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 79:sc= 0.565 USER MOD Single : A 556 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 558 CYS SG : rot 61:sc= 0.251 USER MOD Single : A 564 HIS : no HD1:sc= -1.59 K(o=-1.6,f=-2.7!) USER MOD Single : A 570 MET CE :methyl -117:sc= -3.36! (180deg=-3.85!) USER MOD Single : A 575 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 580 GLN : amide:sc= -0.229 X(o=-0.23,f=-0.052) USER MOD Single : A 581 GLN : amide:sc= -4.42! C(o=-4.4!,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 548 5.983 11.819 -5.679 1.00 41.32 N ATOM 107 CA LYS A 548 7.349 11.496 -5.286 1.00 60.02 C ATOM 108 C LYS A 548 7.368 10.365 -4.264 1.00 33.32 C ATOM 109 O LYS A 548 8.337 9.611 -4.177 1.00 73.52 O ATOM 110 CB LYS A 548 8.041 12.732 -4.708 1.00 2.53 C ATOM 111 CG LYS A 548 7.908 13.968 -5.580 1.00 41.23 C ATOM 112 CD LYS A 548 9.199 14.768 -5.615 1.00 45.52 C ATOM 113 CE LYS A 548 10.187 14.188 -6.616 1.00 73.03 C ATOM 114 NZ LYS A 548 11.548 14.771 -6.454 1.00 32.34 N ATOM 0 HA LYS A 548 7.888 11.168 -6.175 1.00 60.02 H new ATOM 0 HB2 LYS A 548 7.623 12.945 -3.724 1.00 2.53 H new ATOM 0 HB3 LYS A 548 9.099 12.512 -4.564 1.00 2.53 H new ATOM 0 HG2 LYS A 548 7.635 13.672 -6.593 1.00 41.23 H new ATOM 0 HG3 LYS A 548 7.100 14.595 -5.203 1.00 41.23 H new ATOM 0 HD2 LYS A 548 8.980 15.803 -5.877 1.00 45.52 H new ATOM 0 HD3 LYS A 548 9.649 14.778 -4.622 1.00 45.52 H new ATOM 0 HE2 LYS A 548 10.238 13.106 -6.491 1.00 73.03 H new ATOM 0 HE3 LYS A 548 9.830 14.375 -7.629 1.00 73.03 H new ATOM 0 HZ1 LYS A 548 12.192 14.350 -7.154 1.00 32.34 H new ATOM 0 HZ2 LYS A 548 11.504 15.800 -6.598 1.00 32.34 H new ATOM 0 HZ3 LYS A 548 11.900 14.571 -5.496 1.00 32.34 H new ATOM 128 N GLU A 549 6.291 10.252 -3.492 1.00 60.34 N ATOM 129 CA GLU A 549 6.186 9.211 -2.476 1.00 72.12 C ATOM 130 C GLU A 549 5.771 7.882 -3.101 1.00 34.32 C ATOM 131 O GLU A 549 6.473 6.879 -2.975 1.00 1.11 O ATOM 132 CB GLU A 549 5.177 9.619 -1.400 1.00 21.30 C ATOM 133 CG GLU A 549 5.819 10.223 -0.162 1.00 62.43 C ATOM 134 CD GLU A 549 6.873 9.319 0.449 1.00 52.35 C ATOM 135 OE1 GLU A 549 8.000 9.801 0.688 1.00 74.14 O ATOM 136 OE2 GLU A 549 6.571 8.132 0.686 1.00 74.41 O ATOM 0 H GLU A 549 5.480 10.868 -3.551 1.00 60.34 H new ATOM 0 HA GLU A 549 7.166 9.086 -2.016 1.00 72.12 H new ATOM 0 HB2 GLU A 549 4.477 10.339 -1.824 1.00 21.30 H new ATOM 0 HB3 GLU A 549 4.596 8.744 -1.108 1.00 21.30 H new ATOM 0 HG2 GLU A 549 6.273 11.179 -0.422 1.00 62.43 H new ATOM 0 HG3 GLU A 549 5.047 10.428 0.580 1.00 62.43 H new ATOM 144 N ARG A 550 4.624 7.883 -3.773 1.00 33.44 N ATOM 145 CA ARG A 550 4.113 6.677 -4.415 1.00 25.32 C ATOM 146 C ARG A 550 5.119 6.133 -5.425 1.00 63.44 C ATOM 147 O ARG A 550 5.123 4.941 -5.731 1.00 72.23 O ATOM 148 CB ARG A 550 2.783 6.968 -5.111 1.00 12.22 C ATOM 149 CG ARG A 550 1.827 5.787 -5.115 1.00 34.14 C ATOM 150 CD ARG A 550 0.386 6.237 -5.305 1.00 31.15 C ATOM 151 NE ARG A 550 -0.093 5.984 -6.661 1.00 23.04 N ATOM 152 CZ ARG A 550 0.104 6.818 -7.676 1.00 73.01 C ATOM 153 NH1 ARG A 550 0.767 7.951 -7.490 1.00 33.31 N ATOM 154 NH2 ARG A 550 -0.362 6.518 -8.882 1.00 73.41 N ATOM 0 H ARG A 550 4.031 8.705 -3.887 1.00 33.44 H new ATOM 0 HA ARG A 550 3.954 5.924 -3.643 1.00 25.32 H new ATOM 0 HB2 ARG A 550 2.302 7.813 -4.618 1.00 12.22 H new ATOM 0 HB3 ARG A 550 2.979 7.269 -6.140 1.00 12.22 H new ATOM 0 HG2 ARG A 550 2.102 5.097 -5.913 1.00 34.14 H new ATOM 0 HG3 ARG A 550 1.918 5.241 -4.176 1.00 34.14 H new ATOM 0 HD2 ARG A 550 -0.253 5.716 -4.592 1.00 31.15 H new ATOM 0 HD3 ARG A 550 0.307 7.302 -5.086 1.00 31.15 H new ATOM 0 HE ARG A 550 -0.606 5.121 -6.838 1.00 23.04 H new ATOM 0 HH11 ARG A 550 1.128 8.185 -6.565 1.00 33.31 H new ATOM 0 HH12 ARG A 550 0.916 8.589 -8.272 1.00 33.31 H new ATOM 0 HH21 ARG A 550 -0.872 5.647 -9.030 1.00 73.41 H new ATOM 0 HH22 ARG A 550 -0.211 7.159 -9.661 1.00 73.41 H new ATOM 168 N ALA A 551 5.970 7.014 -5.939 1.00 40.14 N ATOM 169 CA ALA A 551 6.981 6.621 -6.914 1.00 22.31 C ATOM 170 C ALA A 551 8.072 5.778 -6.263 1.00 33.10 C ATOM 171 O ALA A 551 8.389 4.686 -6.733 1.00 24.10 O ATOM 172 CB ALA A 551 7.586 7.852 -7.573 1.00 33.25 C ATOM 0 H ALA A 551 5.980 8.005 -5.697 1.00 40.14 H new ATOM 0 HA ALA A 551 6.496 6.014 -7.679 1.00 22.31 H new ATOM 0 HB1 ALA A 551 8.339 7.543 -8.298 1.00 33.25 H new ATOM 0 HB2 ALA A 551 6.803 8.415 -8.080 1.00 33.25 H new ATOM 0 HB3 ALA A 551 8.050 8.480 -6.813 1.00 33.25 H new ATOM 178 N GLY A 552 8.644 6.292 -5.177 1.00 55.13 N ATOM 179 CA GLY A 552 9.694 5.573 -4.481 1.00 53.21 C ATOM 180 C GLY A 552 9.156 4.432 -3.641 1.00 32.11 C ATOM 181 O