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 78:sc= 1.26 USER MOD Single : A 556 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 558 CYS SG : rot 50:sc= 0.643 USER MOD Single : A 564 HIS : no HD1:sc= -1.62 K(o=-1.6,f=-2.6!) USER MOD Single : A 570 MET CE :methyl -115:sc= -2.94! (180deg=-4.71!) USER MOD Single : A 575 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 580 GLN : amide:sc= -0.713 K(o=-0.71,f=-0.024) USER MOD Single : A 581 GLN : amide:sc= -1.85 K(o=-1.8,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 548 6.139 11.877 -5.616 1.00 3.43 N ATOM 107 CA LYS A 548 7.486 11.566 -5.150 1.00 73.14 C ATOM 108 C LYS A 548 7.468 10.387 -4.182 1.00 14.45 C ATOM 109 O LYS A 548 8.333 9.515 -4.236 1.00 41.10 O ATOM 110 CB LYS A 548 8.108 12.788 -4.471 1.00 33.33 C ATOM 111 CG LYS A 548 9.014 13.596 -5.383 1.00 33.00 C ATOM 112 CD LYS A 548 8.275 14.072 -6.623 1.00 1.10 C ATOM 113 CE LYS A 548 9.128 15.020 -7.451 1.00 1.31 C ATOM 114 NZ LYS A 548 9.075 16.414 -6.926 1.00 43.14 N ATOM 0 HA LYS A 548 8.089 11.293 -6.016 1.00 73.14 H new ATOM 0 HB2 LYS A 548 7.311 13.433 -4.101 1.00 33.33 H new ATOM 0 HB3 LYS A 548 8.680 12.459 -3.603 1.00 33.33 H new ATOM 0 HG2 LYS A 548 9.406 14.456 -4.839 1.00 33.00 H new ATOM 0 HG3 LYS A 548 9.869 12.989 -5.679 1.00 33.00 H new ATOM 0 HD2 LYS A 548 7.990 13.213 -7.230 1.00 1.10 H new ATOM 0 HD3 LYS A 548 7.353 14.574 -6.328 1.00 1.10 H new ATOM 0 HE2 LYS A 548 10.161 14.672 -7.453 1.00 1.31 H new ATOM 0 HE3 LYS A 548 8.785 15.008 -8.486 1.00 1.31 H new ATOM 0 HZ1 LYS A 548 9.669 17.030 -7.517 1.00 43.14 H new ATOM 0 HZ2 LYS A 548 8.093 16.756 -6.947 1.00 43.14 H new ATOM 0 HZ3 LYS A 548 9.426 16.430 -5.947 1.00 43.14 H new ATOM 128 N GLU A 549 6.474 10.368 -3.298 1.00 72.21 N ATOM 129 CA GLU A 549 6.344 9.295 -2.320 1.00 3.14 C ATOM 130 C GLU A 549 5.958 7.984 -2.997 1.00 70.21 C ATOM 131 O GLU A 549 6.678 6.991 -2.907 1.00 32.34 O ATOM 132 CB GLU A 549 5.301 9.663 -1.263 1.00 15.53 C ATOM 133 CG GLU A 549 5.857 10.500 -0.123 1.00 21.42 C ATOM 134 CD GLU A 549 4.816 11.416 0.492 1.00 20.31 C ATOM 135 OE1 GLU A 549 4.347 12.335 -0.211 1.00 31.22 O ATOM 136 OE2 GLU A 549 4.470 11.212 1.674 1.00 3.21 O ATOM 0 H GLU A 549 5.749 11.083 -3.240 1.00 72.21 H new ATOM 0 HA GLU A 549 7.311 9.161 -1.835 1.00 3.14 H new ATOM 0 HB2 GLU A 549 4.489 10.210 -1.742 1.00 15.53 H new ATOM 0 HB3 GLU A 549 4.872 8.748 -0.855 1.00 15.53 H new ATOM 0 HG2 GLU A 549 6.254 9.839 0.647 1.00 21.42 H new ATOM 0 HG3 GLU A 549 6.691 11.099 -0.490 1.00 21.42 H new ATOM 144 N ARG A 550 4.815 7.991 -3.675 1.00 70.54 N ATOM 145 CA ARG A 550 4.331 6.802 -4.367 1.00 32.12 C ATOM 146 C ARG A 550 5.386 6.265 -5.330 1.00 10.11 C ATOM 147 O ARG A 550 5.414 5.073 -5.634 1.00 52.04 O ATOM 148 CB ARG A 550 3.043 7.118 -5.129 1.00 52.31 C ATOM 149 CG ARG A 550 2.114 5.924 -5.280 1.00 10.40 C ATOM 150 CD ARG A 550 0.703 6.358 -5.644 1.00 22.20 C ATOM 151 NE ARG A 550 0.690 7.300 -6.761 1.00 24.25 N ATOM 152 CZ ARG A 550 0.969 6.958 -8.013 1.00 74.10 C ATOM 153 NH1 ARG A 550 1.279 5.703 -8.309 1.00 33.30 N ATOM 154 NH2 ARG A 550 0.937 7.872 -8.975 1.00 22.34 N ATOM 0 H ARG A 550 4.207 8.806 -3.760 1.00 70.54 H new ATOM 0 HA ARG A 550 4.124 6.037 -3.619 1.00 32.12 H new ATOM 0 HB2 ARG A 550 2.512 7.917 -4.612 1.00 52.31 H new ATOM 0 HB3 ARG A 550 3.300 7.495 -6.119 1.00 52.31 H new ATOM 0 HG2 ARG A 550 2.500 5.256 -6.050 1.00 10.40 H new ATOM 0 HG3 ARG A 550 2.093 5.358 -4.349 1.00 10.40 H new ATOM 0 HD2 ARG A 550 0.110 5.481 -5.903 1.00 22.20 H new ATOM 0 HD3 ARG A 550 0.230 6.818 -4.776 1.00 22.20 H new ATOM 0 HE ARG A 550 0.454 8.273 -6.568 1.00 24.25 H new ATOM 0 HH11 ARG A 550 1.304 4.997 -7.574 1.00 33.30 H new ATOM 0 HH12 ARG A 550 1.493 5.444 -9.272 1.00 33.30 H new ATOM 0 HH21 ARG A 550 0.698 8.838 -8.753 1.00 22.34 H new ATOM 0 HH22 ARG A 550 1.152 7.608 -9.937 1.00 22.34 H new ATOM 168 N ALA A 551 6.251 7.154 -5.805 1.00 45.14 N ATOM 169 CA ALA A 551 7.309 6.770 -6.733 1.00 33.52 C ATOM 170 C ALA A 551 8.321 5.848 -6.060 1.00 15.24 C ATOM 171 O ALA A 551 8.604 4.757 -6.553 1.00 10.42 O ATOM 172 CB ALA A 551 8.004 8.007 -7.282 1.00 40.30 C ATOM 0 H ALA A 551 6.241 8.145 -5.563 1.00 45.14 H new ATOM 0 HA ALA A 551 6.853 6.225 -7.560 1.00 33.52 H new ATOM 0 HB1 ALA A 551 8.791 7.706 -7.973 1.00 40.30 H new ATOM 0 HB2 ALA A 551 7.279 8.629 -7.807 1.00 40.30 H new ATOM 0 HB3 ALA A 551 8.441 8.574 -6.460 1.00 40.30 H new ATOM 178 N GLY A 552 8.861 6.294 -4.930 1.00 44.31 N ATOM 179 CA GLY A 552 9.836 5.496 -4.209 1.00 3.43 C ATOM 180 C GLY A 552 9.196 4.369 -3.424 1.00 71.14 C ATOM 181 O GLY A 552 9.651 