 1.00 62.21 C ATOM 368 NE2 HIS A 564 -2.768 -10.676 -3.667 1.00 74.12 N ATOM 0 H HIS A 564 -0.258 -8.193 -7.329 1.00 1.02 H new ATOM 0 HA HIS A 564 -2.712 -6.936 -7.573 1.00 63.33 H new ATOM 0 HB2 HIS A 564 -3.582 -9.049 -7.286 1.00 30.51 H new ATOM 0 HB3 HIS A 564 -1.918 -9.462 -7.651 1.00 30.51 H new ATOM 0 HD2 HIS A 564 -4.414 -9.628 -4.670 1.00 21.53 H new ATOM 0 HE1 HIS A 564 -0.776 -11.419 -3.423 1.00 62.21 H new ATOM 0 HE2 HIS A 564 -3.213 -11.005 -2.810 1.00 74.12 H new ATOM 377 N LEU A 565 -1.595 -6.960 -4.521 1.00 65.44 N ATOM 378 CA LEU A 565 -1.831 -6.466 -3.169 1.00 20.12 C ATOM 379 C LEU A 565 -1.666 -4.951 -3.106 1.00 53.21 C ATOM 380 O LEU A 565 -2.606 -4.228 -2.776 1.00 5.55 O ATOM 381 CB LEU A 565 -0.870 -7.136 -2.185 1.00 14.40 C ATOM 382 CG LEU A 565 -1.429 -8.329 -1.407 1.00 53.45 C ATOM 383 CD1 LEU A 565 -0.364 -8.917 -0.496 1.00 11.23 C ATOM 384 CD2 LEU A 565 -2.653 -7.914 -0.604 1.00 20.45 C ATOM 0 H LEU A 565 -0.648 -7.300 -4.686 1.00 65.44 H new ATOM 0 HA LEU A 565 -2.856 -6.713 -2.892 1.00 20.12 H new ATOM 0 HB2 LEU A 565 0.010 -7.467 -2.736 1.00 14.40 H new ATOM 0 HB3 LEU A 565 -0.534 -6.386 -1.469 1.00 14.40 H new ATOM 0 HG LEU A 565 -1.731 -9.096 -2.120 1.00 53.45 H new ATOM 0 HD11 LEU A 565 -0.779 -9.764 0.050 1.00 11.23 H new ATOM 0 HD12 LEU A 565 0.483 -9.251 -1.095 1.00 11.23 H new ATOM 0 HD13 LEU A 565 -0.031 -8.158 0.212 1.00 11.23 H new ATOM 0 HD21 LEU A 565 -3.038 -8.774 -0.057 1.00 20.45 H new ATOM 0 HD22 LEU A 565 -2.377 -7.130 0.101 1.00 20.45 H new ATOM 0 HD23 LEU A 565 -3.422 -7.540 -1.280 1.00 20.45 H new ATOM 396 N VAL A 566 -0.467 -4.477 -3.427 1.00 75.15 N ATOM 397 CA VAL A 566 -0.180 -3.047 -3.411 1.00 71.43 C ATOM 398 C VAL A 566 -1.229 -2.268 -4.196 1.00 50.34 C ATOM 399 O VAL A 566 -1.805 -1.303 -3.693 1.00 63.53 O ATOM 400 CB VAL A 566 1.212 -2.748 -3.998 1.00 70.22 C ATOM 401 CG1 VAL A 566 1.479 -1.250 -4.002 1.00 64.31 C ATOM 402 CG2 VAL A 566 2.289 -3.488 -3.218 1.00 54.45 C ATOM 0 H VAL A 566 0.322 -5.062 -3.702 1.00 75.15 H new ATOM 0 HA VAL A 566 -0.202 -2.731 -2.368 1.00 71.43 H new ATOM 0 HB VAL A 566 1.236 -3.100 -5.029 1.00 70.22 H new ATOM 0 HG11 VAL A 566 2.467 -1.058 -4.420 1.00 64.31 H new ATOM 0 HG12 VAL A 566 0.725 -0.748 -4.607 1.00 64.31 H new ATOM 0 HG13 VAL A 566 1.437 -0.870 -2.981 1.00 64.31 H new ATOM 0 HG21 VAL A 566 3.266 -3.265 -3.646 1.00 54.45 H new ATOM 0 HG22 VAL A 566 2.268 -3.168 -2.176 1.00 54.45 H new ATOM 0 HG23 VAL A 566 2.105 -4.561 -3.272 1.00 54.45 H new ATOM 412 N GLU A 567 -1.472 -2.693 -5.432 1.00 54.12 N ATOM 413 CA GLU A 567 -2.453 -2.032 -6.287 1.00 71.50 C ATOM 414 C GLU A 567 -3.800 -1.916 -5.579 1.00 44.31 C ATOM 415 O GLU A 567 -4.563 -0.981 -5.825 1.00 25.13 O ATOM 416 CB GLU A 