GLY A 552 9.661 3.311 -3.707 1.00 23.40 O ATOM 0 H GLY A 552 8.398 7.193 -4.768 1.00 55.13 H new ATOM 0 HA2 GLY A 552 10.405 5.181 -5.208 1.00 53.21 H new ATOM 0 HA3 GLY A 552 10.241 6.265 -3.841 1.00 53.21 H new ATOM 185 N VAL A 553 8.129 4.716 -2.847 1.00 52.32 N ATOM 186 CA VAL A 553 7.522 3.704 -1.990 1.00 14.41 C ATOM 187 C VAL A 553 7.158 2.457 -2.785 1.00 21.44 C ATOM 188 O VAL A 553 7.540 1.343 -2.423 1.00 3.32 O ATOM 189 CB VAL A 553 6.258 4.244 -1.294 1.00 33.32 C ATOM 190 CG1 VAL A 553 5.612 3.159 -0.446 1.00 15.13 C ATOM 191 CG2 VAL A 553 6.594 5.464 -0.449 1.00 24.54 C ATOM 0 H VAL A 553 7.700 5.639 -2.779 1.00 52.32 H new ATOM 0 HA VAL A 553 8.262 3.444 -1.233 1.00 14.41 H new ATOM 0 HB VAL A 553 5.544 4.547 -2.060 1.00 33.32 H new ATOM 0 HG11 VAL A 553 4.721 3.558 0.038 1.00 15.13 H new ATOM 0 HG12 VAL A 553 5.334 2.318 -1.081 1.00 15.13 H new ATOM 0 HG13 VAL A 553 6.318 2.822 0.314 1.00 15.13 H new ATOM 0 HG21 VAL A 553 5.689 5.832 0.035 1.00 24.54 H new ATOM 0 HG22 VAL A 553 7.326 5.190 0.311 1.00 24.54 H new ATOM 0 HG23 VAL A 553 7.008 6.245 -1.086 1.00 24.54 H new ATOM 201 N TYR A 554 6.416 2.649 -3.870 1.00 43.03 N ATOM 202 CA TYR A 554 5.999 1.537 -4.717 1.00 55.45 C ATOM 203 C TYR A 554 7.192 0.671 -5.107 1.00 50.15 C ATOM 204 O TYR A 554 7.109 -0.558 -5.108 1.00 4.23 O ATOM 205 CB TYR A 554 5.302 2.061 -5.974 1.00 52.14 C ATOM 206 CG TYR A 554 4.894 0.971 -6.939 1.00 2.41 C ATOM 207 CD1 TYR A 554 3.718 0.255 -6.754 1.00 21.05 C ATOM 208 CD2 TYR A 554 5.686 0.658 -8.038 1.00 31.15 C ATOM 209 CE1 TYR A 554 3.343 -0.742 -7.632 1.00 74.15 C ATOM 210 CE2 TYR A 554 5.317 -0.337 -8.923 1.00 22.33 C ATOM 211 CZ TYR A 554 4.145 -1.034 -8.716 1.00 22.51 C ATOM 212 OH TYR A 554 3.774 -2.026 -9.594 1.00 71.14 O ATOM 0 H TYR A 554 6.091 3.563 -4.184 1.00 43.03 H new ATOM 0 HA TYR A 554 5.299 0.924 -4.150 1.00 55.45 H new ATOM 0 HB2 TYR A 554 4.417 2.625 -5.680 1.00 52.14 H new ATOM 0 HB3 TYR A 554 5.968 2.757 -6.485 1.00 52.14 H new ATOM 0 HD1 TYR A 554 3.086 0.482 -5.908 1.00 21.05 H new ATOM 0 HD2 TYR A 554 6.605 1.201 -8.203 1.00 31.15 H new ATOM 0 HE1 TYR A 554 2.427 -1.291 -7.471 1.00 74.15 H new ATOM 0 HE2 TYR A 554 5.943 -0.568 -9.772 1.00 22.33 H new ATOM 0 HH TYR A 554 4.447 -2.105 -10.302 1.00 71.14 H new ATOM 222 N THR A 555 8.303 1.321 -5.440 1.00 44.20 N ATOM 223 CA THR A 555 9.514 0.613 -5.834 1.00 21.53 C ATOM 224 C THR A 555 9.913 -0.419 -4.784 1.00 25.33 C ATOM 225 O THR A 555 10.271 -1.550 -5.114 1.00 32.22 O ATOM 226 CB THR A 555 10.688 1.585 -6.053 1.00 41.42 C ATOM 227 OG1 THR A 555 10.278 2.665 -6.900 1.00 54.13 O ATOM 228 CG2 THR A 555 11.876 0.867 -6.678 1.00 10.44 C ATOM 0 H THR A 555 8.389 2.337 -5.444 1.00 44.20 H new ATOM 0 HA THR A 555 9.292 0.106 -6.773 1.00 21.53 H new ATOM 0 HB THR A 555 10.991 1.979 -5.083 1.00 41.42 H new ATOM 0 HG1 THR A 555 9.766 3.315 -6.376 1.00 54.13 H new ATOM 0 HG21 THR A 555 12.693 1.574 -6.823 1.00 10.44 H new ATOM 0 HG22 THR A 555 12.204 0.064 -6.018 1.00 10.44 H new ATOM 0 HG23 THR A 555 11.583 0.449 -7.641 1.00 10.44 H new ATOM 236 N LYS A 556 9.849 -0.023 -3.518 1.00 1.44 N ATOM 237 CA LYS A 556 10.202 -0.912 -2.418 1.00 11.01 C ATOM 238 C LYS A 556 9.082 -1.912 -2.147 1.00 44.12 C ATOM 239 O LYS A 556 9.336 -3.056 -1.766 1.00 50.44 O ATOM 240 CB LYS A 556 10.494 -0.102 -1.153 1.00 64.10 C ATOM 241 CG LYS A 556 11.971 0.180 -0.939 1.00 23.25 C ATOM 242 CD LYS A 556 12.435 1.375 -1.754 1.00 10.21 C ATOM 243 CE LYS A 556 13.891 1.712 -1.471 1.00 34.42 C ATOM 244 NZ LYS A 556 14.322 2.948 -2.180 1.00 40.31 N ATOM 0 H LYS A 556 9.555 0.910 -3.228 1.00 1.44 H new ATOM 0 HA LYS A 556 11.098 -1.464 -2.703 1.00 11.01 H new ATOM 0 HB2 LYS A 556 9.956 0.844 -1.205 1.00 64.10 H new ATOM 0 HB3 LYS A 556 10.107 -0.642 -0.289 1.00 64.10 H new ATOM 0 HG2 LYS A 556 12.157 0.366 0.119 1.00 23.25 H new ATOM 0 HG3 LYS A 556 12.554 -0.699 -1.216 1.00 23.25 H new ATOM 0 HD2 LYS A 556 12.309 1.163 -2.816 1.00 10.21 H new ATOM 0 HD3 LYS A 556 11.810 2.238 -1.525 1.00 10.21 H new ATOM 0 HE2 LYS A 556 14.032 1.841 -0.398 1.00 34.42 H new ATOM 0 HE3 LYS A 556 14.523 0.878 -1.778 1.00 34.42 H new ATOM 0 HZ1 LYS A 556 15.320 3.144 -1.961 1.00 40.31 H new ATOM 0 HZ2 LYS A 556 14.212 2.816 -3.206 1.00 40.31 H new ATOM 0 HZ3 LYS A 556 13.736 3.749 -1.869 1.00 40.31 H new ATOM 258 N LEU A 557 7.844 -1.475 -2.346 1.00 50.01 N ATOM 259 CA LEU A 557 6.685 -2.333 -2.124 1.00 73.15 C ATOM 260 C LEU A 557 6.788 -3.611 -2.950 1.00 60.04 C ATOM 261 O LEU A 557 6.242 -4.650 -2.575 1.00 70.04 O ATOM 262 CB LEU A 557 5.398 -1.586 -2.479 1.00 53.31 C ATOM 263 CG LEU A 557 4.694 -0.874 -1.324 