USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 338 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 548 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 554 TYR OH : rot 180:sc= 0 USER MOD Single : A 555 THR OG1 : rot 89:sc= 1.25 USER MOD Single : A 556 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 558 CYS SG : rot 56:sc= 0.429 USER MOD Single : A 564 HIS : no HD1:sc= -1.61 K(o=-1.6,f=-2.6!) USER MOD Single : A 570 MET CE :methyl -118:sc= -2.9 (180deg=-4.69!) USER MOD Single : A 575 GLN : amide:sc= -0.104 X(o=-0.1,f=0) USER MOD Single : A 580 GLN : amide:sc= -0.288 X(o=-0.29,f=0) USER MOD Single : A 581 GLN : amide:sc= -1.78 K(o=-1.8,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 548 5.759 11.913 -5.698 1.00 23.30 N ATOM 107 CA LYS A 548 7.138 11.506 -5.455 1.00 40.53 C ATOM 108 C LYS A 548 7.199 10.340 -4.475 1.00 75.23 C ATOM 109 O LYS A 548 8.012 9.429 -4.630 1.00 75.13 O ATOM 110 CB LYS A 548 7.950 12.684 -4.912 1.00 11.42 C ATOM 111 CG LYS A 548 9.387 12.710 -5.401 1.00 43.23 C ATOM 112 CD LYS A 548 9.482 13.226 -6.827 1.00 11.30 C ATOM 113 CE LYS A 548 9.444 14.746 -6.874 1.00 53.31 C ATOM 114 NZ LYS A 548 10.766 15.344 -6.543 1.00 2.52 N ATOM 0 HA LYS A 548 7.566 11.182 -6.404 1.00 40.53 H new ATOM 0 HB2 LYS A 548 7.461 13.615 -5.199 1.00 11.42 H new ATOM 0 HB3 LYS A 548 7.947 12.645 -3.823 1.00 11.42 H new ATOM 0 HG2 LYS A 548 9.984 13.342 -4.744 1.00 43.23 H new ATOM 0 HG3 LYS A 548 9.809 11.706 -5.348 1.00 43.23 H new ATOM 0 HD2 LYS A 548 10.406 12.870 -7.283 1.00 11.30 H new ATOM 0 HD3 LYS A 548 8.659 12.822 -7.417 1.00 11.30 H new ATOM 0 HE2 LYS A 548 9.137 15.071 -7.868 1.00 53.31 H new ATOM 0 HE3 LYS A 548 8.694 15.112 -6.173 1.00 53.31 H new ATOM 0 HZ1 LYS A 548 10.699 16.381 -6.586 1.00 2.52 H new ATOM 0 HZ2 LYS A 548 11.048 15.055 -5.585 1.00 2.52 H new ATOM 0 HZ3 LYS A 548 11.477 15.015 -7.227 1.00 2.52 H new ATOM 128 N GLU A 549 6.331 10.372 -3.469 1.00 10.54 N ATOM 129 CA GLU A 549 6.286 9.316 -2.464 1.00 55.14 C ATOM 130 C GLU A 549 5.943 7.973 -3.103 1.00 44.23 C ATOM 131 O GLU A 549 6.721 7.021 -3.025 1.00 14.21 O ATOM 132 CB GLU A 549 5.260 9.654 -1.381 1.00 53.20 C ATOM 133 CG GLU A 549 5.876 10.220 -0.114 1.00 2.01 C ATOM 134 CD GLU A 549 4.901 11.063 0.685 1.00 75.42 C ATOM 135 OE1 GLU A 549 4.889 12.297 0.495 1.00 23.05 O ATOM 136 OE2 GLU A 549 4.148 10.488 1.499 1.00 74.23 O ATOM 0 H GLU A 549 5.649 11.118 -3.328 1.00 10.54 H new ATOM 0 HA GLU A 549 7.273 9.242 -2.008 1.00 55.14 H new ATOM 0 HB2 GLU A 549 4.546 10.374 -1.781 1.00 53.20 H new ATOM 0 HB3 GLU A 549 4.698 8.754 -1.131 1.00 53.20 H new ATOM 0 HG2 GLU A 549 6.235 9.400 0.508 1.00 2.01 H new ATOM 0 HG3 GLU A 549 6.744 10.826 -0.376 1.00 2.01 H new ATOM 144 N ARG A 550 4.775 7.905 -3.733 1.00 64.15 N ATOM 145 CA ARG A 550 4.329 6.679 -4.384 1.00 32.21 C ATOM 146 C ARG A 550 5.389 6.160 -5.352 1.00 34.32 C ATOM 147 O ARG A 550 5.517 4.953 -5.559 1.00 10.52 O ATOM 148 CB ARG A 550 3.016 6.921 -5.130 1.00 51.02 C ATOM 149 CG ARG A 550 2.127 5.691 -5.215 1.00 11.14 C ATOM 150 CD ARG A 550 0.755 6.032 -5.775 1.00 11.44 C ATOM 151 NE ARG A 550 0.843 6.877 -6.962 1.00 53.34 N ATOM 152 CZ ARG A 550 1.211 6.428 -8.157 1.00 55.22 C ATOM 153 NH1 ARG A 550 1.522 5.150 -8.323 1.00 13.40 N ATOM 154 NH2 ARG A 550 1.266 7.259 -9.190 1.00 41.13 N ATOM 0 H ARG A 550 4.121 8.684 -3.806 1.00 64.15 H new ATOM 0 HA ARG A 550 4.167 5.926 -3.613 1.00 32.21 H new ATOM 0 HB2 ARG A 550 2.468 7.721 -4.633 1.00 51.02 H new ATOM 0 HB3 ARG A 550 3.240 7.267 -6.139 1.00 51.02 H new ATOM 0 HG2 ARG A 550 2.602 4.940 -5.846 1.00 11.14 H new ATOM 0 HG3 ARG A 550 2.017 5.251 -4.224 1.00 11.14 H new ATOM 0 HD2 ARG A 550 0.226 5.112 -6.023 1.00 11.44 H new ATOM 0 HD3 ARG A 550 0.168 6.541 -5.011 1.00 11.44 H new ATOM 0 HE ARG A 550 0.609 7.866 -6.869 1.00 53.34 H new ATOM 0 HH11 ARG A 550 1.479 4.508 -7.532 1.00 13.40 H new ATOM 0 HH12 ARG A 550 1.804 4.809 -9.242 1.00 13.40 H new ATOM 0 HH21 ARG A 550 1.026 8.243 -9.067 1.00 41.13 H new ATOM 0 HH22 ARG A 550 1.549 6.914 -10.107 1.00 41.13 H new ATOM 168 N ALA A 551 6.143 7.080 -5.943 1.00 2.31 N ATOM 169 CA ALA A 551 7.192 6.716 -6.888 1.00 72.43 C ATOM 170 C ALA A 551 8.221 5.798 -6.238 1.00 44.12 C ATOM 171 O ALA A 551 8.462 4.687 -6.709 1.00 75.31 O ATOM 172 CB ALA A 551 7.866 7.966 -7.435 1.00 63.45 C ATOM 0 H ALA A 551 6.047 8.083 -5.784 1.00 2.31 H new ATOM 0 HA ALA A 551 6.732 6.174 -7.714 1.00 72.43 H new ATOM 0 HB1 ALA A 551 8.647 7.680 -8.139 1.00 63.45 H new ATOM 0 HB2 ALA A 551 7.127 8.584 -7.944 1.00 63.45 H new ATOM 0 HB3 ALA A 551 8.307 8.530 -6.614 1.00 63.45 H new ATOM 178 N GLY A 552 8.829 