3.227 -3.483 1.00 34.54 O ATOM 0 H GLY A 552 8.641 7.193 -4.501 1.00 44.31 H new ATOM 0 HA2 GLY A 552 10.554 5.080 -4.915 1.00 3.43 H new ATOM 0 HA3 GLY A 552 10.394 6.138 -3.528 1.00 3.43 H new ATOM 185 N VAL A 553 8.138 4.690 -2.686 1.00 44.23 N ATOM 186 CA VAL A 553 7.434 3.696 -1.885 1.00 23.40 C ATOM 187 C VAL A 553 7.060 2.479 -2.724 1.00 63.01 C ATOM 188 O VAL A 553 7.430 1.350 -2.399 1.00 42.24 O ATOM 189 CB VAL A 553 6.158 4.283 -1.255 1.00 62.22 C ATOM 190 CG1 VAL A 553 5.447 3.235 -0.413 1.00 34.05 C ATOM 191 CG2 VAL A 553 6.492 5.511 -0.423 1.00 1.43 C ATOM 0 H VAL A 553 7.750 5.631 -2.626 1.00 44.23 H new ATOM 0 HA VAL A 553 8.115 3.391 -1.090 1.00 23.40 H new ATOM 0 HB VAL A 553 5.485 4.587 -2.056 1.00 62.22 H new ATOM 0 HG11 VAL A 553 4.547 3.668 0.024 1.00 34.05 H new ATOM 0 HG12 VAL A 553 5.173 2.388 -1.042 1.00 34.05 H new ATOM 0 HG13 VAL A 553 6.110 2.897 0.383 1.00 34.05 H new ATOM 0 HG21 VAL A 553 5.578 5.913 0.015 1.00 1.43 H new ATOM 0 HG22 VAL A 553 7.184 5.234 0.372 1.00 1.43 H new ATOM 0 HG23 VAL A 553 6.953 6.267 -1.059 1.00 1.43 H new ATOM 201 N TYR A 554 6.326 2.715 -3.805 1.00 14.53 N ATOM 202 CA TYR A 554 5.899 1.640 -4.690 1.00 72.53 C ATOM 203 C TYR A 554 7.092 0.805 -5.148 1.00 72.12 C ATOM 204 O TYR A 554 7.042 -0.425 -5.149 1.00 23.12 O ATOM 205 CB TYR A 554 5.166 2.210 -5.905 1.00 42.11 C ATOM 206 CG TYR A 554 4.722 1.156 -6.895 1.00 64.13 C ATOM 207 CD1 TYR A 554 3.608 0.365 -6.644 1.00 40.23 C ATOM 208 CD2 TYR A 554 5.416 0.953 -8.081 1.00 1.22 C ATOM 209 CE1 TYR A 554 3.199 -0.600 -7.545 1.00 3.21 C ATOM 210 CE2 TYR A 554 5.014 -0.008 -8.989 1.00 65.20 C ATOM 211 CZ TYR A 554 3.906 -0.782 -8.716 1.00 54.32 C ATOM 212 OH TYR A 554 3.501 -1.741 -9.616 1.00 71.04 O ATOM 0 H TYR A 554 6.014 3.644 -4.089 1.00 14.53 H new ATOM 0 HA TYR A 554 5.219 0.996 -4.133 1.00 72.53 H new ATOM 0 HB2 TYR A 554 4.293 2.766 -5.564 1.00 42.11 H new ATOM 0 HB3 TYR A 554 5.819 2.921 -6.412 1.00 42.11 H new ATOM 0 HD1 TYR A 554 3.052 0.507 -5.729 1.00 40.23 H new ATOM 0 HD2 TYR A 554 6.285 1.557 -8.297 1.00 1.22 H new ATOM 0 HE1 TYR A 554 2.332 -1.208 -7.334 1.00 3.21 H new ATOM 0 HE2 TYR A 554 5.564 -0.152 -9.907 1.00 65.20 H new ATOM 0 HH TYR A 554 4.104 -1.741 -10.388 1.00 71.04 H new ATOM 222 N THR A 555 8.167 1.485 -5.536 1.00 31.31 N ATOM 223 CA THR A 555 9.374 0.809 -5.996 1.00 53.02 C ATOM 224 C THR A 555 9.825 -0.251 -4.998 1.00 4.43 C ATOM 225 O THR A 555 10.202 -1.359 -5.381 1.00 2.32 O ATOM 226 CB THR A 555 10.524 1.808 -6.224 1.00 72.32 C ATOM 227 OG1 THR A 555 10.146 2.775 -7.210 1.00 72.24 O ATOM 228 CG2 THR A 555 11.786 1.086 -6.672 1.00 51.41 C ATOM 0 H THR A 555 8.226 2.503 -5.541 1.00 31.31 H new ATOM 0 HA THR A 555 9.127 0.329 -6.943 1.00 53.02 H new ATOM 0 HB THR A 555 10.729 2.314 -5.280 1.00 72.32 H new ATOM 0 HG1 THR A 555 9.553 3.441 -6.804 1.00 72.24 H new ATOM 0 HG21 THR A 555 12.585 1.811 -6.827 1.00 51.41 H new ATOM 0 HG22 THR A 555 12.088 0.372 -5.906 1.00 51.41 H new ATOM 0 HG23 THR A 555 11.591 0.557 -7.605 1.00 51.41 H new ATOM 236 N LYS A 556 9.785 0.096 -3.716 1.00 12.00 N ATOM 237 CA LYS A 556 10.188 -0.825 -2.661 1.00 23.30 C ATOM 238 C LYS A 556 9.099 -1.860 -2.397 1.00 35.11 C ATOM 239 O LYS A 556 9.387 -2.998 -2.020 1.00 41.11 O ATOM 240 CB LYS A 556 10.498 -0.057 -1.375 1.00 1.20 C ATOM 241 CG LYS A 556 11.970 0.279 -1.207 1.00 23.45 C ATOM 242 CD LYS A 556 12.328 1.581 -1.901 1.00 43.43 C ATOM 243 CE LYS A 556 13.751 2.013 -1.577 1.00 61.21 C ATOM 244 NZ LYS A 556 14.147 3.231 -2.337 1.00 23.12 N ATOM 0 H LYS A 556 9.477 1.010 -3.383 1.00 12.00 H new ATOM 0 HA LYS A 556 11.087 -1.345 -2.992 1.00 23.30 H new ATOM 0 HB2 LYS A 556 9.920 0.867 -1.365 1.00 1.20 H new ATOM 0 HB3 LYS A 556 10.169 -0.648 -0.520 1.00 1.20 H new ATOM 0 HG2 LYS A 556 12.208 0.354 -0.146 1.00 23.45 H new ATOM 0 HG3 LYS A 556 12.577 -0.530 -1.613 1.00 23.45 H new ATOM 0 HD2 LYS A 556 12.219 1.462 -2.979 1.00 43.43 H new ATOM 0 HD3 LYS A 556 11.631 2.361 -1.595 1.00 43.43 H new ATOM 0 HE2 LYS A 556 13.837 2.208 -0.508 1.00 61.21 H new ATOM 0 HE3 LYS A 556 14.439 1.200 -1.809 1.00 61.21 H new ATOM 0 HZ1 LYS A 556 15.122 3.493 -2.089 1.00 23.12 H new ATOM 0 HZ2 LYS A 556 14.089 3.038 -3.357 1.00 23.12 H new ATOM 0 HZ3 LYS A 556 13.506 4.014 -2.096 1.00 23.12 H new ATOM 258 N LEU A 557 7.848 -1.460 -2.597 1.00 53.13 N ATOM 259 CA LEU A 557 6.716 -2.354 -2.382 1.00 54.44 C ATOM 260 C LEU A 557 6.854 -3.620 -3.221 1.00 22.31 C ATOM 261 O LEU A 557 6.367 -4.686 -2.839 1.00 53.33 O ATOM 262 CB LEU A 557 5.406 -1.641 -2.726 1.00 71.53 C ATOM 263 CG LEU A 557 4.598 -1.112 -1.541 1.00 4.31 C ATOM 264 