1.00 30.54 C ATOM 264 CD1 LEU A 557 3.646 0.093 -1.850 1.00 71.52 C ATOM 265 CD2 LEU A 557 4.062 -1.887 -0.380 1.00 34.51 C ATOM 0 H LEU A 557 7.616 -0.532 -2.661 1.00 50.01 H new ATOM 0 HA LEU A 557 6.661 -2.605 -1.069 1.00 73.15 H new ATOM 0 HB2 LEU A 557 5.630 -0.848 -3.247 1.00 53.31 H new ATOM 0 HB3 LEU A 557 4.700 -2.297 -2.921 1.00 53.31 H new ATOM 0 HG LEU A 557 5.437 -0.303 -0.768 1.00 30.54 H new ATOM 0 HD11 LEU A 557 3.156 0.590 -1.012 1.00 71.52 H new ATOM 0 HD12 LEU A 557 4.125 0.839 -2.484 1.00 71.52 H new ATOM 0 HD13 LEU A 557 2.904 -0.455 -2.431 1.00 71.52 H new ATOM 0 HD21 LEU A 557 3.565 -1.363 0.436 1.00 34.51 H new ATOM 0 HD22 LEU A 557 3.332 -2.486 -0.925 1.00 34.51 H new ATOM 0 HD23 LEU A 557 4.836 -2.539 0.025 1.00 34.51 H new ATOM 277 N CYS A 558 7.492 -3.530 -4.073 1.00 3.52 N ATOM 278 CA CYS A 558 7.669 -4.681 -4.952 1.00 4.24 C ATOM 279 C CYS A 558 8.507 -5.760 -4.271 1.00 54.52 C ATOM 280 O CYS A 558 8.459 -6.928 -4.653 1.00 41.40 O ATOM 281 CB CYS A 558 8.332 -4.252 -6.261 1.00 44.10 C ATOM 282 SG CYS A 558 7.321 -3.149 -7.274 1.00 43.52 S ATOM 0 H CYS A 558 7.950 -2.678 -4.397 1.00 3.52 H new ATOM 0 HA CYS A 558 6.685 -5.095 -5.172 1.00 4.24 H new ATOM 0 HB2 CYS A 558 9.275 -3.755 -6.032 1.00 44.10 H new ATOM 0 HB3 CYS A 558 8.573 -5.142 -6.842 1.00 44.10 H new ATOM 0 HG CYS A 558 7.081 -2.054 -6.616 1.00 43.52 H new ATOM 288 N GLY A 559 9.273 -5.358 -3.263 1.00 2.41 N ATOM 289 CA GLY A 559 10.112 -6.302 -2.547 1.00 72.04 C ATOM 290 C GLY A 559 9.500 -6.739 -1.231 1.00 75.43 C ATOM 291 O GLY A 559 10.009 -7.646 -0.572 1.00 63.12 O ATOM 0 H GLY A 559 9.328 -4.396 -2.929 1.00 2.41 H new ATOM 0 HA2 GLY A 559 10.284 -7.178 -3.173 1.00 72.04 H new ATOM 0 HA3 GLY A 559 11.085 -5.848 -2.359 1.00 72.04 H new ATOM 295 N VAL A 560 8.404 -6.093 -0.846 1.00 73.23 N ATOM 296 CA VAL A 560 7.721 -6.420 0.400 1.00 23.30 C ATOM 297 C VAL A 560 6.398 -7.129 0.133 1.00 15.43 C ATOM 298 O VAL A 560 5.922 -7.909 0.957 1.00 14.45 O ATOM 299 CB VAL A 560 7.455 -5.158 1.242 1.00 13.32 C ATOM 300 CG1 VAL A 560 6.981 -5.537 2.637 1.00 0.42 C ATOM 301 CG2 VAL A 560 8.703 -4.291 1.311 1.00 54.43 C ATOM 0 H VAL A 560 7.970 -5.340 -1.379 1.00 73.23 H new ATOM 0 HA VAL A 560 8.380 -7.086 0.956 1.00 23.30 H new ATOM 0 HB VAL A 560 6.666 -4.581 0.761 1.00 13.32 H new ATOM 0 HG11 VAL A 560 6.798 -4.633 3.217 1.00 0.42 H new ATOM 0 HG12 VAL A 560 6.059 -6.114 2.564 1.00 0.42 H new ATOM 0 HG13 VAL A 560 7.746 -6.137 3.131 1.00 0.42 H new ATOM 0 HG21 VAL A 560 8.497 -3.404 1.910 1.00 54.43 H new ATOM 0 HG22 VAL A 560 9.514 -4.857 1.768 1.00 54.43 H new ATOM 0 HG23 VAL A 560 8.993 -3.990 0.304 1.00 54.43 H new ATOM 311 N PHE A 561 5.808 -6.851 -1.025 1.00 33.12 N ATOM 312 CA PHE A 561 4.538 -7.461 -1.402 1.00 11.42 C ATOM 313 C PHE A 561 4.348 -7.430 -2.916 1.00 3.32 C ATOM 314 O PHE A 561 4.982 -6.654 -3.631 1.00 23.32 O ATOM 315 CB PHE A 561 3.377 -6.737 -0.716 1.00 63.42 C ATOM 316 CG PHE A 561 3.153 -7.176 0.703 1.00 1.53 C ATOM 317 CD1 PHE A 561 2.506 -8.369 0.980 1.00 51.40 C ATOM 318 CD2 PHE A 561 3.590 -6.393 1.761 1.00 23.51 C ATOM 319 CE1 PHE A 561 2.298 -8.773 2.286 1.00 52.40 C ATOM 320 CE2 PHE A 561 3.385 -6.793 3.068 1.00 5.34 C ATOM 321 CZ PHE A 561 2.740 -7.985 3.331 1.00 72.41 C ATOM 0 H PHE A 561 6.189 -6.207 -1.718 1.00 33.12 H new ATOM 0 HA PHE A 561 4.552 -8.501 -1.076 1.00 11.42 H new ATOM 0 HB2 PHE A 561 3.569 -5.664 -0.730 1.00 63.42 H new ATOM 0 HB3 PHE A 561 2.465 -6.905 -1.289 1.00 63.42 H new ATOM 0 HD1 PHE A 561 2.160 -8.990 0.167 1.00 51.40 H new ATOM 0 HD2 PHE A 561 4.096 -5.460 1.561 1.00 23.51 H new ATOM 0 HE1 PHE A 561 1.790 -9.704 2.489 1.00 52.40 H new ATOM 0 HE2 PHE A 561 3.729 -6.174 3.883 1.00 5.34 H new ATOM 0 HZ PHE A 561 2.581 -8.301 4.352 1.00 72.41 H new ATOM 331 N PRO A 562 3.453 -8.295 -3.417 1.00 22.43 N ATOM 332 CA PRO A 562 3.158 -8.387 -4.849 1.00 43.35 C ATOM 333 C PRO A 562 2.411 -7.164 -5.367 1.00 52.52 C ATOM 334 O PRO A 562 1.938 -6.324 -4.600 1.00 62.25 O ATOM 335 CB PRO A 562 2.277 -9.634 -4.950 1.00 71.44 C ATOM 336 CG PRO A 562 1.646 -9.763 -3.607 1.00 2.03 C ATOM 337 CD PRO A 562 2.661 -9.249 -2.623 1.00 31.31 C ATOM 0 HA PRO A 562 4.066 -8.440 -5.449 1.00 43.35 H new ATOM 0 HB2 PRO A 562 1.525 -9.525 -5.732 1.00 71.44 H new ATOM 0 HB3 PRO A 562 2.867 -10.517 -5.196 1.00 71.44 H new ATOM 0 HG2 PRO A 562 0.723 -9.187 -3.552 1.00 2.03 H new ATOM 0 HG3 PRO A 562 1.387 -10.800 -3.395 1.00 2.03 H new ATOM 0 HD2 PRO A 562 2.185 -8.764 -1.771 1.00 31.31 H new ATOM 0 HD3 PRO A 562 3.280 -10.054 -2.227 1.00 31.31 H new ATOM 345 N PRO A 563 2.299 -7.057 -6.700 1.00 1.10 N