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+ 170:sc= 0 (180deg=-0.0649) USER MOD Single : A 554 TYR OH : rot 180:sc= 0 USER MOD Single : A 555 THR OG1 : rot 93:sc= 1.23 USER MOD Single : A 556 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 558 CYS SG : rot 59:sc= 0.241 USER MOD Single : A 564 HIS : no HD1:sc= -1.57 K(o=-1.6,f=-2.7!) USER MOD Single : A 570 MET CE :methyl -110:sc= -3.8! (180deg=-12.8!) USER MOD Single : A 575 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 580 GLN : amide:sc= -0.631 K(o=-0.63,f=-0.02) USER MOD Single : A 581 GLN : amide:sc= -1.66 K(o=-1.7,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 548 5.763 11.884 -5.435 1.00 30.34 N ATOM 107 CA LYS A 548 7.145 11.709 -5.001 1.00 33.41 C ATOM 108 C LYS A 548 7.272 10.518 -4.056 1.00 44.40 C ATOM 109 O LYS A 548 8.178 9.697 -4.198 1.00 11.24 O ATOM 110 CB LYS A 548 7.649 12.979 -4.311 1.00 71.14 C ATOM 111 CG LYS A 548 9.130 13.238 -4.522 1.00 42.35 C ATOM 112 CD LYS A 548 9.428 13.632 -5.960 1.00 25.43 C ATOM 113 CE LYS A 548 9.172 15.113 -6.196 1.00 61.35 C ATOM 114 NZ LYS A 548 10.242 15.962 -5.604 1.00 41.14 N ATOM 0 HA LYS A 548 7.755 11.516 -5.883 1.00 33.41 H new ATOM 0 HB2 LYS A 548 7.083 13.833 -4.682 1.00 71.14 H new ATOM 0 HB3 LYS A 548 7.450 12.905 -3.242 1.00 71.14 H new ATOM 0 HG2 LYS A 548 9.461 14.030 -3.851 1.00 42.35 H new ATOM 0 HG3 LYS A 548 9.697 12.344 -4.264 1.00 42.35 H new ATOM 0 HD2 LYS A 548 10.467 13.399 -6.194 1.00 25.43 H new ATOM 0 HD3 LYS A 548 8.809 13.042 -6.636 1.00 25.43 H new ATOM 0 HE2 LYS A 548 9.108 15.304 -7.267 1.00 61.35 H new ATOM 0 HE3 LYS A 548 8.210 15.388 -5.765 1.00 61.35 H new ATOM 0 HZ1 LYS A 548 10.125 16.944 -5.927 1.00 41.14 H new ATOM 0 HZ2 LYS A 548 10.177 15.929 -4.567 1.00 41.14 H new ATOM 0 HZ3 LYS A 548 11.172 15.607 -5.904 1.00 41.14 H new ATOM 128 N GLU A 549 6.359 10.432 -3.094 1.00 43.31 N ATOM 129 CA GLU A 549 6.371 9.341 -2.126 1.00 13.03 C ATOM 130 C GLU A 549 6.099 8.004 -2.810 1.00 44.32 C ATOM 131 O GLU A 549 6.923 7.092 -2.760 1.00 70.31 O ATOM 132 CB GLU A 549 5.328 9.588 -1.034 1.00 22.12 C ATOM 133 CG GLU A 549 5.902 10.225 0.222 1.00 72.51 C ATOM 134 CD GLU A 549 7.059 9.434 0.800 1.00 61.22 C ATOM 135 OE1 GLU A 549 7.177 8.233 0.477 1.00 63.00 O ATOM 136 OE2 GLU A 549 7.848 10.015 1.575 1.00 31.11 O ATOM 0 H GLU A 549 5.602 11.104 -2.964 1.00 43.31 H new ATOM 0 HA GLU A 549 7.361 9.303 -1.672 1.00 13.03 H new ATOM 0 HB2 GLU A 549 4.543 10.231 -1.432 1.00 22.12 H new ATOM 0 HB3 GLU A 549 4.860 8.640 -0.769 1.00 22.12 H new ATOM 0 HG2 GLU A 549 6.237 11.236 -0.009 1.00 72.51 H new ATOM 0 HG3 GLU A 549 5.116 10.313 0.972 1.00 72.51 H new ATOM 144 N ARG A 550 4.939 7.898 -3.448 1.00 54.24 N ATOM 145 CA ARG A 550 4.557 6.674 -4.141 1.00 62.42 C ATOM 146 C ARG A 550 5.662 6.219 -5.092 1.00 12.13 C ATOM 147 O ARG A 550 5.910 5.024 -5.245 1.00 15.21 O ATOM 148 CB ARG A 550 3.256 6.885 -4.918 1.00 25.34 C ATOM 149 CG ARG A 550 2.832 5.677 -5.737 1.00 32.33 C ATOM 150 CD ARG A 550 1.336 5.684 -6.006 1.00 13.24 C ATOM 151 NE ARG A 550 0.903 6.917 -6.657 1.00 51.54 N ATOM 152 CZ ARG A 550 1.070 7.162 -7.953 1.00 2.12 C ATOM 153 NH1 ARG A 550 1.658 6.263 -8.730 1.00 4.03 N ATOM 154 NH2 ARG A 550 0.649 8.307 -8.472 1.00 40.23 N ATOM 0 H ARG A 550 4.247 8.645 -3.500 1.00 54.24 H new ATOM 0 HA ARG A 550 4.402 5.897 -3.392 1.00 62.42 H new ATOM 0 HB2 ARG A 550 2.460 7.135 -4.216 1.00 25.34 H new ATOM 0 HB3 ARG A 550 3.375 7.740 -5.583 1.00 25.34 H new ATOM 0 HG2 ARG A 550 3.373 5.670 -6.683 1.00 32.33 H new ATOM 0 HG3 ARG A 550 3.103 4.764 -5.208 1.00 32.33 H new ATOM 0 HD2 ARG A 550 1.077 4.832 -6.634 1.00 13.24 H new ATOM 0 HD3 ARG A 550 0.798 5.562 -5.066 1.00 13.24 H new ATOM 0 HE ARG A 550 0.448 7.629 -6.086 1.00 51.54 H new ATOM 0 HH11 ARG A 550 1.983 5.381 -8.334 1.00 4.03 H new ATOM 0 HH12 ARG A 550 1.785 6.453 -9.724 1.00 4.03 H new ATOM 0 HH21 ARG A 550 0.197 9.001 -7.877 1.00 40.23 H new ATOM 0 HH22 ARG A 550 0.778 8.494 -9.466 1.00 40.23 H new ATOM 168 N ALA A 551 6.321 7.183 -5.727 1.00 33.12 N ATOM 169 CA ALA A 551 7.399 6.883 -6.660 1.00 43.22 C ATOM 170 C ALA A 551 8.422 5.941 -6.033 1.00 44.24 C ATOM 171 O ALA A 551 8.673 4.852 -6.547 1.00 12.05 O ATOM 172 CB ALA A 551 8.072 8.167 -7.119 1.00 43.25 C ATOM 0 H ALA A 551 6.127 8.178 -5.612 1.00 33.12 H new ATOM 0 HA ALA A 551 6.967 6.383 -7.527 1.00 43.22 H new ATOM 0 HB1 ALA A 551 8.875 7.928 -7.816 1.00 43.25 H new ATOM 0 HB2 ALA A 551 7.340 8.804 -7.615 1.00 43.25 H new ATOM 0 HB3 ALA A 551 8.484 8.690 -6.256 1.00 43.25 H new ATOM 178 N GLY A 552 9.011 6.371 -4.921 1.00 61.41 N ATOM 179 CA GLY A 552 10.001 5.554 -4.244 1.00 73.31 C ATOM 180 C GLY A 552 9.375 4.420 -3.455 1.00 62.23 C ATOM 181 O GLY A 552 9.833 3.280 -3.525 1.00 70.44 O ATOM 0 H GLY A 552 8.820 7.270 -4.477 1.00 61.41 H new ATOM 0 HA2 GLY A 552 10.693 5.143 -4.979 1.00 73.31 H new ATOM 0 HA3 GLY A 552 10.587 6.181 -3.571 1.00 73.31 H new ATOM 185 N VAL A 553 8.328 4.734 -2.701 1.00 35.12 N ATOM 186 CA VAL A 553 7.638 3.732 -1.896 1.00 3.24 C ATOM 187 C VAL A 553 7.257 2.518 -2.735 1.00 13.32 C ATOM 188 O VAL A 553 7.636 1.390 -2.422 1.00 54.11 O ATOM 189 CB VAL A 553 6.369 4.312 -1.244 1.00 10.40 C ATOM 190 CG1 VAL A 553 5.635 3.239 -0.455 1.00 14.22 C ATOM 191 CG2 VAL A 553 6.720 5.495 -0.353 1.00 35.44 C ATOM 0 H VAL A 553 7.938 5.674 -2.630 1.00 35.12 H new ATOM 0 HA VAL A 553 8.331 3.424 -1.113 1.00 3.24 H new ATOM 0 HB VAL A 553 5.706 4.666 -2.033 1.00 10.40 H new ATOM 0 HG11 VAL A 553 4.741 3.668 -0.002 1.00 14.22 H new ATOM 0 HG12 VAL A 553 5.349 2.427 -1.124 1.00 14.22 H new ATOM 0 HG13 VAL A 553 6.288 2.852 0.327 1.00 14.22 H new ATOM 0 HG21 VAL A 553 5.811 5.892 0.099 1.00 35.44 H new ATOM 0 HG22 VAL A 553 7.403 5.170 0.431 1.00 35.44 H new ATOM 0 HG23 VAL A 553 7.197 6.272 -0.951 1.00 35.44 H new ATOM 201 N TYR A 554 6.504 2.759 -3.804 1.00 22.24 N ATOM 202 CA TYR A 554 6.069 1.684 -4.689 1.00 3.44 C ATOM 203 C TYR A 554 7.255 0.840 -5.145 1.00 45.32 C ATOM 204 O TYR A 554 7.187 -0.389 -5.164 1.00 42.41 O ATOM 205 CB TYR A 554 5.341 2.260 -5.904 1.00 12.31 C ATOM 206 CG TYR A 554 4.889 1.210 -6.893 1.00 4.25 C ATOM 207 CD1 TYR A 554 3.726 0.481 -6.679 1.00 40.43 C ATOM 208 CD2 TYR A 554 5.625 0.948 -8.042 1.00 22.55 C ATOM 209 CE1 TYR A 554 3.310 -0.480 -7.581 1.00 30.53 C ATOM 210 CE2 TYR A 554 5.217 -0.011 -8.948 1.00 74.14 C ATOM 211 CZ TYR A 554 4.058 -0.722 -8.713 1.00 60.11 C ATOM 212 OH TYR A 554 3.646 -1.678 -9.614 1.00 2.51 O ATOM 0 H TYR A 554 6.183 3.688 -4.078 1.00 22.24 H new ATOM 0 HA TYR A 554 5.384 1.044 -4.133 1.00 3.44 H new ATOM 0 HB2 TYR A 554 4.473 2.824 -5.563 1.00 12.31 H new ATOM 0 HB3 TYR A 554 6.000 2.965 -6.411 1.00 12.31 H new ATOM 0 HD1 TYR A 554 3.137 0.668 -5.793 1.00 40.43 H new ATOM 0 HD2 TYR A 554 6.532 1.504 -8.230 1.00 22.55 H new ATOM 0 HE1 TYR A 554 2.404 -1.038 -7.400 1.00 30.53 H new ATOM 0 HE2 TYR A 554 5.802 -0.203 -9.835 1.00 74.14 H new ATOM 0 HH TYR A 554 4.284 -1.724 -10.357 1.00 2.51 H new ATOM 222 N THR A 555 8.344 1.511 -5.512 1.00 32.43 N ATOM 223 CA THR A 555 9.545 0.825 -5.969 1.00 72.24 C ATOM 224 C THR A 555 9.975 -0.252 -4.979 1.00 13.15 C ATOM 225 O THR A 555 10.354 -1.355 -5.371 1.00 2.11 O ATOM 226 CB THR A 555 10.711 1.810 -6.177 1.00 31.24 C ATOM 227 OG1 THR A 555 10.298 2.886 -7.026 1.00 33.12 O ATOM 228 CG2 THR A 555 11.912 1.107 -6.787 1.00 65.44 C ATOM 0 H THR A 555 8.417 2.528 -5.501 1.00 32.43 H new ATOM 0 HA THR A 555 9.298 0.359 -6.923 1.00 72.24 H new ATOM 0 HB THR A 555 11.000 2.207 -5.204 1.00 31.24 H new ATOM 0 HG1 THR A 555 9.975 3.630 -6.477 1.00 33.12 H new ATOM 0 HG21 THR A 555 12.722 1.823 -6.924 1.00 65.44 H new ATOM 0 HG22 THR A 555 12.242 0.309 -6.123 1.00 65.44 H new ATOM 0 HG23 THR A 555 11.634 0.684 -7.752 1.00 65.44 H new ATOM 236 N LYS A 556 9.911 0.075 -3.693 1.00 14.22 N ATOM 237 CA LYS A 556 10.292 -0.864 -2.644 1.00 12.53 C ATOM 238 C LYS A 556 9.195 -1.899 -2.417 1.00 72.30 C ATOM 239 O LYS A 556 9.473 -3.047 -2.068 1.00 43.11 O ATOM 240 CB LYS A 556 10.578 -0.115 -1.341 1.00 21.04 C ATOM 241 CG LYS A 556 12.051 0.187 -1.124 1.00 51.11 C ATOM 242 CD LYS A 556 12.480 1.437 -1.876 1.00 72.42 C ATOM 243 CE LYS A 556 13.933 1.786 -1.595 1.00 1.05 C ATOM 244 NZ LYS A 556 14.869 0.962 -2.409 1.00 71.03 N ATOM 0 H LYS A 556 9.599 0.984 -3.352 1.00 14.22 H new ATOM 0 HA LYS A 556 11.196 -1.382 -2.964 1.00 12.53 H new ATOM 0 HB2 LYS A 556 10.020 0.821 -1.340 1.00 21.04 H new ATOM 0 HB3 LYS A 556 10.210 -0.707 -0.503 1.00 21.04 H new ATOM 0 HG2 LYS A 556 12.244 0.318 -0.059 1.00 51.11 H new ATOM 0 HG3 LYS A 556 12.650 -0.661 -1.455 1.00 51.11 H new ATOM 0 HD2 LYS A 556 12.342 1.284 -2.946 1.00 72.42 H new ATOM 0 HD3 LYS A 556 11.842 2.273 -1.589 1.00 72.42 H new ATOM 0 HE2 LYS A 556 14.100 2.842 -1.807 1.00 1.05 H new ATOM 0 HE3 LYS A 556 14.144 1.636 -0.536 1.00 1.05 H new ATOM 0 HZ1 LYS A 556 15.849 1.230 -2.188 1.00 71.03 H new ATOM 0 HZ2 LYS A 556 14.727 -0.044 -2.188 1.00 71.03 H new ATOM 0 HZ3 LYS A 556 14.685 1.124 -3.420 1.00 71.03 H new ATOM 258 N LEU A 557 7.947 -1.487 -2.619 1.00 24.42 N ATOM 259 CA LEU A 557 6.809 -2.380 -2.437 1.00 11.11 C ATOM 260 C LEU A 557 6.946 -3.622 -3.312 1.00 71.11 C ATOM 261 O LEU A 557 6.463 -4.699 -2.959 1.00 33.12 O ATOM 262 CB LEU A 557 5.506 -1.651 -2.769 1.00 13.31 C ATOM 263 CG LEU A 557 4.740 -1.070 -1.580 1.00 33.42 C ATOM 264 CD1 LEU A 557 4.407 -2.164 -0.575 1.00 1.35 C ATOM 265 CD2 LEU A 557 5.543 0.039 -0.917 1.00 22.31 C ATOM 0 H LEU A 557 7.699 -0.541 -2.909 1.00 24.42 H new ATOM 0 HA LEU A 557 6.788 -2.693 -1.393 1.00 11.11 H new ATOM 0 HB2 LEU A 557 5.733 -0.840 -3.461 1.00 13.31 H new ATOM 0 HB3 LEU A 557 4.849 -2.344 -3.295 1.00 13.31 H new ATOM 0 HG LEU A 557 3.806 -0.644 -1.947 1.00 33.42 H new ATOM 0 HD11 LEU A 557 3.862 -1.733 0.265 1.00 1.35 H new ATOM 0 HD12 LEU A 557 3.791 -2.924 -1.055 1.00 1.35 H new ATOM 0 HD13 LEU A 557 5.329 -2.619 -0.214 1.00 1.35 H new ATOM 0 HD21 LEU A 557 4.982 0.440 -0.073 1.00 22.31 H new ATOM 0 HD22 LEU A 557 6.493 -0.361 -0.563 1.00 22.31 H new ATOM 0 HD23 LEU A 557 5.730 0.834 -1.639 1.00 22.31 H new ATOM 277 N CYS A 558 7.608 -3.466 -4.453 1.00 72.30 N ATOM 278 CA CYS A 558 7.811 -4.576 -5.377 1.00 54.41 C ATOM 279 C CYS A 558 8.704 -5.644 -4.757 1.00 62.42 C ATOM 280 O CYS A 558 8.737 -6.785 -5.217 1.00 50.34 O ATOM 281 CB CYS A 558 8.428 -4.073 -6.683 1.00 4.11 C ATOM 282 SG CYS A 558 7.436 -2.825 -7.536 1.00 44.51 S ATOM 0 H CYS A 558 8.013 -2.582 -4.760 1.00 72.30 H new ATOM 0 HA CYS A 558 6.839 -5.021 -5.590 1.00 54.41 H new ATOM 0 HB2 CYS A 558 9.412 -3.656 -6.470 1.00 4.11 H new ATOM 0 HB3 CYS A 558 8.579 -4.921 -7.351 1.00 4.11 H new ATOM 0 HG CYS A 558 7.263 -1.800 -6.755 1.00 44.51 H new ATOM 288 N GLY A 559 9.430 -5.267 -3.709 1.00 1.34 N ATOM 289 CA GLY A 559 10.315 -6.204 -3.043 1.00 64.03 C ATOM 290 C GLY A 559 9.800 -6.621 -1.680 1.00 62.30 C ATOM 291 O GLY A 559 10.438 -7.408 -0.981 1.00 21.24 O ATOM 0 H GLY A 559 9.421 -4.329 -3.309 1.00 1.34 H new ATOM 0 HA2 GLY A 559 10.438 -7.089 -3.667 1.00 64.03 H new ATOM 0 HA3 GLY A 559 11.301 -5.752 -2.933 1.00 64.03 H new ATOM 295 N VAL A 560 8.642 -6.090 -1.299 1.00 65.24 N ATOM 296 CA VAL A 560 8.041 -6.411 -0.010 1.00 72.15 C ATOM 297 C VAL A 560 6.695 -7.105 -0.189 1.00 13.43 C ATOM 298 O VAL A 560 6.255 -7.862 0.676 1.00 64.40 O ATOM 299 CB VAL A 560 7.845 -5.147 0.848 1.00 65.32 C ATOM 300 CG1 VAL A 560 7.412 -5.521 2.258 1.00 52.23 C ATOM 301 CG2 VAL A 560 9.121 -4.319 0.875 1.00 21.43 C ATOM 0 H VAL A 560 8.102 -5.436 -1.865 1.00 65.24 H new ATOM 0 HA VAL A 560 8.729 -7.085 0.501 1.00 72.15 H new ATOM 0 HB VAL A 560 7.056 -4.543 0.400 1.00 65.32 H new ATOM 0 HG11 VAL A 560 7.278 -4.615 2.850 1.00 52.23 H new ATOM 0 HG12 VAL A 560 6.471 -6.069 2.216 1.00 52.23 H new ATOM 0 HG13 VAL A 560 8.176 -6.146 2.719 1.00 52.23 H new ATOM 0 HG21 VAL A 560 8.965 -3.430 1.486 1.00 21.43 H new ATOM 0 HG22 VAL A 560 9.931 -4.913 1.299 1.00 21.43 H new ATOM 0 HG23 VAL A 560 9.383 -4.021 -0.140 1.00 21.43 H new ATOM 311 N PHE A 561 6.045 -6.841 -1.318 1.00 71.21 N ATOM 312 CA PHE A 561 4.748 -7.440 -1.611 1.00 12.30 C ATOM 313 C PHE A 561 4.476 -7.441 -3.111 1.00 41.35 C ATOM 314 O PHE A 561 5.076 -6.686 -3.877 1.00 60.12 O ATOM 315 CB PHE A 561 3.637 -6.683 -0.880 1.00 31.51 C ATOM 316 CG PHE A 561 3.486 -7.083 0.560 1.00 73.03 C ATOM 317 CD1 PHE A 561 2.854 -8.267 0.901 1.00 31.42 C ATOM 318 CD2 PHE A 561 3.977 -6.274 1.572 1.00 1.35 C ATOM 319 CE1 PHE A 561 2.714 -8.639 2.225 1.00 13.43 C ATOM 320 CE2 PHE A 561 3.840 -6.640 2.898 1.00 25.14 C ATOM 321 CZ PHE A 561 3.207 -7.823 3.225 1.00 50.21 C ATOM 0 H PHE A 561 6.395 -6.217 -2.045 1.00 71.21 H new ATOM 0 HA PHE A 561 4.765 -8.473 -1.262 1.00 12.30 H new ATOM 0 HB2 PHE A 561 3.842 -5.614 -0.932 1.00 31.51 H new ATOM 0 HB3 PHE A 561 2.692 -6.852 -1.397 1.00 31.51 H new ATOM 0 HD1 PHE A 561 2.466 -8.908 0.123 1.00 31.42 H new ATOM 0 HD2 PHE A 561 4.472 -5.347 1.322 1.00 1.35 H new ATOM 0 HE1 PHE A 561 2.220 -9.566 2.477 1.00 13.43 H new ATOM 0 HE2 PHE A 561 4.228 -6.001 3.678 1.00 25.14 H new ATOM 0 HZ PHE A 561 3.098 -8.110 4.260 1.00 50.21 H new ATOM 331 N PRO A 562 3.549 -8.309 -3.545 1.00 10.12 N ATOM 332 CA PRO A 562 3.176 -8.431 -4.957 1.00 10.54 C ATOM 333 C PRO A 562 2.411 -7.212 -5.461 1.00 12.45 C ATOM 334 O PRO A 562 1.983 -6.353 -4.687 1.00 64.40 O ATOM 335 CB PRO A 562 2.281 -9.672 -4.981 1.00 44.33 C ATOM 336 CG PRO A 562 1.724 -9.765 -3.603 1.00 1.11 C ATOM 337 CD PRO A 562 2.795 -9.239 -2.688 1.00 12.42 C ATOM 0 HA PRO A 562 4.049 -8.506 -5.605 1.00 10.54 H new ATOM 0 HB2 PRO A 562 1.488 -9.574 -5.722 1.00 44.33 H new ATOM 0 HB3 PRO A 562 2.850 -10.565 -5.239 1.00 44.33 H new ATOM 0 HG2 PRO A 562 0.810 -9.179 -3.511 1.00 1.11 H new ATOM 0 HG3 PRO A 562 1.469 -10.795 -3.354 1.00 1.11 H new ATOM 0 HD2 PRO A 562 2.370 -8.732 -1.822 1.00 12.42 H new ATOM 0 HD3 PRO A 562 3.429 -10.040 -2.309 1.00 12.42 H