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 79:sc= 1.25 USER MOD Single : A 556 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 558 CYS SG : rot 57:sc= 0.164 USER MOD Single : A 564 HIS : no HD1:sc= -1.48 K(o=-1.5,f=-2.6!) USER MOD Single : A 570 MET CE :methyl 158:sc= -4.46! (180deg=-5.61!) USER MOD Single : A 575 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 580 GLN :FLIP amide:sc= 0 F(o=-0.57,f=0) USER MOD Single : A 581 GLN : amide:sc= -6.31! C(o=-6.3!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 548 6.143 11.923 -5.736 1.00 65.42 N ATOM 107 CA LYS A 548 7.512 11.521 -5.435 1.00 4.22 C ATOM 108 C LYS A 548 7.534 10.370 -4.435 1.00 21.24 C ATOM 109 O LYS A 548 8.375 9.476 -4.523 1.00 31.25 O ATOM 110 CB LYS A 548 8.303 12.708 -4.880 1.00 22.04 C ATOM 111 CG LYS A 548 9.758 12.385 -4.586 1.00 1.33 C ATOM 112 CD LYS A 548 10.551 12.173 -5.864 1.00 64.11 C ATOM 113 CE LYS A 548 10.979 13.496 -6.481 1.00 72.22 C ATOM 114 NZ LYS A 548 11.534 13.315 -7.851 1.00 4.10 N ATOM 0 HA LYS A 548 7.977 11.183 -6.361 1.00 4.22 H new ATOM 0 HB2 LYS A 548 8.259 13.529 -5.595 1.00 22.04 H new ATOM 0 HB3 LYS A 548 7.825 13.057 -3.965 1.00 22.04 H new ATOM 0 HG2 LYS A 548 10.203 13.197 -4.011 1.00 1.33 H new ATOM 0 HG3 LYS A 548 9.815 11.489 -3.968 1.00 1.33 H new ATOM 0 HD2 LYS A 548 11.432 11.568 -5.650 1.00 64.11 H new ATOM 0 HD3 LYS A 548 9.947 11.615 -6.580 1.00 64.11 H new ATOM 0 HE2 LYS A 548 10.124 14.171 -6.522 1.00 72.22 H new ATOM 0 HE3 LYS A 548 11.728 13.968 -5.845 1.00 72.22 H new ATOM 0 HZ1 LYS A 548 11.814 14.239 -8.237 1.00 4.10 H new ATOM 0 HZ2 LYS A 548 12.365 12.691 -7.809 1.00 4.10 H new ATOM 0 HZ3 LYS A 548 10.811 12.888 -8.465 1.00 4.10 H new ATOM 128 N GLU A 549 6.603 10.398 -3.486 1.00 3.42 N ATOM 129 CA GLU A 549 6.517 9.356 -2.470 1.00 33.20 C ATOM 130 C GLU A 549 6.088 8.028 -3.088 1.00 50.12 C ATOM 131 O GLU A 549 6.818 7.039 -3.028 1.00 20.32 O ATOM 132 CB GLU A 549 5.530 9.762 -1.373 1.00 43.21 C ATOM 133 CG GLU A 549 6.199 10.138 -0.062 1.00 24.14 C ATOM 134 CD GLU A 549 7.151 9.067 0.435 1.00 4.23 C ATOM 135 OE1 GLU A 549 6.673 7.977 0.811 1.00 35.41 O ATOM 136 OE2 GLU A 549 8.374 9.320 0.449 1.00 61.53 O ATOM 0 H GLU A 549 5.898 11.131 -3.400 1.00 3.42 H new ATOM 0 HA GLU A 549 7.507 9.231 -2.031 1.00 33.20 H new ATOM 0 HB2 GLU A 549 4.937 10.606 -1.724 1.00 43.21 H new ATOM 0 HB3 GLU A 549 4.838 8.939 -1.195 1.00 43.21 H new ATOM 0 HG2 GLU A 549 6.745 11.072 -0.192 1.00 24.14 H new ATOM 0 HG3 GLU A 549 5.434 10.318 0.693 1.00 24.14 H new ATOM 144 N ARG A 550 4.899 8.015 -3.682 1.00 10.21 N ATOM 145 CA ARG A 550 4.372 6.810 -4.310 1.00 34.34 C ATOM 146 C ARG A 550 5.384 6.218 -5.287 1.00 15.24 C ATOM 147 O ARG A 550 5.480 5.000 -5.434 1.00 51.32 O ATOM 148 CB ARG A 550 3.063 7.120 -5.039 1.00 62.43 C ATOM 149 CG ARG A 550 2.187 5.898 -5.265 1.00 24.04 C ATOM 150 CD ARG A 550 0.833 6.282 -5.839 1.00 73.00 C ATOM 151 NE ARG A 550 0.939 6.770 -7.211 1.00 54.14 N ATOM 152 CZ ARG A 550 -0.111 7.073 -7.967 1.00 33.32 C ATOM 153 NH1 ARG A 550 -1.339 6.939 -7.485 1.00 73.43 N ATOM 154 NH2 ARG A 550 0.066 7.511 -9.207 1.00 1.24 N ATOM 0 H ARG A 550 4.283 8.826 -3.741 1.00 10.21 H new ATOM 0 HA ARG A 550 4.179 6.077 -3.527 1.00 34.34 H new ATOM 0 HB2 ARG A 550 2.502 7.857 -4.464 1.00 62.43 H new ATOM 0 HB3 ARG A 550 3.293 7.575 -6.002 1.00 62.43 H new ATOM 0 HG2 ARG A 550 2.689 5.209 -5.944 1.00 24.04 H new ATOM 0 HG3 ARG A 550 2.047 5.370 -4.322 1.00 24.04 H new ATOM 0 HD2 ARG A 550 0.169 5.418 -5.812 1.00 73.00 H new ATOM 0 HD3 ARG A 550 0.380 7.052 -5.214 1.00 73.00 H new ATOM 0 HE ARG A 550 1.870 6.885 -7.611 1.00 54.14 H new ATOM 0 HH11 ARG A 550 -1.479 6.603 -6.532 1.00 73.43 H new ATOM 0 HH12 ARG A 550 -2.144 7.172 -8.067 1.00 73.43 H new ATOM 0 HH21 ARG A 550 1.009 7.616 -9.581 1.00 1.24 H new ATOM 0 HH22 ARG A 550 -0.741 7.743 -9.786 1.00 1.24 H new ATOM 168 N ALA A 551 6.135 7.089 -5.952 1.00 2.44 N ATOM 169 CA ALA A 551 7.140 6.654 -6.913 1.00 64.40 C ATOM 170 C ALA A 551 8.147 5.710 -6.265 1.00 23.44 C ATOM 171 O ALA A 551 8.288 4.559 -6.676 1.00 33.43 O ATOM 172 CB ALA A 551 7.853 7.856 -7.514 1.00 14.43 C ATOM 0 H ALA A 551 6.066 8.101 -5.843 1.00 2.44 H new ATOM 0 HA ALA A 551 6.632 6.111 -7.710 1.00 64.40 H new ATOM 0 HB1 ALA A 551 8.601 7.515 -8.230 1.00 14.43 H new ATOM 0 HB2 ALA A 551 7.128 8.493 -8.022 1.00 14.43 H new ATOM 0 HB3 ALA A 551 8.341 8.423 -6.722 1.00 14.43 H new ATOM 178 N GLY A 552 8.847 6.205 -5.248 1.00 41.24 N ATOM 179 CA GLY A 552 9.833 5.392 -4.560 1.00 50.33 C ATOM 180 C GLY A 552 9.201 4.291 -3.733 1.00 33.21 C ATOM 181 O GLY A 552 9.649 3.145 -3.766 1.00 32.35 O ATOM 0 H GLY A 552 8.749 7.154 -4.889 1.00 41.24 H new ATOM 0 HA2 GLY A 552 10.509 4.950 -5.292 1.00 50.33 H new ATOM 0 HA3 GLY A 552 10.436 6.028 -3.912 1.00 50.33 H new ATOM 185 N VAL A 553 8.157 4.638 -2.987 1.00 13.11 N ATOM 186 CA VAL A 553 7.462 3.670 -2.146 1.00 51.44 C ATOM 187 C VAL A 553 7.066 2.434 -2.945 1.00 33.53 C ATOM 188 O VAL A 553 7.437 1.312 -2.597 1.00 51.21 O ATOM 189 CB VAL A 553 6.200 4.283 -1.510 1.00 42.21 C ATOM 190 CG1 VAL A 553 5.429 3.229 -0.731 1.00 73.33 C ATOM 191 CG2 VAL A 553 6.571 5.455 -0.614 1.00 24.35 C ATOM 0 H VAL A 553 7.774 5.582 -2.948 1.00 13.11 H new ATOM 0 HA VAL A 553 8.155 3.382 -1.355 1.00 51.44 H new ATOM 0 HB VAL A 553 5.556 4.654 -2.307 1.00 42.21 H new ATOM 0 HG11 VAL A 553 4.541 3.681 -0.289 1.00 73.33 H new ATOM 0 HG12 VAL A 553 5.131 2.425 -1.404 1.00 73.33 H new ATOM 0 HG13 VAL A 553 6.062 2.825 0.059 1.00 73.33 H new ATOM 0 HG21 VAL A 553 5.668 5.876 -0.173 1.00 24.35 H new ATOM 0 HG22 VAL A 553 7.235 5.111 0.179 1.00 24.35 H new ATOM 0 HG23 VAL A 553 7.076 6.219 -1.205 1.00 24.35 H new ATOM 201 N TYR A 554 6.310 2.645 -4.017 1.00 1.25 N ATOM 202 CA TYR A 554 5.861 1.547 -4.864 1.00 44.02 C ATOM 203 C TYR A 554 7.041 0.697 -5.324 1.00 64.53 C ATOM 204 O TYR A 554 6.954 -0.531 -5.380 1.00 4.33 O ATOM 205 CB TYR A 554 5.105 2.089 -6.078 1.00 74.53 C ATOM 206 CG TYR A 554 4.706 1.019 -7.070 1.00 64.00 C ATOM 207 CD1 TYR A 554 3.568 0.247 -6.870 1.00 3.45 C ATOM 208 CD2 TYR A 554 5.468 0.779 -8.207 1.00 4.23 C ATOM 209 CE1 TYR A 554 3.201 -0.732 -7.773 1.00 12.55 C ATOM 210 CE2 TYR A 554 5.108 -0.196 -9.116 1.00 33.42 C ATOM 211 CZ TYR A 554 3.973 -0.949 -8.894 1.00 63.22 C ATOM 212 OH TYR A 554 3.611 -1.923 -9.797 1.00 24.04 O ATOM 0 H TYR A 554 5.995 3.567 -4.320 1.00 1.25 H new ATOM 0 HA TYR A 554 5.191 0.919 -4.277 1.00 44.02 H new ATOM 0 HB2 TYR A 554 4.209 2.608 -5.736 1.00 74.53 H new ATOM 0 HB3 TYR A 554 5.728 2.827 -6.583 1.00 74.53 H new ATOM 0 HD1 TYR A 554 2.960 0.415 -5.993 1.00 3.45 H new ATOM 0 HD2 TYR A 554 6.358 1.366 -8.383 1.00 4.23 H new ATOM 0 HE1 TYR A 554 2.314 -1.324 -7.602 1.00 12.55 H new ATOM 0 HE2 TYR A 554 5.711 -0.368 -9.995 1.00 33.42 H new ATOM 0 HH TYR A 554 4.260 -1.946 -10.531 1.00 24.04 H new ATOM 222 N THR A 555 8.147 1.358 -5.653 1.00 54.15 N ATOM 223 CA THR A 555 9.345 0.665 -6.109 1.00 40.33 C ATOM 224 C THR A 555 9.802 -0.371 -5.090 1.00 22.45 C ATOM 225 O THR A 555 10.175 -1.489 -5.448 1.00 53.34 O ATOM 226 CB THR A 555 10.498 1.652 -6.374 1.00 21.13 C ATOM 227 OG1 THR A 555 10.050 2.713 -7.224 1.00 74.13 O ATOM 228 CG2 THR A 555 11.680 0.943 -7.019 1.00 14.14 C ATOM 0 H THR A 555 8.237 2.373 -5.612 1.00 54.15 H new ATOM 0 HA THR A 555 9.085 0.163 -7.041 1.00 40.33 H new ATOM 0 HB THR A 555 10.820 2.065 -5.418 1.00 21.13 H new ATOM 0 HG1 THR A 555 9.547 3.366 -6.694 1.00 74.13 H new ATOM 0 HG21 THR A 555 12.482 1.660 -7.197 1.00 14.14 H new ATOM 0 HG22 THR A 555 12.038 0.155 -6.356 1.00 14.14 H new ATOM 0 HG23 THR A 555 11.368 0.505 -7.967 1.00 14.14 H new ATOM 236 N LYS A 556 9.771 0.005 -3.816 1.00 22.04 N ATOM 237 CA LYS A 556 10.180 -0.893 -2.742 1.00 4.41 C ATOM 238 C LYS A 556 9.092 -1.920 -2.447 1.00 11.44 C ATOM 239 O LYS A 556 9.379 -3.035 -2.011 1.00 34.51 O ATOM 240 CB LYS A 556 10.500 -0.094 -1.476 1.00 62.30 C ATOM 241 CG LYS A 556 11.978 0.213 -1.308 1.00 41.52 C ATOM 242 CD LYS A 556 12.336 1.568 -1.896 1.00 12.20 C ATOM 243 CE LYS A 556 13.673 2.068 -1.371 1.00 61.02 C ATOM 244 NZ LYS A 556 13.912 3.493 -1.730 1.00 41.32 N ATOM 0 H LYS A 556 9.467 0.926 -3.502 1.00 22.04 H new ATOM 0 HA LYS A 556 11.076 -1.423 -3.066 1.00 4.41 H new ATOM 0 HB2 LYS A 556 9.943 0.843 -1.497 1.00 62.30 H new ATOM 0 HB3 LYS A 556 10.152 -0.652 -0.607 1.00 62.30 H new ATOM 0 HG2 LYS A 556 12.236 0.195 -0.249 1.00 41.52 H new ATOM 0 HG3 LYS A 556 12.569 -0.563 -1.794 1.00 41.52 H new ATOM 0 HD2 LYS A 556 12.375 1.495 -2.983 1.00 12.20 H new ATOM 0 HD3 LYS A 556 11.556 2.289 -1.653 1.00 12.20 H new ATOM 0 HE2 LYS A 556 13.702 1.957 -0.287 1.00 61.02 H new ATOM 0 HE3 LYS A 556 14.476 1.452 -1.776 1.00 61.02 H new ATOM 0 HZ1 LYS A 556 14.833 3.796 -1.354 1.00 41.32 H new ATOM 0 HZ2 LYS A 556 13.910 3.595 -2.765 1.00 41.32 H new ATOM 0 HZ3 LYS A 556 13.160 4.085 -1.322 1.00 41.32 H new ATOM 258 N LEU A 557 7.843 -1.537 -2.687 1.00 51.35 N ATOM 259 CA LEU A 557 6.711 -2.425 -2.449 1.00 32.23 C ATOM 260 C LEU A 557 6.872 -3.732 -3.219 1.00 40.32 C ATOM 261 O LEU A 557 6.409 -4.785 -2.779 1.00 52.32 O ATOM 262 CB LEU A 557 5.405 -1.739 -2.853 1.00 73.31 C ATOM 263 CG LEU A 557 4.582 -1.137 -1.714 1.00 31.25 C ATOM 264 