ATOM 346 CA PRO A 563 1.609 -5.938 -7.349 1.00 75.12 C ATOM 347 C PRO A 563 0.101 -5.981 -7.128 1.00 73.34 C ATOM 348 O PRO A 563 -0.516 -4.970 -6.789 1.00 61.33 O ATOM 349 CB PRO A 563 1.937 -6.133 -8.832 1.00 3.52 C ATOM 350 CG PRO A 563 2.211 -7.590 -8.971 1.00 44.55 C ATOM 351 CD PRO A 563 2.838 -8.020 -7.674 1.00 52.12 C ATOM 0 HA PRO A 563 1.928 -4.975 -6.950 1.00 75.12 H new ATOM 0 HB2 PRO A 563 1.105 -5.824 -9.465 1.00 3.52 H new ATOM 0 HB3 PRO A 563 2.801 -5.538 -9.128 1.00 3.52 H new ATOM 0 HG2 PRO A 563 1.292 -8.143 -9.162 1.00 44.55 H new ATOM 0 HG3 PRO A 563 2.879 -7.783 -9.810 1.00 44.55 H new ATOM 0 HD2 PRO A 563 2.569 -9.045 -7.418 1.00 52.12 H new ATOM 0 HD3 PRO A 563 3.926 -7.979 -7.720 1.00 52.12 H new ATOM 359 N HIS A 564 -0.488 -7.157 -7.322 1.00 10.11 N ATOM 360 CA HIS A 564 -1.925 -7.331 -7.141 1.00 71.44 C ATOM 361 C HIS A 564 -2.361 -6.860 -5.757 1.00 52.25 C ATOM 362 O HIS A 564 -3.515 -6.480 -5.555 1.00 2.24 O ATOM 363 CB HIS A 564 -2.311 -8.798 -7.339 1.00 4.55 C ATOM 364 CG HIS A 564 -2.210 -9.616 -6.089 1.00 25.53 C ATOM 365 ND1 HIS A 564 -1.047 -10.246 -5.693 1.00 73.02 N ATOM 366 CD2 HIS A 564 -3.133 -9.907 -5.143 1.00 14.51 C ATOM 367 CE1 HIS A 564 -1.262 -10.889 -4.559 1.00 44.43 C ATOM 368 NE2 HIS A 564 -2.519 -10.699 -4.204 1.00 13.31 N ATOM 0 H HIS A 564 0.007 -8.003 -7.604 1.00 10.11 H new ATOM 0 HA HIS A 564 -2.436 -6.724 -7.888 1.00 71.44 H new ATOM 0 HB2 HIS A 564 -3.333 -8.849 -7.716 1.00 4.55 H new ATOM 0 HB3 HIS A 564 -1.668 -9.235 -8.103 1.00 4.55 H new ATOM 0 HD2 HIS A 564 -4.161 -9.578 -5.129 1.00 14.51 H new ATOM 0 HE1 HIS A 564 -0.533 -11.471 -4.015 1.00 44.43 H new ATOM 0 HE2 HIS A 564 -2.963 -11.079 -3.368 1.00 13.31 H new ATOM 377 N LEU A 565 -1.431 -6.887 -4.810 1.00 22.13 N ATOM 378 CA LEU A 565 -1.719 -6.463 -3.444 1.00 21.12 C ATOM 379 C LEU A 565 -1.593 -4.949 -3.305 1.00 23.01 C ATOM 380 O LEU A 565 -2.559 -4.263 -2.972 1.00 30.32 O ATOM 381 CB LEU A 565 -0.771 -7.156 -2.463 1.00 31.22 C ATOM 382 CG LEU A 565 -1.295 -8.441 -1.818 1.00 15.44 C ATOM 383 CD1 LEU A 565 -0.246 -9.042 -0.897 1.00 4.45 C ATOM 384 CD2 LEU A 565 -2.583 -8.166 -1.055 1.00 21.53 C ATOM 0 H LEU A 565 -0.471 -7.198 -4.962 1.00 22.13 H new ATOM 0 HA LEU A 565 -2.745 -6.747 -3.211 1.00 21.12 H new ATOM 0 HB2 LEU A 565 0.156 -7.388 -2.987 1.00 31.22 H new ATOM 0 HB3 LEU A 565 -0.521 -6.451 -1.670 1.00 31.22 H new ATOM 0 HG LEU A 565 -1.510 -9.161 -2.608 1.00 15.44 H new ATOM 0 HD11 LEU A 565 -0.637 -9.955 -0.447 1.00 4.45 H new ATOM 0 HD12 LEU A 565 0.651 -9.275 -1.470 1.00 4.45 H new ATOM 0 HD13 LEU A 565 0.001 -8.328 -0.112 1.00 4.45 H new ATOM 0 HD21 LEU A 565 -2.942 -9.090 -0.602 1.00 21.53 H new ATOM 0 HD22 LEU A 565 -2.393 -7.430 -0.274 1.00 21.53 H new ATOM 0 HD23 LEU A 565 -3.337 -7.781 -1.741 1.00 21.53 H new ATOM 396 N VAL A 566 -0.396 -4.434 -3.567 1.00 32.02 N ATOM 397 CA VAL A 566 -0.144 -3.000 -3.475 1.00 61.11 C ATOM 398 C VAL A 566 -1.177 -2.209 -4.268 1.00 73.00 C ATOM 399 O VAL A 566 -1.759 -1.248 -3.764 1.00 63.44 O ATOM 400 CB VAL A 566 1.264 -2.644 -3.987 1.00 63.35 C ATOM 401 CG1 VAL A 566 1.494 -1.143 -3.916 1.00 1.42 C ATOM 402 CG2 VAL A 566 2.325 -3.392 -3.195 1.00 31.42 C ATOM 0 H VAL A 566 0.414 -4.988 -3.845 1.00 32.02 H new ATOM 0 HA VAL A 566 -0.217 -2.732 -2.421 1.00 61.11 H new ATOM 0 HB VAL A 566 1.340 -2.950 -5.030 1.00 63.35 H new ATOM 0 HG11 VAL A 566 2.494 -0.910 -4.282 1.00 1.42 H new ATOM 0 HG12 VAL A 566 0.754 -0.632 -4.532 1.00 1.42 H new ATOM 0 HG13 VAL A 566 1.399 -0.809 -2.883 1.00 1.42 H new ATOM 0 HG21 VAL A 566 3.313 -3.128 -3.571 1.00 31.42 H new ATOM 0 HG22 VAL A 566 2.253 -3.120 -2.142 1.00 31.42 H new ATOM 0 HG23 VAL A 566 2.171 -4.466 -3.303 1.00 31.42 H new ATOM 412 N GLU A 567 -1.402 -2.619 -5.512 1.00 64.24 N ATOM 413 CA GLU A 567 -2.365 -1.948 -6.376 1.00 52.12 C ATOM 414 C GLU A 567 -3.711 -1.795 -5.674 1.00 2.44 C ATOM 415 O GLU A 567 -4.448 -0.840 -5.921 1.00 23.30 O ATOM 416 CB GLU A 567 -2.545 -2.727 -7.681 1.00 64.12 C ATOM 417 CG GLU A 567 -1.473 -2.433 -8.717 1.00 23.00 C ATOM 418 CD GLU A 567 -1.989 -2.548 -10.139 1.00 3.34 C ATOM 419 OE1 GLU A 567 -1.518 -3.444 -10.870 1.00 24.43 O ATOM 420 OE2 GLU A 567 -2.863 -1.742 -10.520 1.00 52.20 O ATOM 0 H GLU A 567 -0.930 -3.413 -5.944 1.00 64.24 H new ATOM 0 HA GLU A 567 -1.978 -0.955 -6.605 1.00 52.12 H new ATOM 0 HB2 GLU A 567 -2.543 -3.794 -7.461 1.00 64.12 H new ATOM 0 HB3 GLU A 567 -3.522 -2.491 -8.104 1.00 64.12 H new ATOM 0 HG2 GLU A 567 -1.083 -1.428 -8.556 1.00 23.00 H new ATOM 0 HG3 GLU A 567 -0.641 -3.123 -8.579 1.00 23.00 H new ATOM 428 N ALA A 568 -4.025 -2.742 -4.797 1.00 