6.270 -5.154 1.00 15.13 N ATOM 179 CA GLY A 552 9.826 5.478 -4.458 1.00 33.13 C ATOM 180 C GLY A 552 9.211 4.363 -3.636 1.00 2.13 C ATOM 181 O GLY A 552 9.679 3.225 -3.672 1.00 2.23 O ATOM 0 H GLY A 552 8.649 7.187 -4.745 1.00 15.13 H new ATOM 0 HA2 GLY A 552 10.518 5.051 -5.184 1.00 33.13 H new ATOM 0 HA3 GLY A 552 10.410 6.127 -3.805 1.00 33.13 H new ATOM 185 N VAL A 553 8.159 4.689 -2.892 1.00 34.00 N ATOM 186 CA VAL A 553 7.479 3.706 -2.056 1.00 61.52 C ATOM 187 C VAL A 553 7.107 2.465 -2.861 1.00 0.45 C ATOM 188 O VAL A 553 7.498 1.349 -2.516 1.00 15.30 O ATOM 189 CB VAL A 553 6.205 4.294 -1.422 1.00 2.12 C ATOM 190 CG1 VAL A 553 5.475 3.234 -0.610 1.00 70.02 C ATOM 191 CG2 VAL A 553 6.548 5.497 -0.556 1.00 40.44 C ATOM 0 H VAL A 553 7.759 5.626 -2.851 1.00 34.00 H new ATOM 0 HA VAL A 553 8.174 3.428 -1.264 1.00 61.52 H new ATOM 0 HB VAL A 553 5.542 4.627 -2.221 1.00 2.12 H new ATOM 0 HG11 VAL A 553 4.577 3.667 -0.169 1.00 70.02 H new ATOM 0 HG12 VAL A 553 5.196 2.405 -1.261 1.00 70.02 H new ATOM 0 HG13 VAL A 553 6.128 2.869 0.183 1.00 70.02 H new ATOM 0 HG21 VAL A 553 5.636 5.900 -0.116 1.00 40.44 H new ATOM 0 HG22 VAL A 553 7.230 5.191 0.238 1.00 40.44 H new ATOM 0 HG23 VAL A 553 7.024 6.262 -1.169 1.00 40.44 H new ATOM 201 N TYR A 554 6.350 2.667 -3.934 1.00 24.15 N ATOM 202 CA TYR A 554 5.924 1.564 -4.786 1.00 63.25 C ATOM 203 C TYR A 554 7.119 0.730 -5.236 1.00 62.31 C ATOM 204 O TYR A 554 7.069 -0.501 -5.234 1.00 60.23 O ATOM 205 CB TYR A 554 5.171 2.097 -6.007 1.00 20.01 C ATOM 206 CG TYR A 554 4.732 1.015 -6.968 1.00 1.14 C ATOM 207 CD1 TYR A 554 3.575 0.282 -6.737 1.00 20.13 C ATOM 208 CD2 TYR A 554 5.475 0.727 -8.106 1.00 33.24 C ATOM 209 CE1 TYR A 554 3.170 -0.708 -7.612 1.00 40.10 C ATOM 210 CE2 TYR A 554 5.076 -0.260 -8.987 1.00 42.13 C ATOM 211 CZ TYR A 554 3.924 -0.974 -8.735 1.00 61.43 C ATOM 212 OH TYR A 554 3.524 -1.958 -9.609 1.00 61.53 O ATOM 0 H TYR A 554 6.019 3.584 -4.234 1.00 24.15 H new ATOM 0 HA TYR A 554 5.257 0.926 -4.205 1.00 63.25 H new ATOM 0 HB2 TYR A 554 4.294 2.649 -5.670 1.00 20.01 H new ATOM 0 HB3 TYR A 554 5.809 2.804 -6.537 1.00 20.01 H new ATOM 0 HD1 TYR A 554 2.982 0.489 -5.859 1.00 20.13 H new ATOM 0 HD2 TYR A 554 6.379 1.283 -8.305 1.00 33.24 H new ATOM 0 HE1 TYR A 554 2.268 -1.270 -7.417 1.00 40.10 H new ATOM 0 HE2 TYR A 554 5.664 -0.471 -9.868 1.00 42.13 H new ATOM 0 HH TYR A 554 4.164 -2.019 -10.349 1.00 61.53 H new ATOM 222 N THR A 555 8.195 1.409 -5.622 1.00 75.34 N ATOM 223 CA THR A 555 9.404 0.732 -6.076 1.00 50.04 C ATOM 224 C THR A 555 9.864 -0.311 -5.064 1.00 14.24 C ATOM 225 O THR A 555 10.261 -1.416 -5.432 1.00 24.02 O ATOM 226 CB THR A 555 10.549 1.732 -6.322 1.00 11.53 C ATOM 227 OG1 THR A 555 10.121 2.755 -7.228 1.00 75.43 O ATOM 228 CG2 THR A 555 11.772 1.026 -6.887 1.00 12.41 C ATOM 0 H THR A 555 8.254 2.427 -5.629 1.00 75.34 H new ATOM 0 HA THR A 555 9.155 0.238 -7.015 1.00 50.04 H new ATOM 0 HB THR A 555 10.818 2.183 -5.367 1.00 11.53 H new ATOM 0 HG1 THR A 555 9.722 3.493 -6.723 1.00 75.43 H new ATOM 0 HG21 THR A 555 12.567 1.753 -7.053 1.00 12.41 H new ATOM 0 HG22 THR A 555 12.113 0.269 -6.181 1.00 12.41 H new ATOM 0 HG23 THR A 555 11.513 0.550 -7.833 1.00 12.41 H new ATOM 236 N LYS A 556 9.805 0.047 -3.785 1.00 60.15 N ATOM 237 CA LYS A 556 10.213 -0.858 -2.717 1.00 52.34 C ATOM 238 C LYS A 556 9.137 -1.906 -2.452 1.00 62.31 C ATOM 239 O LYS A 556 9.440 -3.040 -2.074 1.00 51.43 O ATOM 240 CB LYS A 556 10.501 -0.071 -1.436 1.00 35.21 C ATOM 241 CG LYS A 556 11.972 0.243 -1.233 1.00 64.41 C ATOM 242 CD LYS A 556 12.330 1.616 -1.778 1.00 32.12 C ATOM 243 CE LYS A 556 13.624 2.137 -1.171 1.00 34.35 C ATOM 244 NZ LYS A 556 13.412 2.683 0.199 1.00 42.43 N ATOM 0 H LYS A 556 9.478 0.958 -3.463 1.00 60.15 H new ATOM 0 HA LYS A 556 11.122 -1.369 -3.034 1.00 52.34 H new ATOM 0 HB2 LYS A 556 9.939 0.862 -1.459 1.00 35.21 H new ATOM 0 HB3 LYS A 556 10.138 -0.641 -0.580 1.00 35.21 H new ATOM 0 HG2 LYS A 556 12.211 0.199 -0.170 1.00 64.41 H new ATOM 0 HG3 LYS A 556 12.578 -0.515 -1.728 1.00 64.41 H new ATOM 0 HD2 LYS A 556 12.431 1.563 -2.862 1.00 32.12 H new ATOM 0 HD3 LYS A 556 11.521 2.315 -1.567 1.00 32.12 H new ATOM 0 HE2 LYS A 556 14.357 1.331 -1.132 1.00 34.35 H new ATOM 0 HE3 LYS A 556 14.039 2.915 -1.812 1.00 34.35 H new ATOM 0 HZ1 LYS A 556 14.316 3.028 0.579 1.00 42.43 H new ATOM 0 HZ2 LYS A 556 12.731 3.468 0.158 1.00 42.43 H new ATOM 0 HZ3 LYS A 556 13.040 1.934 0.817 1.00 42.43 H new ATOM 258 N LEU A 557 7.881 -1.524 -2.653 1.00 41.42 N ATOM 259 CA LEU A 557 6.761 -2.431 -2.437 1.00 35.31 C ATOM 260 C LEU A 557 6.917 -3.698 -3.272 1.00 24.32 C ATOM 261 O LEU A 557 6.472 -4.775 -2.873 1.00 74.33 O ATOM 262 CB LEU A 557 5.442 -1.737 -2.786 1.00 21.42 C ATOM 263 CG LEU A 557 4.667 -1.142 -1.610 1.00 12.21 C ATOM 264 CD1 LEU A 557 4.356 -2.214 -0.577 1.00 24.14 C ATOM 265 CD2 LEU A 557 5.449 0.000 -0.978 1.00 61.52 C ATOM 0 H LEU A 557 7.613 -0.591 -2.966 1.00 41.42 H new ATOM 0 HA LEU A 557 6.751 -2.711 -1.384 1.00 35.31 H new ATOM 0 HB2 LEU A 557 5.651 -0.939 -3.499 1.00 21.42 H new ATOM 0 HB3 LEU A 557 4.799 -2.456 -3.293 1.00 21.42 H new ATOM 0 HG LEU A 557 3.724 -0.745 -1.986 1.00 12.21 H new ATOM 0 HD11 LEU A 557 3.804 -1.771 0.252 1.00 24.14 H new ATOM 0 HD12 LEU A 557 3.754 -2.998 -1.036 1.00 24.14 H new ATOM 0 HD13 LEU A 557 5.287 -2.642 -0.206 1.00 24.14 H new ATOM 0 HD21 LEU A 557 4.882 0.411 -0.143 1.00 61.52 H new ATOM 0 HD22 LEU A 557 6.408 -0.372 -0.617 1.00 61.52 H new ATOM 0 HD23 LEU A 557 5.618 0.780 -1.720 1.00 61.52 H new ATOM 277 N CYS A 558 7.556 -3.563 -4.429 1.00 20.44 N ATOM 278 CA CYS A 558 7.773 -4.698 -5.319 1.00 42.41 C ATOM 279 C CYS A 558 8.702 -5.723 -4.677 1.00 22.31 C ATOM 280 O CYS A 558 8.795 -6.863 -5.131 1.00 42.40 O ATOM 281 CB CYS A 558 8.360 -4.224 -6.649 1.00 3.30 C ATOM 282 SG CYS A 558 7.380 -2.948 -7.475 1.00 70.24 S ATOM 0 H CYS A 558 7.933 -2.679 -4.772 1.00 20.44 H new ATOM 0 HA CYS A 558 6.809 -5.173 -5.503 1.00 42.41 H new ATOM 0 HB2 CYS A 558 9.365 -3.839 -6.474 1.00 3.30 H new ATOM 0 HB3 CYS A 558 8.459 -5.080 -7.316 1.00 3.30 H new ATOM 0 HG CYS A 558 7.223 -1.936 -6.675 1.00 70.24 H new ATOM 288 N GLY A 559 9.389 -5.309 -3.616 1.00 42.53 N ATOM 289 CA GLY A 559 10.303 -6.203 -2.929 1.00 41.33 C ATOM 290 C GLY A 559 9.804 -6.598 -1.554 1.00 72.01 C ATOM 291 O GLY A 559 10.453 -7.368 -0.847 1.00 3.33 O ATOM 0 H GLY A 559 9.329 -4.371 -3.220 1.00 42.53 H new ATOM 0 HA2 GLY A 559 10.449 -7.100 -3.530 1.00 41.33 H new ATOM 0 HA3 GLY A 559 11.276 -5.720 -2.834 1.00 41.33 H new ATOM 295 N VAL A 560 8.645 -6.069 -1.172 1.00 62.23 N ATOM 296 CA VAL A 560 8.059 -6.371 0.128 1.00 14.54 C ATOM 297 C VAL A 560 6.719 -7.082 -0.025 1.00 44.22 C ATOM 298 O VAL A 560 6.288 -7.816 0.865 1.00 45.15 O ATOM 299 CB VAL A 560 7.857 -5.092 0.963 1.00 74.23 C ATOM 300 CG1 VAL A 560 7.453 -5.442 2.387 1.00 75.45 C ATOM 301 CG2 VAL A 560 9.119 -4.243 0.952 1.00 65.34 C ATOM 0 H VAL A 560 8.094 -5.430 -1.745 1.00 62.23 H new ATOM 0 HA VAL A 560 8.758 -7.028 0.646 1.00 14.54 H new ATOM 0 HB VAL A 560 7.052 -4.510 0.515 1.00 74.23 H new ATOM 0 HG11 VAL A 560 7.315 -4.526 2.962 1.00 75.45 H new ATOM 0 HG12 VAL A 560 6.520 -6.005 2.372 1.00 75.45 H new ATOM 0 HG13 VAL A 560 8.234 -6.046 2.849 1.00 75.45 H new ATOM 0 HG21 VAL A 560 8.958 -3.344 1.547 1.00 65.34 H new ATOM 0 HG22 VAL A 560 9.946 -4.814 1.375 1.00 65.34 H new ATOM 0 HG23 VAL A 560 9.359 -3.962 -0.073 1.00 65.34 H new ATOM 311 N PHE A 561 6.064 -6.860 -1.160 1.00 15.44 N ATOM 312 CA PHE A 561 4.772 -7.478 -1.430 1.00 73.11 C ATOM 313 C PHE A 561 4.498 -7.533 -2.930 1.00 21.02 C ATOM 314 O PHE A 561 5.089 -6.799 -3.721 1.00 51.51 O ATOM 315 CB PHE A 561 3.655 -6.707 -0.724 1.00 72.12 C ATOM 316 CG PHE A 561 3.508 -7.059 0.729 1.00 13.23 C ATOM 317 CD1 PHE A 561 2.894 -8.241 1.110 1.00 0.41 C ATOM 318 CD2 PHE A 561 3.986 -6.209 1.713 1.00 14.15 C ATOM 319 CE1 PHE A 561 2.757 -8.567 2.447 1.00 61.13 C ATOM 320 CE2 PHE A 561 3.852 -6.529 3.051 1.00 72.21 C ATOM 321 CZ PHE A 561 3.238 -7.711 3.418 1.00 2.03 C ATOM 0 H PHE A 561 6.407 -6.257 -1.907 1.00 15.44 H new ATOM 0 HA PHE A 561 4.799 -8.498 -1.046 1.00 73.11 H new ATOM 0 HB2 PHE A 561 3.850 -5.638 -0.813 1.00 72.12 H new ATOM 0 HB3 PHE A 561 2.712 -6.902 -1.234 1.00 72.12 H new ATOM 0 HD1 PHE A 561 2.518 -8.915 0.355 1.00 0.41 H new ATOM 0 HD2 PHE A 561 4.469 -5.285 1.431 1.00 14.15 H new ATOM 0 HE1 PHE A 561 2.274 -9.490 2.731 1.00 61.13 H new ATOM 0 HE2 PHE A 561 4.227 -5.856 3.808 1.00 72.21 H new ATOM 0 HZ PHE A 561 3.134 -7.965 4.463 1.00 2.03 H new ATOM 331 N PRO A 562 3.580 -8.425 -3.331 1.00 22.40 N ATOM 332 CA PRO A 562 3.206 -8.598 -4.738 1.00 0.11 C ATOM 333 C PRO A 562 2.427 -7.405 -5.282 1.00 21.10 C ATOM 334 O PRO A 562 1.992 -6.526 -4.538 1.00 33.42 O ATOM 335 CB PRO A 562 2.324 -9.849 -4.720 1.00 12.21 C ATOM 336 CG PRO A 562 1.769 -9.901 -3.338 1.00 44.02 C ATOM 337 CD PRO A 562 2.835 -9.333 -2.442 1.00 24.40 C ATOM 0 HA PRO A 562 4.080 -8.685 -5.384 1.00 0.11 H new ATOM 0 HB2 PRO A 562 1.530 -9.784 -5.464 1.00 12.21 H new ATOM 0 HB3 PRO A 562 2.902 -10.744 -4.948 1.00 12.21 H new ATOM 0 HG2 PRO A 562 0.849 -9.322 -3.265 1.00 44.02 H new ATOM 0 HG3 PRO A 562 1.525 -10.925 -3.054 1.00 44.02 H new ATOM 0 HD2 PRO A 562 2.405 -8.801 -1.593 1.00 24.40 H new ATOM 0 HD3 PRO