CD1 LEU A 557 4.271 -2.193 -0.664 1.00 70.00 C ATOM 265 CD2 LEU A 557 5.318 0.039 -1.088 1.00 32.31 C ATOM 0 H LEU A 557 7.589 -0.617 -3.046 1.00 51.35 H new ATOM 0 HA LEU A 557 6.679 -2.654 -1.384 1.00 32.23 H new ATOM 0 HB2 LEU A 557 5.639 -0.946 -3.563 1.00 73.31 H new ATOM 0 HB3 LEU A 557 4.784 -2.465 -3.379 1.00 73.31 H new ATOM 0 HG LEU A 557 3.640 -0.774 -2.125 1.00 31.25 H new ATOM 0 HD11 LEU A 557 3.685 -1.746 0.139 1.00 70.00 H new ATOM 0 HD12 LEU A 557 3.703 -3.004 -1.120 1.00 70.00 H new ATOM 0 HD13 LEU A 557 5.202 -2.587 -0.257 1.00 70.00 H new ATOM 0 HD21 LEU A 557 4.717 0.455 -0.279 1.00 32.31 H new ATOM 0 HD22 LEU A 557 6.275 -0.300 -0.692 1.00 32.31 H new ATOM 0 HD23 LEU A 557 5.489 0.805 -1.844 1.00 32.31 H new ATOM 277 N CYS A 558 7.533 -3.657 -4.369 1.00 52.51 N ATOM 278 CA CYS A 558 7.757 -4.834 -5.201 1.00 11.24 C ATOM 279 C CYS A 558 8.651 -5.842 -4.486 1.00 72.00 C ATOM 280 O CYS A 558 8.735 -7.003 -4.883 1.00 65.25 O ATOM 281 CB CYS A 558 8.388 -4.430 -6.534 1.00 13.41 C ATOM 282 SG CYS A 558 7.402 -3.253 -7.490 1.00 5.10 S ATOM 0 H CYS A 558 7.923 -2.793 -4.746 1.00 52.51 H new ATOM 0 HA CYS A 558 6.792 -5.303 -5.392 1.00 11.24 H new ATOM 0 HB2 CYS A 558 9.369 -3.995 -6.343 1.00 13.41 H new ATOM 0 HB3 CYS A 558 8.548 -5.326 -7.134 1.00 13.41 H new ATOM 0 HG CYS A 558 7.179 -2.191 -6.774 1.00 5.10 H new ATOM 288 N GLY A 559 9.318 -5.389 -3.429 1.00 43.21 N ATOM 289 CA GLY A 559 10.199 -6.263 -2.677 1.00 31.40 C ATOM 290 C GLY A 559 9.636 -6.622 -1.316 1.00 73.32 C ATOM 291 O GLY A 559 10.257 -7.364 -0.555 1.00 72.31 O ATOM 0 H GLY A 559 9.264 -4.432 -3.080 1.00 43.21 H new ATOM 0 HA2 GLY A 559 10.373 -7.176 -3.247 1.00 31.40 H new ATOM 0 HA3 GLY A 559 11.166 -5.777 -2.550 1.00 31.40 H new ATOM 295 N VAL A 560 8.456 -6.093 -1.007 1.00 71.34 N ATOM 296 CA VAL A 560 7.809 -6.362 0.271 1.00 0.54 C ATOM 297 C VAL A 560 6.479 -7.080 0.074 1.00 11.13 C ATOM 298 O VAL A 560 6.035 -7.836 0.939 1.00 42.11 O ATOM 299 CB VAL A 560 7.566 -5.062 1.061 1.00 52.41 C ATOM 300 CG1 VAL A 560 7.106 -5.375 2.477 1.00 51.44 C ATOM 301 CG2 VAL A 560 8.823 -4.205 1.077 1.00 22.40 C ATOM 0 H VAL A 560 7.929 -5.476 -1.625 1.00 71.34 H new ATOM 0 HA VAL A 560 8.484 -7.003 0.838 1.00 0.54 H new ATOM 0 HB VAL A 560 6.776 -4.498 0.564 1.00 52.41 H new ATOM 0 HG11 VAL A 560 6.939 -4.444 3.020 1.00 51.44 H new ATOM 0 HG12 VAL A 560 6.178 -5.945 2.440 1.00 51.44 H new ATOM 0 HG13 VAL A 560 7.871 -5.960 2.987 1.00 51.44 H new ATOM 0 HG21 VAL A 560 8.633 -3.291 1.639 1.00 22.40 H new ATOM 0 HG22 VAL A 560 9.635 -4.759 1.548 1.00 22.40 H new ATOM 0 HG23 VAL A 560 9.103 -3.951 0.055 1.00 22.40 H new ATOM 311 N PHE A 561 5.846 -6.839 -1.069 1.00 64.24 N ATOM 312 CA PHE A 561 4.566 -7.463 -1.381 1.00 14.13 C ATOM 313 C PHE A 561 4.326 -7.490 -2.887 1.00 71.44 C ATOM 314 O PHE A 561 4.928 -6.736 -3.651 1.00 41.52 O ATOM 315 CB PHE A 561 3.427 -6.714 -0.685 1.00 40.34 C ATOM 316 CG PHE A 561 3.253 -7.093 0.757 1.00 32.24 C ATOM 317 CD1 PHE A 561 2.601 -8.265 1.105 1.00 33.32 C ATOM 318 CD2 PHE A 561 3.741 -6.278 1.766 1.00 64.32 C ATOM 319 CE1 PHE A 561 2.438 -8.616 2.432 1.00 24.31 C ATOM 320 CE2 PHE A 561 3.582 -6.624 3.094 1.00 24.35 C ATOM 321 CZ PHE A 561 2.931 -7.796 3.428 1.00 51.41 C ATOM 0 H PHE A 561 6.199 -6.216 -1.795 1.00 64.24 H new ATOM 0 HA PHE A 561 4.593 -8.490 -1.017 1.00 14.13 H new ATOM 0 HB2 PHE A 561 3.614 -5.642 -0.750 1.00 40.34 H new ATOM 0 HB3 PHE A 561 2.496 -6.908 -1.218 1.00 40.34 H new ATOM 0 HD1 PHE A 561 2.216 -8.912 0.331 1.00 33.32 H new ATOM 0 HD2 PHE A 561 4.252 -5.361 1.511 1.00 64.32 H new ATOM 0 HE1 PHE A 561 1.925 -9.531 2.690 1.00 24.31 H new ATOM 0 HE2 PHE A 561 3.966 -5.979 3.870 1.00 24.35 H new ATOM 0 HZ PHE A 561 2.808 -8.070 4.465 1.00 51.41 H new ATOM 331 N PRO A 562 3.425 -8.382 -3.327 1.00 2.05 N ATOM 332 CA PRO A 562 3.085 -8.530 -4.745 1.00 34.34 C ATOM 333 C PRO A 562 2.308 -7.334 -5.282 1.00 54.54 C ATOM 334 O PRO A 562 1.862 -6.465 -4.533 1.00 12.43 O ATOM 335 CB PRO A 562 2.214 -9.789 -4.770 1.00 54.24 C ATOM 336 CG PRO A 562 1.629 -9.873 -3.403 1.00 10.02 C ATOM 337 CD PRO A 562 2.670 -9.314 -2.472 1.00 55.45 C ATOM 0 HA PRO A 562 3.973 -8.597 -5.373 1.00 34.34 H new ATOM 0 HB2 PRO A 562 1.436 -9.717 -5.530 1.00 54.24 H new ATOM 0 HB3 PRO A 562 2.805 -10.675 -5.003 1.00 54.24 H new ATOM 0 HG2 PRO A 562 0.702 -9.303 -3.339 1.00 10.02 H new ATOM 0 HG3 PRO A 562 1.387 -10.904 -3.145 1.00 10.02 H new ATOM 0 HD2 PRO A 562 2.217 -8.803 -1.622 1.00 55.45 H new ATOM 0 HD3 PRO A 562 3.311 -10.098 -2.068 1.00 55.45 H new ATOM 345 N PRO A 563 2.140 -7.285 -6.612 1.00 74.12 N ATOM 346 CA PRO