567 -2.618 -2.801 -7.599 1.00 70.34 C ATOM 417 CG GLU A 567 -1.465 -2.605 -8.569 1.00 74.13 C ATOM 418 CD GLU A 567 -1.830 -2.982 -9.992 1.00 52.40 C ATOM 419 OE1 GLU A 567 -2.778 -2.381 -10.540 1.00 13.32 O ATOM 420 OE2 GLU A 567 -1.168 -3.876 -10.558 1.00 33.21 O ATOM 0 H GLU A 567 -1.004 -3.490 -5.863 1.00 54.12 H new ATOM 0 HA GLU A 567 -2.090 -1.028 -6.506 1.00 71.50 H new ATOM 0 HB2 GLU A 567 -2.719 -3.863 -7.377 1.00 70.34 H new ATOM 0 HB3 GLU A 567 -3.544 -2.487 -8.080 1.00 70.34 H new ATOM 0 HG2 GLU A 567 -1.147 -1.563 -8.543 1.00 74.13 H new ATOM 0 HG3 GLU A 567 -0.616 -3.206 -8.244 1.00 74.13 H new ATOM 428 N ALA A 568 -4.086 -2.873 -4.702 1.00 4.52 N ATOM 429 CA ALA A 568 -5.339 -2.877 -3.959 1.00 13.14 C ATOM 430 C ALA A 568 -5.252 -1.978 -2.729 1.00 22.04 C ATOM 431 O ALA A 568 -6.027 -1.034 -2.581 1.00 34.52 O ATOM 432 CB ALA A 568 -5.707 -4.296 -3.552 1.00 62.55 C ATOM 0 H ALA A 568 -3.467 -3.655 -4.489 1.00 4.52 H new ATOM 0 HA ALA A 568 -6.119 -2.483 -4.610 1.00 13.14 H new ATOM 0 HB1 ALA A 568 -6.645 -4.284 -2.998 1.00 62.55 H new ATOM 0 HB2 ALA A 568 -5.820 -4.912 -4.444 1.00 62.55 H new ATOM 0 HB3 ALA A 568 -4.919 -4.710 -2.923 1.00 62.55 H new ATOM 438 N VAL A 569 -4.302 -2.279 -1.849 1.00 70.13 N ATOM 439 CA VAL A 569 -4.113 -1.499 -0.632 1.00 44.24 C ATOM 440 C VAL A 569 -3.970 -0.014 -0.948 1.00 70.32 C ATOM 441 O VAL A 569 -4.450 0.838 -0.202 1.00 11.33 O ATOM 442 CB VAL A 569 -2.869 -1.967 0.148 1.00 75.12 C ATOM 443 CG1 VAL A 569 -2.776 -1.249 1.485 1.00 40.31 C ATOM 444 CG2 VAL A 569 -2.903 -3.476 0.345 1.00 14.13 C ATOM 0 H VAL A 569 -3.652 -3.057 -1.956 1.00 70.13 H new ATOM 0 HA VAL A 569 -4.999 -1.654 -0.016 1.00 44.24 H new ATOM 0 HB VAL A 569 -1.981 -1.718 -0.433 1.00 75.12 H new ATOM 0 HG11 VAL A 569 -1.892 -1.592 2.022 1.00 40.31 H new ATOM 0 HG12 VAL A 569 -2.704 -0.174 1.317 1.00 40.31 H new ATOM 0 HG13 VAL A 569 -3.666 -1.465 2.077 1.00 40.31 H new ATOM 0 HG21 VAL A 569 -2.018 -3.791 0.897 1.00 14.13 H new ATOM 0 HG22 VAL A 569 -3.797 -3.750 0.905 1.00 14.13 H new ATOM 0 HG23 VAL A 569 -2.919 -3.970 -0.627 1.00 14.13 H new ATOM 454 N MET A 570 -3.307 0.288 -2.060 1.00 12.11 N ATOM 455 CA MET A 570 -3.103 1.671 -2.476 1.00 23.31 C ATOM 456 C MET A 570 -4.438 2.391 -2.641 1.00 65.04 C ATOM 457 O MET A 570 -4.516 3.612 -2.501 1.00 3.31 O ATOM 458 CB MET A 570 -2.317 1.721 -3.788 1.00 34.32 C ATOM 459 CG MET A 570 -0.811 1.638 -3.598 1.00 15.45 C ATOM 460 SD MET A 570 0.098 2.545 -4.863 1.00 41.04 S ATOM 461 CE MET A 570 1.603 2.945 -3.978 1.00 25.43 C ATOM 0 H MET A 570 -2.902 -0.406 -2.689 1.00 12.11 H new ATOM 0 HA MET A 570 -2.531 2.178 -1.699 1.00 23.31 H new ATOM 0 HB2 MET A 570 -2.640 0.899 -4.427 1.00 34.32 H new ATOM 0 HB3 MET A 570 -2.558 2.646 -4.312 1.00 34.32 H new ATOM 0 HG2 MET A 570 -0.550 2.032 -2.616 1.00 15.45 H new ATOM 0 HG3 MET A 570 -0.503 0.592 -3.614 1.00 15.45 H new ATOM 0 HE1 MET A 570 1.609 4.007 -3.731 1.00 25.43 H new ATOM 0 HE2 MET A 570 1.652 2.359 -3.060 1.00 25.43 H new ATOM 0 HE3 MET A 570 2.465 2.713 -4.603 1.00 25.43 H new ATOM 471 N ARG A 571 -5.484 1.629 -2.941 1.00 30.20 N ATOM 472 CA ARG A 571 -6.814 2.196 -3.126 1.00 71.21 C ATOM 473 C ARG A 571 -7.451 2.540 -1.784 1.00 4.33 C ATOM 474 O ARG A 571 -8.434 3.278 -1.722 1.00 61.04 O ATOM 475 CB ARG A 571 -7.707 1.215 -3.890 1.00 12.10 C ATOM 476 CG ARG A 571 -8.848 1.886 -4.637 1.00 51.13 C ATOM 477 CD ARG A 571 -10.100 1.975 -3.779 1.00 23.24 C ATOM 478 NE ARG A 571 -11.319 1.865 -4.575 1.00 52.01 N ATOM 479 CZ ARG A 571 -12.540 1.840 -4.052 1.00 24.02 C ATOM 480 NH1 ARG A 571 -12.703 1.916 -2.739 1.00 25.43 N ATOM 481 NH2 ARG A 571 -13.600 1.737 -4.843 1.00 52.43 N ATOM 0 H ARG A 571 -5.436 0.617 -3.061 1.00 30.20 H new ATOM 0 HA ARG A 571 -6.713 3.114 -3.706 1.00 71.21 H new ATOM 0 HB2 ARG A 571 -7.096 0.658 -4.601 1.00 12.10 H new ATOM 0 HB3 ARG A 571 -8.120 0.490 -3.188 1.00 12.10 H new ATOM 0 HG2 ARG A 571 -8.544 2.887 -4.944 1.00 51.13 H new ATOM 0 HG3 ARG A 571 -9.068 1.326 -5.546 1.00 51.13 H new ATOM 0 HD2 ARG A 571 -10.083 1.183 -3.031 1.00 23.24 H new ATOM 0 HD3 ARG A 571 -10.103 2.923 -3.240 1.00 23.24 H new ATOM 0 HE ARG A 571 -11.228 1.804 -5.589 1.00 52.01 H new ATOM 0 HH11 ARG A 571 -11.890 1.994 -2.128 1.00 25.43 H new ATOM 0 HH12 ARG A 571 -13.641 1.897 -2.340 1.00 25.43 H new ATOM 0 HH21 ARG A 571 -13.478 1.677 -5.854 1.00 52.43 H new ATOM 0 HH22 ARG A 571 -14.537 1.718 -4.440 1.00 52.43 H new ATOM 495 N ARG A 572 -6.882 2.001 -0.709 1.00 51.02 N ATOM 496 CA ARG A 572 -7.395 2.251 0.632 1.00 20.52 C ATOM 497 C ARG A 572 -6.774 3.511 1.227 1.00 44.23 C ATOM 498 O ARG A 572 -7.466 4.334 1.825 1.00 12.34 O ATOM 499 CB ARG A 572 -7.111 1.053 1.541 1.00 61.22 C ATOM 500 CG ARG A 572 -7.766 1.156 2.909 1.00 42.54 C ATOM 501 CD ARG A 572 -7.573 -0.117 3.716 1.00 74.52 C ATOM 502 NE ARG A 572 -8.400 -0.132 4.921 1.00 74.14 N ATOM 503 CZ ARG A 572 -9.707 -0.371 4.912 1.00 64.40 C ATOM 504 NH1 ARG A 572 -10.332 -0.615 3.769 1.00 72.44 N ATOM 505 NH2 ARG A 572 -10.390 -0.367 6.050 1.00 64.41 N ATOM 0 H ARG A 572 -6.067 1.389 -0.742 1.00 51.02 H new ATOM 0 HA ARG A 572 -8.473 2.397 0.559 1.00 20.52 H new ATOM 0 HB2 ARG A 572 -7.458 0.144 1.049 1.00 61.22 H new ATOM 0 HB3 ARG A 572 -6.033 0.954 1.670 1.00 61.22 H new ATOM 0 HG2 ARG A 572 -7.343 2.001 3.453 1.00 42.54 H new ATOM 0 HG3 ARG A 572 -8.831 1.354 2.790 1.00 42.54 H new ATOM 0 HD2 ARG A 572 -7.819 -0.980 3.097 1.00 74.52 H new ATOM 0 HD3 ARG A 572 -6.524 -0.214 3.995 