1.04 N ATOM 429 CA ALA A 568 -5.280 -2.713 -4.056 1.00 55.13 C ATOM 430 C ALA A 568 -5.173 -1.816 -2.828 1.00 22.42 C ATOM 431 O ALA A 568 -5.934 -0.861 -2.675 1.00 11.32 O ATOM 432 CB ALA A 568 -5.687 -4.122 -3.651 1.00 12.01 C ATOM 0 H ALA A 568 -3.427 -3.540 -4.582 1.00 1.04 H new ATOM 0 HA ALA A 568 -6.049 -2.299 -4.709 1.00 55.13 H new ATOM 0 HB1 ALA A 568 -6.626 -4.085 -3.098 1.00 12.01 H new ATOM 0 HB2 ALA A 568 -5.815 -4.734 -4.544 1.00 12.01 H new ATOM 0 HB3 ALA A 568 -4.912 -4.558 -3.020 1.00 12.01 H new ATOM 438 N VAL A 569 -4.222 -2.131 -1.953 1.00 34.10 N ATOM 439 CA VAL A 569 -4.015 -1.354 -0.737 1.00 33.02 C ATOM 440 C VAL A 569 -3.859 0.130 -1.053 1.00 30.52 C ATOM 441 O VAL A 569 -4.314 0.987 -0.296 1.00 61.42 O ATOM 442 CB VAL A 569 -2.772 -1.837 0.033 1.00 62.30 C ATOM 443 CG1 VAL A 569 -2.638 -1.093 1.353 1.00 40.24 C ATOM 444 CG2 VAL A 569 -2.840 -3.340 0.264 1.00 65.13 C ATOM 0 H VAL A 569 -3.583 -2.919 -2.064 1.00 34.10 H new ATOM 0 HA VAL A 569 -4.898 -1.499 -0.114 1.00 33.02 H new ATOM 0 HB VAL A 569 -1.888 -1.623 -0.568 1.00 62.30 H new ATOM 0 HG11 VAL A 569 -1.754 -1.448 1.883 1.00 40.24 H new ATOM 0 HG12 VAL A 569 -2.541 -0.025 1.160 1.00 40.24 H new ATOM 0 HG13 VAL A 569 -3.523 -1.272 1.963 1.00 40.24 H new ATOM 0 HG21 VAL A 569 -1.954 -3.665 0.809 1.00 65.13 H new ATOM 0 HG22 VAL A 569 -3.731 -3.579 0.844 1.00 65.13 H new ATOM 0 HG23 VAL A 569 -2.884 -3.854 -0.696 1.00 65.13 H new ATOM 454 N MET A 570 -3.212 0.424 -2.176 1.00 13.13 N ATOM 455 CA MET A 570 -2.997 1.805 -2.593 1.00 73.14 C ATOM 456 C MET A 570 -4.322 2.553 -2.699 1.00 51.21 C ATOM 457 O MET A 570 -4.369 3.776 -2.555 1.00 25.52 O ATOM 458 CB MET A 570 -2.266 1.846 -3.936 1.00 4.14 C ATOM 459 CG MET A 570 -0.766 1.629 -3.817 1.00 42.05 C ATOM 460 SD MET A 570 0.187 2.833 -4.762 1.00 45.41 S ATOM 461 CE MET A 570 1.825 2.576 -4.086 1.00 1.13 C ATOM 0 H MET A 570 -2.828 -0.274 -2.813 1.00 13.13 H new ATOM 0 HA MET A 570 -2.383 2.295 -1.838 1.00 73.14 H new ATOM 0 HB2 MET A 570 -2.685 1.083 -4.592 1.00 4.14 H new ATOM 0 HB3 MET A 570 -2.449 2.810 -4.411 1.00 4.14 H new ATOM 0 HG2 MET A 570 -0.477 1.685 -2.768 1.00 42.05 H new ATOM 0 HG3 MET A 570 -0.520 0.625 -4.162 1.00 42.05 H new ATOM 0 HE1 MET A 570 2.162 3.487 -3.591 1.00 1.13 H new ATOM 0 HE2 MET A 570 1.797 1.760 -3.364 1.00 1.13 H new ATOM 0 HE3 MET A 570 2.515 2.324 -4.891 1.00 1.13 H new ATOM 471 N ARG A 571 -5.396 1.813 -2.953 1.00 61.24 N ATOM 472 CA ARG A 571 -6.721 2.408 -3.080 1.00 74.21 C ATOM 473 C ARG A 571 -7.325 2.690 -1.707 1.00 43.33 C ATOM 474 O ARG A 571 -8.203 3.542 -1.568 1.00 43.14 O ATOM 475 CB ARG A 571 -7.646 1.481 -3.874 1.00 64.10 C ATOM 476 CG ARG A 571 -8.857 2.186 -4.460 1.00 40.14 C ATOM 477 CD ARG A 571 -10.101 1.949 -3.618 1.00 71.20 C ATOM 478 NE ARG A 571 -11.298 1.796 -4.441 1.00 30.43 N ATOM 479 CZ ARG A 571 -12.514 1.602 -3.941 1.00 62.12 C ATOM 480 NH1 ARG A 571 -12.692 1.539 -2.629 1.00 62.52 N ATOM 481 NH2 ARG A 571 -13.554 1.471 -4.755 1.00 22.24 N ATOM 0 H ARG A 571 -5.375 0.801 -3.075 1.00 61.24 H new ATOM 0 HA ARG A 571 -6.617 3.353 -3.614 1.00 74.21 H new ATOM 0 HB2 ARG A 571 -7.078 1.020 -4.682 1.00 64.10 H new ATOM 0 HB3 ARG A 571 -7.985 0.675 -3.223 1.00 64.10 H new ATOM 0 HG2 ARG A 571 -8.660 3.256 -4.526 1.00 40.14 H new ATOM 0 HG3 ARG A 571 -9.030 1.830 -5.476 1.00 40.14 H new ATOM 0 HD2 ARG A 571 -9.962 1.055 -3.010 1.00 71.20 H new ATOM 0 HD3 ARG A 571 -10.238 2.784 -2.931 1.00 71.20 H new ATOM 0 HE ARG A 571 -11.195 1.840 -5.455 1.00 30.43 H new ATOM 0 HH11 ARG A 571 -11.895 1.640 -2.001 1.00 62.52 H new ATOM 0 HH12 ARG A 571 -13.626 1.390 -2.248 1.00 62.52 H new ATOM 0 HH21 ARG A 571 -13.420 1.519 -5.765 1.00 22.24 H new ATOM 0 HH22 ARG A 571 -14.487 1.322 -4.371 1.00 22.24 H new ATOM 495 N ARG A 572 -6.847 1.972 -0.697 1.00 62.54 N ATOM 496 CA ARG A 572 -7.339 2.144 0.664 1.00 74.14 C ATOM 497 C ARG A 572 -6.793 3.428 1.281 1.00 23.24 C ATOM 498 O ARG A 572 -7.539 4.218 1.860 1.00 65.12 O ATOM 499 CB ARG A 572 -6.948 0.943 1.527 1.00 44.24 C ATOM 500 CG ARG A 572 -8.137 0.160 2.056 1.00 75.33 C ATOM 501 CD ARG A 572 -7.855 -0.421 3.433 1.00 52.42 C ATOM 502 NE ARG A 572 -8.297 0.471 4.503 1.00 65.53 N ATOM 503 CZ ARG A 572 -8.433 0.088 5.768 1.00 22.40 C ATOM 504 NH1 ARG A 572 -8.164 -1.162 6.118 1.00 24.13 N ATOM 505 NH2 ARG A 572 -8.839 0.957 6.684 1.00 35.33 N ATOM 0 H ARG A 572 -6.119 1.265 -0.796 1.00 62.54 H new ATOM 0 HA ARG A 572 -8.426 2.214 0.624 1.00 74.14 H new ATOM 0 HB2 ARG A 572 -6.316 0.276 0.941 1.00 44.24 H new ATOM 0 HB3 ARG A 572 -6.349 1.291 2.369 1.00 44.24 H new ATOM 0 HG2 ARG A 572 -9.009 0.812 