A 562 3.477 -10.115 -2.036 1.00 24.40 H new ATOM 345 N PRO A 563 2.246 -7.371 -6.610 1.00 0.31 N ATOM 346 CA PRO A 563 1.518 -6.291 -7.283 1.00 65.22 C ATOM 347 C PRO A 563 0.023 -6.324 -6.981 1.00 64.25 C ATOM 348 O PRO A 563 -0.582 -5.295 -6.682 1.00 54.25 O ATOM 349 CB PRO A 563 1.771 -6.564 -8.768 1.00 33.30 C ATOM 350 CG PRO A 563 2.044 -8.026 -8.842 1.00 73.35 C ATOM 351 CD PRO A 563 2.739 -8.385 -7.558 1.00 74.31 C ATOM 0 HA PRO A 563 1.852 -5.307 -6.954 1.00 65.22 H new ATOM 0 HB2 PRO A 563 0.907 -6.291 -9.374 1.00 33.30 H new ATOM 0 HB3 PRO A 563 2.616 -5.984 -9.139 1.00 33.30 H new ATOM 0 HG2 PRO A 563 1.118 -8.590 -8.955 1.00 73.35 H new ATOM 0 HG3 PRO A 563 2.669 -8.263 -9.703 1.00 73.35 H new ATOM 0 HD2 PRO A 563 2.488 -9.395 -7.233 1.00 74.31 H new ATOM 0 HD3 PRO A 563 3.823 -8.344 -7.663 1.00 74.31 H new ATOM 359 N HIS A 564 -0.565 -7.513 -7.062 1.00 31.51 N ATOM 360 CA HIS A 564 -1.990 -7.681 -6.797 1.00 65.14 C ATOM 361 C HIS A 564 -2.354 -7.132 -5.420 1.00 60.23 C ATOM 362 O HIS A 564 -3.498 -6.746 -5.178 1.00 73.11 O ATOM 363 CB HIS A 564 -2.377 -9.157 -6.890 1.00 11.32 C ATOM 364 CG HIS A 564 -2.207 -9.903 -5.603 1.00 3.14 C ATOM 365 ND1 HIS A 564 -1.025 -10.516 -5.240 1.00 35.03 N ATOM 366 CD2 HIS A 564 -3.075 -10.133 -4.590 1.00 4.23 C ATOM 367 CE1 HIS A 564 -1.176 -11.091 -4.059 1.00 51.23 C ATOM 368 NE2 HIS A 564 -2.411 -10.872 -3.643 1.00 63.44 N ATOM 0 H HIS A 564 -0.077 -8.374 -7.309 1.00 31.51 H new ATOM 0 HA HIS A 564 -2.544 -7.121 -7.550 1.00 65.14 H new ATOM 0 HB2 HIS A 564 -3.416 -9.232 -7.209 1.00 11.32 H new ATOM 0 HB3 HIS A 564 -1.772 -9.635 -7.660 1.00 11.32 H new ATOM 0 HD2 HIS A 564 -4.100 -9.797 -4.537 1.00 4.23 H new ATOM 0 HE1 HIS A 564 -0.419 -11.646 -3.525 1.00 51.23 H new ATOM 0 HE2 HIS A 564 -2.806 -11.199 -2.761 1.00 63.44 H new ATOM 377 N LEU A 565 -1.375 -7.102 -4.524 1.00 24.14 N ATOM 378 CA LEU A 565 -1.592 -6.602 -3.171 1.00 15.42 C ATOM 379 C LEU A 565 -1.474 -5.081 -3.127 1.00 22.24 C ATOM 380 O LEU A 565 -2.428 -4.384 -2.782 1.00 61.11 O ATOM 381 CB LEU A 565 -0.587 -7.232 -2.205 1.00 12.40 C ATOM 382 CG LEU A 565 -1.065 -8.475 -1.455 1.00 12.43 C ATOM 383 CD1 LEU A 565 0.037 -9.013 -0.556 1.00 35.14 C ATOM 384 CD2 LEU A 565 -2.313 -8.161 -0.642 1.00 51.25 C ATOM 0 H LEU A 565 -0.423 -7.418 -4.709 1.00 24.14 H new ATOM 0 HA LEU A 565 -2.601 -6.879 -2.866 1.00 15.42 H new ATOM 0 HB2 LEU A 565 0.311 -7.493 -2.766 1.00 12.40 H new ATOM 0 HB3 LEU A 565 -0.297 -6.479 -1.472 1.00 12.40 H new ATOM 0 HG LEU A 565 -1.316 -9.243 -2.187 1.00 12.43 H new ATOM 0 HD11 LEU A 565 -0.322 -9.898 -0.030 1.00 35.14 H new ATOM 0 HD12 LEU A 565 0.904 -9.277 -1.162 1.00 35.14 H new ATOM 0 HD13 LEU A 565 0.320 -8.250 0.169 1.00 35.14 H new ATOM 0 HD21 LEU A 565 -2.639 -9.058 -0.115 1.00 51.25 H new ATOM 0 HD22 LEU A 565 -2.089 -7.377 0.081 1.00 51.25 H new ATOM 0 HD23 LEU A 565 -3.106 -7.824 -1.309 1.00 51.25 H new ATOM 396 N VAL A 566 -0.297 -4.574 -3.479 1.00 25.43 N ATOM 397 CA VAL A 566 -0.054 -3.137 -3.483 1.00 54.33 C ATOM 398 C VAL A 566 -1.129 -2.400 -4.275 1.00 24.22 C ATOM 399 O VAL A 566 -1.751 -1.465 -3.773 1.00 2.30 O ATOM 400 CB VAL A 566 1.327 -2.802 -4.079 1.00 33.54 C ATOM 401 CG1 VAL A 566 1.552 -1.298 -4.094 1.00 22.31 C ATOM 402 CG2 VAL A 566 2.427 -3.507 -3.299 1.00 13.51 C ATOM 0 H VAL A 566 0.503 -5.138 -3.765 1.00 25.43 H new ATOM 0 HA VAL A 566 -0.082 -2.809 -2.444 1.00 54.33 H new ATOM 0 HB VAL A 566 1.356 -3.159 -5.109 1.00 33.54 H new ATOM 0 HG11 VAL A 566 2.532 -1.081 -4.518 1.00 22.31 H new ATOM 0 HG12 VAL A 566 0.781 -0.821 -4.699 1.00 22.31 H new ATOM 0 HG13 VAL A 566 1.504 -0.913 -3.075 1.00 22.31 H new ATOM 0 HG21 VAL A 566 3.396 -3.260 -3.733 1.00 13.51 H new ATOM 0 HG22 VAL A 566 2.401 -3.182 -2.259 1.00 13.51 H new ATOM 0 HG23 VAL A 566 2.273 -4.585 -3.346 1.00 13.51 H new ATOM 412 N GLU A 567 -1.340 -2.829 -5.515 1.00 34.20 N ATOM 413 CA GLU A 567 -2.341 -2.209 -6.376 1.00 73.10 C ATOM 414 C GLU A 567 -3.694 -2.134 -5.673 1.00 65.22 C ATOM 415 O GLU A 567 -4.491 -1.235 -5.934 1.00 14.54 O ATOM 416 CB GLU A 567 -2.476 -2.993 -7.684 1.00 53.33 C ATOM 417 CG GLU A 567 -1.323 -2.770 -8.649 1.00 33.12 C ATOM 418 CD GLU A 567 -1.625 -3.279 -10.045 1.00 64.02 C ATOM 419 OE1 GLU A 567 -0.666 -3.507 -10.812 1.00 71.15 O ATOM 420 OE2 GLU A 567 -2.818 -3.450 -10.370 1.00 75.14 O ATOM 0 H GLU A 567 -0.832 -3.602 -5.946 1.00 34.20 H new ATOM 0 HA GLU A 567 -2.012 -1.194 -6.600 1.00 73.10 H new ATOM 0 HB2 GLU A 567 -2.547 -4.056 -7.455 1.00 53.33 H new ATOM 0 HB3 GLU A 567 -3.408 -2.710 -8.173 1.00 53.33 H new ATOM 0 HG2 GLU A 567 -1.094 -1.705 -8.696 1.00 33.12 H new ATOM 0 HG3 GLU A 567 -0.433 -3.271 -8.268 1.00 33.12 H new ATOM 428 N ALA A 568 -3.944 -3.088 -4.781 1.00 43.35 N ATOM 429 CA ALA A 568 -5.198 -3.129 -4.040 1.00 72.34 C ATOM 430 C ALA A 568 -5.149 -2.205 -2.827 1.00 73.52 C ATOM 431 O ALA A 568 -5.964 -1.292 -2.698 1.00 71.13 O ATOM 432 CB ALA A 568 -5.508 -4.555 -3.608 1.00 20.54 C ATOM 0 H ALA A 568 -3.295 -3.842 -4.555 1.00 43.35 H new ATOM 0 HA ALA A 568 -5.993 -2.779 -4.698 1.00 72.34 H new ATOM 0 HB1 ALA A 568 -6.447 -4.572 -3.055 1.00 20.54 H new ATOM 0 HB2 ALA A 568 -5.594 -5.191 -4.489 1.00 20.54 H new ATOM 0 HB3 ALA A 568 -4.705 -4.925 -2.970 1.00 20.54 H new ATOM 438 N VAL A 569 -4.190 -2.450 -1.941 1.00 20.54 N ATOM 439 CA VAL A 569 -4.036 -1.640 -0.738 1.00 12.11 C ATOM 440 C VAL A 569 -3.949 -0.157 -1.082 1.00 70.24 C ATOM 441 O VAL A 569 -4.478 0.689 -0.363 1.00 24.23 O ATOM 442 CB VAL A 569 -2.779 -2.047 0.055 1.00 54.52 C ATOM 443 CG1 VAL A 569 -2.724 -1.307 1.383 1.00 42.44 C ATOM 444 CG2 VAL A 569 -2.750 -3.552 0.271 1.00 11.04 C ATOM 0 H VAL A 569 -3.508 -3.203 -2.033 1.00 20.54 H new ATOM 0 HA VAL A 569 -4.918 -1.816 -0.122 1.00 12.11 H new ATOM 0 HB VAL A 569 -1.898 -1.770 -0.524 1.00 54.52 H new ATOM 0 HG11 VAL A 569 -1.830 -1.607 1.930 1.00 42.44 H new ATOM 0 HG12 VAL A 569 -2.695 -0.233 1.200 1.00 42.44 H new ATOM 0 HG13 VAL A 569 -3.608 -1.551 1.972 1.00 42.44 H new ATOM 0 HG21 VAL A 569 -1.856 -3.822 0.833 1.00 11.04 H new ATOM 0 HG22 VAL A 569 -3.635 -3.856 0.830 1.00 11.04 H new ATOM 0 HG23 VAL A 569 -2.739 -4.058 -0.694 1.00 11.04 H new ATOM 454 N MET A 570 -3.280 0.149 -2.189 1.00 11.41 N ATOM 455 CA MET A 570 -3.125 1.531 -2.629 1.00 72.04 C ATOM 456 C MET A 570 -4.485 2.187 -2.848 1.00 71.12 C ATOM 457 O MET A 570 -4.621 3.406 -2.740 1.00 61.41 O ATOM 458 CB MET A 570 -2.304 1.589 -3.919 1.00 2.21 C ATOM 459 CG MET A 570 -0.807 1.453 -3.692 1.00 54.14 C ATOM 460 SD MET A 570 0.152 2.630 -4.665 1.00 41.13 S ATOM 461 CE MET A 570 1.752 2.501 -3.871 1.00 32.14 C ATOM 0 H MET A 570 -2.837 -0.540 -2.797 1.00 11.41 H new ATOM 0 HA MET A 570 -2.599 2.079 -1.847 1.00 72.04 H new ATOM 0 HB2 MET A 570 -2.636 0.794 -4.587 1.00 2.21 H new ATOM 0 HB3 MET A 570 -2.502 2.534 -4.424 1.00 2.21 H new ATOM 0 HG2 MET A 570 -0.589 1.599 -2.634 1.00 54.14 H new ATOM 0 HG3 MET A 570 -0.496 0.439 -3.945 1.00 54.14 H new ATOM 0 HE1 MET A 570 2.024 3.465 -3.442 1.00 32.14 H new ATOM 0 HE2 MET A 570 1.707 1.752 -3.081 1.00 32.14 H new ATOM 0 HE3 MET A 570 2.501 2.207 -4.607 1.00 32.14 H new ATOM 471 N ARG A 571 -5.488 1.371 -3.157 1.00 50.31 N ATOM 472 CA ARG A 571 -6.836 1.872 -3.394 1.00 11.13 C ATOM 473 C ARG A 571 -7.529 2.209 -2.077 1.00 1.22 C ATOM 474 O ARG A 571 -8.617 2.785 -2.065 1.00 53.24 O ATOM 475 CB ARG A 571 -7.659 0.840 -4.166 1.00 21.21 C ATOM 476 CG ARG A 571 -8.722 1.456 -5.062 1.00 21.35 C ATOM 477 CD ARG A 571 -10.052 1.589 -4.337 1.00 51.34 C ATOM 478 NE ARG A 571 -11.187 1.430 -5.242 1.00 33.44 N ATOM 479 CZ ARG A 571 -12.423 1.170 -4.832 1.00 40.30 C ATOM 480 NH1 ARG A 571 -12.683 1.041 -3.538 1.00 50.22 N ATOM 481 NH2 ARG A 571 -13.404 1.039 -5.716 1.00 62.04 N ATOM 0 H ARG A 571 -5.392 0.360 -3.249 1.00 50.31 H new ATOM 0 HA ARG A 571 -6.759 2.782 -3.988 1.00 11.13 H new ATOM 0 HB2 ARG A 571 -6.988 0.235 -4.776 1.00 21.21 H new ATOM 0 HB3 ARG A 571 -8.140 0.166 -3.456 1.00 21.21 H new ATOM 0 HG2 ARG A 571 -8.391 2.438 -5.400 1.00 21.35 H new ATOM 0 HG3 ARG A 571 -8.851 0.840 -5.952 1.00 21.35 H new ATOM 0 HD2 ARG A 571 -10.111 0.840 -3.547 1.00 51.34 H new ATOM 0 HD3 ARG A 571 -10.106 2.565 -3.855 1.00 51.34 H new ATOM 0 HE ARG A 571 -11.021 1.524 -6.244 1.00 33.44 H new ATOM 0 HH11 ARG A 571 -11.933 1.142 -2.855 1.00 50.22 H new ATOM 0 HH12 ARG A 571 -13.633 0.841 -3.226 1.00 50.22 H new ATOM 0 HH21 ARG A 571 -13.209 1.138 -6.712 1.00 62.04 H new ATOM 0 HH22 ARG A 571 -14.353 0.839 -5.399 1.00 62.04 H new ATOM 495 N ARG A 572 -6.892 1.845 -0.968 1.00 60.53 N ATOM 496 CA ARG A 572 -7.448 2.107 0.354 1.00 3.11 C ATOM 497 C ARG A 572 -6.821 3.354 0.970 1.00 23.03 C ATOM 498 O ARG A 572 -7.509 4.169 1.584 1.00 14.31 O ATOM 499 CB ARG A 572 -7.224 0.904 1.272 1.00 75.25 C ATOM 500 CG ARG A 572 -7.974 0.996 2.590 1.00 53.31 C ATOM 501 CD ARG A 572 -9.347 0.348 2.496 1.00 2.44 C ATOM 502 NE ARG A 572 -10.368 1.291 2.048 1.00 42.34 N ATOM 503 CZ ARG A 572 -11.654 0.981 1.932 1.00 0.14 C ATOM 504 NH1 ARG A 572 -12.075 -0.240 2.231 1.00 15.54 N ATOM 505 NH2 ARG A 572 -12.524 1.895 1.517 1.00 23.10 N ATOM 0 H ARG A 572 -5.991 1.368 -0.959 1.00 60.53 H new ATOM 0 HA ARG A 572 -8.519 2.277 0.243 1.00 3.11 H new ATOM 0 HB2 ARG A 572 -7.532 -0.002 0.751 1.00 75.25 H new ATOM 0 HB3 ARG A 572 -6.158 