1.00 74.52 H new ATOM 0 HE ARG A 572 -7.949 0.051 5.818 1.00 74.14 H new ATOM 0 HH11 ARG A 572 -9.810 -0.620 2.893 1.00 72.44 H new ATOM 0 HH12 ARG A 572 -11.335 -0.798 3.765 1.00 72.44 H new ATOM 0 HH21 ARG A 572 -9.912 -0.180 6.931 1.00 64.41 H new ATOM 0 HH22 ARG A 572 -11.393 -0.550 6.043 1.00 64.41 H new ATOM 519 N PHE A 573 -5.464 3.656 1.057 1.00 42.13 N ATOM 520 CA PHE A 573 -4.749 4.815 1.577 1.00 40.53 C ATOM 521 C PHE A 573 -4.182 5.660 0.440 1.00 11.21 C ATOM 522 O PHE A 573 -2.975 5.696 0.202 1.00 65.15 O ATOM 523 CB PHE A 573 -3.619 4.369 2.508 1.00 40.44 C ATOM 524 CG PHE A 573 -4.091 3.987 3.882 1.00 22.13 C ATOM 525 CD1 PHE A 573 -4.981 2.940 4.057 1.00 24.44 C ATOM 526 CD2 PHE A 573 -3.644 4.676 4.998 1.00 11.25 C ATOM 527 CE1 PHE A 573 -5.416 2.585 5.321 1.00 44.42 C ATOM 528 CE2 PHE A 573 -4.076 4.325 6.264 1.00 13.51 C ATOM 529 CZ PHE A 573 -4.964 3.280 6.425 1.00 50.11 C ATOM 0 H PHE A 573 -4.876 2.985 0.563 1.00 42.13 H new ATOM 0 HA PHE A 573 -5.456 5.423 2.141 1.00 40.53 H new ATOM 0 HB2 PHE A 573 -3.104 3.519 2.060 1.00 40.44 H new ATOM 0 HB3 PHE A 573 -2.890 5.175 2.594 1.00 40.44 H new ATOM 0 HD1 PHE A 573 -5.339 2.395 3.196 1.00 24.44 H new ATOM 0 HD2 PHE A 573 -2.951 5.496 4.878 1.00 11.25 H new ATOM 0 HE1 PHE A 573 -6.108 1.765 5.444 1.00 44.42 H new ATOM 0 HE2 PHE A 573 -3.719 4.868 7.126 1.00 13.51 H new ATOM 0 HZ PHE A 573 -5.304 3.007 7.413 1.00 50.11 H new ATOM 539 N PRO A 574 -5.073 6.357 -0.281 1.00 32.31 N ATOM 540 CA PRO A 574 -4.687 7.214 -1.405 1.00 64.30 C ATOM 541 C PRO A 574 -3.933 8.460 -0.952 1.00 30.34 C ATOM 542 O PRO A 574 -3.403 9.208 -1.772 1.00 51.14 O ATOM 543 CB PRO A 574 -6.027 7.600 -2.036 1.00 30.45 C ATOM 544 CG PRO A 574 -7.014 7.485 -0.925 1.00 0.24 C ATOM 545 CD PRO A 574 -6.528 6.361 -0.052 1.00 41.24 C ATOM 0 HA PRO A 574 -4.009 6.705 -2.090 1.00 64.30 H new ATOM 0 HB2 PRO A 574 -5.999 8.613 -2.438 1.00 30.45 H new ATOM 0 HB3 PRO A 574 -6.282 6.936 -2.862 1.00 30.45 H new ATOM 0 HG2 PRO A 574 -7.078 8.416 -0.362 1.00 0.24 H new ATOM 0 HG3 PRO A 574 -8.012 7.276 -1.310 1.00 0.24 H new ATOM 0 HD2 PRO A 574 -6.769 6.533 0.997 1.00 41.24 H new ATOM 0 HD3 PRO A 574 -6.982 5.410 -0.331 1.00 41.24 H new ATOM 553 N GLN A 575 -3.890 8.675 0.360 1.00 65.12 N ATOM 554 CA GLN A 575 -3.201 9.831 0.921 1.00 3.21 C ATOM 555 C GLN A 575 -1.944 9.404 1.671 1.00 12.12 C ATOM 556 O GLN A 575 -1.089 10.230 1.993 1.00 12.55 O ATOM 557 CB GLN A 575 -4.133 10.600 1.859 1.00 4.24 C ATOM 558 CG GLN A 575 -4.363 9.906 3.191 1.00 30.14 C ATOM 559 CD GLN A 575 -5.392 10.614 4.049 1.00 11.44 C ATOM 560 OE1 GLN A 575 -5.108 11.650 4.653 1.00 51.20 O ATOM 561 NE2 GLN A 575 -6.598 10.061 4.108 1.00 22.31 N ATOM 0 H GLN A 575 -4.324 8.065 1.053 