new ATOM 345 N PRO A 563 2.231 -7.131 -6.787 1.00 64.32 N ATOM 346 CA PRO A 563 1.515 -6.021 -7.423 1.00 63.12 C ATOM 347 C PRO A 563 0.020 -6.049 -7.124 1.00 50.51 C ATOM 348 O PRO A 563 -0.576 -5.024 -6.789 1.00 44.34 O ATOM 349 CB PRO A 563 1.766 -6.247 -8.917 1.00 2.34 C ATOM 350 CG PRO A 563 2.023 -7.709 -9.040 1.00 40.24 C ATOM 351 CD PRO A 563 2.713 -8.117 -7.768 1.00 63.31 C ATOM 0 HA PRO A 563 1.859 -5.052 -7.060 1.00 63.12 H new ATOM 0 HB2 PRO A 563 0.905 -5.945 -9.513 1.00 2.34 H new ATOM 0 HB3 PRO A 563 2.618 -5.664 -9.268 1.00 2.34 H new ATOM 0 HG2 PRO A 563 1.091 -8.259 -9.172 1.00 40.24 H new ATOM 0 HG3 PRO A 563 2.646 -7.924 -9.908 1.00 40.24 H new ATOM 0 HD2 PRO A 563 2.451 -9.134 -7.477 1.00 63.31 H new ATOM 0 HD3 PRO A 563 3.798 -8.084 -7.871 1.00 63.31 H new ATOM 359 N HIS A 564 -0.582 -7.228 -7.248 1.00 54.01 N ATOM 360 CA HIS A 564 -2.009 -7.388 -6.989 1.00 25.22 C ATOM 361 C HIS A 564 -2.368 -6.887 -5.593 1.00 62.03 C ATOM 362 O HIS A 564 -3.509 -6.499 -5.336 1.00 65.32 O ATOM 363 CB HIS A 564 -2.413 -8.855 -7.137 1.00 20.34 C ATOM 364 CG HIS A 564 -2.242 -9.653 -5.881 1.00 71.35 C ATOM 365 ND1 HIS A 564 -1.065 -10.290 -5.548 1.00 64.42 N ATOM 366 CD2 HIS A 564 -3.107 -9.914 -4.873 1.00 24.32 C ATOM 367 CE1 HIS A 564 -1.214 -10.910 -4.392 1.00 20.14 C ATOM 368 NE2 HIS A 564 -2.444 -10.697 -3.960 1.00 23.12 N ATOM 0 H HIS A 564 -0.105 -8.086 -7.526 1.00 54.01 H new ATOM 0 HA HIS A 564 -2.555 -6.792 -7.720 1.00 25.22 H new ATOM 0 HB2 HIS A 564 -3.455 -8.906 -7.451 1.00 20.34 H new ATOM 0 HB3 HIS A 564 -1.818 -9.309 -7.930 1.00 20.34 H new ATOM 0 HD2 HIS A 564 -4.128 -9.570 -4.800 1.00 24.32 H new ATOM 0 HE1 HIS A 564 -0.459 -11.492 -3.886 1.00 20.14 H new ATOM 0 HE2 HIS A 564 -2.837 -11.056 -3.090 1.00 23.12 H new ATOM 377 N LEU A 565 -1.388 -6.898 -4.696 1.00 41.12 N ATOM 378 CA LEU A 565 -1.601 -6.446 -3.326 1.00 11.11 C ATOM 379 C LEU A 565 -1.465 -4.930 -3.226 1.00 21.02 C ATOM 380 O LEU A 565 -2.412 -4.234 -2.859 1.00 3.42 O ATOM 381 CB LEU A 565 -0.603 -7.122 -2.384 1.00 21.53 C ATOM 382 CG LEU A 565 -1.092 -8.394 -1.689 1.00 1.52 C ATOM 383 CD1 LEU A 565 -0.001 -8.969 -0.799 1.00 14.54 C ATOM 384 CD2 LEU A 565 -2.348 -8.109 -0.879 1.00 54.41 C ATOM 0 H LEU A 565 -0.439 -7.215 -4.893 1.00 41.12 H new ATOM 0 HA LEU A 565 -2.614 -6.722 -3.032 1.00 11.11 H new ATOM 0 HB2 LEU A 565 0.295 -7.365 -2.952 1.00 21.53 H new ATOM 0 HB3 LEU A 565 -0.312 -6.403 -1.619 1.00 21.53 H new ATOM 0 HG LEU A 565 -1.336 -9.132 -2.453 1.00 1.52 H new ATOM 0 HD11 LEU A 565 -0.367 -9.873 -0.313 1.00 14.54 H new ATOM 0 HD12 LEU A 565 0.873 -9.211 -1.404 1.00 14.54 H new ATOM 0 HD13 LEU A 565 0.274 -8.236 -0.041 1.00 14.54 H new ATOM 0 HD21 LEU A 565 -2.682 -9.025 -0.391 1.00 54.41 H new ATOM 0 HD22 LEU A 565 -2.130 -7.354 -0.123 1.00 54.41 H new ATOM 0 HD23 LEU A 565 -3.133 -7.743 -1.541 1.00 54.41 H new ATOM 396 N VAL A 566 -0.281 -4.424 -3.557 1.00 41.20 N ATOM 397 CA VAL A 566 -0.022 -2.990 -3.507 1.00 24.31 C ATOM 398 C VAL A 566 -1.080 -2.213 -4.282 1.00 31.32 C ATOM 399 O VAL A 566 -1.707 -1.300 -3.748 1.00 15.41 O ATOM 400 CB VAL A 566 1.368 -2.651 -4.078 1.00 44.23 C ATOM 401 CG1 VAL A 566 1.615 -1.151 -4.030 1.00 53.22 C ATOM 402 CG2 VAL A 566 2.453 -3.401 -3.319 1.00 31.30 C ATOM 0 H VAL A 566 0.514 -4.986 -3.863 1.00 41.20 H new ATOM 0 HA VAL A 566 -0.057 -2.698 -2.457 1.00 24.31 H new ATOM 0 HB VAL A 566 1.399 -2.967 -5.121 1.00 44.23 H new ATOM 0 HG11 VAL A 566 2.602 -0.932 -4.438 1.00 53.22 H new ATOM 0 HG12 VAL A 566 0.856 -0.638 -4.621 1.00 53.22 H new ATOM 0 HG13 VAL A 566 1.564 -0.807 -2.997 1.00 53.22 H new ATOM 0 HG21 VAL A 566 3.428 -3.150 -3.736 1.00 31.30 H new ATOM 0 HG22 VAL A 566 2.424 -3.117 -2.267 1.00 31.30 H new ATOM 0 HG23 VAL A 566 2.285 -4.474 -3.410 1.00 31.30 H new ATOM 412 N GLU A 567 -1.273 -2.584 -5.544 1.00 42.34 N ATOM 413 CA GLU A 567 -2.256 -1.920 -6.393 1.00 20.22 C ATOM 414 C GLU A 567 -3.615 -1.857 -5.703 1.00 33.44 C ATOM 415 O GLU A 567 -4.398 -0.936 -5.934 1.00 44.03 O ATOM 416 CB GLU A 567 -2.383 -2.652 -7.731 1.00 75.41 C ATOM 417 CG GLU A 567 -1.215 -2.411 -8.671 1.00 24.24 C ATOM 418 CD GLU A 567 -1.441 -3.005 -10.047 1.00 25.41 C ATOM 419 OE1 GLU A 567 -0.465 -3.093 -10.822 1.00 72.33 O ATOM 420 OE2 GLU A 567 -2.592 -3.382 -10.350 1.00 21.34 O ATOM 0 H GLU A 567 -0.762 -3.340 -6.001 1.00 42.34 H new ATOM 0 HA GLU A 567 -1.913 -0.901 -6.576 1.00 20.22 H new ATOM 0 HB2 GLU A 567 -2.472 -3.722 -7.543 1.00 75.41 H new ATOM 0 HB3 GLU A 567 -3.304 -2.337 -8.222 1.00 75.41 H new ATOM 0 HG2 GLU A 567 -1.045 -1.338 -8.766 1.00 24.24 H new ATOM 0 HG3 GLU A 567 -0.311 -2.840 -8.238 1.00 24.24 