2.107 1.00 75.33 H new ATOM 0 HG3 ARG A 572 -8.381 -0.645 1.363 1.00 75.33 H new ATOM 0 HD2 ARG A 572 -8.359 -1.383 3.531 1.00 52.42 H new ATOM 0 HD3 ARG A 572 -6.786 -0.609 3.536 1.00 52.42 H new ATOM 0 HE ARG A 572 -8.513 1.439 4.266 1.00 65.53 H new ATOM 0 HH11 ARG A 572 -7.852 -1.832 5.415 1.00 24.13 H new ATOM 0 HH12 ARG A 572 -8.269 -1.453 7.090 1.00 24.13 H new ATOM 0 HH21 ARG A 572 -9.047 1.919 6.417 1.00 35.33 H new ATOM 0 HH22 ARG A 572 -8.943 0.663 7.655 1.00 35.33 H new ATOM 519 N PHE A 573 -5.485 3.630 1.154 1.00 31.20 N ATOM 520 CA PHE A 573 -4.838 4.816 1.700 1.00 25.22 C ATOM 521 C PHE A 573 -4.281 5.695 0.583 1.00 20.25 C ATOM 522 O PHE A 573 -3.072 5.761 0.356 1.00 11.43 O ATOM 523 CB PHE A 573 -3.714 4.414 2.658 1.00 42.40 C ATOM 524 CG PHE A 573 -4.205 3.973 4.007 1.00 42.02 C ATOM 525 CD1 PHE A 573 -4.721 2.700 4.188 1.00 61.21 C ATOM 526 CD2 PHE A 573 -4.151 4.831 5.093 1.00 21.22 C ATOM 527 CE1 PHE A 573 -5.173 2.290 5.429 1.00 43.15 C ATOM 528 CE2 PHE A 573 -4.602 4.426 6.335 1.00 3.55 C ATOM 529 CZ PHE A 573 -5.114 3.155 6.503 1.00 73.44 C ATOM 0 H PHE A 573 -4.853 2.987 0.677 1.00 31.20 H new ATOM 0 HA PHE A 573 -5.586 5.388 2.249 1.00 25.22 H new ATOM 0 HB2 PHE A 573 -3.136 3.606 2.209 1.00 42.40 H new ATOM 0 HB3 PHE A 573 -3.036 5.258 2.785 1.00 42.40 H new ATOM 0 HD1 PHE A 573 -4.771 2.020 3.350 1.00 61.21 H new ATOM 0 HD2 PHE A 573 -3.752 5.827 4.968 1.00 21.22 H new ATOM 0 HE1 PHE A 573 -5.572 1.295 5.558 1.00 43.15 H new ATOM 0 HE2 PHE A 573 -4.554 5.104 7.174 1.00 3.55 H new ATOM 0 HZ PHE A 573 -5.468 2.838 7.473 1.00 73.44 H new ATOM 539 N PRO A 574 -5.182 6.384 -0.131 1.00 2.25 N ATOM 540 CA PRO A 574 -4.805 7.271 -1.236 1.00 2.02 C ATOM 541 C PRO A 574 -4.083 8.525 -0.753 1.00 21.33 C ATOM 542 O PRO A 574 -3.564 9.300 -1.555 1.00 11.42 O ATOM 543 CB PRO A 574 -6.149 7.639 -1.870 1.00 60.34 C ATOM 544 CG PRO A 574 -7.141 7.482 -0.771 1.00 14.13 C ATOM 545 CD PRO A 574 -6.638 6.352 0.084 1.00 12.22 C ATOM 0 HA PRO A 574 -4.110 6.791 -1.925 1.00 2.02 H new ATOM 0 HB2 PRO A 574 -6.140 8.660 -2.253 1.00 60.34 H new ATOM 0 HB3 PRO A 574 -6.382 6.986 -2.711 1.00 60.34 H new ATOM 0 HG2 PRO A 574 -7.229 8.401 -0.191 1.00 14.13 H new ATOM 0 HG3 PRO A 574 -8.131 7.260 -1.168 1.00 14.13 H new ATOM 0 HD2 PRO A 574 -6.893 6.498 1.134 1.00 12.22 H new ATOM 0 HD3 PRO A 574 -7.068 5.397 -0.218 1.00 12.22 H new ATOM 553 N GLN A 575 -4.055 8.716 0.562 1.00 24.43 N ATOM 554 CA GLN A 575 -3.396 9.876 1.151 1.00 14.45 C ATOM 555 C GLN A 575 -2.095 9.474 1.837 1.00 71.24 C ATOM 556 O GLN A 575 -1.269 10.324 2.173 1.00 54.51 O ATOM 557 CB GLN A 575 -4.325 10.561 2.156 1.00 60.42 C ATOM 558 CG GLN A 575 -4.504 9.781 3.448 1.00 74.53 C ATOM 559 CD GLN A 575 -5.820 10.088 4.137 1.00 23.22 C ATOM 560 OE1 GLN A 575 -6.847 9.476 3.842 1.00 24.22 O ATOM 561 NE2 GLN A 575 -5.794 11.040 5.063 1.00 54.33 N ATOM 0 H GLN A 575 -4.481 8.083 1.239 1.00 24.43 H new ATOM 0 HA GLN A 575 -3.161 10.575 0.348 1.00 14.45 H new ATOM 0 HB2 GLN A 575 -3.929 11.549 2.390 1.00 60.42 H new ATOM 0 HB3 GLN A 575 -5.301 10.710 1.693 1.00 60.42 H new ATOM 0 HG2 GLN A 575 -4.450 8.714 3.234 1.00 74.53 H new ATOM 0 HG3 GLN A 575 -3.681 10.012 4.125 1.00 74.53 H new ATOM 0 HE21 GLN A 575 -4.920 11.521 5.275 1.00 54.33 H new ATOM 0 HE22 GLN A 575 -6.648 11.290 5.562 1.00 54.33 H new ATOM 570 N LEU A 576 -1.918 8.173 2.042 1.00 62.04 N ATOM 571 CA LEU A 576 -0.715 7.658 2.688 1.00 55.05 C ATOM 572 C LEU A 576 -0.137 6.483 1.904 1.00 2.42 C ATOM 573 O LEU A 576 -0.775 5.439 1.768 1.00 51.33 O ATOM 574 CB LEU A 576 -1.029 7.223 4.121 1.00 43.45 C ATOM 575 CG LEU A 576 -0.415 8.078 5.230 1.00 63.41 C ATOM 576 CD1 LEU A 576 -0.795 7.531 6.597 1.00 12.10 C ATOM 577 CD2 LEU A 576 1.099 8.139 5.080 1.00 30.32 C ATOM 0 H LEU A 576 -2.591 7.456 1.771 1.00 62.04 H new ATOM 0 HA LEU A 576 0.026 8.457 2.711 1.00 55.05 H new ATOM 0 HB2 LEU A 576 -2.111 7.219 4.250 1.00 43.45 H new ATOM 0 HB3 LEU A 576 -0.689 6.196 4.251 1.00 43.45 H new ATOM 0 HG LEU A 576 -0.810 9.090 5.143 1.00 63.41 H new ATOM 0 HD11 LEU A 576 -0.349 8.152 7.374 1.00 12.10 H new ATOM 0 HD12 LEU A 576 -1.880 7.539 6.704 1.00 12.10 H new ATOM 0 HD13 LEU A 576 -0.429 6.509 6.695 1.00 12.10 H new ATOM 0 HD21 LEU A 576 1.519 8.752 5.878 1.00 30.32 H new ATOM 0 HD22 LEU A 576 1.511 7.132 5.140 1.00 30.32 H new ATOM 0 HD23 LEU A 576 1.352 8.577 4.114 1.00 30.32 H new ATOM 589 N LEU A 577 1.076 6.662 1.392 1.00 61.31 N ATOM 590 CA LEU A 577 1.743 5.616 0.623 1.00 22.40 C ATOM 591 C LEU A 577 3.121 5.309 1.203 1.00 53.14 C ATOM 592 O LEU A 577 4.099 5.991 0.896 1.00 33.33 O ATOM 593 CB LEU A 577 