0.807 1.476 1.00 75.25 H new ATOM 0 HG2 ARG A 572 -7.394 0.510 3.375 1.00 53.31 H new ATOM 0 HG3 ARG A 572 -8.083 2.042 2.876 1.00 53.31 H new ATOM 0 HD2 ARG A 572 -9.304 -0.494 1.806 1.00 2.44 H new ATOM 0 HD3 ARG A 572 -9.626 -0.053 3.471 1.00 2.44 H new ATOM 0 HE ARG A 572 -10.077 2.240 1.811 1.00 42.34 H new ATOM 0 HH11 ARG A 572 -11.410 -0.944 2.551 1.00 15.54 H new ATOM 0 HH12 ARG A 572 -13.063 -0.475 2.141 1.00 15.54 H new ATOM 0 HH21 ARG A 572 -12.204 2.836 1.287 1.00 23.10 H new ATOM 0 HH22 ARG A 572 -13.512 1.656 1.428 1.00 23.10 H new ATOM 519 N PHE A 573 -5.510 3.495 0.802 1.00 22.35 N ATOM 520 CA PHE A 573 -4.789 4.642 1.344 1.00 71.04 C ATOM 521 C PHE A 573 -4.229 5.511 0.221 1.00 12.01 C ATOM 522 O PHE A 573 -3.026 5.535 -0.038 1.00 32.11 O ATOM 523 CB PHE A 573 -3.654 4.173 2.256 1.00 22.15 C ATOM 524 CG PHE A 573 -4.129 3.616 3.567 1.00 72.11 C ATOM 525 CD1 PHE A 573 -4.754 2.381 3.624 1.00 31.12 C ATOM 526 CD2 PHE A 573 -3.953 4.328 4.742 1.00 22.21 C ATOM 527 CE1 PHE A 573 -5.193 1.865 4.829 1.00 12.44 C ATOM 528 CE2 PHE A 573 -4.389 3.817 5.950 1.00 5.32 C ATOM 529 CZ PHE A 573 -5.011 2.585 5.994 1.00 70.32 C ATOM 0 H PHE A 573 -4.925 2.830 0.295 1.00 22.35 H new ATOM 0 HA PHE A 573 -5.490 5.239 1.927 1.00 71.04 H new ATOM 0 HB2 PHE A 573 -3.072 3.412 1.736 1.00 22.15 H new ATOM 0 HB3 PHE A 573 -2.983 5.011 2.448 1.00 22.15 H new ATOM 0 HD1 PHE A 573 -4.900 1.815 2.716 1.00 31.12 H new ATOM 0 HD2 PHE A 573 -3.470 5.293 4.714 1.00 22.21 H new ATOM 0 HE1 PHE A 573 -5.678 0.900 4.860 1.00 12.44 H new ATOM 0 HE2 PHE A 573 -4.243 4.381 6.859 1.00 5.32 H new ATOM 0 HZ PHE A 573 -5.354 2.185 6.937 1.00 70.32 H new ATOM 539 N PRO A 574 -5.122 6.242 -0.462 1.00 12.43 N ATOM 540 CA PRO A 574 -4.742 7.126 -1.567 1.00 44.43 C ATOM 541 C PRO A 574 -3.961 8.346 -1.091 1.00 10.55 C ATOM 542 O PRO A 574 -3.419 9.101 -1.898 1.00 31.01 O ATOM 543 CB PRO A 574 -6.088 7.551 -2.161 1.00 4.33 C ATOM 544 CG PRO A 574 -7.056 7.420 -1.037 1.00 32.04 C ATOM 545 CD PRO A 574 -6.573 6.263 -0.207 1.00 31.10 C ATOM 0 HA PRO A 574 -4.084 6.628 -2.280 1.00 44.43 H new ATOM 0 HB2 PRO A 574 -6.051 8.574 -2.534 1.00 4.33 H new ATOM 0 HB3 PRO A 574 -6.368 6.916 -3.001 1.00 4.33 H new ATOM 0 HG2 PRO A 574 -7.094 8.335 -0.446 1.00 32.04 H new ATOM 0 HG3 PRO A 574 -8.064 7.239 -1.409 1.00 32.04 H new ATOM 0 HD2 PRO A 574 -6.793 6.408 0.851 1.00 31.10 H new ATOM 0 HD3 PRO A 574 -7.047 5.328 -0.506 1.00 31.10 H new ATOM 553 N GLN A 575 -3.907 8.532 0.224 1.00 44.52 N ATOM 554 CA GLN A 575 -3.191 9.662 0.807 1.00 62.13 C ATOM 555 C GLN A 575 -1.974 9.187 1.594 1.00 52.12 C ATOM 556 O GLN A 575 -1.099 9.981 1.943 1.00 74.14 O ATOM 557 CB GLN A 575 -4.121 10.468 1.716 1.00 62.43 C ATOM 558 CG GLN A 575 -4.419 9.783 3.040 1.00 71.12 C ATOM 559 CD GLN A 575 -5.476 10.510 3.848 1.00 44.33 C ATOM 560 OE1 GLN A 575 -6.439 9.906 4.320 1.00 30.50 O ATOM 561 NE2 GLN A 575 -5.299 11.816 4.012 1.00 15.13 N ATOM 0 H GLN A 575 -4.350 7.916 0.906 1.00 44.52 H new ATOM 0 HA GLN A 575 -2.847 10.302 -0.006 1.00 62.13 H new ATOM 0 HB2 GLN A 575 -3.670 11.441 1.913 1.00 62.43 H new ATOM 0 HB3 GLN A 575 -5.059 10.651 1.192 1.00 62.43 H new ATOM 0 HG2 GLN A 575 -4.751 8.762 2.850 1.00 71.12 H new ATOM 0 HG3 GLN A 575 -3.502 9.717 3.625 1.00 71.12 H new ATOM 0 HE21 GLN A 575 -4.486 12.276 3.603 1.00 15.13 H new ATOM 0 HE22 GLN A 575 -5.976 12.359 4.547 1.00 15.13 H new ATOM 570 N LEU A 576 -1.926 7.889 1.872 1.00 5.44 N ATOM 571 CA LEU A 576 -0.816 7.309 2.620 1.00 24.23 C ATOM 572 C LEU A 576 -0.162 6.177 1.833 1.00 41.54 C ATOM 573 O LEU A 576 -0.778 5.139 1.591 1.00 25.54 O ATOM 574 CB LEU A 576 -1.303 6.789 3.973 1.00 32.21 C ATOM 575 CG LEU A 576 -0.732 7.488 5.207 1.00 22.11 C ATOM 576 CD1 LEU A 576 -1.200 6.795 6.478 1.00 44.44 C ATOM 577 CD2 LEU A 576 0.789 7.521 5.144 1.00 32.31 C ATOM 0 H LEU A 576 -2.642 7.219 1.591 1.00 5.44 H new ATOM 0 HA LEU A 576 -0.073 8.090 2.784 1.00 24.23 H new ATOM 0 HB2 LEU A 576 -2.389 6.874 4.002 1.00 32.21 H new ATOM 0 HB3 LEU A 576 -1.064 5.727 4.039 1.00 32.21 H new ATOM 0 HG LEU A 576 -1.098 8.515 5.222 1.00 22.11 H new ATOM 0 HD11 LEU A 576 -0.784 7.306 7.346 1.00 44.44 H new ATOM 0 HD12 LEU A 576 -2.288 6.823 6.528 1.00 44.44 H new ATOM 0 HD13 LEU A 576 -0.864 5.758 6.472 1.00 44.44 H new ATOM 0 HD21 LEU A 576 1.179 8.022 6.030 1.00 32.31 H new ATOM 0 HD22 LEU A 576 1.174 6.502 5.104 1.00 32.31 H new ATOM 0 HD23 LEU A 576 1.105 8.063 4.252 1.00 32.31 H new ATOM 589 N LEU A 577 1.089 6.384 1.438 1.00 40.31 N ATOM 590 CA LEU A 577 1.828 5.381 0.679 1.00 25.21 C ATOM 591 C LEU A 577 3.204 5.141 1.292 1.00 61.13 C ATOM 592 O LEU A 577 4.151 