CD1 LEU A 557 4.282 -2.235 -0.565 1.00 50.24 C ATOM 265 CD2 LEU A 557 5.353 0.009 -0.840 1.00 54.25 C ATOM 0 H LEU A 557 7.592 -0.523 -2.908 1.00 53.13 H new ATOM 0 HA LEU A 557 6.704 -2.638 -1.330 1.00 54.44 H new ATOM 0 HB2 LEU A 557 5.634 -0.805 -3.387 1.00 71.53 H new ATOM 0 HB3 LEU A 557 4.778 -2.331 -3.289 1.00 71.53 H new ATOM 0 HG LEU A 557 3.657 -0.711 -1.918 1.00 4.31 H new ATOM 0 HD11 LEU A 557 3.706 -1.839 0.272 1.00 50.24 H new ATOM 0 HD12 LEU A 557 3.701 -3.005 -1.072 1.00 50.24 H new ATOM 0 HD13 LEU A 557 5.211 -2.667 -0.194 1.00 50.24 H new ATOM 0 HD21 LEU A 557 4.764 0.374 0.001 1.00 54.25 H new ATOM 0 HD22 LEU A 557 6.309 -0.368 -0.477 1.00 54.25 H new ATOM 0 HD23 LEU A 557 5.528 0.824 -1.542 1.00 54.25 H new ATOM 277 N CYS A 558 7.523 -3.497 -4.362 1.00 31.42 N ATOM 278 CA CYS A 558 7.727 -4.633 -5.254 1.00 23.43 C ATOM 279 C CYS A 558 8.625 -5.681 -4.604 1.00 62.11 C ATOM 280 O CYS A 558 8.658 -6.835 -5.029 1.00 23.32 O ATOM 281 CB CYS A 558 8.341 -4.167 -6.575 1.00 71.14 C ATOM 282 SG CYS A 558 7.461 -2.792 -7.352 1.00 41.51 S ATOM 0 H CYS A 558 7.933 -2.623 -4.691 1.00 31.42 H new ATOM 0 HA CYS A 558 6.756 -5.086 -5.453 1.00 23.43 H new ATOM 0 HB2 CYS A 558 9.375 -3.870 -6.398 1.00 71.14 H new ATOM 0 HB3 CYS A 558 8.365 -5.007 -7.269 1.00 71.14 H new ATOM 0 HG CYS A 558 7.267 -1.851 -6.477 1.00 41.51 H new ATOM 288 N GLY A 559 9.355 -5.269 -3.571 1.00 73.01 N ATOM 289 CA GLY A 559 10.244 -6.183 -2.881 1.00 5.24 C ATOM 290 C GLY A 559 9.718 -6.586 -1.518 1.00 23.01 C ATOM 291 O GLY A 559 10.353 -7.362 -0.803 1.00 3.21 O ATOM 0 H GLY A 559 9.346 -4.319 -3.201 1.00 73.01 H new ATOM 0 HA2 GLY A 559 10.387 -7.075 -3.490 1.00 5.24 H new ATOM 0 HA3 GLY A 559 11.222 -5.716 -2.766 1.00 5.24 H new ATOM 295 N VAL A 560 8.554 -6.058 -1.155 1.00 14.41 N ATOM 296 CA VAL A 560 7.942 -6.366 0.132 1.00 61.41 C ATOM 297 C VAL A 560 6.602 -7.070 -0.051 1.00 63.20 C ATOM 298 O VAL A 560 6.158 -7.819 0.819 1.00 62.31 O ATOM 299 CB VAL A 560 7.729 -5.093 0.972 1.00 25.24 C ATOM 300 CG1 VAL A 560 7.293 -5.452 2.385 1.00 3.11 C ATOM 301 CG2 VAL A 560 8.997 -4.253 0.995 1.00 3.41 C ATOM 0 H VAL A 560 8.015 -5.414 -1.734 1.00 14.41 H new ATOM 0 HA VAL A 560 8.629 -7.029 0.658 1.00 61.41 H new ATOM 0 HB VAL A 560 6.937 -4.503 0.512 1.00 25.24 H new ATOM 0 HG11 VAL A 560 7.147 -4.540 2.964 1.00 3.11 H new ATOM 0 HG12 VAL A 560 6.358 -6.010 2.346 1.00 3.11 H new ATOM 0 HG13 VAL A 560 8.061 -6.063 2.859 1.00 3.11 H new ATOM 0 HG21 VAL A 560 8.829 -3.357 1.593 1.00 3.41 H new ATOM 0 HG22 VAL A 560 9.810 -4.833 1.431 1.00 3.41 H new ATOM 0 HG23 VAL A 560 9.262 -3.966 -0.023 1.00 3.41 H new ATOM 311 N PHE A 561 5.961 -6.824 -1.189 1.00 61.21 N ATOM 312 CA PHE A 561 4.671 -7.434 -1.487 1.00 12.02 C ATOM 313 C PHE A 561 4.414 -7.456 -2.991 1.00 63.42 C ATOM 314 O PHE A 561 5.017 -6.707 -3.761 1.00 32.43 O ATOM 315 CB PHE A 561 3.548 -6.674 -0.778 1.00 60.10 C ATOM 316 CG PHE A 561 3.384 -7.057 0.665 1.00 14.21 C ATOM 317 CD1 PHE A 561 2.755 -8.240 1.015 1.00 60.14 C ATOM 318 CD2 PHE A 561 3.858 -6.231 1.672 1.00 22.41 C ATOM 319 CE1 PHE A 561 2.602 -8.595 2.342 1.00 44.32 C ATOM 320 CE2 PHE A 561 3.710 -6.581 3.001 1.00 60.10 C ATOM 321 CZ PHE A 561 3.079 -7.764 3.336 1.00 23.54 C ATOM 0 H PHE A 561 6.314 -6.206 -1.920 1.00 61.21 H new ATOM 0 HA PHE A 561 4.691 -8.462 -1.124 1.00 12.02 H new ATOM 0 HB2 PHE A 561 3.748 -5.604 -0.841 1.00 60.10 H new ATOM 0 HB3 PHE A 561 2.610 -6.855 -1.303 1.00 60.10 H new ATOM 0 HD1 PHE A 561 2.379 -8.893 0.241 1.00 60.14 H new ATOM 0 HD2 PHE A 561 4.348 -5.304 1.415 1.00 22.41 H new ATOM 0 HE1 PHE A 561 2.110 -9.521 2.601 1.00 44.32 H new ATOM 0 HE2 PHE A 561 4.087 -5.931 3.777 1.00 60.10 H new ATOM 0 HZ PHE A 561 2.959 -8.038 4.374 1.00 23.54 H new ATOM 331 N PRO A 562 3.498 -8.337 -3.421 1.00 2.51 N ATOM 332 CA PRO A 562 3.140 -8.479 -4.836 1.00 51.21 C ATOM 333 C PRO A 562 2.371 -7.272 -5.363 1.00 63.01 C ATOM 334 O PRO A 562 1.931 -6.407 -4.606 1.00 11.12 O ATOM 335 CB PRO A 562 2.254 -9.727 -4.854 1.00 42.10 C ATOM 336 CG PRO A 562 1.684 -9.806 -3.479 1.00 51.13 C ATOM 337 CD PRO A 562 2.741 -9.260 -2.560 1.00 10.11 C ATOM 0 HA PRO A 562 4.021 -8.556 -5.474 1.00 51.21 H new ATOM 0 HB2 PRO A 562 1.468 -9.644 -5.604 1.00 42.10 H new ATOM 0 HB3 PRO A 562 2.832 -10.619 -5.095 1.00 42.10 H new ATOM 0 HG2 PRO A 562 0.764 -9.226 -3.404 1.00 51.13 H new ATOM 0 HG3 PRO A 562 1.434 -10.835 -3.219 1.00 51.13 H new ATOM 0 HD2 PRO A 562 2.303 -8.744 -1.705 1.00 10.11 H new ATOM 0 HD3 PRO A 562 3.376 -10.052 -2.163 1.00 10.11 H new ATOM 345 N PRO A 563 2.204 -7.210 -6.693 1.00 24.05 N ATOM 346 CA PRO A 563 