1.875 6.037 -0.841 1.00 13.22 C ATOM 594 CG LEU A 577 0.612 5.907 -1.693 1.00 53.30 C ATOM 595 CD1 LEU A 577 0.082 4.482 -1.648 1.00 23.11 C ATOM 596 CD2 LEU A 577 -0.452 6.889 -1.225 1.00 74.51 C ATOM 0 H LEU A 577 1.617 7.520 1.495 1.00 61.31 H new ATOM 0 HA LEU A 577 1.135 4.713 0.681 1.00 22.40 H new ATOM 0 HB2 LEU A 577 2.204 7.076 -0.871 1.00 13.22 H new ATOM 0 HB3 LEU A 577 2.662 5.439 -1.301 1.00 13.22 H new ATOM 0 HG LEU A 577 0.868 6.145 -2.725 1.00 53.30 H new ATOM 0 HD11 LEU A 577 -0.817 4.409 -2.260 1.00 23.11 H new ATOM 0 HD12 LEU A 577 0.840 3.800 -2.033 1.00 23.11 H new ATOM 0 HD13 LEU A 577 -0.157 4.215 -0.619 1.00 23.11 H new ATOM 0 HD21 LEU A 577 -1.343 6.782 -1.843 1.00 74.51 H new ATOM 0 HD22 LEU A 577 -0.705 6.683 -0.185 1.00 74.51 H new ATOM 0 HD23 LEU A 577 -0.071 7.907 -1.311 1.00 74.51 H new ATOM 608 N ASP A 578 3.190 4.278 2.037 1.00 15.32 N ATOM 609 CA ASP A 578 4.448 3.879 2.656 1.00 32.12 C ATOM 610 C ASP A 578 4.689 2.383 2.481 1.00 74.31 C ATOM 611 O ASP A 578 3.758 1.596 2.304 1.00 74.22 O ATOM 612 CB ASP A 578 4.445 4.236 4.143 1.00 10.34 C ATOM 613 CG ASP A 578 5.348 5.413 4.458 1.00 52.03 C ATOM 614 OD1 ASP A 578 6.073 5.351 5.472 1.00 22.24 O ATOM 615 OD2 ASP A 578 5.329 6.397 3.688 1.00 74.42 O ATOM 0 H ASP A 578 2.389 3.703 2.300 1.00 15.32 H new ATOM 0 HA ASP A 578 5.255 4.420 2.162 1.00 32.12 H new ATOM 0 HB2 ASP A 578 3.427 4.469 4.456 1.00 10.34 H new ATOM 0 HB3 ASP A 578 4.766 3.370 4.722 1.00 10.34 H new ATOM 621 N PRO A 579 5.967 1.979 2.528 1.00 34.13 N ATOM 622 CA PRO A 579 6.360 0.575 2.376 1.00 63.21 C ATOM 623 C PRO A 579 5.944 -0.276 3.570 1.00 32.55 C ATOM 624 O PRO A 579 5.389 -1.363 3.406 1.00 50.11 O ATOM 625 CB PRO A 579 7.885 0.643 2.273 1.00 5.12 C ATOM 626 CG PRO A 579 8.257 1.901 2.980 1.00 35.01 C ATOM 627 CD PRO A 579 7.126 2.862 2.736 1.00 41.02 C ATOM 0 HA PRO A 579 5.881 0.109 1.515 1.00 63.21 H new ATOM 0 HB2 PRO A 579 8.352 -0.225 2.738 1.00 5.12 H new ATOM 0 HB3 PRO A 579 8.211 0.662 1.233 1.00 5.12 H new ATOM 0 HG2 PRO A 579 8.395 1.723 4.047 1.00 35.01 H new ATOM 0 HG3 PRO A 579 9.197 2.300 2.599 1.00 35.01 H new ATOM 0 HD2 PRO A 579 6.976 3.529 3.585 1.00 41.02 H new ATOM 0 HD3 PRO A 579 7.314 3.491 1.866 1.00 41.02 H new ATOM 635 N GLN A 580 6.215 0.225 4.772 1.00 33.51 N ATOM 636 CA GLN A 580 5.868 -0.492 5.993 1.00 24.24 C ATOM 637 C GLN A 580 4.374 -0.393 6.277 1.00 35.21 C ATOM 638 O GLN A 580 3.706 -1.405 6.495 1.00 52.44 O ATOM 639 CB GLN A 580 6.662 0.063 7.178 1.00 75.03 C ATOM 640 CG GLN A 580 8.101 -0.424 7.228 1.00 14.51 C ATOM 641 CD GLN A 580 9.075 0.674 7.609 1.00 22.43 C ATOM 642 OE1 GLN A 580 9.864 0.522 8.542 1.00 22.14 O ATOM 643 NE2 GLN A 580 9.025 1.787 6.888 1.00 15.21 N ATOM 0 H GLN A 580 6.673 1.123 4.925 1.00 33.51 H new ATOM 0 HA GLN A 580 6.123 -1.542 5.852 1.00 24.24 H new ATOM 0 HB2 GLN A 580 6.657 1.152 7.130 1.00 75.03 H new ATOM 0 HB3 GLN A 580 6.160 -0.217 8.104 1.00 75.03 H new ATOM 0 HG2 GLN A 580 8.180 -1.240 7.946 1.00 14.51 H new ATOM 0 HG3 GLN A 580 8.378 -0.829 6.254 1.00 14.51 H new ATOM 0 HE21 GLN A 580 8.355 1.870 6.123 1.00 15.21 H new ATOM 0 HE22 GLN A 580 9.657 2.560 7.098 1.00 15.21 H new ATOM 652 N GLN A 581 3.854 0.830 6.272 1.00 5.04 N ATOM 653 CA GLN A 581 2.438 1.060 6.530 1.00 71.34 C ATOM 654 C GLN A 581 1.572 0.163 5.650 1.00 4.21 C ATOM 655 O GLN A 581 0.771 -0.628 6.150 1.00 53.40 O ATOM 656 CB GLN A 581 2.085 2.528 6.286 1.00 21.50 C ATOM 657 CG GLN A 581 2.277 3.411 7.509 1.00 74.33 C ATOM 658 CD GLN A 581 2.121 4.885 7.194 1.00 41.24 C ATOM 659 OE1 GLN A 581 1.058 5.468 7.405 1.00 54.12 O ATOM 660 NE2 GLN A 581 3.184 5.498 6.684 1.00 71.54 N ATOM 0 H GLN A 581 4.393 1.677 6.092 1.00 5.04 H new ATOM 0 HA GLN A 581 2.240 0.815 7.574 1.00 71.34 H new ATOM 0 HB2 GLN A 581 2.700 2.911 5.472 1.00 21.50 H new ATOM 0 HB3 GLN A 581 1.047 2.594 5.960 1.00 21.50 H new ATOM 0 HG2 GLN A 581 1.554 3.128 8.274 1.00 74.33 H new ATOM 0 HG3 GLN A 581 3.268 3.236 7.927 1.00 74.33 H new ATOM 0 HE21 GLN A 581 4.046 4.976 6.525 1.00 71.54 H new ATOM 0 HE22 GLN A 581 3.138 6.490 6.451 1.00 71.54 H new ATOM 669 N LEU A 582 1.739 0.292 4.339 1.00 10.12 N ATOM 670 CA LEU A 582 0.972 -0.507 3.388 1.00 2.12 C ATOM 671 C LEU A 582 1.198 -1.997 3.622 1.00 2.41 C ATOM 672 O LEU A 582 0.353 -2.824 3.284 1.00 72.11 O ATOM 673 CB LEU A 582 1.358 -0.139 1.955 1.00 44.15 C ATOM 674 CG LEU A 582 0.956 1.261 1.490 1.00 52.21 C ATOM 675 CD1 LEU A 582 1.728 1.650 0.238 1.00 63.54 C ATOM 676 CD2 LEU A 582 -0.542 1.329 1.236 1.00 34.44 C ATOM 0 H LEU A 582 2.398 0.941 3.910 1.00 10.12 H new ATOM 0 HA LEU A 582 -0.086 -0.291 3.539 