5.883 1.027 1.00 21.10 O ATOM 593 CB LEU A 577 1.975 5.821 -0.779 1.00 1.14 C ATOM 594 CG LEU A 577 0.703 5.777 -1.625 1.00 30.22 C ATOM 595 CD1 LEU A 577 0.037 4.415 -1.517 1.00 34.34 C ATOM 596 CD2 LEU A 577 -0.259 6.877 -1.199 1.00 0.33 C ATOM 0 H LEU A 577 1.613 7.237 1.631 1.00 40.31 H new ATOM 0 HA LEU A 577 1.267 4.447 0.714 1.00 25.21 H new ATOM 0 HB2 LEU A 577 2.361 6.840 -0.793 1.00 1.14 H new ATOM 0 HB3 LEU A 577 2.725 5.189 -1.254 1.00 1.14 H new ATOM 0 HG LEU A 577 0.977 5.944 -2.667 1.00 30.22 H new ATOM 0 HD11 LEU A 577 -0.867 4.403 -2.126 1.00 34.34 H new ATOM 0 HD12 LEU A 577 0.723 3.645 -1.870 1.00 34.34 H new ATOM 0 HD13 LEU A 577 -0.224 4.219 -0.477 1.00 34.34 H new ATOM 0 HD21 LEU A 577 -1.159 6.831 -1.812 1.00 0.33 H new ATOM 0 HD22 LEU A 577 -0.526 6.741 -0.151 1.00 0.33 H new ATOM 0 HD23 LEU A 577 0.219 7.848 -1.328 1.00 0.33 H new ATOM 608 N ASP A 578 3.309 4.099 2.109 1.00 73.15 N ATOM 609 CA ASP A 578 4.571 3.759 2.756 1.00 73.42 C ATOM 610 C ASP A 578 4.916 2.290 2.535 1.00 72.44 C ATOM 611 O ASP A 578 4.043 1.442 2.346 1.00 55.51 O ATOM 612 CB ASP A 578 4.497 4.058 4.254 1.00 73.21 C ATOM 613 CG ASP A 578 5.339 5.255 4.648 1.00 55.44 C ATOM 614 OD1 ASP A 578 5.184 6.322 4.016 1.00 65.33 O ATOM 615 OD2 ASP A 578 6.150 5.127 5.589 1.00 60.15 O ATOM 0 H ASP A 578 2.536 3.475 2.339 1.00 73.15 H new ATOM 0 HA ASP A 578 5.356 4.369 2.310 1.00 73.42 H new ATOM 0 HB2 ASP A 578 3.459 4.239 4.534 1.00 73.21 H new ATOM 0 HB3 ASP A 578 4.830 3.183 4.813 1.00 73.21 H new ATOM 621 N PRO A 579 6.221 1.978 2.556 1.00 72.22 N ATOM 622 CA PRO A 579 6.711 0.611 2.358 1.00 22.31 C ATOM 623 C PRO A 579 6.375 -0.302 3.533 1.00 55.53 C ATOM 624 O PRO A 579 5.867 -1.407 3.344 1.00 2.15 O ATOM 625 CB PRO A 579 8.228 0.792 2.240 1.00 35.34 C ATOM 626 CG PRO A 579 8.517 2.053 2.978 1.00 53.31 C ATOM 627 CD PRO A 579 7.317 2.936 2.776 1.00 43.14 C ATOM 0 HA PRO A 579 6.254 0.137 1.489 1.00 22.31 H new ATOM 0 HB2 PRO A 579 8.763 -0.053 2.675 1.00 35.34 H new ATOM 0 HB3 PRO A 579 8.538 0.863 1.198 1.00 35.34 H new ATOM 0 HG2 PRO A 579 8.682 1.856 4.037 1.00 53.31 H new ATOM 0 HG3 PRO A 579 9.420 2.529 2.597 1.00 53.31 H new ATOM 0 HD2 PRO A 579 7.131 3.566 3.646 1.00 43.14 H new ATOM 0 HD3 PRO A 579 7.447 3.601 1.922 1.00 43.14 H new ATOM 635 N GLN A 580 6.658 0.170 4.743 1.00 25.20 N ATOM 636 CA GLN A 580 6.384 -0.606 5.947 1.00 5.54 C ATOM 637 C GLN A 580 4.916 -0.495 6.343 1.00 21.44 C ATOM 638 O GLN A 580 4.247 -1.504 6.567 1.00 22.14 O ATOM 639 CB GLN A 580 7.272 -0.130 7.098 1.00 51.14 C ATOM 640 CG GLN A 580 8.678 -0.706 7.060 1.00 21.22 C ATOM 641 CD GLN A 580 9.750 0.362 7.156 1.00 2.12 C ATOM 642 OE1 GLN A 580 10.209 0.702 8.247 1.00 54.13 O ATOM 643 NE2 GLN A 580 10.156 0.898 6.010 1.00 21.30 N ATOM 0 H GLN A 580 7.076 1.084 4.916 1.00 25.20 H new ATOM 0 HA GLN A 580 6.606 -1.652 5.734 1.00 5.54 H new ATOM 0 HB2 GLN A 580 7.333 0.958 7.073 1.00 51.14 H new ATOM 0 HB3 GLN A 580 6.803 -0.401 8.044 1.00 51.14 H new ATOM 0 HG2 GLN A 580 8.799 -1.412 7.882 1.00 21.22 H new ATOM 0 HG3 GLN A 580 8.812 -1.267 6.135 1.00 21.22 H new ATOM 0 HE21 GLN A 580 9.748 0.586 5.128 1.00 21.30 H new ATOM 0 HE22 GLN A 580 10.875 1.621 6.012 1.00 21.30 H new ATOM 652 N GLN A 581 4.421 0.735 6.428 1.00 40.31 N ATOM 653 CA GLN A 581 3.032 0.977 6.798 1.00 21.23 C ATOM 654 C GLN A 581 2.091 0.087 5.992 1.00 61.54 C ATOM 655 O GLN A 581 1.220 -0.580 6.550 1.00 14.32 O ATOM 656 CB GLN A 581 2.673 2.447 6.582 1.00 14.53 C ATOM 657 CG GLN A 581 1.966 3.082 7.769 1.00 21.15 C ATOM 658 CD GLN A 581 1.855 4.589 7.645 1.00 74.42 C ATOM 659 OE1 GLN A 581 0.774 5.158 7.804 1.00 5.22 O ATOM 660 NE2 GLN A 581 2.974 5.244 7.360 1.00 74.42 N ATOM 0 H GLN A 581 4.962 1.580 6.245 1.00 40.31 H new ATOM 0 HA GLN A 581 2.916 0.734 7.854 1.00 21.23 H new ATOM 0 HB2 GLN A 581 3.584 3.007 6.370 1.00 14.53 H new ATOM 0 HB3 GLN A 581 2.035 2.531 5.702 1.00 14.53 H new ATOM 0 HG2 GLN A 581 0.968 2.655 7.863 1.00 21.15 H new ATOM 0 HG3 GLN A 581 2.506 2.835 8.683 1.00 21.15 H new ATOM 0 HE21 GLN A 581 3.847 4.732 7.237 1.00 74.42 H new ATOM 0 HE22 GLN A 581 2.960 6.259 7.264 1.00 74.42 H new ATOM 669 N LEU A 582 2.274 0.081 4.676 1.00 43.33 N ATOM 670 CA LEU A 582 1.442 -0.726 3.791 1.00 73.10 C ATOM 671 C LEU A 582 1.392 -2.176 4.263 1.00 70.10 C ATOM 672 O LEU A 582 0.354 -2.831 4.180 1.00 61.41 O ATOM 673 CB LEU A 582 1.974 -0.662 2.358 1.00 32.41 C ATOM 674 CG LEU A 582 1.470 0.503 1.507 1.00 12.41 C ATOM 675 CD1 LEU A 582 2.175 0.524 0.159 1.00 32.02 C ATOM 676 CD2 LEU A 582 -0.037 0.416 1.321 1.00 72.24 C ATOM 0 H LEU A 582 2.992 0.626 4.198 1.00 43.33 H new ATOM 0 HA LEU A 582 