1.00 65.12 H new ATOM 0 HA GLN A 575 -2.907 10.482 0.098 1.00 3.21 H new ATOM 0 HB2 GLN A 575 -3.715 11.590 2.042 1.00 4.24 H new ATOM 0 HB3 GLN A 575 -5.093 10.746 1.364 1.00 4.24 H new ATOM 0 HG2 GLN A 575 -4.689 8.882 3.011 1.00 30.14 H new ATOM 0 HG3 GLN A 575 -3.420 9.849 3.734 1.00 30.14 H new ATOM 0 HE21 GLN A 575 -6.791 9.202 3.592 1.00 22.31 H new ATOM 0 HE22 GLN A 575 -7.331 10.495 4.669 1.00 22.31 H new ATOM 570 N LEU A 576 -1.836 8.109 1.947 1.00 61.52 N ATOM 571 CA LEU A 576 -0.683 7.572 2.660 1.00 60.31 C ATOM 572 C LEU A 576 -0.094 6.374 1.920 1.00 15.43 C ATOM 573 O LEU A 576 -0.692 5.297 1.886 1.00 51.22 O ATOM 574 CB LEU A 576 -1.081 7.163 4.079 1.00 61.11 C ATOM 575 CG LEU A 576 -0.466 7.987 5.211 1.00 3.31 C ATOM 576 CD1 LEU A 576 -0.867 7.419 6.563 1.00 33.31 C ATOM 577 CD2 LEU A 576 1.049 8.031 5.078 1.00 60.31 C ATOM 0 H LEU A 576 -2.533 7.411 1.688 1.00 61.52 H new ATOM 0 HA LEU A 576 0.076 8.353 2.713 1.00 60.31 H new ATOM 0 HB2 LEU A 576 -2.166 7.221 4.162 1.00 61.11 H new ATOM 0 HB3 LEU A 576 -0.806 6.119 4.226 1.00 61.11 H new ATOM 0 HG LEU A 576 -0.846 9.006 5.140 1.00 3.31 H new ATOM 0 HD11 LEU A 576 -0.420 8.018 7.356 1.00 33.31 H new ATOM 0 HD12 LEU A 576 -1.953 7.441 6.659 1.00 33.31 H new ATOM 0 HD13 LEU A 576 -0.516 6.390 6.644 1.00 33.31 H new ATOM 0 HD21 LEU A 576 1.469 8.622 5.892 1.00 60.31 H new ATOM 0 HD22 LEU A 576 1.448 7.017 5.122 1.00 60.31 H new ATOM 0 HD23 LEU A 576 1.317 8.485 4.124 1.00 60.31 H new ATOM 589 N LEU A 577 1.080 6.568 1.331 1.00 41.03 N ATOM 590 CA LEU A 577 1.751 5.503 0.592 1.00 34.05 C ATOM 591 C LEU A 577 3.128 5.217 1.183 1.00 31.42 C ATOM 592 O LEU A 577 4.103 5.900 0.871 1.00 53.12 O ATOM 593 CB LEU A 577 1.885 5.884 -0.882 1.00 54.21 C ATOM 594 CG LEU A 577 0.610 5.782 -1.721 1.00 14.15 C ATOM 595 CD1 LEU A 577 -0.003 4.397 -1.594 1.00 25.30 C ATOM 596 CD2 LEU A 577 -0.390 6.851 -1.302 1.00 20.40 C ATOM 0 H LEU A 577 1.588 7.452 1.350 1.00 41.03 H new ATOM 0 HA LEU A 577 1.146 4.600 0.673 1.00 34.05 H new ATOM 0 HB2 LEU A 577 2.253 6.908 -0.940 1.00 54.21 H new ATOM 0 HB3 LEU A 577 2.645 5.246 -1.334 1.00 54.21 H new ATOM 0 HG LEU A 577 0.871 5.946 -2.766 1.00 14.15 H new ATOM 0 HD11 LEU A 577 -0.909 4.343 -2.198 1.00 25.30 H new ATOM 0 HD12 LEU A 577 0.710 3.650 -1.943 1.00 25.30 H new ATOM 0 HD13 LEU A 577 -0.250 4.203 -0.550 1.00 25.30 H new ATOM 0 HD21 LEU A 577 -1.291 6.764 -1.909 1.00 20.40 H new ATOM 0 HD22 LEU A 577 -0.646 6.718 -0.251 1.00 20.40 H new ATOM 0 HD23 LEU A 577 0.050 7.838 -1.446 1.00 20.40 H new ATOM 608 N ASP A 578 3.201 4.200 2.035 1.00 71.13 N ATOM 609 CA ASP A 578 4.459 3.820 2.666 1.00 61.43 C ATOM 610 C ASP A 578 4.722 2.326 2.498 1.00 0.44 C ATOM 611 O ASP A 578 3.801 1.521 2.355 1.00 