A 563 1.415 -6.200 -7.280 1.00 11.34 C ATOM 347 C PRO A 563 -0.082 -6.241 -6.994 1.00 14.34 C ATOM 348 O PRO A 563 -0.692 -5.219 -6.676 1.00 31.14 O ATOM 349 CB PRO A 563 1.683 -6.455 -8.765 1.00 12.01 C ATOM 350 CG PRO A 563 1.961 -7.916 -8.854 1.00 51.20 C ATOM 351 CD PRO A 563 2.644 -8.287 -7.567 1.00 11.42 C ATOM 0 HA PRO A 563 1.743 -5.219 -6.936 1.00 11.34 H new ATOM 0 HB2 PRO A 563 0.824 -6.178 -9.376 1.00 12.01 H new ATOM 0 HB3 PRO A 563 2.530 -5.868 -9.121 1.00 12.01 H new ATOM 0 HG2 PRO A 563 1.038 -8.482 -8.983 1.00 51.20 H new ATOM 0 HG3 PRO A 563 2.595 -8.141 -9.711 1.00 51.20 H new ATOM 0 HD2 PRO A 563 2.392 -9.301 -7.256 1.00 11.42 H new ATOM 0 HD3 PRO A 563 3.729 -8.243 -7.661 1.00 11.42 H new ATOM 359 N HIS A 564 -0.670 -7.428 -7.108 1.00 42.42 N ATOM 360 CA HIS A 564 -2.097 -7.601 -6.861 1.00 23.54 C ATOM 361 C HIS A 564 -2.485 -7.033 -5.499 1.00 30.21 C ATOM 362 O HIS A 564 -3.622 -6.606 -5.294 1.00 71.21 O ATOM 363 CB HIS A 564 -2.472 -9.082 -6.934 1.00 41.13 C ATOM 364 CG HIS A 564 -2.390 -9.787 -5.615 1.00 53.24 C ATOM 365 ND1 HIS A 564 -1.229 -10.355 -5.136 1.00 62.24 N ATOM 366 CD2 HIS A 564 -3.334 -10.012 -4.672 1.00 75.21 C ATOM 367 CE1 HIS A 564 -1.463 -10.901 -3.956 1.00 65.24 C ATOM 368 NE2 HIS A 564 -2.733 -10.707 -3.651 1.00 41.45 N ATOM 0 H HIS A 564 -0.180 -8.284 -7.370 1.00 42.42 H new ATOM 0 HA HIS A 564 -2.643 -7.057 -7.631 1.00 23.54 H new ATOM 0 HB2 HIS A 564 -3.486 -9.173 -7.323 1.00 41.13 H new ATOM 0 HB3 HIS A 564 -1.813 -9.581 -7.645 1.00 41.13 H new ATOM 0 HD2 HIS A 564 -4.368 -9.703 -4.714 1.00 75.21 H new ATOM 0 HE1 HIS A 564 -0.738 -11.418 -3.345 1.00 65.24 H new ATOM 0 HE2 HIS A 564 -3.193 -11.022 -2.797 1.00 41.45 H new ATOM 377 N LEU A 565 -1.534 -7.032 -4.571 1.00 53.21 N ATOM 378 CA LEU A 565 -1.777 -6.517 -3.228 1.00 1.40 C ATOM 379 C LEU A 565 -1.609 -5.001 -3.188 1.00 34.14 C ATOM 380 O LEU A 565 -2.548 -4.270 -2.870 1.00 21.44 O ATOM 381 CB LEU A 565 -0.823 -7.173 -2.229 1.00 31.44 C ATOM 382 CG LEU A 565 -1.400 -8.330 -1.411 1.00 4.31 C ATOM 383 CD1 LEU A 565 -0.339 -8.914 -0.491 1.00 62.11 C ATOM 384 CD2 LEU A 565 -2.607 -7.866 -0.609 1.00 2.12 C ATOM 0 H LEU A 565 -0.588 -7.382 -4.724 1.00 53.21 H new ATOM 0 HA LEU A 565 -2.804 -6.758 -2.953 1.00 1.40 H new ATOM 0 HB2 LEU A 565 0.047 -7.538 -2.774 1.00 31.44 H new ATOM 0 HB3 LEU A 565 -0.469 -6.407 -1.539 1.00 31.44 H new ATOM 0 HG LEU A 565 -1.724 -9.110 -2.099 1.00 4.31 H new ATOM 0 HD11 LEU A 565 -0.767 -9.736 0.083 1.00 62.11 H new ATOM 0 HD12 LEU A 565 0.496 -9.284 -1.087 1.00 62.11 H new ATOM 0 HD13 LEU A 565 0.016 -8.142 0.191 1.00 62.11 H new ATOM 0 HD21 LEU A 565 -3.004 -8.702 -0.033 1.00 2.12 H new ATOM 0 HD22 LEU A 565 -2.308 -7.068 0.070 1.00 2.12 H new ATOM 0 HD23 LEU A 565 -3.375 -7.496 -1.288 1.00 2.12 H new ATOM 396 N VAL A 566 -0.408 -4.535 -3.514 1.00 52.40 N ATOM 397 CA VAL A 566 -0.118 -3.106 -3.518 1.00 53.34 C ATOM 398 C VAL A 566 -1.161 -2.336 -4.321 1.00 40.11 C ATOM 399 O VAL A 566 -1.734 -1.361 -3.837 1.00 54.43 O ATOM 400 CB VAL A 566 1.278 -2.818 -4.102 1.00 31.21 C ATOM 401 CG1 VAL A 566 1.572 -1.326 -4.072 1.00 23.21 C ATOM 402 CG2 VAL A 566 2.343 -3.595 -3.343 1.00 34.52 C ATOM 0 H VAL A 566 0.380 -5.126 -3.779 1.00 52.40 H new ATOM 0 HA VAL A 566 -0.145 -2.775 -2.480 1.00 53.34 H new ATOM 0 HB VAL A 566 1.293 -3.146 -5.141 1.00 31.21 H new ATOM 0 HG11 VAL A 566 2.562 -1.142 -4.488 1.00 23.21 H new ATOM 0 HG12 VAL A 566 0.825 -0.796 -4.663 1.00 23.21 H new ATOM 0 HG13 VAL A 566 1.539 -0.969 -3.043 1.00 23.21 H new ATOM 0 HG21 VAL A 566 3.323 -3.380 -3.769 1.00 34.52 H new ATOM 0 HG22 VAL A 566 2.330 -3.300 -2.294 1.00 34.52 H new ATOM 0 HG23 VAL A 566 2.140 -4.663 -3.422 1.00 34.52 H new ATOM 412 N GLU A 567 -1.401 -2.782 -5.550 1.00 55.22 N ATOM 413 CA GLU A 567 -2.376 -2.134 -6.420 1.00 43.42 C ATOM 414 C GLU A 567 -3.715 -1.966 -5.708 1.00 3.23 C ATOM 415 O GLU A 567 -4.448 -1.010 -5.959 1.00 72.34 O ATOM 416 CB GLU A 567 -2.566 -2.945 -7.703 1.00 75.42 C ATOM 417 CG GLU A 567 -1.506 -2.675 -8.758 1.00 33.34 C ATOM 418 CD GLU A 567 -1.939 -3.110 -10.144 1.00 42.15 C ATOM 419 OE1 GLU A 567 -1.490 -4.184 -10.596 1.00 25.31 O ATOM 420 OE2 GLU A 567 -2.726 -2.376 -10.778 1.00 63.33 O ATOM 0 H GLU A 567 -0.934 -3.588 -5.965 1.00 55.22 H new ATOM 0 HA GLU A 567 -1.995 -1.146 -6.677 1.00 43.42 H new ATOM 0 HB2 GLU A 567 -2.558 -4.007 -7.456 1.00 75.42 H new ATOM 0 HB3 GLU A 567 -3.548 -2.722 -8.121 1.00 75.42 H new ATOM 0 HG2 GLU A 567 -1.275 -1.610 -8.771 1.00 33.34 H new ATOM 0 HG3 GLU A 567 -0.588 -3.197 -8.488 1.00 33.34 H new ATOM 428 N ALA A 568 -4.026 -2.902 -4.818 1.00 30.34 N