H new ATOM 428 N ALA A 568 -3.889 -2.843 -4.855 1.00 64.44 N ATOM 429 CA ALA A 568 -5.152 -2.900 -4.131 1.00 13.54 C ATOM 430 C ALA A 568 -5.111 -2.020 -2.886 1.00 53.21 C ATOM 431 O ALA A 568 -5.918 -1.103 -2.735 1.00 53.04 O ATOM 432 CB ALA A 568 -5.480 -4.337 -3.753 1.00 12.22 C ATOM 0 H ALA A 568 -3.252 -3.614 -4.653 1.00 64.44 H new ATOM 0 HA ALA A 568 -5.936 -2.521 -4.787 1.00 13.54 H new ATOM 0 HB1 ALA A 568 -6.426 -4.364 -3.213 1.00 12.22 H new ATOM 0 HB2 ALA A 568 -5.561 -4.942 -4.656 1.00 12.22 H new ATOM 0 HB3 ALA A 568 -4.688 -4.736 -3.119 1.00 12.22 H new ATOM 438 N VAL A 569 -4.165 -2.305 -1.997 1.00 11.45 N ATOM 439 CA VAL A 569 -4.018 -1.538 -0.765 1.00 31.12 C ATOM 440 C VAL A 569 -3.918 -0.045 -1.056 1.00 20.43 C ATOM 441 O VAL A 569 -4.411 0.781 -0.288 1.00 3.45 O ATOM 442 CB VAL A 569 -2.775 -1.981 0.027 1.00 65.45 C ATOM 443 CG1 VAL A 569 -2.719 -1.278 1.374 1.00 0.33 C ATOM 444 CG2 VAL A 569 -2.767 -3.493 0.205 1.00 45.11 C ATOM 0 H VAL A 569 -3.489 -3.061 -2.107 1.00 11.45 H new ATOM 0 HA VAL A 569 -4.908 -1.729 -0.165 1.00 31.12 H new ATOM 0 HB VAL A 569 -1.887 -1.699 -0.539 1.00 65.45 H new ATOM 0 HG11 VAL A 569 -1.833 -1.605 1.918 1.00 0.33 H new ATOM 0 HG12 VAL A 569 -2.673 -0.200 1.220 1.00 0.33 H new ATOM 0 HG13 VAL A 569 -3.611 -1.525 1.950 1.00 0.33 H new ATOM 0 HG21 VAL A 569 -1.881 -3.788 0.767 1.00 45.11 H new ATOM 0 HG22 VAL A 569 -3.661 -3.800 0.748 1.00 45.11 H new ATOM 0 HG23 VAL A 569 -2.754 -3.974 -0.773 1.00 45.11 H new ATOM 454 N MET A 570 -3.276 0.293 -2.169 1.00 23.21 N ATOM 455 CA MET A 570 -3.112 1.688 -2.562 1.00 30.30 C ATOM 456 C MET A 570 -4.464 2.387 -2.665 1.00 20.44 C ATOM 457 O MET A 570 -4.559 3.603 -2.500 1.00 52.11 O ATOM 458 CB MET A 570 -2.374 1.781 -3.898 1.00 72.42 C ATOM 459 CG MET A 570 -0.862 1.702 -3.765 1.00 21.35 C ATOM 460 SD MET A 570 -0.004 2.740 -4.964 1.00 23.44 S ATOM 461 CE MET A 570 1.602 2.900 -4.185 1.00 33.40 C ATOM 0 H MET A 570 -2.861 -0.379 -2.814 1.00 23.21 H new ATOM 0 HA MET A 570 -2.522 2.188 -1.794 1.00 30.30 H new ATOM 0 HB2 MET A 570 -2.716 0.976 -4.549 1.00 72.42 H new ATOM 0 HB3 MET A 570 -2.639 2.719 -4.385 1.00 72.42 H new ATOM 0 HG2 MET A 570 -0.574 2.003 -2.758 1.00 21.35 H new ATOM 0 HG3 MET A 570 -0.544 0.667 -3.892 1.00 21.35 H new ATOM 0 HE1 MET A 570 1.733 3.922 -3.829 1.00 33.40 H new ATOM 0 HE2 MET A 570 1.668 2.211 -3.343 1.00 33.40 H new ATOM 0 HE3 MET A 570 2.382 2.665 -4.909 1.00 33.40 H new ATOM 471 N ARG A 571 -5.507 1.610 -2.938 1.00 74.35 N ATOM 472 CA ARG A 571 -6.853 2.155 -3.066 1.00 22.44 C ATOM 473 C ARG A 571 -7.414 2.539 -1.700 1.00 54.34 C ATOM 474 O ARG A 571 -8.312 3.377 -1.600 1.00 60.23 O ATOM 475 CB ARG A 571 -7.776 1.138 -3.741 1.00 11.44 C ATOM 476 CG ARG A 571 -9.135 1.705 -4.116 1.00 71.10 C ATOM 477 CD ARG A 571 -10.188 1.368 -3.072 1.00 63.12 C ATOM 478 NE ARG A 571 -11.213 2.404 -2.973 1.00 60.42 N ATOM 479 CZ ARG A 571 -12.025 2.536 -1.931 1.00 52.44 C ATOM 480 NH1 ARG A 571 -11.933 1.703 -0.904 1.00 35.00 N ATOM 481 NH2 ARG A 571 -12.932 3.506 -1.914 1.00 71.33 N ATOM 0 H ARG A 571 -5.446 0.601 -3.075 1.00 74.35 H new ATOM 0 HA ARG A 571 -6.799 3.052 -3.684 1.00 22.44 H new ATOM 0 HB2 ARG A 571 -7.289 0.759 -4.640 1.00 11.44 H new ATOM 0 HB3 ARG A 571 -7.918 0.289 -3.073 1.00 11.44 H new ATOM 0 HG2 ARG A 571 -9.062 2.787 -4.224 1.00 71.10 H new ATOM 0 HG3 ARG A 571 -9.441 1.308 -5.084 1.00 71.10 H new ATOM 0 HD2 ARG A 571 -10.657 0.417 -3.324 1.00 63.12 H new ATOM 0 HD3 ARG A 571 -9.708 1.239 -2.102 1.00 63.12 H new ATOM 0 HE ARG A 571 -11.310 3.062 -3.746 1.00 60.42 H new ATOM 0 HH11 ARG A 571 -11.237 0.958 -0.913 1.00 35.00 H new ATOM 0 HH12 ARG A 571 -12.558 1.807 -0.105 1.00 35.00 H new ATOM 0 HH21 ARG A 571 -13.005 4.150 -2.702 1.00 71.33 H new ATOM 0 HH22 ARG A 571 -13.556 3.607 -1.113 1.00 71.33 H new ATOM 495 N ARG A 572 -6.881 1.922 -0.651 1.00 43.02 N ATOM 496 CA ARG A 572 -7.330 2.198 0.709 1.00 43.54 C ATOM 497 C ARG A 572 -6.636 3.437 1.269 1.00 63.32 C ATOM 498 O ARG A 572 -7.267 4.283 1.901 1.00 32.14 O ATOM 499 CB ARG A 572 -7.058 0.995 1.613 1.00 54.23 C ATOM 500 CG ARG A 572 -7.514 1.197 3.049 1.00 42.11 C ATOM 501 CD ARG A 572 -7.507 -0.110 3.825 1.00 44.11 C ATOM 502 NE ARG A 572 -7.772 0.095 5.246 1.00 0.12 N ATOM 503 CZ ARG A 572 -7.996 -0.895 6.102 1.00 12.42 C ATOM 504 NH1 ARG A 572 -7.989 -2.152 5.684 1.00 64.31 N ATOM 505 NH2 ARG A 572 -8.230 -0.627 7.381 1.00 60.33 N ATOM 0 H ARG A 572 -6.137 1.227 -0.716 1.00 43.02 H new ATOM 0 HA ARG A 572 -8.403 2.386 0.680 1.00 43.54 H new ATOM 0 HB2 ARG A 572 -7.561 0.120 1.201 1.00 54.23 H new ATOM 0 HB3 ARG A 572 -5.989 0.781 1.607 1.00 