1.488 -6.114 -7.350 1.00 52.44 C ATOM 347 C PRO A 563 -0.011 -6.148 -7.066 1.00 63.13 C ATOM 348 O PRO A 563 -0.614 -5.124 -6.743 1.00 70.15 O ATOM 349 CB PRO A 563 1.755 -6.357 -8.838 1.00 73.33 C ATOM 350 CG PRO A 563 2.023 -7.819 -8.941 1.00 21.54 C ATOM 351 CD PRO A 563 2.703 -8.206 -7.656 1.00 72.22 C ATOM 0 HA PRO A 563 1.823 -5.139 -6.996 1.00 52.44 H new ATOM 0 HB2 PRO A 563 0.898 -6.068 -9.446 1.00 73.33 H new ATOM 0 HB3 PRO A 563 2.606 -5.773 -9.188 1.00 73.33 H new ATOM 0 HG2 PRO A 563 1.097 -8.377 -9.076 1.00 21.54 H new ATOM 0 HG3 PRO A 563 2.656 -8.040 -9.800 1.00 21.54 H new ATOM 0 HD2 PRO A 563 2.445 -9.221 -7.354 1.00 72.22 H new ATOM 0 HD3 PRO A 563 3.788 -8.167 -7.748 1.00 72.22 H new ATOM 359 N HIS A 564 -0.605 -7.331 -7.187 1.00 3.25 N ATOM 360 CA HIS A 564 -2.032 -7.497 -6.941 1.00 31.13 C ATOM 361 C HIS A 564 -2.410 -6.979 -5.557 1.00 5.14 C ATOM 362 O HIS A 564 -3.555 -6.593 -5.317 1.00 43.42 O ATOM 363 CB HIS A 564 -2.426 -8.969 -7.071 1.00 2.33 C ATOM 364 CG HIS A 564 -2.262 -9.747 -5.802 1.00 34.14 C ATOM 365 ND1 HIS A 564 -1.085 -10.369 -5.446 1.00 61.00 N ATOM 366 CD2 HIS A 564 -3.137 -10.001 -4.800 1.00 53.31 C ATOM 367 CE1 HIS A 564 -1.242 -10.974 -4.282 1.00 3.11 C ATOM 368 NE2 HIS A 564 -2.479 -10.765 -3.869 1.00 0.54 N ATOM 0 H HIS A 564 -0.120 -8.188 -7.454 1.00 3.25 H new ATOM 0 HA HIS A 564 -2.573 -6.916 -7.688 1.00 31.13 H new ATOM 0 HB2 HIS A 564 -3.465 -9.031 -7.394 1.00 2.33 H new ATOM 0 HB3 HIS A 564 -1.821 -9.431 -7.851 1.00 2.33 H new ATOM 0 HD2 HIS A 564 -4.162 -9.665 -4.744 1.00 53.31 H new ATOM 0 HE1 HIS A 564 -0.488 -11.542 -3.758 1.00 3.11 H new ATOM 0 HE2 HIS A 564 -2.880 -11.115 -2.999 1.00 0.54 H new ATOM 377 N LEU A 565 -1.441 -6.973 -4.648 1.00 45.51 N ATOM 378 CA LEU A 565 -1.671 -6.502 -3.287 1.00 22.12 C ATOM 379 C LEU A 565 -1.547 -4.984 -3.207 1.00 41.10 C ATOM 380 O LEU A 565 -2.501 -4.290 -2.855 1.00 52.13 O ATOM 381 CB LEU A 565 -0.679 -7.158 -2.325 1.00 1.35 C ATOM 382 CG LEU A 565 -1.166 -8.421 -1.614 1.00 52.34 C ATOM 383 CD1 LEU A 565 -0.080 -8.976 -0.707 1.00 1.05 C ATOM 384 CD2 LEU A 565 -2.431 -8.130 -0.820 1.00 32.51 C ATOM 0 H LEU A 565 -0.488 -7.289 -4.829 1.00 45.51 H new ATOM 0 HA LEU A 565 -2.685 -6.780 -2.999 1.00 22.12 H new ATOM 0 HB2 LEU A 565 0.226 -7.404 -2.881 1.00 1.35 H new ATOM 0 HB3 LEU A 565 -0.399 -6.425 -1.569 1.00 1.35 H new ATOM 0 HG LEU A 565 -1.399 -9.173 -2.368 1.00 52.34 H new ATOM 0 HD11 LEU A 565 -0.445 -9.875 -0.210 1.00 1.05 H new ATOM 0 HD12 LEU A 565 0.800 -9.222 -1.301 1.00 1.05 H new ATOM 0 HD13 LEU A 565 0.185 -8.230 0.042 1.00 1.05 H new ATOM 0 HD21 LEU A 565 -2.764 -9.040 -0.320 1.00 32.51 H new ATOM 0 HD22 LEU A 565 -2.224 -7.362 -0.075 1.00 32.51 H new ATOM 0 HD23 LEU A 565 -3.212 -7.780 -1.495 1.00 32.51 H new ATOM 396 N VAL A 566 -0.365 -4.474 -3.539 1.00 13.32 N ATOM 397 CA VAL A 566 -0.116 -3.037 -3.509 1.00 34.42 C ATOM 398 C VAL A 566 -1.177 -2.279 -4.300 1.00 65.35 C ATOM 399 O VAL A 566 -1.796 -1.346 -3.791 1.00 3.25 O ATOM 400 CB VAL A 566 1.274 -2.696 -4.075 1.00 14.30 C ATOM 401 CG1 VAL A 566 1.517 -1.195 -4.027 1.00 54.13 C ATOM 402 CG2 VAL A 566 2.358 -3.444 -3.314 1.00 11.11 C ATOM 0 H VAL A 566 0.435 -5.034 -3.832 1.00 13.32 H new ATOM 0 HA VAL A 566 -0.158 -2.730 -2.464 1.00 34.42 H new ATOM 0 HB VAL A 566 1.310 -3.013 -5.117 1.00 14.30 H new ATOM 0 HG11 VAL A 566 2.505 -0.973 -4.431 1.00 54.13 H new ATOM 0 HG12 VAL A 566 0.759 -0.685 -4.621 1.00 54.13 H new ATOM 0 HG13 VAL A 566 1.462 -0.850 -2.994 1.00 54.13 H new ATOM 0 HG21 VAL A 566 3.334 -3.191 -3.728 1.00 11.11 H new ATOM 0 HG22 VAL A 566 2.325 -3.161 -2.262 1.00 11.11 H new ATOM 0 HG23 VAL A 566 2.192 -4.517 -3.406 1.00 11.11 H new ATOM 412 N GLU A 567 -1.379 -2.689 -5.549 1.00 12.34 N ATOM 413 CA GLU A 567 -2.365 -2.047 -6.411 1.00 64.25 C ATOM 414 C GLU A 567 -3.721 -1.959 -5.716 1.00 72.15 C ATOM 415 O GLU A 567 -4.499 -1.038 -5.964 1.00 45.42 O ATOM 416 CB GLU A 567 -2.503 -2.817 -7.726 1.00 1.51 C ATOM 417 CG GLU A 567 -1.367 -2.561 -8.703 1.00 14.35 C ATOM 418 CD GLU A 567 -1.727 -2.937 -10.127 1.00 65.15 C ATOM 419 OE1 GLU A 567 -2.048 -2.025 -10.918 1.00 72.30 O ATOM 420 OE2 GLU A 567 -1.687 -4.142 -10.451 1.00 74.55 O ATOM 0 H GLU A 567 -0.874 -3.461 -5.985 1.00 12.34 H new ATOM 0 HA GLU A 567 -2.019 -1.036 -6.624 1.00 64.25 H new ATOM 0 HB2 GLU A 567 -2.551 -3.884 -7.509 1.00 1.51 H new ATOM 0 HB3 GLU A 567 -3.446 -2.545 -8.199 1.00 1.51 H new ATOM 0 HG2 GLU A 567 -1.093 -1.507 -8.668 1.00 14.35 H new ATOM 0 HG3 GLU A 567 -0.490 -3.129 -8.392 1.00 14.35 H new ATOM 428 N ALA A 568 -3.997 -2.924 -4.847 1.00 32.43 N ATOM 429 CA ALA