ATOM 429 CA ALA A 568 -5.275 -2.858 -4.067 1.00 70.25 C ATOM 430 C ALA A 568 -5.152 -1.948 -2.850 1.00 32.41 C ATOM 431 O ALA A 568 -5.901 -0.982 -2.706 1.00 51.14 O ATOM 432 CB ALA A 568 -5.685 -4.260 -3.642 1.00 21.30 C ATOM 0 H ALA A 568 -3.430 -3.700 -4.599 1.00 30.34 H new ATOM 0 HA ALA A 568 -6.047 -2.448 -4.718 1.00 70.25 H new ATOM 0 HB1 ALA A 568 -6.619 -4.212 -3.082 1.00 21.30 H new ATOM 0 HB2 ALA A 568 -5.823 -4.882 -4.526 1.00 21.30 H new ATOM 0 HB3 ALA A 568 -4.907 -4.692 -3.013 1.00 21.30 H new ATOM 438 N VAL A 569 -4.203 -2.264 -1.974 1.00 74.21 N ATOM 439 CA VAL A 569 -3.982 -1.475 -0.768 1.00 54.24 C ATOM 440 C VAL A 569 -3.818 0.004 -1.102 1.00 71.31 C ATOM 441 O VAL A 569 -4.199 0.873 -0.319 1.00 3.14 O ATOM 442 CB VAL A 569 -2.737 -1.958 -0.001 1.00 72.15 C ATOM 443 CG1 VAL A 569 -2.599 -1.213 1.317 1.00 14.23 C ATOM 444 CG2 VAL A 569 -2.804 -3.460 0.230 1.00 34.11 C ATOM 0 H VAL A 569 -3.575 -3.061 -2.077 1.00 74.21 H new ATOM 0 HA VAL A 569 -4.861 -1.607 -0.138 1.00 54.24 H new ATOM 0 HB VAL A 569 -1.855 -1.745 -0.604 1.00 72.15 H new ATOM 0 HG11 VAL A 569 -1.714 -1.568 1.845 1.00 14.23 H new ATOM 0 HG12 VAL A 569 -2.502 -0.145 1.123 1.00 14.23 H new ATOM 0 HG13 VAL A 569 -3.483 -1.391 1.930 1.00 14.23 H new ATOM 0 HG21 VAL A 569 -1.916 -3.785 0.773 1.00 34.11 H new ATOM 0 HG22 VAL A 569 -3.694 -3.699 0.813 1.00 34.11 H new ATOM 0 HG23 VAL A 569 -2.850 -3.974 -0.730 1.00 34.11 H new ATOM 454 N MET A 570 -3.249 0.281 -2.271 1.00 10.34 N ATOM 455 CA MET A 570 -3.036 1.656 -2.709 1.00 22.30 C ATOM 456 C MET A 570 -4.349 2.432 -2.722 1.00 2.12 C ATOM 457 O MET A 570 -4.359 3.655 -2.579 1.00 20.21 O ATOM 458 CB MET A 570 -2.404 1.677 -4.102 1.00 4.00 C ATOM 459 CG MET A 570 -0.886 1.601 -4.082 1.00 4.24 C ATOM 460 SD MET A 570 -0.120 2.679 -5.307 1.00 43.32 S ATOM 461 CE MET A 570 1.552 2.780 -4.672 1.00 11.31 C ATOM 0 H MET A 570 -2.928 -0.427 -2.931 1.00 10.34 H new ATOM 0 HA MET A 570 -2.358 2.136 -2.003 1.00 22.30 H new ATOM 0 HB2 MET A 570 -2.794 0.840 -4.681 1.00 4.00 H new ATOM 0 HB3 MET A 570 -2.707 2.589 -4.616 1.00 4.00 H new ATOM 0 HG2 MET A 570 -0.526 1.872 -3.090 1.00 4.24 H new ATOM 0 HG3 MET A 570 -0.575 0.572 -4.264 1.00 4.24 H new ATOM 0 HE1 MET A 570 2.230 3.063 -5.477 1.00 11.31 H new ATOM 0 HE2 MET A 570 1.596 3.528 -3.881 1.00 11.31 H new ATOM 0 HE3 MET A 570 1.848 1.811 -4.271 1.00 11.31 H new ATOM 471 N ARG A 571 -5.454 1.714 -2.894 1.00 41.31 N ATOM 472 CA ARG A 571 -6.772 2.337 -2.927 1.00 61.31 C ATOM 473 C ARG A 571 -7.276 2.617 -1.514 1.00 74.44 C ATOM 474 O ARG A 571 -8.131 3.479 -1.309 1.00 61.23 O ATOM 475 CB ARG A 571 -7.765 1.438 -3.666 1.00 53.42 C ATOM 476 CG ARG A 571 -9.126 2.081 -3.878 1.00 74.22 C ATOM 477 CD ARG A 571 -10.109 1.675 -2.791 1.00 74.03 C ATOM 478 NE ARG A 571 -11.059 2.742 -2.485 1.00 65.05 N ATOM 479 CZ ARG A 571 -12.147 2.567 -1.745 1.00 11.25 C ATOM 480 NH1 ARG A 571 -12.422 1.374 -1.236 1.00 13.10 N ATOM 481 NH2 ARG A 571 -12.963 3.587 -1.510 1.00 43.35 N ATOM 0 H ARG A 571 -5.463 0.701 -3.013 1.00 41.31 H new ATOM 0 HA ARG A 571 -6.686 3.285 -3.458 1.00 61.31 H new ATOM 0 HB2 ARG A 571 -7.346 1.167 -4.635 1.00 53.42 H new ATOM 0 HB3 ARG A 571 -7.893 0.513 -3.104 1.00 53.42 H new ATOM 0 HG2 ARG A 571 -9.020 3.166 -3.887 1.00 74.22 H new ATOM 0 HG3 ARG A 571 -9.519 1.791 -4.852 1.00 74.22 H new ATOM 0 HD2 ARG A 571 -10.653 0.785 -3.108 1.00 74.03 H new ATOM 0 HD3 ARG A 571 -9.561 1.408 -1.888 1.00 74.03 H new ATOM 0 HE ARG A 571 -10.876 3.673 -2.861 1.00 65.05 H new ATOM 0 HH11 ARG A 571 -11.797 0.588 -1.413 1.00 13.10 H new ATOM 0 HH12 ARG A 571 -13.259 1.243 -0.668 1.00 13.10 H new ATOM 0 HH21 ARG A 571 -12.754 4.507 -1.898 1.00 43.35 H new ATOM 0 HH22 ARG A 571 -13.799 3.451 -0.941 1.00 43.35 H new ATOM 495 N ARG A 572 -6.742 1.882 -0.544 1.00 71.14 N ATOM 496 CA ARG A 572 -7.139 2.050 0.848 1.00 33.23 C ATOM 497 C ARG A 572 -6.560 3.337 1.428 1.00 65.24 C ATOM 498 O ARG A 572 -7.265 4.112 2.073 1.00 1.42 O ATOM 499 CB ARG A 572 -6.680 0.851 1.680 1.00 65.00 C ATOM 500 CG ARG A 572 -7.309 0.791 3.062 1.00 12.21 C ATOM 501 CD ARG A 572 -8.814 0.591 2.980 1.00 15.13 C ATOM 502 NE ARG A 572 -9.537 1.860 2.994 1.00 1.32 N ATOM 503 CZ ARG A 572 -10.843 1.965 2.773 1.00 5.22 C ATOM 504 NH1 ARG A 572 -11.565 0.882 2.523 1.00 30.01 N ATOM 505 NH2 ARG A 572 -11.428 3.156 2.803 1.00 71.53 N ATOM 0 H ARG A 572 -6.033 1.165 -0.697 1.00 71.14 H new ATOM 0 HA ARG A 572 -8.227 2.113 0.884 1.00 33.23 H new ATOM 0 HB2 ARG A 572 -6.918 -0.066 1.142 1.00 65.00 H new ATOM 0 HB3 ARG A 572 -5.596 0.886 1.785 1.00 65.00 H new ATOM 0 HG2 ARG A 572 -6.863 -0.025 3.631 1.00 