41.35 O ATOM 612 CB ASP A 578 4.439 4.183 4.152 1.00 64.04 C ATOM 613 CG ASP A 578 5.475 5.232 4.505 1.00 41.41 C ATOM 614 OD1 ASP A 578 6.177 5.054 5.522 1.00 64.21 O ATOM 615 OD2 ASP A 578 5.583 6.232 3.764 1.00 71.12 O ATOM 0 H ASP A 578 2.403 3.624 2.304 1.00 71.13 H new ATOM 0 HA ASP A 578 5.263 4.370 2.176 1.00 61.43 H new ATOM 0 HB2 ASP A 578 3.448 4.550 4.420 1.00 64.04 H new ATOM 0 HB3 ASP A 578 4.618 3.286 4.745 1.00 64.04 H new ATOM 621 N PRO A 579 6.008 1.945 2.516 1.00 50.22 N ATOM 622 CA PRO A 579 6.421 0.548 2.366 1.00 24.53 C ATOM 623 C PRO A 579 6.054 -0.300 3.580 1.00 55.41 C ATOM 624 O PRO A 579 5.580 -1.427 3.440 1.00 51.00 O ATOM 625 CB PRO A 579 7.942 0.641 2.222 1.00 41.33 C ATOM 626 CG PRO A 579 8.310 1.912 2.905 1.00 10.20 C ATOM 627 CD PRO A 579 7.157 2.851 2.683 1.00 73.13 C ATOM 0 HA PRO A 579 5.927 0.067 1.522 1.00 24.53 H new ATOM 0 HB2 PRO A 579 8.436 -0.214 2.683 1.00 41.33 H new ATOM 0 HB3 PRO A 579 8.240 0.654 1.174 1.00 41.33 H new ATOM 0 HG2 PRO A 579 8.480 1.748 3.969 1.00 10.20 H new ATOM 0 HG3 PRO A 579 9.232 2.323 2.494 1.00 10.20 H new ATOM 0 HD2 PRO A 579 7.018 3.524 3.529 1.00 73.13 H new ATOM 0 HD3 PRO A 579 7.310 3.474 1.801 1.00 73.13 H new ATOM 635 N GLN A 580 6.272 0.253 4.769 1.00 65.32 N ATOM 636 CA GLN A 580 5.963 -0.454 6.007 1.00 15.41 C ATOM 637 C GLN A 580 4.475 -0.359 6.329 1.00 20.32 C ATOM 638 O GLN A 580 3.840 -1.358 6.665 1.00 23.24 O ATOM 639 CB GLN A 580 6.785 0.118 7.164 1.00 63.41 C ATOM 640 CG GLN A 580 8.237 -0.332 7.159 1.00 73.35 C ATOM 641 CD GLN A 580 9.197 0.791 7.494 1.00 42.41 C ATOM 642 OE1 GLN A 580 10.020 0.670 8.401 1.00 24.00 O ATOM 643 NE2 GLN A 580 9.097 1.895 6.761 1.00 11.23 N ATOM 0 H GLN A 580 6.661 1.187 4.901 1.00 65.32 H new ATOM 0 HA GLN A 580 6.221 -1.504 5.872 1.00 15.41 H new ATOM 0 HB2 GLN A 580 6.750 1.207 7.120 1.00 63.41 H new ATOM 0 HB3 GLN A 580 6.325 -0.178 8.107 1.00 63.41 H new ATOM 0 HG2 GLN A 580 8.365 -1.141 7.878 1.00 73.35 H new ATOM 0 HG3 GLN A 580 8.485 -0.736 6.177 1.00 73.35 H new ATOM 0 HE21 GLN A 580 8.400 1.953 6.018 1.00 11.23 H new ATOM 0 HE22 GLN A 580 9.717 2.685 6.941 1.00 11.23 H new ATOM 652 N GLN A 581 3.927 0.847 6.225 1.00 31.01 N ATOM 653 CA GLN A 581 2.514 1.071 6.507 1.00 30.54 C ATOM 654 C GLN A 581 1.642 0.091 5.728 1.00 20.15 C ATOM 655 O GLN A 581 0.834 -0.635 6.309 1.00 13.23 O ATOM 656 CB GLN A 581 2.123 2.507 6.159 1.00 4.35 C ATOM 657 CG GLN A 581 2.600 3.531 7.177 1.00 31.03 C ATOM 658 CD GLN A 581 2.370 4.959 6.722 1.00 41.05 C ATOM 659 OE1 GLN A 581 1.266 5.324 6.319 1.00 33.53 O ATOM 660 NE2 GLN A 581 3.415 5.776 6.783 1.00 23.24 N ATOM 0 H GLN A 581 4.440 1.684 5.948 1.00 31.01 H new ATOM 0 HA GLN A 581 2.352 0.907 7.572 1.00 30.54 H new ATOM 