54.23 H new ATOM 0 HG2 ARG A 572 -6.861 1.917 3.541 1.00 42.11 H new ATOM 0 HG3 ARG A 572 -8.518 1.621 3.057 1.00 42.11 H new ATOM 0 HD2 ARG A 572 -8.258 -0.782 3.410 1.00 44.11 H new ATOM 0 HD3 ARG A 572 -6.540 -0.598 3.703 1.00 44.11 H new ATOM 0 HE ARG A 572 -7.786 1.051 5.601 1.00 0.12 H new ATOM 0 HH11 ARG A 572 -7.811 -2.362 4.702 1.00 64.31 H new ATOM 0 HH12 ARG A 572 -8.161 -2.910 6.344 1.00 64.31 H new ATOM 0 HH21 ARG A 572 -8.238 0.340 7.706 1.00 60.33 H new ATOM 0 HH22 ARG A 572 -8.402 -1.388 8.038 1.00 60.33 H new ATOM 519 N PHE A 573 -5.331 3.535 1.033 1.00 53.02 N ATOM 520 CA PHE A 573 -4.550 4.668 1.515 1.00 11.02 C ATOM 521 C PHE A 573 -4.036 5.509 0.350 1.00 5.23 C ATOM 522 O PHE A 573 -2.854 5.484 0.008 1.00 44.12 O ATOM 523 CB PHE A 573 -3.375 4.181 2.365 1.00 62.44 C ATOM 524 CG PHE A 573 -3.794 3.370 3.558 1.00 63.13 C ATOM 525 CD1 PHE A 573 -4.132 2.034 3.420 1.00 73.33 C ATOM 526 CD2 PHE A 573 -3.849 3.945 4.817 1.00 12.02 C ATOM 527 CE1 PHE A 573 -4.518 1.284 4.516 1.00 10.44 C ATOM 528 CE2 PHE A 573 -4.233 3.201 5.917 1.00 55.42 C ATOM 529 CZ PHE A 573 -4.570 1.869 5.766 1.00 10.40 C ATOM 0 H PHE A 573 -4.793 2.843 0.511 1.00 53.02 H new ATOM 0 HA PHE A 573 -5.200 5.290 2.130 1.00 11.02 H new ATOM 0 HB2 PHE A 573 -2.711 3.581 1.743 1.00 62.44 H new ATOM 0 HB3 PHE A 573 -2.801 5.043 2.705 1.00 62.44 H new ATOM 0 HD1 PHE A 573 -4.094 1.572 2.444 1.00 73.33 H new ATOM 0 HD2 PHE A 573 -3.589 4.986 4.941 1.00 12.02 H new ATOM 0 HE1 PHE A 573 -4.778 0.243 4.395 1.00 10.44 H new ATOM 0 HE2 PHE A 573 -4.270 3.660 6.894 1.00 55.42 H new ATOM 0 HZ PHE A 573 -4.873 1.287 6.624 1.00 10.40 H new ATOM 539 N PRO A 574 -4.945 6.273 -0.274 1.00 42.04 N ATOM 540 CA PRO A 574 -4.607 7.136 -1.410 1.00 2.33 C ATOM 541 C PRO A 574 -3.747 8.326 -0.999 1.00 22.04 C ATOM 542 O PRO A 574 -3.162 9.002 -1.844 1.00 3.03 O ATOM 543 CB PRO A 574 -5.973 7.613 -1.911 1.00 71.45 C ATOM 544 CG PRO A 574 -6.866 7.525 -0.722 1.00 24.13 C ATOM 545 CD PRO A 574 -6.371 6.352 0.080 1.00 54.11 C ATOM 0 HA PRO A 574 -4.021 6.608 -2.162 1.00 2.33 H new ATOM 0 HB2 PRO A 574 -5.921 8.633 -2.292 1.00 71.45 H new ATOM 0 HB3 PRO A 574 -6.336 6.987 -2.726 1.00 71.45 H new ATOM 0 HG2 PRO A 574 -6.827 8.443 -0.136 1.00 24.13 H new ATOM 0 HG3 PRO A 574 -7.904 7.382 -1.023 1.00 24.13 H new ATOM 0 HD2 PRO A 574 -6.511 6.509 1.150 1.00 54.11 H new ATOM 0 HD3 PRO A 574 -6.901 5.436 -0.180 1.00 54.11 H new ATOM 553 N GLN A 575 -3.674 8.575 0.305 1.00 32.44 N ATOM 554 CA GLN A 575 -2.885 9.684 0.828 1.00 33.12 C ATOM 555 C GLN A 575 -1.697 9.173 1.636 1.00 45.00 C ATOM 556 O GLN A 575 -0.770 9.925 1.940 1.00 24.55 O ATOM 557 CB GLN A 575 -3.756 10.591 1.698 1.00 22.02 C ATOM 558 CG GLN A 575 -4.094 9.992 3.054 1.00 35.03 C ATOM 559 CD GLN A 575 -4.921 10.926 3.916 1.00 45.31 C ATOM 560 OE1 GLN A 575 -6.125 10.733 4.084 1.00 2.20 O ATOM 561 NE2 GLN A 575 -4.276 11.948 4.467 1.00 3.22 N ATOM 0 H GLN A 575 -4.152 8.024 1.018 1.00 32.44 H new ATOM 0 HA GLN A 575 -2.506 10.258 -0.018 1.00 33.12 H new ATOM 0 HB2 GLN A 575 -3.241 11.540 1.848 1.00 22.02 H new ATOM 0 HB3 GLN A 575 -4.682 10.811 1.166 1.00 22.02 H new ATOM 0 HG2 GLN A 575 -4.639 9.059 2.909 1.00 35.03 H new ATOM 0 HG3 GLN A 575 -3.171 9.743 3.577 1.00 35.03 H new ATOM 0 HE21 GLN A 575 -3.277 12.070 4.301 1.00 3.22 H new ATOM 0 HE22 GLN A 575 -4.780 12.611 5.056 1.00 3.22 H new ATOM 570 N LEU A 576 -1.729 7.890 1.980 1.00 3.11 N ATOM 571 CA LEU A 576 -0.654 7.278 2.753 1.00 22.00 C ATOM 572 C LEU A 576 0.012 6.155 1.964 1.00 65.42 C ATOM 573 O LEU A 576 -0.587 5.105 1.730 1.00 21.11 O ATOM 574 CB LEU A 576 -1.197 6.734 4.076 1.00 3.24 C ATOM 575 CG LEU A 576 -0.623 7.365 5.346 1.00 34.41 C ATOM 576 CD1 LEU A 576 -1.138 6.641 6.580 1.00 22.44 C ATOM 577 CD2 LEU A 576 0.898 7.346 5.311 1.00 75.33 C ATOM 0 H LEU A 576 -2.488 7.254 1.736 1.00 3.11 H new ATOM 0 HA LEU A 576 0.093 8.044 2.961 1.00 22.00 H new ATOM 0 HB2 LEU A 576 -2.279 6.868 4.084 1.00 3.24 H new ATOM 0 HB3 LEU A 576 -1.008 5.661 4.110 1.00 3.24 H new ATOM 0 HG LEU A 576 -0.952 8.403 5.394 1.00 34.41 H new ATOM 0 HD11 LEU A 576 -0.720 7.103 7.474 1.00 22.44 H new ATOM 0 HD12 LEU A 576 -2.226 6.706 6.613 1.00 22.44 H new ATOM 0 HD13 LEU A 576 -0.839 5.594 6.539 1.00 22.44 H new ATOM 0 HD21 LEU A 576 1.289 7.799 6.222 1.00 75.33 H new ATOM 0 HD22 LEU A 576 1.247 6.316 5.239 1.00 75.33 H new ATOM 0 HD23 LEU A 576 1.249 7.910 4.447 1.00 75.33 H new ATOM 589 N LEU A 577 1.257 6.382 1.559 1.00 12.21 N ATOM 590 CA LEU A 577 2.008 5.390 0.798 1.00 32.34 C ATOM 591 C LEU A 577 3.358 5.111 1.450 1.00 71.43 C ATOM 592 O LEU A 577 4.323 5.846 1.240 1.00 73.45 O