12.21 H new ATOM 0 HG3 ARG A 572 -7.092 1.713 3.602 1.00 12.21 H new ATOM 0 HD2 ARG A 572 -9.058 0.045 2.069 1.00 15.13 H new ATOM 0 HD3 ARG A 572 -9.144 -0.023 3.818 1.00 15.13 H new ATOM 0 HE ARG A 572 -9.010 2.713 3.184 1.00 1.32 H new ATOM 0 HH11 ARG A 572 -11.118 -0.035 2.500 1.00 30.01 H new ATOM 0 HH12 ARG A 572 -12.567 0.965 2.354 1.00 30.01 H new ATOM 0 HH21 ARG A 572 -10.875 3.991 2.996 1.00 71.53 H new ATOM 0 HH22 ARG A 572 -12.431 3.236 2.633 1.00 71.53 H new ATOM 519 N PHE A 573 -5.270 3.557 1.193 1.00 72.01 N ATOM 520 CA PHE A 573 -4.595 4.749 1.692 1.00 22.05 C ATOM 521 C PHE A 573 -4.135 5.637 0.540 1.00 61.11 C ATOM 522 O PHE A 573 -2.946 5.737 0.236 1.00 0.23 O ATOM 523 CB PHE A 573 -3.396 4.357 2.559 1.00 70.45 C ATOM 524 CG PHE A 573 -3.778 3.889 3.934 1.00 4.41 C ATOM 525 CD1 PHE A 573 -4.584 2.776 4.103 1.00 72.40 C ATOM 526 CD2 PHE A 573 -3.330 4.565 5.058 1.00 31.53 C ATOM 527 CE1 PHE A 573 -4.937 2.343 5.367 1.00 21.24 C ATOM 528 CE2 PHE A 573 -3.679 4.136 6.325 1.00 11.21 C ATOM 529 CZ PHE A 573 -4.484 3.025 6.480 1.00 75.21 C ATOM 0 H PHE A 573 -4.672 2.925 0.660 1.00 72.01 H new ATOM 0 HA PHE A 573 -5.305 5.311 2.299 1.00 22.05 H new ATOM 0 HB2 PHE A 573 -2.838 3.567 2.057 1.00 70.45 H new ATOM 0 HB3 PHE A 573 -2.727 5.213 2.648 1.00 70.45 H new ATOM 0 HD1 PHE A 573 -4.941 2.240 3.236 1.00 72.40 H new ATOM 0 HD2 PHE A 573 -2.702 5.436 4.943 1.00 31.53 H new ATOM 0 HE1 PHE A 573 -5.566 1.473 5.485 1.00 21.24 H new ATOM 0 HE2 PHE A 573 -3.322 4.670 7.193 1.00 11.21 H new ATOM 0 HZ PHE A 573 -4.759 2.690 7.469 1.00 75.21 H new ATOM 539 N PRO A 574 -5.099 6.297 -0.119 1.00 30.11 N ATOM 540 CA PRO A 574 -4.818 7.188 -1.248 1.00 53.15 C ATOM 541 C PRO A 574 -4.104 8.464 -0.816 1.00 51.25 C ATOM 542 O PRO A 574 -3.659 9.250 -1.653 1.00 30.23 O ATOM 543 CB PRO A 574 -6.210 7.514 -1.798 1.00 24.34 C ATOM 544 CG PRO A 574 -7.126 7.335 -0.637 1.00 73.30 C ATOM 545 CD PRO A 574 -6.537 6.224 0.189 1.00 53.54 C ATOM 0 HA PRO A 574 -4.154 6.724 -1.978 1.00 53.15 H new ATOM 0 HB2 PRO A 574 -6.255 8.532 -2.185 1.00 24.34 H new ATOM 0 HB3 PRO A 574 -6.477 6.849 -2.619 1.00 24.34 H new ATOM 0 HG2 PRO A 574 -7.204 8.254 -0.056 1.00 73.30 H new ATOM 0 HG3 PRO A 574 -8.133 7.082 -0.970 1.00 73.30 H new ATOM 0 HD2 PRO A 574 -6.728 6.369 1.252 1.00 53.54 H new ATOM 0 HD3 PRO A 574 -6.957 5.255 -0.082 1.00 53.54 H new ATOM 553 N GLN A 575 -3.998 8.663 0.493 1.00 12.24 N ATOM 554 CA GLN A 575 -3.338 9.845 1.035 1.00 23.11 C ATOM 555 C GLN A 575 -2.031 9.469 1.726 1.00 0.40 C ATOM 556 O GLN A 575 -1.202 10.332 2.020 1.00 21.42 O ATOM 557 CB GLN A 575 -4.261 10.565 2.020 1.00 63.40 C ATOM 558 CG GLN A 575 -4.412 9.844 3.350 1.00 44.10 C ATOM 559 CD GLN A 575 -5.302 10.593 4.322 1.00 73.14 C ATOM 560 OE1 GLN A 575 -6.369 10.110 4.703 1.00 62.32 O ATOM 561 NE2 GLN A 575 -4.868 11.780 4.729 1.00 54.15 N ATOM 0 H GLN A 575 -4.360 8.021 1.198 1.00 12.24 H new ATOM 0 HA GLN A 575 -3.110 10.515 0.206 1.00 23.11 H new ATOM 0 HB2 GLN A 575 -3.874 11.568 2.202 1.00 63.40 H new ATOM 0 HB3 GLN A 575 -5.245 10.681 1.565 1.00 63.40 H new ATOM 0 HG2 GLN A 575 -4.826 8.851 3.176 1.00 44.10 H new ATOM 0 HG3 GLN A 575 -3.428 9.705 3.797 1.00 44.10 H new ATOM 0 HE21 GLN A 575 -3.978 12.142 4.388 1.00 54.15 H new ATOM 0 HE22 GLN A 575 -5.425 12.330 5.383 1.00 54.15 H new ATOM 570 N LEU A 576 -1.853 8.178 1.983 1.00 13.30 N ATOM 571 CA LEU A 576 -0.647 7.688 2.640 1.00 23.12 C ATOM 572 C LEU A 576 -0.043 6.519 1.868 1.00 4.41 C ATOM 573 O LEU A 576 -0.636 5.443 1.785 1.00 52.34 O ATOM 574 CB LEU A 576 -0.962 7.258 4.074 1.00 50.00 C ATOM 575 CG LEU A 576 -0.328 8.100 5.182 1.00 53.01 C ATOM 576 CD1 LEU A 576 -0.645 7.511 6.548 1.00 73.13 C ATOM 577 CD2 LEU A 576 1.176 8.202 4.979 1.00 4.55 C ATOM 0 H LEU A 576 -2.529 7.452 1.746 1.00 13.30 H new ATOM 0 HA LEU A 576 0.080 8.500 2.662 1.00 23.12 H new ATOM 0 HB2 LEU A 576 -2.044 7.273 4.207 1.00 50.00 H new ATOM 0 HB3 LEU A 576 -0.640 6.224 4.201 1.00 50.00 H new ATOM 0 HG LEU A 576 -0.750 9.104 5.136 1.00 53.01 H new ATOM 0 HD11 LEU A 576 -0.186 8.123 7.324 1.00 73.13 H new ATOM 0 HD12 LEU A 576 -1.725 7.491 6.694 1.00 73.13 H new ATOM 0 HD13 LEU A 576 -0.252 6.496 6.607 1.00 73.13 H new ATOM 0 HD21 LEU A 576 1.611 8.805 5.776 1.00 4.55 H new ATOM 0 HD22 LEU A 576 1.614 7.204 4.998 1.00 4.55 H new ATOM 0 HD23 LEU A 576 1.382 8.670 4.017 1.00 4.55 H new ATOM 589 N LEU A 577 1.141 6.737 1.307 1.00 45.23 N ATOM 590 CA LEU A 577 1.828 5.701 0.543 1.00 42.32 C ATOM 591 C LEU A 577 3.199 5.402 1.141 1.00 42.43 C ATOM 592 O LEU A 577 4.175 6.099 0.860 1.00 21.40 O ATOM 593 CB LEU A 577 1.979 6.132 -0.917 1.00 72.02 C ATOM 594 CG LEU A 577 0.743 5.954 -1.800 1.00 42.23 C ATOM 595 CD1 LEU A 577 0.289 4.503 -1.797 1.00 31.22 C ATOM 596 CD2 LEU A 577 -0.381 6.868 -1.335 1.00 31.03 C ATOM 0 H LEU A 577 1.645 7.621 1.367 1.00 45.23 H new ATOM 0 HA LEU A 577 1.227 4.793 0.587 1.00 42.32 H new ATOM 0 HB2 LEU A 577 2.267 7.183 -0.937 1.00 72.02 H new ATOM 0 HB3 LEU A 577 2.801 5.568 -1.358 1.00 72.02 H new ATOM 0 HG LEU A 577 1.008 6.228 -2.821 1.00 42.23 H new ATOM 0 HD11 LEU A 577 -0.591 4.396 -2.431 1.00 31.22 H new ATOM 0 HD12 LEU A 577 1.090 3.870 -2.179 1.00 31.22 H new ATOM 0 HD13 LEU A 577 0.042 4.201 -0.779 1.00 31.22 H new ATOM 0 HD21 LEU A 577 -1.252 6.728 -1.975 1.00 31.03 H new ATOM 0 HD22 LEU A 577 -0.644 6.626 -0.305 1.00 31.03 H new ATOM 0 HD23 LEU A 577 -0.053 7.906 -1.391 1.00 31.03 H new ATOM 608 N ASP A 578 3.266 4.362 1.964 1.00 13.11 N ATOM 609 CA ASP A 578 4.518 3.968 2.599 1.00 10.53 C ATOM 610 C ASP A 578 4.787 2.481 2.395 1.00 71.22 C ATOM 611 O ASP A 578 3.873 1.682 2.188 1.00 13.34 O ATOM 612 CB ASP A 578 4.480 4.292 4.094 1.00 63.13 C ATOM 613 CG ASP A 578 5.497 5.346 4.484 1.00 44.44 C ATOM 614 OD1 ASP A 578 5.552 6.397 3.810 1.00 71.44 O ATOM 615 OD2 ASP A 578 6.238 5.122 5.463 1.00 23.02 O ATOM 0 H ASP A 578 2.467 3.776 2.207 1.00 13.11 H new ATOM 0 HA ASP A 578 5.326 4.532 2.133 1.00 10.53 H new ATOM 0 HB2 ASP A 578 3.482 4.638 4.363 1.00 63.13 H new ATOM 0 HB3 ASP A 578 4.667 3.382 4.665 1.00 63.13 H new ATOM 621 N PRO A 579 6.071 2.098 2.452 1.00 21.10 N ATOM 622 CA PRO A 579 6.490 0.704 2.275 1.00 3.41 C ATOM 623 C PRO A 579 6.073 -0.180 3.445 1.00 14.42 C ATOM 624 O PRO A 579 5.562 -1.282 3.250 1.00 70.13 O ATOM 625 CB PRO A 579 8.016 0.800 2.195 1.00 11.43 C ATOM 626 CG PRO A 579 8.356 2.049 2.934 1.00 61.25 C ATOM 627 CD PRO A 579 7.213 2.996 2.694 1.00 33.25 C ATOM 0 HA PRO A 579 6.031 0.249 1.397 1.00 3.41 H new ATOM 0 HB2 PRO A 579 8.492 -0.070 2.648 1.00 11.43 H new ATOM 0 HB3 PRO A 579 8.356 0.847 1.160 1.00 11.43 H new ATOM 0 HG2 PRO A 579 8.482 1.851 3.998 1.00 61.25 H new ATOM 0 HG3 PRO A 579 9.295 2.471 2.575 1.00 61.25 H new ATOM 0 HD2 PRO A 579 7.040 3.643 3.554 1.00 33.25 H new ATOM 0 HD3 PRO A 579 7.402 3.645 1.839 1.00 33.25 H new ATOM 635 N GLN A 580 6.293 0.312 4.660 1.00 32.23 N ATOM 636 CA GLN A 580 5.939 -0.435 5.862 1.00 72.15 C ATOM 637 C GLN A 580 4.450 -0.303 6.166 1.00 3.40 C ATOM 638 O GLN A 580 3.777 -1.290 6.459 1.00 65.51 O ATOM 639 CB GLN A 580 6.761 0.056 7.054 1.00 2.50 C ATOM 640 CG GLN A 580 8.172 -0.509 7.095 1.00 75.30 C ATOM 641 CD GLN A 580 9.227 0.567 7.256 1.00 64.42 C ATOM 642 OE1 GLN A 580 9.730 1.075 6.137 1.00 54.05 O flip ATOM 643 NE2 GLN A 580 9.588 0.937 8.374 1.00 63.22 N flip ATOM 0 H GLN A 580 6.714 1.224 4.838 1.00 32.23 H new ATOM 0 HA GLN A 580 6.163 -1.487 5.685 1.00 72.15 H new ATOM 0 HB2 GLN A 580 6.815 1.144 7.024 1.00 2.50 H new ATOM 0 HB3 GLN A 580 6.245 -0.212 7.976 1.00 2.50 H new ATOM 0 HG2 GLN A 580 8.252 -1.217 7.920 1.00 75.30 H new ATOM 0 HG3 GLN A 580 8.363 -1.066 6.178 1.00 75.30 H new ATOM 0 HE21 GLN A 580 9.175 0.519 9.208 1.00 63.22 H new ATOM 0 HE22 GLN A 580 10.300 1.661 8.466 1.00 63.22 H new ATOM 652 N GLN A 581 3.944 0.924 6.095 1.00 13.10 N ATOM 653 CA GLN A 581 2.535 1.185 6.364 1.00 34.14 C ATOM 654 C GLN A 581 1.643 0.251 5.552 1.00 2.14 C ATOM 655 O GLN A 581 0.780 -0.434 6.102 1.00 20.33 O ATOM 656 CB GLN A 581 2.193 2.641 6.044 1.00 4.33 C ATOM 657 CG GLN A 581 2.797 3.637 7.022 1.00 34.43 C ATOM 658 CD GLN A 581 2.548 5.076 6.618 1.00 40.24 C ATOM 659 OE1 GLN A 581 1.434 5.445 6.245 1.00 71.12 O ATOM 660 NE2 GLN A 581 3.587 5.899 6.689 1.00 5.42 N ATOM 0 H GLN A 581 4.488 1.752 5.854 1.00 13.10 H new ATOM 0 HA GLN A 581 2.354 1.001 7.423 1.00 34.14 H new ATOM 0 HB2 GLN A 581 2.542 2.875 5.038 1.00 4.33 H new ATOM 0 HB3 GLN A 581 1.109 2.759 6.041 1.00 4.33 H new ATOM 0 HG2 GLN A 581 2.380 3.465 8.014 1.00 34.43 H new ATOM 0 HG3 GLN A 581 3.871 3.464 7.094 1.00 34.43 H new ATOM 0 HE21 GLN A 581 4.493 5.551 7.004 1.00 5.42 H new ATOM 0 HE22 GLN A 581 3.480 6.879 6.429 1.00 5.42 H new ATOM 669 N LEU A 582 1.857 0.229 4.241 1.00 10.15 N ATOM 670 CA LEU A 582 1.072 -0.621 3.353 1.00 44.25 C ATOM 671 C LEU A 582 1.074 -2.066 3.840 1.00 71.34 C ATOM 672 O LEU A 582 0.118 -2.808 3.615 1.00 30.15 O ATOM 673 CB LEU A 582 1.625 -0.550 1.928 1.00 62.11 C ATOM 674 CG LEU A 582 1.313 0.728 1.149 1.00 13.34 C ATOM 675 CD1 LEU A 582 2.232 0.858 -0.055 1.00 70.11 C ATOM 676 CD2 LEU A 582 -0.145 0.745 0.714 1.00 34.31 C ATOM 0 H LEU A 582 2.567 0.790 3.770 1.00 10.15 H new ATOM 0 HA LEU A 582 0.044 -0.258 3.356 1.00 44.25 