A 568 -5.257 -2.956 -4.114 1.00 61.04 C ATOM 430 C ALA A 568 -5.199 -2.060 -2.882 1.00 22.50 C ATOM 431 O ALA A 568 -5.995 -1.131 -2.739 1.00 24.41 O ATOM 432 CB ALA A 568 -5.601 -4.384 -3.716 1.00 64.42 C ATOM 0 H ALA A 568 -3.365 -3.695 -4.633 1.00 32.43 H new ATOM 0 HA ALA A 568 -6.040 -2.576 -4.770 1.00 61.04 H new ATOM 0 HB1 ALA A 568 -6.544 -4.392 -3.170 1.00 64.42 H new ATOM 0 HB2 ALA A 568 -5.695 -4.999 -4.611 1.00 64.42 H new ATOM 0 HB3 ALA A 568 -4.811 -4.785 -3.082 1.00 64.42 H new ATOM 438 N VAL A 569 -4.253 -2.345 -1.993 1.00 43.22 N ATOM 439 CA VAL A 569 -4.090 -1.564 -0.772 1.00 71.43 C ATOM 440 C VAL A 569 -3.968 -0.078 -1.084 1.00 13.25 C ATOM 441 O VAL A 569 -4.416 0.767 -0.309 1.00 12.42 O ATOM 442 CB VAL A 569 -2.850 -2.016 0.021 1.00 52.40 C ATOM 443 CG1 VAL A 569 -2.782 -1.298 1.361 1.00 53.33 C ATOM 444 CG2 VAL A 569 -2.861 -3.524 0.215 1.00 13.05 C ATOM 0 H VAL A 569 -3.587 -3.111 -2.095 1.00 43.22 H new ATOM 0 HA VAL A 569 -4.980 -1.733 -0.166 1.00 71.43 H new ATOM 0 HB VAL A 569 -1.960 -1.754 -0.551 1.00 52.40 H new ATOM 0 HG11 VAL A 569 -1.899 -1.630 1.907 1.00 53.33 H new ATOM 0 HG12 VAL A 569 -2.722 -0.222 1.195 1.00 53.33 H new ATOM 0 HG13 VAL A 569 -3.676 -1.526 1.942 1.00 53.33 H new ATOM 0 HG21 VAL A 569 -1.977 -3.825 0.777 1.00 13.05 H new ATOM 0 HG22 VAL A 569 -3.757 -3.814 0.764 1.00 13.05 H new ATOM 0 HG23 VAL A 569 -2.857 -4.016 -0.758 1.00 13.05 H new ATOM 454 N MET A 570 -3.359 0.236 -2.222 1.00 63.32 N ATOM 455 CA MET A 570 -3.180 1.622 -2.636 1.00 41.21 C ATOM 456 C MET A 570 -4.522 2.341 -2.727 1.00 34.11 C ATOM 457 O MET A 570 -4.596 3.560 -2.577 1.00 4.33 O ATOM 458 CB MET A 570 -2.463 1.685 -3.986 1.00 44.13 C ATOM 459 CG MET A 570 -0.950 1.573 -3.877 1.00 75.13 C ATOM 460 SD MET A 570 -0.090 2.821 -4.854 1.00 3.02 S ATOM 461 CE MET A 570 1.582 2.635 -4.241 1.00 4.45 C ATOM 0 H MET A 570 -2.981 -0.451 -2.874 1.00 63.32 H new ATOM 0 HA MET A 570 -2.570 2.123 -1.884 1.00 41.21 H new ATOM 0 HB2 MET A 570 -2.834 0.882 -4.623 1.00 44.13 H new ATOM 0 HB3 MET A 570 -2.715 2.624 -4.478 1.00 44.13 H new ATOM 0 HG2 MET A 570 -0.657 1.670 -2.832 1.00 75.13 H new ATOM 0 HG3 MET A 570 -0.638 0.581 -4.205 1.00 75.13 H new ATOM 0 HE1 MET A 570 1.884 3.546 -3.725 1.00 4.45 H new ATOM 0 HE2 MET A 570 1.624 1.794 -3.548 1.00 4.45 H new ATOM 0 HE3 MET A 570 2.257 2.451 -5.076 1.00 4.45 H new ATOM 471 N ARG A 571 -5.582 1.577 -2.972 1.00 72.42 N ATOM 472 CA ARG A 571 -6.921 2.142 -3.084 1.00 62.33 C ATOM 473 C ARG A 571 -7.487 2.476 -1.708 1.00 24.35 C ATOM 474 O ARG A 571 -8.437 3.249 -1.587 1.00 12.31 O ATOM 475 CB ARG A 571 -7.851 1.164 -3.806 1.00 31.11 C ATOM 476 CG ARG A 571 -9.193 1.769 -4.188 1.00 3.12 C ATOM 477 CD ARG A 571 -10.342 0.836 -3.843 1.00 31.31 C ATOM 478 NE ARG A 571 -11.545 1.142 -4.615 1.00 22.42 N ATOM 479 CZ ARG A 571 -12.545 0.285 -4.787 1.00 33.54 C ATOM 480 NH1 ARG A 571 -12.488 -0.924 -4.243 1.00 51.41 N ATOM 481 NH2 ARG A 571 -13.606 0.636 -5.502 1.00 32.32 N ATOM 0 H ARG A 571 -5.539 0.566 -3.097 1.00 72.42 H new ATOM 0 HA ARG A 571 -6.852 3.063 -3.663 1.00 62.33 H new ATOM 0 HB2 ARG A 571 -7.355 0.802 -4.707 1.00 31.11 H new ATOM 0 HB3 ARG A 571 -8.021 0.298 -3.166 1.00 31.11 H new ATOM 0 HG2 ARG A 571 -9.326 2.719 -3.670 1.00 3.12 H new ATOM 0 HG3 ARG A 571 -9.206 1.984 -5.256 1.00 3.12 H new ATOM 0 HD2 ARG A 571 -10.042 -0.195 -4.032 1.00 31.31 H new ATOM 0 HD3 ARG A 571 -10.565 0.913 -2.779 1.00 31.31 H new ATOM 0 HE ARG A 571 -11.621 2.064 -5.045 1.00 22.42 H new ATOM 0 HH11 ARG A 571 -11.675 -1.197 -3.691 1.00 51.41 H new ATOM 0 HH12 ARG A 571 -13.257 -1.580 -4.377 1.00 51.41 H new ATOM 0 HH21 ARG A 571 -13.654 1.565 -5.920 1.00 32.32 H new ATOM 0 HH22 ARG A 571 -14.373 -0.023 -5.633 1.00 32.32 H new ATOM 495 N ARG A 572 -6.897 1.888 -0.672 1.00 30.44 N ATOM 496 CA ARG A 572 -7.342 2.121 0.697 1.00 53.15 C ATOM 497 C ARG A 572 -6.690 3.374 1.274 1.00 24.44 C ATOM 498 O ARG A 572 -7.351 4.193 1.913 1.00 63.44 O ATOM 499 CB ARG A 572 -7.019 0.912 1.575 1.00 64.33 C ATOM 500 CG ARG A 572 -7.578 1.015 2.985 1.00 41.33 C ATOM 501 CD ARG A 572 -7.520 -0.322 3.706 1.00 42.11 C ATOM 502 NE ARG A 572 -8.435 -1.299 3.122 1.00 15.34 N ATOM 503 CZ ARG A 572 -8.857 -2.384 3.762 1.00 34.42 C ATOM 504 NH1 ARG A 572 -8.449 -2.630 4.999 1.00 40.01 N ATOM 505 NH2 ARG A 572 -9.690 -3.226 3.164 1.00 13.00 N ATOM 0 H ARG A 572 -6.109 1.246 -0.755 1.00 30.44 H new ATOM 0 HA ARG A 572 -8.422 2.269 0.681 1.00 53.15 H new ATOM 0 HB2 ARG A 572 -7.415 0.014 1.101 1.00 64.33 H new ATOM 0 HB3 ARG A 572 -5.937 0.793 1.630 1.00 64.33 H new ATOM 0 HG2 ARG A 572 -7.013 1.758 3.548 1.00 