ATOM 593 CB LEU A 577 2.211 5.867 -0.641 1.00 31.24 C ATOM 594 CG LEU A 577 0.994 5.764 -1.561 1.00 4.02 C ATOM 595 CD1 LEU A 577 0.454 4.342 -1.574 1.00 64.22 C ATOM 596 CD2 LEU A 577 -0.087 6.743 -1.128 1.00 0.20 C ATOM 0 H LEU A 577 1.768 7.245 1.745 1.00 12.21 H new ATOM 0 HA LEU A 577 1.432 4.464 0.788 1.00 32.34 H new ATOM 0 HB2 LEU A 577 2.535 6.908 -0.615 1.00 31.24 H new ATOM 0 HB3 LEU A 577 3.024 5.291 -1.082 1.00 31.24 H new ATOM 0 HG LEU A 577 1.305 6.022 -2.573 1.00 4.02 H new ATOM 0 HD11 LEU A 577 -0.412 4.288 -2.234 1.00 64.22 H new ATOM 0 HD12 LEU A 577 1.227 3.663 -1.933 1.00 64.22 H new ATOM 0 HD13 LEU A 577 0.159 4.055 -0.564 1.00 64.22 H new ATOM 0 HD21 LEU A 577 -0.945 6.655 -1.794 1.00 0.20 H new ATOM 0 HD22 LEU A 577 -0.395 6.517 -0.107 1.00 0.20 H new ATOM 0 HD23 LEU A 577 0.304 7.760 -1.172 1.00 0.20 H new ATOM 608 N ASP A 578 3.420 4.044 2.239 1.00 54.13 N ATOM 609 CA ASP A 578 4.653 3.666 2.919 1.00 42.31 C ATOM 610 C ASP A 578 4.985 2.199 2.668 1.00 75.41 C ATOM 611 O ASP A 578 4.102 1.364 2.466 1.00 22.55 O ATOM 612 CB ASP A 578 4.532 3.925 4.422 1.00 42.04 C ATOM 613 CG ASP A 578 5.223 5.206 4.845 1.00 14.22 C ATOM 614 OD1 ASP A 578 6.066 5.149 5.766 1.00 52.22 O ATOM 615 OD2 ASP A 578 4.922 6.265 4.257 1.00 75.33 O ATOM 0 H ASP A 578 2.630 3.425 2.423 1.00 54.13 H new ATOM 0 HA ASP A 578 5.462 4.276 2.517 1.00 42.31 H new ATOM 0 HB2 ASP A 578 3.478 3.977 4.695 1.00 42.04 H new ATOM 0 HB3 ASP A 578 4.962 3.086 4.968 1.00 42.04 H new ATOM 621 N PRO A 579 6.286 1.874 2.678 1.00 42.40 N ATOM 622 CA PRO A 579 6.764 0.507 2.453 1.00 54.41 C ATOM 623 C PRO A 579 6.422 -0.425 3.611 1.00 51.32 C ATOM 624 O PRO A 579 5.923 -1.530 3.402 1.00 2.40 O ATOM 625 CB PRO A 579 8.280 0.677 2.332 1.00 61.20 C ATOM 626 CG PRO A 579 8.584 1.920 3.093 1.00 14.40 C ATOM 627 CD PRO A 579 7.392 2.819 2.912 1.00 60.32 C ATOM 0 HA PRO A 579 6.301 0.052 1.577 1.00 54.41 H new ATOM 0 HB2 PRO A 579 8.809 -0.181 2.747 1.00 61.20 H new ATOM 0 HB3 PRO A 579 8.586 0.766 1.290 1.00 61.20 H new ATOM 0 HG2 PRO A 579 8.751 1.701 4.148 1.00 14.40 H new ATOM 0 HG3 PRO A 579 9.491 2.395 2.719 1.00 14.40 H new ATOM 0 HD2 PRO A 579 7.215 3.435 3.794 1.00 60.32 H new ATOM 0 HD3 PRO A 579 7.525 3.499 2.070 1.00 60.32 H new ATOM 635 N GLN A 580 6.693 0.030 4.830 1.00 52.41 N ATOM 636 CA GLN A 580 6.414 -0.764 6.020 1.00 23.10 C ATOM 637 C GLN A 580 4.941 -0.672 6.403 1.00 41.00 C ATOM 638 O GLN A 580 4.278 -1.690 6.605 1.00 42.34 O ATOM 639 CB GLN A 580 7.287 -0.297 7.187 1.00 74.40 C ATOM 640 CG GLN A 580 8.747 -0.695 7.052 1.00 23.14 C ATOM 641 CD GLN A 580 9.694 0.438 7.392 1.00 24.34 C ATOM 642 OE1 GLN A 580 10.592 0.284 8.223 1.00 55.51 O ATOM 643 NE2 GLN A 580 9.501 1.584 6.751 1.00 4.24 N ATOM 0 H GLN A 580 7.105 0.944 5.019 1.00 52.41 H new ATOM 0 HA GLN A 580 6.647 -1.805 5.794 1.00 23.10 H new ATOM 0 HB2 GLN A 580 7.221 0.788 7.268 1.00 74.40 H new ATOM 0 HB3 GLN A 580 6.891 -0.710 8.114 1.00 74.40 H new ATOM 0 HG2 GLN A 580 8.951 -1.543 7.706 1.00 23.14 H new ATOM 0 HG3 GLN A 580 8.936 -1.028 6.031 1.00 23.14 H new ATOM 0 HE21 GLN A 580 8.745 1.667 6.071 1.00 4.24 H new ATOM 0 HE22 GLN A 580 10.108 2.382 6.938 1.00 4.24 H new ATOM 652 N GLN A 581 4.435 0.552 6.501 1.00 1.41 N ATOM 653 CA GLN A 581 3.040 0.776 6.861 1.00 43.25 C ATOM 654 C GLN A 581 2.115 -0.100 6.022 1.00 13.25 C ATOM 655 O GLN A 581 1.252 -0.799 6.557 1.00 45.12 O ATOM 656 CB GLN A 581 2.673 2.250 6.674 1.00 33.32 C ATOM 657 CG GLN A 581 1.930 2.846 7.859 1.00 43.14 C ATOM 658 CD GLN A 581 1.843 4.359 7.792 1.00 63.14 C ATOM 659 OE1 GLN A 581 0.764 4.936 7.925 1.00 54.21 O ATOM 660 NE2 GLN A 581 2.982 5.009 7.583 1.00 34.14 N ATOM 0 H GLN A 581 4.970 1.405 6.336 1.00 1.41 H new ATOM 0 HA GLN A 581 2.914 0.508 7.910 1.00 43.25 H new ATOM 0 HB2 GLN A 581 3.584 2.824 6.501 1.00 33.32 H new ATOM 0 HB3 GLN A 581 2.057 2.352 5.781 1.00 33.32 H new ATOM 0 HG2 GLN A 581 0.924 2.429 7.899 1.00 43.14 H new ATOM 0 HG3 GLN A 581 2.432 2.555 8.782 1.00 43.14 H new ATOM 0 HE21 GLN A 581 3.854 4.490 7.478 1.00 34.14 H new ATOM 0 HE22 GLN A 581 2.985 6.027 7.527 1.00 34.14 H new ATOM 669 N LEU A 582 2.299 -0.058 4.708 1.00 41.21 N ATOM 670 CA LEU A 582 1.479 -0.849 3.795 1.00 45.41 C ATOM 671 C LEU A 582 1.455 -2.315 4.217 1.00 0.43 C ATOM 672 O LEU A 582 0.441 -2.997 4.066 1.00 41.31 O ATOM 673 CB LEU A 582 2.012 -0.726 2.366 1.00 32.52 C ATOM 674 CG LEU A 582 1.517 0.479 1.566 1.00 33.34 C ATOM 675 CD1 LEU A 582 2.327 0.641 0.289 1.00 14.34 C ATOM 676 CD2 LEU A 582 0.036 0.335 1.246 1.00 35.00 C ATOM 0 H LEU A 582 3.008 0.515 4.250 1.00 41.21 H new ATOM 0 HA LEU A 582 0.460 -0.463 3.831 