H new ATOM 0 HB2 LEU A 582 2.708 -0.668 1.974 1.00 62.11 H new ATOM 0 HB3 LEU A 582 1.235 -1.398 1.366 1.00 62.11 H new ATOM 0 HG LEU A 582 1.486 1.581 1.805 1.00 13.34 H new ATOM 0 HD11 LEU A 582 1.995 1.774 -0.597 1.00 70.11 H new ATOM 0 HD12 LEU A 582 3.268 0.893 0.281 1.00 70.11 H new ATOM 0 HD13 LEU A 582 2.093 0.000 -0.713 1.00 70.11 H new ATOM 0 HD21 LEU A 582 -0.349 1.662 0.161 1.00 34.31 H new ATOM 0 HD22 LEU A 582 -0.344 -0.116 0.076 1.00 34.31 H new ATOM 0 HD23 LEU A 582 -0.788 0.701 1.593 1.00 34.31 H new ATOM 688 N ALA A 583 2.153 -2.459 4.509 1.00 40.33 N ATOM 689 CA ALA A 583 2.277 -3.814 5.031 1.00 10.34 C ATOM 690 C ALA A 583 1.236 -4.082 6.113 1.00 23.13 C ATOM 691 O ALA A 583 0.677 -5.175 6.192 1.00 73.32 O ATOM 692 CB ALA A 583 3.679 -4.043 5.576 1.00 11.14 C ATOM 0 H ALA A 583 2.954 -1.858 4.702 1.00 40.33 H new ATOM 0 HA ALA A 583 2.099 -4.511 4.212 1.00 10.34 H new ATOM 0 HB1 ALA A 583 3.758 -5.059 5.963 1.00 11.14 H new ATOM 0 HB2 ALA A 583 4.407 -3.901 4.778 1.00 11.14 H new ATOM 0 HB3 ALA A 583 3.878 -3.333 6.379 1.00 11.14 H new ATOM 698 N ALA A 584 0.982 -3.078 6.946 1.00 45.22 N ATOM 699 CA ALA A 584 0.008 -3.206 8.022 1.00 0.43 C ATOM 700 C ALA A 584 -1.375 -3.542 7.474 1.00 4.11 C ATOM 701 O ALA A 584 -2.034 -4.464 7.952 1.00 22.43 O ATOM 702 CB ALA A 584 -0.044 -1.925 8.842 1.00 52.32 C ATOM 0 H ALA A 584 1.438 -2.167 6.896 1.00 45.22 H new ATOM 0 HA ALA A 584 0.323 -4.026 8.668 1.00 0.43 H new ATOM 0 HB1 ALA A 584 -0.776 -2.035 9.642 1.00 52.32 H new ATOM 0 HB2 ALA A 584 0.938 -1.728 9.273 1.00 52.32 H new ATOM 0 HB3 ALA A 584 -0.331 -1.093 8.199 1.00 52.32 H new ATOM 708 N GLU A 585 -1.807 -2.787 6.469 1.00 34.10 N ATOM 709 CA GLU A 585 -3.113 -3.006 5.858 1.00 52.42 C ATOM 710 C GLU A 585 -3.193 -4.392 5.226 1.00 30.41 C ATOM 711 O GLU A 585 -4.190 -5.098 5.378 1.00 75.34 O ATOM 712 CB GLU A 585 -3.392 -1.935 4.801 1.00 42.22 C ATOM 713 CG GLU A 585 -4.232 -0.778 5.314 1.00 53.54 C ATOM 714 CD GLU A 585 -5.590 -1.222 5.820 1.00 35.52 C ATOM 715 OE1 GLU A 585 -5.898 -0.959 7.002 1.00 42.23 O ATOM 716 OE2 GLU A 585 -6.346 -1.834 5.036 1.00 24.12 O ATOM 0 H GLU A 585 -1.273 -2.020 6.061 1.00 34.10 H new ATOM 0 HA GLU A 585 -3.868 -2.939 6.642 1.00 52.42 H new ATOM 0 HB2 GLU A 585 -2.443 -1.547 4.429 1.00 42.22 H new ATOM 0 HB3 GLU A 585 -3.902 -2.396 3.955 1.00 42.22 H new ATOM 0 HG2 GLU A 585 -3.696 -0.273 6.118 1.00 53.54 H new ATOM 0 HG3 GLU A 585 -4.367 -0.049 4.515 1.00 53.54 H new ATOM 724 N ILE A 586 -2.136 -4.775 4.517 1.00 11.15 N ATOM 725 CA ILE A 586 -2.086 -6.077 3.863 1.00 11.53 C ATOM 726 C ILE A 586 -2.169 -7.208 4.883 1.00 54.44 C ATOM 727 O ILE A 586 -2.810 -8.231 4.640 1.00 71.24 O ATOM 728 CB ILE A 586 -0.798 -6.241 3.035 1.00 73.02 C ATOM 729 CG1 ILE A 586 -0.722 -5.163 1.952 1.00 64.25 C ATOM 730 CG2 ILE A 586 -0.742 -7.629 2.414 1.00 43.22 C ATOM 731 CD1 ILE A 586 0.688 -4.874 1.485 1.00 21.33 C ATOM 0 H ILE A 586 -1.303 -4.202 4.381 1.00 11.15 H new ATOM 0 HA ILE A 586 -2.946 -6.129 3.196 1.00 11.53 H new ATOM 0 HB ILE A 586 0.060 -6.125 3.697 1.00 73.02 H new ATOM 0 HG12 ILE A 586 -1.322 -5.475 1.097 1.00 64.25 H new ATOM 0 HG13 ILE A 586 -1.165 -4.243 2.334 1.00 64.25 H new ATOM 0 HG21 ILE A 586 0.174 -7.730 1.832 1.00 43.22 H new ATOM 0 HG22 ILE A 586 -0.756 -8.381 3.203 1.00 43.22 H new ATOM 0 HG23 ILE A 586 -1.604 -7.771 1.762 1.00 43.22 H new ATOM 0 HD11 ILE A 586 0.666 -4.100 0.717 1.00 21.33 H new ATOM 0 HD12 ILE A 586 1.288 -4.531 2.328 1.00 21.33 H new ATOM 0 HD13 ILE A 586 1.128 -5.782 1.072 1.00 21.33 H new ATOM 743 N LEU A 587 -1.519 -7.016 6.025 1.00 14.12 N ATOM 744 CA LEU A 587 -1.521 -8.019 7.084 1.00 31.40 C ATOM 745 C LEU A 587 -2.947 -8.397 7.474 1.00 65.32 C ATOM 746 O LEU A 587 -3.250 -9.570 7.694 1.00 13.31 O ATOM 747 CB LEU A 587 -0.767 -7.499 8.308 1.00 5.55 C ATOM 748 CG LEU A 587 0.738 -7.768 8.334 1.00 24.44 C ATOM 749 CD1 LEU A 587 1.429 -6.845 9.326 1.00 43.14 C ATOM 750 CD2 LEU A 587 1.013 -9.225 8.679 1.00 41.12 C ATOM 0 H LEU A 587 -0.984 -6.175 6.242 1.00 14.12 H new ATOM 0 HA LEU A 587 -1.019 -8.910 6.707 1.00 31.40 H new ATOM 0 HB2 LEU A 587 -0.925 -6.423 8.377 1.00 5.55 H new ATOM 0 HB3 LEU A 587 -1.211 -7.943 9.199 1.00 5.55 H new ATOM 0 HG LEU A 587 1.140 -7.567 7.341 1.00 24.44 H new ATOM 0 HD11 LEU A 587 2.499 -7.051 9.330 1.00 43.14 H new ATOM 0 HD12 LEU A 587 1.261 -5.808 9.036 1.00 43.14 H new ATOM 0 HD13 LEU A 587 1.023 -7.013 10.323 1.00 43.14 H new ATOM 0 HD21 LEU A 587 2.089 -9.399 8.693 1.00 41.12 H new ATOM 0 HD22 LEU A 587 0.596 -9.452 9.660 1.00 41.12 H new ATOM 0 HD23 LEU A 587 0.551 -9.869 7.931 1.00 41.12 H new