41.33 H new ATOM 0 HG3 ARG A 572 -8.610 1.363 2.944 1.00 41.33 H new ATOM 0 HD2 ARG A 572 -6.502 -0.711 3.668 1.00 42.11 H new ATOM 0 HD3 ARG A 572 -7.767 -0.178 4.758 1.00 42.11 H new ATOM 0 HE ARG A 572 -8.768 -1.140 2.171 1.00 15.34 H new ATOM 0 HH11 ARG A 572 -7.809 -1.985 5.463 1.00 40.01 H new ATOM 0 HH12 ARG A 572 -8.775 -3.464 5.487 1.00 40.01 H new ATOM 0 HH21 ARG A 572 -10.007 -3.040 2.212 1.00 13.00 H new ATOM 0 HH22 ARG A 572 -10.014 -4.059 3.656 1.00 13.00 H new ATOM 519 N PHE A 573 -5.388 3.514 1.048 1.00 70.42 N ATOM 520 CA PHE A 573 -4.645 4.665 1.547 1.00 42.14 C ATOM 521 C PHE A 573 -4.143 5.530 0.394 1.00 30.14 C ATOM 522 O PHE A 573 -2.957 5.538 0.063 1.00 44.43 O ATOM 523 CB PHE A 573 -3.464 4.204 2.405 1.00 14.10 C ATOM 524 CG PHE A 573 -3.880 3.541 3.687 1.00 64.01 C ATOM 525 CD1 PHE A 573 -4.339 2.234 3.690 1.00 22.34 C ATOM 526 CD2 PHE A 573 -3.809 4.225 4.891 1.00 54.15 C ATOM 527 CE1 PHE A 573 -4.721 1.621 4.869 1.00 53.40 C ATOM 528 CE2 PHE A 573 -4.191 3.618 6.073 1.00 61.43 C ATOM 529 CZ PHE A 573 -4.646 2.314 6.062 1.00 71.43 C ATOM 0 H PHE A 573 -4.826 2.845 0.523 1.00 70.42 H new ATOM 0 HA PHE A 573 -5.319 5.263 2.160 1.00 42.14 H new ATOM 0 HB2 PHE A 573 -2.854 3.510 1.827 1.00 14.10 H new ATOM 0 HB3 PHE A 573 -2.836 5.064 2.637 1.00 14.10 H new ATOM 0 HD1 PHE A 573 -4.399 1.687 2.760 1.00 22.34 H new ATOM 0 HD2 PHE A 573 -3.451 5.244 4.906 1.00 54.15 H new ATOM 0 HE1 PHE A 573 -5.078 0.602 4.857 1.00 53.40 H new ATOM 0 HE2 PHE A 573 -4.134 4.163 7.004 1.00 61.43 H new ATOM 0 HZ PHE A 573 -4.943 1.837 6.984 1.00 71.43 H new ATOM 539 N PRO A 574 -5.066 6.275 -0.232 1.00 21.34 N ATOM 540 CA PRO A 574 -4.741 7.157 -1.357 1.00 35.13 C ATOM 541 C PRO A 574 -3.916 8.365 -0.926 1.00 71.24 C ATOM 542 O PRO A 574 -3.354 9.072 -1.763 1.00 2.05 O ATOM 543 CB PRO A 574 -6.114 7.601 -1.866 1.00 74.20 C ATOM 544 CG PRO A 574 -7.015 7.479 -0.686 1.00 0.13 C ATOM 545 CD PRO A 574 -6.497 6.314 0.110 1.00 31.23 C ATOM 0 HA PRO A 574 -4.135 6.653 -2.109 1.00 35.13 H new ATOM 0 HB2 PRO A 574 -6.086 8.625 -2.238 1.00 74.20 H new ATOM 0 HB3 PRO A 574 -6.453 6.972 -2.689 1.00 74.20 H new ATOM 0 HG2 PRO A 574 -7.006 8.393 -0.092 1.00 0.13 H new ATOM 0 HG3 PRO A 574 -8.046 7.311 -0.998 1.00 0.13 H new ATOM 0 HD2 PRO A 574 -6.651 6.458 1.179 1.00 31.23 H new ATOM 0 HD3 PRO A 574 -7.000 5.386 -0.162 1.00 31.23 H new ATOM 553 N GLN A 575 -3.848 8.595 0.380 1.00 14.05 N ATOM 554 CA GLN A 575 -3.092 9.718 0.920 1.00 25.35 C ATOM 555 C GLN A 575 -1.887 9.230 1.718 1.00 22.50 C ATOM 556 O GLN A 575 -0.983 10.005 2.034 1.00 31.45 O ATOM 557 CB GLN A 575 -3.988 10.585 1.807 1.00 52.31 C ATOM 558 CG GLN A 575 -4.317 9.948 3.146 1.00 30.35 C ATOM 559 CD GLN A 575 -5.209 10.823 4.006 1.00 70.12 C ATOM 560 OE1 GLN A 575 -6.436 10.741 3.932 1.00 45.14 O ATOM 561 NE2 GLN A 575 -4.596 11.667 4.827 1.00 3.23 N ATOM 0 H GLN A 575 -4.308 8.018 1.085 1.00 14.05 H new ATOM 0 HA GLN A 575 -2.733 10.317 0.083 1.00 25.35 H new ATOM 0 HB2 GLN A 575 -3.496 11.542 1.980 1.00 52.31 H new ATOM 0 HB3 GLN A 575 -4.916 10.795 1.276 1.00 52.31 H new ATOM 0 HG2 GLN A 575 -4.808 8.990 2.977 1.00 30.35 H new ATOM 0 HG3 GLN A 575 -3.391 9.741 3.683 1.00 30.35 H new ATOM 0 HE21 GLN A 575 -3.577 11.701 4.855 1.00 3.23 H new ATOM 0 HE22 GLN A 575 -5.144 12.281 5.429 1.00 3.23 H new ATOM 570 N LEU A 576 -1.880 7.941 2.040 1.00 71.04 N ATOM 571 CA LEU A 576 -0.786 7.349 2.801 1.00 2.21 C ATOM 572 C LEU A 576 -0.112 6.233 2.009 1.00 0.30 C ATOM 573 O LEU A 576 -0.708 5.182 1.766 1.00 24.24 O ATOM 574 CB LEU A 576 -1.302 6.803 4.134 1.00 50.32 C ATOM 575 CG LEU A 576 -0.735 7.462 5.392 1.00 33.43 C ATOM 576 CD1 LEU A 576 -1.238 6.749 6.639 1.00 63.22 C ATOM 577 CD2 LEU A 576 0.785 7.465 5.355 1.00 44.43 C ATOM 0 H LEU A 576 -2.620 7.286 1.786 1.00 71.04 H new ATOM 0 HA LEU A 576 -0.049 8.128 2.995 1.00 2.21 H new ATOM 0 HB2 LEU A 576 -2.387 6.907 4.151 1.00 50.32 H new ATOM 0 HB3 LEU A 576 -1.083 5.736 4.176 1.00 50.32 H new ATOM 0 HG LEU A 576 -1.079 8.496 5.424 1.00 33.43 H new ATOM 0 HD11 LEU A 576 -0.825 7.231 7.525 1.00 63.22 H new ATOM 0 HD12 LEU A 576 -2.326 6.799 6.673 1.00 63.22 H new ATOM 0 HD13 LEU A 576 -0.924 5.706 6.613 1.00 63.22 H new ATOM 0 HD21 LEU A 576 1.170 7.938 6.258 1.00 44.43 H new ATOM 0 HD22 LEU A 576 1.150 6.439 5.299 1.00 44.43 H new ATOM 0 HD23 LEU A 576 1.127 8.020 4.481 1.00 44.43 H new ATOM 589 N LEU A 577 1.133 6.467 1.609 1.00 20.10 N ATOM 590 CA LEU A 577 1.889 5.481 0.845 1.00 31.43 C ATOM 591 C LEU A 577 3.238 5.201 1.502 1.00 10.11 C ATOM 592 O LEU A 577 4.202 5.938 1.299 1.00 43.21 O ATOM 593 CB LEU A 577 2.099 