0 HB2 GLN A 581 2.534 2.760 5.182 1.00 4.35 H new ATOM 0 HB3 GLN A 581 1.038 2.569 6.074 1.00 4.35 H new ATOM 0 HG2 GLN A 581 2.081 3.367 8.122 1.00 31.03 H new ATOM 0 HG3 GLN A 581 3.663 3.381 7.367 1.00 31.03 H new ATOM 0 HE21 GLN A 581 4.313 5.431 7.124 1.00 23.24 H new ATOM 0 HE22 GLN A 581 3.320 6.748 6.489 1.00 23.24 H new ATOM 669 N LEU A 582 1.810 0.077 4.411 1.00 75.22 N ATOM 670 CA LEU A 582 1.037 -0.814 3.551 1.00 10.22 C ATOM 671 C LEU A 582 1.128 -2.256 4.039 1.00 30.32 C ATOM 672 O LEU A 582 0.205 -3.046 3.847 1.00 35.11 O ATOM 673 CB LEU A 582 1.535 -0.720 2.107 1.00 3.13 C ATOM 674 CG LEU A 582 1.216 0.582 1.371 1.00 2.45 C ATOM 675 CD1 LEU A 582 1.962 0.642 0.047 1.00 11.43 C ATOM 676 CD2 LEU A 582 -0.283 0.716 1.149 1.00 53.32 C ATOM 0 H LEU A 582 2.474 0.672 3.915 1.00 75.22 H new ATOM 0 HA LEU A 582 -0.007 -0.502 3.590 1.00 10.22 H new ATOM 0 HB2 LEU A 582 2.616 -0.859 2.107 1.00 3.13 H new ATOM 0 HB3 LEU A 582 1.107 -1.548 1.542 1.00 3.13 H new ATOM 0 HG LEU A 582 1.546 1.417 1.989 1.00 2.45 H new ATOM 0 HD11 LEU A 582 1.723 1.575 -0.463 1.00 11.43 H new ATOM 0 HD12 LEU A 582 3.035 0.594 0.232 1.00 11.43 H new ATOM 0 HD13 LEU A 582 1.663 -0.200 -0.578 1.00 11.43 H new ATOM 0 HD21 LEU A 582 -0.491 1.648 0.624 1.00 53.32 H new ATOM 0 HD22 LEU A 582 -0.639 -0.124 0.552 1.00 53.32 H new ATOM 0 HD23 LEU A 582 -0.794 0.720 2.112 1.00 53.32 H new ATOM 688 N ALA A 583 2.247 -2.591 4.674 1.00 70.22 N ATOM 689 CA ALA A 583 2.456 -3.937 5.193 1.00 32.15 C ATOM 690 C ALA A 583 1.459 -4.259 6.302 1.00 44.54 C ATOM 691 O ALA A 583 0.934 -5.369 6.373 1.00 74.31 O ATOM 692 CB ALA A 583 3.881 -4.091 5.702 1.00 5.03 C ATOM 0 H ALA A 583 3.022 -1.949 4.841 1.00 70.22 H new ATOM 0 HA ALA A 583 2.294 -4.643 4.378 1.00 32.15 H new ATOM 0 HB1 ALA A 583 4.023 -5.101 6.087 1.00 5.03 H new ATOM 0 HB2 ALA A 583 4.580 -3.912 4.885 1.00 5.03 H new ATOM 0 HB3 ALA A 583 4.062 -3.370 6.499 1.00 5.03 H new ATOM 698 N ALA A 584 1.204 -3.280 7.164 1.00 60.21 N ATOM 699 CA ALA A 584 0.269 -3.459 8.267 1.00 32.42 C ATOM 700 C ALA A 584 -1.136 -3.754 7.755 1.00 40.24 C ATOM 701 O ALA A 584 -1.803 -4.670 8.235 1.00 41.51 O ATOM 702 CB ALA A 584 0.260 -2.226 9.157 1.00 5.24 C ATOM 0 H ALA A 584 1.632 -2.355 7.119 1.00 60.21 H new ATOM 0 HA ALA A 584 0.600 -4.315 8.854 1.00 32.42 H new ATOM 0 HB1 ALA A 584 -0.443 -2.374 9.977 1.00 5.24 H new ATOM 0 HB2 ALA A 584 1.259 -2.062 9.561 1.00 5.24 H new ATOM 0 HB3 ALA A 584 -0.042 -1.357 8.572 1.00 5.24 H new ATOM 708 N GLU A 585 -1.581 -2.971 6.776 1.00 2.12 N ATOM 709 CA GLU A 585 -2.908 -3.148 6.200 1.00 74.10 C ATOM 710 C GLU A 585 -3.031 -4.512 5.524 1.00 11.45 C ATOM 711 O GLU A 585 -3.976 -5.258 5.778 1.00 22.14 O ATOM 712 CB GLU A 585 -3.202 -2.038 