0.431 -0.320 3.814 1.00 73.10 H new ATOM 0 HB2 LEU A 582 3.062 -0.613 2.398 1.00 32.41 H new ATOM 0 HB3 LEU A 582 1.715 -1.593 1.854 1.00 32.41 H new ATOM 0 HG LEU A 582 1.698 1.433 2.028 1.00 12.41 H new ATOM 0 HD11 LEU A 582 1.803 1.360 -0.433 1.00 32.02 H new ATOM 0 HD12 LEU A 582 3.248 0.636 0.312 1.00 32.02 H new ATOM 0 HD13 LEU A 582 1.979 -0.410 -0.369 1.00 32.02 H new ATOM 0 HD21 LEU A 582 -0.377 1.254 0.713 1.00 72.24 H new ATOM 0 HD22 LEU A 582 -0.289 -0.520 0.823 1.00 72.24 H new ATOM 0 HD23 LEU A 582 -0.526 0.452 2.294 1.00 72.24 H new ATOM 688 N ALA A 583 2.521 -2.670 4.761 1.00 12.30 N ATOM 689 CA ALA A 583 2.605 -4.040 5.251 1.00 0.40 C ATOM 690 C ALA A 583 1.504 -4.329 6.266 1.00 61.35 C ATOM 691 O ALA A 583 0.828 -5.354 6.186 1.00 51.31 O ATOM 692 CB ALA A 583 3.974 -4.297 5.866 1.00 74.32 C ATOM 0 H ALA A 583 3.390 -2.141 4.836 1.00 12.30 H new ATOM 0 HA ALA A 583 2.467 -4.712 4.404 1.00 0.40 H new ATOM 0 HB1 ALA A 583 4.023 -5.324 6.228 1.00 74.32 H new ATOM 0 HB2 ALA A 583 4.746 -4.140 5.113 1.00 74.32 H new ATOM 0 HB3 ALA A 583 4.134 -3.611 6.698 1.00 74.32 H new ATOM 698 N ALA A 584 1.331 -3.419 7.219 1.00 51.11 N ATOM 699 CA ALA A 584 0.311 -3.576 8.248 1.00 21.32 C ATOM 700 C ALA A 584 -1.057 -3.843 7.629 1.00 22.42 C ATOM 701 O ALA A 584 -1.734 -4.805 7.991 1.00 63.54 O ATOM 702 CB ALA A 584 0.261 -2.340 9.134 1.00 73.24 C ATOM 0 H ALA A 584 1.884 -2.566 7.300 1.00 51.11 H new ATOM 0 HA ALA A 584 0.577 -4.438 8.861 1.00 21.32 H new ATOM 0 HB1 ALA A 584 -0.505 -2.471 9.898 1.00 73.24 H new ATOM 0 HB2 ALA A 584 1.230 -2.196 9.612 1.00 73.24 H new ATOM 0 HB3 ALA A 584 0.023 -1.467 8.527 1.00 73.24 H new ATOM 708 N GLU A 585 -1.457 -2.985 6.697 1.00 73.34 N ATOM 709 CA GLU A 585 -2.746 -3.129 6.030 1.00 3.22 C ATOM 710 C GLU A 585 -2.824 -4.453 5.276 1.00 51.10 C ATOM 711 O GLU A 585 -3.816 -5.176 5.372 1.00 24.20 O ATOM 712 CB GLU A 585 -2.978 -1.965 5.063 1.00 3.21 C ATOM 713 CG GLU A 585 -2.701 -0.602 5.674 1.00 3.53 C ATOM 714 CD GLU A 585 -3.443 -0.385 6.979 1.00 35.10 C ATOM 715 OE1 GLU A 585 -2.777 -0.147 8.008 1.00 4.21 O ATOM 716 OE2 GLU A 585 -4.690 -0.454 6.971 1.00 71.03 O ATOM 0 H GLU A 585 -0.908 -2.183 6.386 1.00 73.34 H new ATOM 0 HA GLU A 585 -3.524 -3.119 6.793 1.00 3.22 H new ATOM 0 HB2 GLU A 585 -2.341 -2.098 4.188 1.00 3.21 H new ATOM 0 HB3 GLU A 585 -4.010 -1.994 4.713 1.00 3.21 H new ATOM 0 HG2 GLU A 585 -1.630 -0.497 5.848 1.00 3.53 H new ATOM 0 HG3 GLU A 585 -2.987 0.175 4.965 1.00 3.53 H new ATOM 724 N ILE A 586 -1.771 -4.764 4.527 1.00 14.52 N ATOM 725 CA ILE A 586 -1.720 -6.001 3.758 1.00 31.31 C ATOM 726 C ILE A 586 -1.855 -7.219 4.666 1.00 10.14 C ATOM 727 O ILE A 586 -2.526 -8.193 4.321 1.00 10.33 O ATOM 728 CB ILE A 586 -0.408 -6.113 2.960 1.00 60.33 C ATOM 729 CG1 ILE A 586 -0.267 -4.930 1.999 1.00 32.51 C ATOM 730 CG2 ILE A 586 -0.363 -7.429 2.197 1.00 21.20 C ATOM 731 CD1 ILE A 586 1.157 -4.677 1.557 1.00 30.34 C ATOM 0 H ILE A 586 -0.942 -4.176 4.437 1.00 14.52 H new ATOM 0 HA ILE A 586 -2.559 -5.975 3.062 1.00 31.31 H new ATOM 0 HB ILE A 586 0.428 -6.091 3.659 1.00 60.33 H new ATOM 0 HG12 ILE A 586 -0.885 -5.111 1.120 1.00 32.51 H new ATOM 0 HG13 ILE A 586 -0.654 -4.032 2.481 1.00 32.51 H new ATOM 0 HG21 ILE A 586 0.570 -7.494 1.638 1.00 21.20 H new ATOM 0 HG22 ILE A 586 -0.423 -8.260 2.900 1.00 21.20 H new ATOM 0 HG23 ILE A 586 -1.204 -7.478 1.506 1.00 21.20 H new ATOM 0 HD11 ILE A 586 1.181 -3.825 0.878 1.00 30.34 H new ATOM 0 HD12 ILE A 586 1.776 -4.464 2.428 1.00 30.34 H new ATOM 0 HD13 ILE A 586 1.541 -5.559 1.046 1.00 30.34 H new ATOM 743 N LEU A 587 -1.215 -7.157 5.828 1.00 10.43 N ATOM 744 CA LEU A 587 -1.265 -8.254 6.788 1.00 21.35 C ATOM 745 C LEU A 587 -2.691 -8.487 7.276 1.00 50.02 C ATOM 746 O LEU A 587 -3.100 -9.624 7.509 1.00 24.35 O ATOM 747 CB LEU A 587 -0.349 -7.959 7.979 1.00 44.04 C ATOM 748 CG LEU A 587 1.075 -8.508 7.881 1.00 52.24 C ATOM 749 CD1 LEU A 587 1.945 -7.931 8.988 1.00 64.33 C ATOM 750 CD2 LEU A 587 1.067 -10.028 7.943 1.00 32.23 C ATOM 0 H LEU A 587 -0.655 -6.359 6.128 1.00 10.43 H new ATOM 0 HA LEU A 587 -0.920 -9.158 6.286 1.00 21.35 H new ATOM 0 HB2 LEU A 587 -0.292 -6.878 8.110 1.00 44.04 H new ATOM 0 HB3 LEU A 587 -0.813 -8.365 8.878 1.00 44.04 H new ATOM 0 HG LEU A 587 1.495 -8.207 6.921 1.00 52.24 H new ATOM 0 HD11 LEU A 587 2.955 -8.332 8.903 1.00 64.33 H new ATOM 0 HD12 LEU A 587 1.977 -6.845 8.897 1.00 64.33 H new ATOM 0 HD13 LEU A 587 1.527 -8.202 9.958 1.00 64.33 H new ATOM 0 HD21 LEU A 587 2.089 -10.400 7.872 1.00 32.23 H new ATOM 0 HD22 LEU A 587 0.628 -10.351 8.887 1.00 32.23 H new ATOM 0 HD23 LEU A 587 0.478 -10.423 7.115 1.00 32.23 H new