5.969 -0.590 1.00 30.55 C ATOM 594 CG LEU A 577 0.888 5.864 -1.517 1.00 41.31 C ATOM 595 CD1 LEU A 577 0.359 4.439 -1.547 1.00 23.53 C ATOM 596 CD2 LEU A 577 -0.203 6.831 -1.080 1.00 21.14 C ATOM 0 H LEU A 577 1.640 7.331 1.801 1.00 20.10 H new ATOM 0 HA LEU A 577 1.315 4.555 0.826 1.00 31.43 H new ATOM 0 HB2 LEU A 577 2.416 7.011 -0.556 1.00 30.55 H new ATOM 0 HB3 LEU A 577 2.919 5.401 -1.030 1.00 30.55 H new ATOM 0 HG LEU A 577 1.203 6.133 -2.525 1.00 41.31 H new ATOM 0 HD11 LEU A 577 -0.503 4.385 -2.212 1.00 23.53 H new ATOM 0 HD12 LEU A 577 1.139 3.769 -1.908 1.00 23.53 H new ATOM 0 HD13 LEU A 577 0.061 4.140 -0.542 1.00 23.53 H new ATOM 0 HD21 LEU A 577 -1.057 6.743 -1.751 1.00 21.14 H new ATOM 0 HD22 LEU A 577 -0.514 6.593 -0.063 1.00 21.14 H new ATOM 0 HD23 LEU A 577 0.180 7.851 -1.113 1.00 21.14 H new ATOM 608 N ASP A 578 3.297 4.130 2.287 1.00 45.40 N ATOM 609 CA ASP A 578 4.528 3.751 2.970 1.00 12.45 C ATOM 610 C ASP A 578 4.858 2.284 2.721 1.00 63.42 C ATOM 611 O ASP A 578 3.976 1.448 2.522 1.00 31.15 O ATOM 612 CB ASP A 578 4.402 4.010 4.473 1.00 44.34 C ATOM 613 CG ASP A 578 5.089 5.293 4.899 1.00 54.43 C ATOM 614 OD1 ASP A 578 5.880 5.252 5.864 1.00 52.11 O ATOM 615 OD2 ASP A 578 4.835 6.339 4.266 1.00 34.01 O ATOM 0 H ASP A 578 2.507 3.510 2.466 1.00 45.40 H new ATOM 0 HA ASP A 578 5.339 4.360 2.570 1.00 12.45 H new ATOM 0 HB2 ASP A 578 3.347 4.059 4.743 1.00 44.34 H new ATOM 0 HB3 ASP A 578 4.833 3.172 5.021 1.00 44.34 H new ATOM 621 N PRO A 579 6.160 1.960 2.727 1.00 21.02 N ATOM 622 CA PRO A 579 6.637 0.592 2.502 1.00 14.11 C ATOM 623 C PRO A 579 6.299 -0.339 3.662 1.00 10.44 C ATOM 624 O PRO A 579 5.807 -1.448 3.457 1.00 13.12 O ATOM 625 CB PRO A 579 8.153 0.761 2.377 1.00 14.33 C ATOM 626 CG PRO A 579 8.459 2.007 3.136 1.00 64.42 C ATOM 627 CD PRO A 579 7.266 2.904 2.957 1.00 60.12 C ATOM 0 HA PRO A 579 6.171 0.137 1.628 1.00 14.11 H new ATOM 0 HB2 PRO A 579 8.683 -0.096 2.793 1.00 14.33 H new ATOM 0 HB3 PRO A 579 8.457 0.848 1.334 1.00 14.33 H new ATOM 0 HG2 PRO A 579 8.629 1.790 4.190 1.00 64.42 H new ATOM 0 HG3 PRO A 579 9.364 2.482 2.758 1.00 64.42 H new ATOM 0 HD2 PRO A 579 7.091 3.521 3.839 1.00 60.12 H new ATOM 0 HD3 PRO A 579 7.397 3.583 2.114 1.00 60.12 H new ATOM 635 N GLN A 580 6.564 0.122 4.880 1.00 24.55 N ATOM 636 CA GLN A 580 6.289 -0.670 6.074 1.00 53.02 C ATOM 637 C GLN A 580 4.813 -0.588 6.451 1.00 72.44 C ATOM 638 O GLN A 580 4.159 -1.610 6.659 1.00 22.23 O ATOM 639 CB GLN A 580 7.153 -0.192 7.241 1.00 74.44 C ATOM 640 CG GLN A 580 8.606 -0.626 7.140 1.00 60.15 C ATOM 641 CD GLN A 580 9.574 0.491 7.476 1.00 63.34 C ATOM 642 OE1 GLN A 580 10.443 0.337 8.335 1.00 63.05 O ATOM 643 NE2 GLN A 580 9.429 1.624 6.800 1.00 53.42 N ATOM 0 H GLN A 580 6.969 1.040 5.066 1.00 24.55 H new ATOM 0 HA GLN A 580 6.533 -1.709 5.854 1.00 53.02 H new ATOM 0 HB2 GLN A 580 7.110 0.896 7.292 1.00 74.44 H new ATOM 0 HB3 GLN A 580 6.733 -0.572 8.172 1.00 74.44 H new ATOM 0 HG2 GLN A 580 8.778 -1.465 7.814 1.00 60.15 H new ATOM 0 HG3 GLN A 580 8.805 -0.982 6.129 1.00 60.15 H new ATOM 0 HE21 GLN A 580 8.695 1.708 6.097 1.00 53.42 H new ATOM 0 HE22 GLN A 580 10.052 2.411 6.984 1.00 53.42 H new ATOM 652 N GLN A 581 4.296 0.633 6.538 1.00 72.14 N ATOM 653 CA GLN A 581 2.898 0.847 6.891 1.00 22.35 C ATOM 654 C GLN A 581 1.982 -0.031 6.045 1.00 74.24 C ATOM 655 O GLN A 581 1.109 -0.724 6.569 1.00 24.33 O ATOM 656 CB GLN A 581 2.524 2.318 6.711 1.00 13.22 C ATOM 657 CG GLN A 581 1.787 2.909 7.902 1.00 50.42 C ATOM 658 CD GLN A 581 1.698 4.422 7.842 1.00 71.22 C ATOM 659 OE1 GLN A 581 0.619 4.998 7.985 1.00 65.23 O ATOM 660 NE2 GLN A 581 2.834 5.074 7.629 1.00 45.04 N ATOM 0 H GLN A 581 4.824 1.489 6.369 1.00 72.14 H new ATOM 0 HA GLN A 581 2.768 0.572 7.938 1.00 22.35 H new ATOM 0 HB2 GLN A 581 3.431 2.896 6.533 1.00 13.22 H new ATOM 0 HB3 GLN A 581 1.901 2.420 5.822 1.00 13.22 H new ATOM 0 HG2 GLN A 581 0.781 2.491 7.946 1.00 50.42 H new ATOM 0 HG3 GLN A 581 2.294 2.615 8.821 1.00 50.42 H new ATOM 0 HE21 GLN A 581 3.706 4.556 7.516 1.00 45.04 H new ATOM 0 HE22 GLN A 581 2.836 6.093 7.578 1.00 45.04 H new ATOM 669 N LEU A 582 2.184 0.004 4.732 1.00 65.00 N ATOM 670 CA LEU A 582 1.376 -0.789 3.812 1.00 43.44 C ATOM 671 C LEU A 582 1.342 -2.253 4.238 1.00 23.02 C ATOM 672 O LEU A 582 0.345 -2.945 4.038 1.00 21.04 O ATOM 673 CB LEU A 582 1.926 -0.672 2.389 1.00 24.30 C ATOM 674 CG LEU A 582 1.426 0.517 1.570 1.00 34.03 C ATOM 675 CD1 LEU A 582 2.263 0.692 0.314 1.00 3.11 C ATOM 676 CD2 LEU A 582 -0.044 0.339 1.214 1.00 63.22 C ATOM 0 H LEU A 582 2.900 0.573 4.281 1.00 65.00 H new ATOM 0 HA LEU A 582 0.358 -0.401 3.835 