5.189 1.00 24.21 C ATOM 713 CG GLU A 585 -3.008 -0.638 5.749 1.00 73.12 C ATOM 714 CD GLU A 585 -3.073 0.432 4.677 1.00 0.21 C ATOM 715 OE1 GLU A 585 -3.877 0.278 3.733 1.00 1.24 O ATOM 716 OE2 GLU A 585 -2.322 1.423 4.781 1.00 44.43 O ATOM 0 H GLU A 585 -1.041 -2.209 6.366 1.00 2.12 H new ATOM 0 HA GLU A 585 -3.637 -3.095 7.009 1.00 74.10 H new ATOM 0 HB2 GLU A 585 -2.554 -2.167 4.322 1.00 24.21 H new ATOM 0 HB3 GLU A 585 -4.229 -2.141 4.837 1.00 24.21 H new ATOM 0 HG2 GLU A 585 -3.773 -0.442 6.500 1.00 73.12 H new ATOM 0 HG3 GLU A 585 -2.044 -0.583 6.254 1.00 73.12 H new ATOM 724 N ILE A 586 -2.069 -4.827 4.665 1.00 73.33 N ATOM 725 CA ILE A 586 -2.068 -6.099 3.953 1.00 72.20 C ATOM 726 C ILE A 586 -2.142 -7.273 4.925 1.00 52.22 C ATOM 727 O ILE A 586 -2.844 -8.254 4.678 1.00 64.21 O ATOM 728 CB ILE A 586 -0.813 -6.254 3.076 1.00 51.54 C ATOM 729 CG1 ILE A 586 -0.752 -5.134 2.035 1.00 42.23 C ATOM 730 CG2 ILE A 586 -0.804 -7.615 2.397 1.00 11.23 C ATOM 731 CD1 ILE A 586 0.655 -4.803 1.584 1.00 73.43 C ATOM 0 H ILE A 586 -1.280 -4.219 4.445 1.00 73.33 H new ATOM 0 HA ILE A 586 -2.951 -6.102 3.313 1.00 72.20 H new ATOM 0 HB ILE A 586 0.068 -6.183 3.713 1.00 51.54 H new ATOM 0 HG12 ILE A 586 -1.344 -5.423 1.167 1.00 42.23 H new ATOM 0 HG13 ILE A 586 -1.212 -4.237 2.450 1.00 42.23 H new ATOM 0 HG21 ILE A 586 0.090 -7.708 1.781 1.00 11.23 H new ATOM 0 HG22 ILE A 586 -0.806 -8.399 3.154 1.00 11.23 H new ATOM 0 HG23 ILE A 586 -1.689 -7.714 1.769 1.00 11.23 H new ATOM 0 HD11 ILE A 586 0.622 -4.001 0.847 1.00 73.43 H new ATOM 0 HD12 ILE A 586 1.246 -4.483 2.442 1.00 73.43 H new ATOM 0 HD13 ILE A 586 1.112 -5.687 1.138 1.00 73.43 H new ATOM 743 N LEU A 587 -1.416 -7.162 6.032 1.00 34.53 N ATOM 744 CA LEU A 587 -1.401 -8.214 7.044 1.00 52.50 C ATOM 745 C LEU A 587 -2.820 -8.593 7.457 1.00 41.21 C ATOM 746 O LEU A 587 -3.117 -9.765 7.688 1.00 73.23 O ATOM 747 CB LEU A 587 -0.605 -7.758 8.269 1.00 53.55 C ATOM 748 CG LEU A 587 0.882 -8.112 8.272 1.00 12.53 C ATOM 749 CD1 LEU A 587 1.638 -7.228 9.252 1.00 14.03 C ATOM 750 CD2 LEU A 587 1.080 -9.581 8.614 1.00 74.24 C ATOM 0 H LEU A 587 -0.831 -6.356 6.252 1.00 34.53 H new ATOM 0 HA LEU A 587 -0.922 -9.093 6.613 1.00 52.50 H new ATOM 0 HB2 LEU A 587 -0.701 -6.676 8.357 1.00 53.55 H new ATOM 0 HB3 LEU A 587 -1.063 -8.192 9.158 1.00 53.55 H new ATOM 0 HG LEU A 587 1.280 -7.936 7.273 1.00 12.53 H new ATOM 0 HD11 LEU A 587 2.695 -7.494 9.241 1.00 14.03 H new ATOM 0 HD12 LEU A 587 1.524 -6.183 8.963 1.00 14.03 H new ATOM 0 HD13 LEU A 587 1.238 -7.372 10.256 1.00 14.03 H new ATOM 0 HD21 LEU A 587 2.145 -9.815 8.611 1.00 74.24 H new ATOM 0 HD22 LEU A 587 0.666 -9.784 9.602 1.00 74.24 H new ATOM 0 HD23 LEU A 587 0.571 -10.199 7.874 1.00 74.24 H new