1.00 45.41 H new ATOM 0 HB2 LEU A 582 3.100 -0.687 2.408 1.00 32.52 H new ATOM 0 HB3 LEU A 582 1.747 -1.632 1.821 1.00 32.52 H new ATOM 0 HG LEU A 582 1.652 1.374 2.173 1.00 33.34 H new ATOM 0 HD11 LEU A 582 1.960 1.504 -0.267 1.00 14.34 H new ATOM 0 HD12 LEU A 582 3.377 0.791 0.541 1.00 14.34 H new ATOM 0 HD13 LEU A 582 2.225 -0.255 -0.323 1.00 14.34 H new ATOM 0 HD21 LEU A 582 -0.299 1.202 0.676 1.00 35.00 H new ATOM 0 HD22 LEU A 582 -0.123 -0.569 0.658 1.00 35.00 H new ATOM 0 HD23 LEU A 582 -0.532 0.269 2.174 1.00 35.00 H new ATOM 688 N ALA A 583 2.576 -2.791 4.748 1.00 30.54 N ATOM 689 CA ALA A 583 2.680 -4.174 5.197 1.00 62.45 C ATOM 690 C ALA A 583 1.621 -4.494 6.245 1.00 50.21 C ATOM 691 O ALA A 583 0.870 -5.460 6.109 1.00 3.40 O ATOM 692 CB ALA A 583 4.072 -4.446 5.749 1.00 52.42 C ATOM 0 H ALA A 583 3.424 -2.240 4.878 1.00 30.54 H new ATOM 0 HA ALA A 583 2.508 -4.822 4.338 1.00 62.45 H new ATOM 0 HB1 ALA A 583 4.136 -5.482 6.081 1.00 52.42 H new ATOM 0 HB2 ALA A 583 4.813 -4.268 4.970 1.00 52.42 H new ATOM 0 HB3 ALA A 583 4.265 -3.783 6.592 1.00 52.42 H new ATOM 698 N ALA A 584 1.566 -3.677 7.291 1.00 21.43 N ATOM 699 CA ALA A 584 0.597 -3.872 8.363 1.00 54.40 C ATOM 700 C ALA A 584 -0.820 -3.980 7.809 1.00 14.53 C ATOM 701 O ALA A 584 -1.624 -4.779 8.288 1.00 43.22 O ATOM 702 CB ALA A 584 0.688 -2.735 9.370 1.00 74.11 C ATOM 0 H ALA A 584 2.181 -2.873 7.419 1.00 21.43 H new ATOM 0 HA ALA A 584 0.834 -4.809 8.868 1.00 54.40 H new ATOM 0 HB1 ALA A 584 -0.041 -2.894 10.165 1.00 74.11 H new ATOM 0 HB2 ALA A 584 1.690 -2.707 9.797 1.00 74.11 H new ATOM 0 HB3 ALA A 584 0.480 -1.789 8.870 1.00 74.11 H new ATOM 708 N GLU A 585 -1.118 -3.168 6.800 1.00 74.02 N ATOM 709 CA GLU A 585 -2.440 -3.171 6.182 1.00 24.32 C ATOM 710 C GLU A 585 -2.679 -4.469 5.416 1.00 62.13 C ATOM 711 O GLU A 585 -3.698 -5.134 5.601 1.00 12.01 O ATOM 712 CB GLU A 585 -2.591 -1.975 5.241 1.00 13.34 C ATOM 713 CG GLU A 585 -2.100 -0.666 5.837 1.00 62.22 C ATOM 714 CD GLU A 585 -2.803 -0.315 7.133 1.00 2.31 C ATOM 715 OE1 GLU A 585 -3.923 -0.822 7.357 1.00 64.05 O ATOM 716 OE2 GLU A 585 -2.235 0.467 7.923 1.00 13.33 O ATOM 0 H GLU A 585 -0.463 -2.500 6.393 1.00 74.02 H new ATOM 0 HA GLU A 585 -3.184 -3.095 6.975 1.00 24.32 H new ATOM 0 HB2 GLU A 585 -2.041 -2.175 4.322 1.00 13.34 H new ATOM 0 HB3 GLU A 585 -3.641 -1.869 4.967 1.00 13.34 H new ATOM 0 HG2 GLU A 585 -1.027 -0.733 6.017 1.00 62.22 H new ATOM 0 HG3 GLU A 585 -2.253 0.137 5.116 1.00 62.22 H new ATOM 724 N ILE A 586 -1.731 -4.823 4.553 1.00 31.34 N ATOM 725 CA ILE A 586 -1.837 -6.040 3.759 1.00 12.10 C ATOM 726 C ILE A 586 -2.039 -7.262 4.650 1.00 70.23 C ATOM 727 O ILE A 586 -2.820 -8.158 4.325 1.00 24.32 O ATOM 728 CB ILE A 586 -0.586 -6.255 2.888 1.00 23.42 C ATOM 729 CG1 ILE A 586 -0.396 -5.077 1.931 1.00 72.53 C ATOM 730 CG2 ILE A 586 -0.697 -7.561 2.115 1.00 41.53 C ATOM 731 CD1 ILE A 586 1.028 -4.914 1.448 1.00 61.15 C ATOM 0 H ILE A 586 -0.881 -4.284 4.387 1.00 31.34 H new ATOM 0 HA ILE A 586 -2.704 -5.919 3.110 1.00 12.10 H new ATOM 0 HB ILE A 586 0.286 -6.314 3.539 1.00 23.42 H new ATOM 0 HG12 ILE A 586 -1.050 -5.210 1.069 1.00 72.53 H new ATOM 0 HG13 ILE A 586 -0.709 -4.160 2.430 1.00 72.53 H new ATOM 0 HG21 ILE A 586 0.195 -7.699 1.504 1.00 41.53 H new ATOM 0 HG22 ILE A 586 -0.789 -8.391 2.815 1.00 41.53 H new ATOM 0 HG23 ILE A 586 -1.576 -7.529 1.472 1.00 41.53 H new ATOM 0 HD11 ILE A 586 1.088 -4.060 0.774 1.00 61.15 H new ATOM 0 HD12 ILE A 586 1.685 -4.749 2.302 1.00 61.15 H new ATOM 0 HD13 ILE A 586 1.339 -5.816 0.920 1.00 61.15 H new ATOM 743 N LEU A 587 -1.332 -7.291 5.773 1.00 20.24 N ATOM 744 CA LEU A 587 -1.434 -8.402 6.714 1.00 72.44 C ATOM 745 C LEU A 587 -2.867 -8.567 7.208 1.00 41.40 C ATOM 746 O LEU A 587 -3.318 -9.681 7.475 1.00 54.44 O ATOM 747 CB LEU A 587 -0.495 -8.180 7.900 1.00 71.10 C ATOM 748 CG LEU A 587 0.923 -8.729 7.746 1.00 63.42 C ATOM 749 CD1 LEU A 587 1.860 -8.080 8.753 1.00 64.35 C ATOM 750 CD2 LEU A 587 0.930 -10.243 7.907 1.00 10.23 C ATOM 0 H LEU A 587 -0.681 -6.558 6.055 1.00 20.24 H new ATOM 0 HA LEU A 587 -1.142 -9.314 6.194 1.00 72.44 H new ATOM 0 HB2 LEU A 587 -0.429 -7.109 8.090 1.00 71.10 H new ATOM 0 HB3 LEU A 587 -0.945 -8.634 8.783 1.00 71.10 H new ATOM 0 HG LEU A 587 1.277 -8.488 6.744 1.00 63.42 H new ATOM 0 HD11 LEU A 587 2.865 -8.484 8.628 1.00 64.35 H new ATOM 0 HD12 LEU A 587 1.879 -7.002 8.590 1.00 64.35 H new ATOM 0 HD13 LEU A 587 1.509 -8.288 9.764 1.00 64.35 H new ATOM 0 HD21 LEU A 587 1.948 -10.616 7.794 1.00 10.23 H new ATOM 0 HD22 LEU A 587 0.555 -10.505 8.896 1.00 10.23 H new ATOM 0 HD23 LEU A 587 0.292 -10.693 7.146 1.00 10.23 H new