1.00 2.12 H new ATOM 0 HB2 LEU A 582 2.439 -0.237 1.855 1.00 44.15 H new ATOM 0 HB3 LEU A 582 0.908 -0.867 1.280 1.00 44.15 H new ATOM 0 HG LEU A 582 1.203 1.970 2.280 1.00 52.21 H new ATOM 0 HD11 LEU A 582 1.429 2.649 -0.078 1.00 63.54 H new ATOM 0 HD12 LEU A 582 2.797 1.642 0.452 1.00 63.54 H new ATOM 0 HD13 LEU A 582 1.512 0.938 -0.558 1.00 63.54 H new ATOM 0 HD21 LEU A 582 -0.810 2.333 0.906 1.00 34.44 H new ATOM 0 HD22 LEU A 582 -0.813 0.609 0.464 1.00 34.44 H new ATOM 0 HD23 LEU A 582 -1.078 1.094 2.156 1.00 34.44 H new ATOM 688 N ALA A 583 2.345 -2.331 4.205 1.00 63.31 N ATOM 689 CA ALA A 583 2.681 -3.721 4.488 1.00 63.42 C ATOM 690 C ALA A 583 1.769 -4.299 5.565 1.00 43.42 C ATOM 691 O ALA A 583 1.290 -5.426 5.448 1.00 42.13 O ATOM 692 CB ALA A 583 4.139 -3.837 4.909 1.00 12.13 C ATOM 0 H ALA A 583 3.057 -1.658 4.490 1.00 63.31 H new ATOM 0 HA ALA A 583 2.531 -4.298 3.575 1.00 63.42 H new ATOM 0 HB1 ALA A 583 4.376 -4.880 5.117 1.00 12.13 H new ATOM 0 HB2 ALA A 583 4.780 -3.473 4.106 1.00 12.13 H new ATOM 0 HB3 ALA A 583 4.307 -3.241 5.806 1.00 12.13 H new ATOM 698 N ALA A 584 1.534 -3.518 6.614 1.00 23.11 N ATOM 699 CA ALA A 584 0.679 -3.951 7.713 1.00 41.02 C ATOM 700 C ALA A 584 -0.759 -4.148 7.244 1.00 42.22 C ATOM 701 O ALA A 584 -1.379 -5.171 7.531 1.00 54.01 O ATOM 702 CB ALA A 584 0.731 -2.943 8.852 1.00 60.05 C ATOM 0 H ALA A 584 1.924 -2.582 6.726 1.00 23.11 H new ATOM 0 HA ALA A 584 1.051 -4.910 8.074 1.00 41.02 H new ATOM 0 HB1 ALA A 584 0.088 -3.279 9.665 1.00 60.05 H new ATOM 0 HB2 ALA A 584 1.756 -2.854 9.213 1.00 60.05 H new ATOM 0 HB3 ALA A 584 0.387 -1.972 8.495 1.00 60.05 H new ATOM 708 N GLU A 585 -1.281 -3.163 6.521 1.00 53.13 N ATOM 709 CA GLU A 585 -2.647 -3.229 6.013 1.00 32.21 C ATOM 710 C GLU A 585 -2.885 -4.535 5.261 1.00 41.30 C ATOM 711 O GLU A 585 -3.928 -5.170 5.415 1.00 54.34 O ATOM 712 CB GLU A 585 -2.932 -2.039 5.094 1.00 24.55 C ATOM 713 CG GLU A 585 -3.180 -0.739 5.841 1.00 21.11 C ATOM 714 CD GLU A 585 -4.342 -0.835 6.809 1.00 73.01 C ATOM 715 OE1 GLU A 585 -4.204 -0.350 7.952 1.00 64.15 O ATOM 716 OE2 GLU A 585 -5.391 -1.396 6.426 1.00 45.41 O ATOM 0 H GLU A 585 -0.780 -2.310 6.274 1.00 53.13 H new ATOM 0 HA GLU A 585 -3.326 -3.191 6.865 1.00 32.21 H new ATOM 0 HB2 GLU A 585 -2.089 -1.904 4.416 1.00 24.55 H new ATOM 0 HB3 GLU A 585 -3.802 -2.266 4.478 1.00 24.55 H new ATOM 0 HG2 GLU A 585 -2.279 -0.461 6.387 1.00 21.11 H new ATOM 0 HG3 GLU A 585 -3.375 0.057 5.122 1.00 21.11 H new ATOM 724 N ILE A 586 -1.910 -4.929 4.449 1.00 73.51 N ATOM 725 CA ILE A 586 -2.013 -6.159 3.673 1.00 51.21 C ATOM 726 C ILE A 586 -2.137 -7.375 4.585 1.00 23.22 C ATOM 727 O ILE A 586 -2.995 -8.234 4.379 1.00 31.02 O ATOM 728 CB ILE A 586 -0.795 -6.346 2.749 1.00 52.43 C ATOM 729 CG1 ILE A 586 -0.695 -5.182 1.761 1.00 4.52 C ATOM 730 CG2 ILE A 586 -0.892 -7.671 2.007 1.00 4.40 C ATOM 731 CD1 ILE A 586 0.719 -4.903 1.299 1.00 52.52 C ATOM 0 H ILE A 586 -1.040 -4.415 4.311 1.00 73.51 H new ATOM 0 HA ILE A 586 -2.912 -6.072 3.062 1.00 51.21 H new ATOM 0 HB ILE A 586 0.108 -6.359 3.359 1.00 52.43 H new ATOM 0 HG12 ILE A 586 -1.317 -5.399 0.892 1.00 4.52 H new ATOM 0 HG13 ILE A 586 -1.100 -4.284 2.227 1.00 4.52 H new ATOM 0 HG21 ILE A 586 -0.024 -7.789 1.358 1.00 4.40 H new ATOM 0 HG22 ILE A 586 -0.921 -8.490 2.726 1.00 4.40 H new ATOM 0 HG23 ILE A 586 -1.800 -7.685 1.405 1.00 4.40 H new ATOM 0 HD11 ILE A 586 0.715 -4.066 0.601 1.00 52.52 H new ATOM 0 HD12 ILE A 586 1.341 -4.655 2.159 1.00 52.52 H new ATOM 0 HD13 ILE A 586 1.121 -5.787 0.804 1.00 52.52 H new ATOM 743 N LEU A 587 -1.275 -7.441 5.593 1.00 25.13 N ATOM 744 CA LEU A 587 -1.288 -8.552 6.540 1.00 42.42 C ATOM 745 C LEU A 587 -2.685 -8.761 7.114 1.00 74.14 C ATOM 746 O LEU A 587 -3.111 -9.895 7.338 1.00 55.44 O ATOM 747 CB LEU A 587 -0.293 -8.294 7.672 1.00 2.41 C ATOM 748 CG LEU A 587 1.176 -8.577 7.353 1.00 71.02 C ATOM 749 CD1 LEU A 587 2.084 -7.666 8.163 1.00 3.35 C ATOM 750 CD2 LEU A 587 1.507 -10.038 7.620 1.00 23.01 C ATOM 0 H LEU A 587 -0.558 -6.739 5.776 1.00 25.13 H new ATOM 0 HA LEU A 587 -0.995 -9.456 6.006 1.00 42.42 H new ATOM 0 HB2 LEU A 587 -0.383 -7.252 7.977 1.00 2.41 H new ATOM 0 HB3 LEU A 587 -0.582 -8.903 8.528 1.00 2.41 H new ATOM 0 HG LEU A 587 1.344 -8.374 6.295 1.00 71.02 H new ATOM 0 HD11 LEU A 587 3.125 -7.882 7.922 1.00 3.35 H new ATOM 0 HD12 LEU A 587 1.864 -6.626 7.922 1.00 3.35 H new ATOM 0 HD13 LEU A 587 1.915 -7.836 9.226 1.00 3.35 H new ATOM 0 HD21 LEU A 587 2.556 -10.222 7.388 1.00 23.01 H new ATOM 0 HD22 LEU A 587 1.322 -10.267 8.670 1.00 23.01 H new ATOM 0 HD23 LEU A 587 0.880 -10.673 6.994 1.00 23.01 H new