1.00 43.44 H new ATOM 0 HB2 LEU A 582 3.013 -0.617 2.445 1.00 24.30 H new ATOM 0 HB3 LEU A 582 1.681 -1.587 1.850 1.00 24.30 H new ATOM 0 HG LEU A 582 1.527 1.418 2.176 1.00 34.03 H new ATOM 0 HD11 LEU A 582 1.891 1.544 -0.255 1.00 3.11 H new ATOM 0 HD12 LEU A 582 3.303 0.867 0.591 1.00 3.11 H new ATOM 0 HD13 LEU A 582 2.197 -0.209 -0.296 1.00 3.11 H new ATOM 0 HD21 LEU A 582 -0.383 1.195 0.631 1.00 63.22 H new ATOM 0 HD22 LEU A 582 -0.169 -0.572 0.628 1.00 63.22 H new ATOM 0 HD23 LEU A 582 -0.633 0.266 2.128 1.00 63.22 H new ATOM 688 N ALA A 583 2.439 -2.717 4.829 1.00 24.32 N ATOM 689 CA ALA A 583 2.534 -4.097 5.287 1.00 32.55 C ATOM 690 C ALA A 583 1.469 -4.401 6.336 1.00 4.11 C ATOM 691 O ALA A 583 0.731 -5.379 6.221 1.00 64.34 O ATOM 692 CB ALA A 583 3.922 -4.374 5.846 1.00 1.10 C ATOM 0 H ALA A 583 3.274 -2.157 5.001 1.00 24.32 H new ATOM 0 HA ALA A 583 2.362 -4.750 4.432 1.00 32.55 H new ATOM 0 HB1 ALA A 583 3.978 -5.409 6.184 1.00 1.10 H new ATOM 0 HB2 ALA A 583 4.668 -4.205 5.069 1.00 1.10 H new ATOM 0 HB3 ALA A 583 4.116 -3.707 6.686 1.00 1.10 H new ATOM 698 N ALA A 584 1.396 -3.556 7.361 1.00 74.55 N ATOM 699 CA ALA A 584 0.421 -3.735 8.429 1.00 41.51 C ATOM 700 C ALA A 584 -0.992 -3.858 7.869 1.00 52.34 C ATOM 701 O ALA A 584 -1.818 -4.597 8.401 1.00 62.41 O ATOM 702 CB ALA A 584 0.501 -2.578 9.414 1.00 30.42 C ATOM 0 H ALA A 584 2.000 -2.742 7.473 1.00 74.55 H new ATOM 0 HA ALA A 584 0.658 -4.662 8.952 1.00 41.51 H new ATOM 0 HB1 ALA A 584 -0.233 -2.724 10.207 1.00 30.42 H new ATOM 0 HB2 ALA A 584 1.500 -2.537 9.847 1.00 30.42 H new ATOM 0 HB3 ALA A 584 0.292 -1.643 8.894 1.00 30.42 H new ATOM 708 N GLU A 585 -1.261 -3.127 6.791 1.00 72.03 N ATOM 709 CA GLU A 585 -2.576 -3.154 6.160 1.00 33.43 C ATOM 710 C GLU A 585 -2.766 -4.435 5.354 1.00 73.13 C ATOM 711 O GLU A 585 -3.803 -5.094 5.450 1.00 2.41 O ATOM 712 CB GLU A 585 -2.755 -1.936 5.252 1.00 50.34 C ATOM 713 CG GLU A 585 -2.561 -0.610 5.967 1.00 4.34 C ATOM 714 CD GLU A 585 -1.867 0.424 5.101 1.00 2.20 C ATOM 715 OE1 GLU A 585 -2.070 0.397 3.869 1.00 43.13 O ATOM 716 OE2 GLU A 585 -1.122 1.260 5.654 1.00 25.34 O ATOM 0 H GLU A 585 -0.587 -2.510 6.337 1.00 72.03 H new ATOM 0 HA GLU A 585 -3.329 -3.125 6.947 1.00 33.43 H new ATOM 0 HB2 GLU A 585 -2.046 -2.001 4.427 1.00 50.34 H new ATOM 0 HB3 GLU A 585 -3.754 -1.962 4.817 1.00 50.34 H new ATOM 0 HG2 GLU A 585 -3.532 -0.225 6.279 1.00 4.34 H new ATOM 0 HG3 GLU A 585 -1.976 -0.772 6.872 1.00 4.34 H new ATOM 724 N ILE A 586 -1.759 -4.783 4.559 1.00 1.05 N ATOM 725 CA ILE A 586 -1.815 -5.984 3.738 1.00 70.52 C ATOM 726 C ILE A 586 -1.966 -7.234 4.599 1.00 5.10 C ATOM 727 O ILE A 586 -2.833 -8.072 4.351 1.00 54.34 O ATOM 728 CB ILE A 586 -0.555 -6.127 2.863 1.00 72.31 C ATOM 729 CG1 ILE A 586 -0.424 -4.929 1.920 1.00 74.41 C ATOM 730 CG2 ILE A 586 -0.603 -7.427 2.073 1.00 43.23 C ATOM 731 CD1 ILE A 586 1.004 -4.622 1.528 1.00 2.12 C ATOM 0 H ILE A 586 -0.895 -4.249 4.467 1.00 1.05 H new ATOM 0 HA ILE A 586 -2.687 -5.883 3.092 1.00 70.52 H new ATOM 0 HB ILE A 586 0.320 -6.152 3.513 1.00 72.31 H new ATOM 0 HG12 ILE A 586 -1.006 -5.121 1.019 1.00 74.41 H new ATOM 0 HG13 ILE A 586 -0.858 -4.051 2.399 1.00 74.41 H new ATOM 0 HG21 ILE A 586 0.294 -7.513 1.460 1.00 43.23 H new ATOM 0 HG22 ILE A 586 -0.654 -8.270 2.762 1.00 43.23 H new ATOM 0 HG23 ILE A 586 -1.483 -7.430 1.430 1.00 43.23 H new ATOM 0 HD11 ILE A 586 1.021 -3.762 0.859 1.00 2.12 H new ATOM 0 HD12 ILE A 586 1.587 -4.398 2.422 1.00 2.12 H new ATOM 0 HD13 ILE A 586 1.435 -5.485 1.020 1.00 2.12 H new ATOM 743 N LEU A 587 -1.116 -7.352 5.613 1.00 12.45 N ATOM 744 CA LEU A 587 -1.155 -8.498 6.515 1.00 32.13 C ATOM 745 C LEU A 587 -2.562 -8.709 7.068 1.00 71.22 C ATOM 746 O LEU A 587 -2.994 -9.842 7.276 1.00 11.34 O ATOM 747 CB LEU A 587 -0.167 -8.301 7.666 1.00 53.03 C ATOM 748 CG LEU A 587 1.251 -8.822 7.430 1.00 34.13 C ATOM 749 CD1 LEU A 587 2.205 -8.265 8.475 1.00 15.25 C ATOM 750 CD2 LEU A 587 1.268 -10.344 7.446 1.00 45.43 C ATOM 0 H LEU A 587 -0.391 -6.668 5.831 1.00 12.45 H new ATOM 0 HA LEU A 587 -0.870 -9.384 5.948 1.00 32.13 H new ATOM 0 HB2 LEU A 587 -0.109 -7.236 7.890 1.00 53.03 H new ATOM 0 HB3 LEU A 587 -0.570 -8.791 8.552 1.00 53.03 H new ATOM 0 HG LEU A 587 1.584 -8.485 6.448 1.00 34.13 H new ATOM 0 HD11 LEU A 587 3.209 -8.647 8.291 1.00 15.25 H new ATOM 0 HD12 LEU A 587 2.214 -7.177 8.416 1.00 15.25 H new ATOM 0 HD13 LEU A 587 1.876 -8.572 9.468 1.00 15.25 H new ATOM 0 HD21 LEU A 587 2.285 -10.698 7.277 1.00 45.43 H new ATOM 0 HD22 LEU A 587 0.916 -10.702 8.413 1.00 45.43 H new ATOM 0 HD23 LEU A 587 0.616 -10.723 6.659 1.00 45.43 H new