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 73:sc= 0.853 USER MOD Single : A 556 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 558 CYS SG : rot 65:sc= 0.395 USER MOD Single : A 564 HIS : no HD1:sc= -1.51 K(o=-1.5,f=-2.6!) USER MOD Single : A 570 MET CE :methyl -114:sc= -2.41! (180deg=-4.43!) USER MOD Single : A 575 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 580 GLN : amide:sc= -0.199 X(o=-0.2,f=0) USER MOD Single : A 581 GLN : amide:sc= -5.89! C(o=-5.9!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 548 5.968 11.721 -5.887 1.00 51.20 N ATOM 107 CA LYS A 548 7.319 11.250 -5.607 1.00 54.41 C ATOM 108 C LYS A 548 7.295 10.073 -4.639 1.00 11.33 C ATOM 109 O LYS A 548 7.930 9.047 -4.879 1.00 71.25 O ATOM 110 CB LYS A 548 8.166 12.385 -5.027 1.00 43.44 C ATOM 111 CG LYS A 548 9.623 12.337 -5.457 1.00 40.44 C ATOM 112 CD LYS A 548 10.195 13.732 -5.642 1.00 44.20 C ATOM 113 CE LYS A 548 11.530 13.695 -6.372 1.00 72.41 C ATOM 114 NZ LYS A 548 11.874 15.017 -6.965 1.00 45.14 N ATOM 0 HA LYS A 548 7.763 10.916 -6.545 1.00 54.41 H new ATOM 0 HB2 LYS A 548 7.737 13.340 -5.332 1.00 43.44 H new ATOM 0 HB3 LYS A 548 8.115 12.346 -3.939 1.00 43.44 H new ATOM 0 HG2 LYS A 548 10.207 11.800 -4.710 1.00 40.44 H new ATOM 0 HG3 LYS A 548 9.710 11.780 -6.390 1.00 40.44 H new ATOM 0 HD2 LYS A 548 9.489 14.344 -6.203 1.00 44.20 H new ATOM 0 HD3 LYS A 548 10.324 14.205 -4.669 1.00 44.20 H new ATOM 0 HE2 LYS A 548 12.315 13.393 -5.679 1.00 72.41 H new ATOM 0 HE3 LYS A 548 11.493 12.942 -7.159 1.00 72.41 H new ATOM 0 HZ1 LYS A 548 12.790 14.951 -7.453 1.00 45.14 H new ATOM 0 HZ2 LYS A 548 11.138 15.294 -7.645 1.00 45.14 H new ATOM 0 HZ3 LYS A 548 11.935 15.731 -6.211 1.00 45.14 H new ATOM 128 N GLU A 549 6.558 10.228 -3.543 1.00 1.23 N ATOM 129 CA GLU A 549 6.453 9.177 -2.538 1.00 75.13 C ATOM 130 C GLU A 549 5.977 7.871 -3.167 1.00 72.42 C ATOM 131 O GLU A 549 6.644 6.840 -3.063 1.00 54.01 O ATOM 132 CB GLU A 549 5.492 9.599 -1.425 1.00 11.32 C ATOM 133 CG GLU A 549 6.192 9.994 -0.135 1.00 73.53 C ATOM 134 CD GLU A 549 7.141 8.922 0.365 1.00 75.22 C ATOM 135 OE1 GLU A 549 6.656 7.854 0.794 1.00 33.45 O ATOM 136 OE2 GLU A 549 8.368 9.150 0.327 1.00 55.41 O ATOM 0 H GLU A 549 6.025 11.071 -3.329 1.00 1.23 H new ATOM 0 HA GLU A 549 7.443 9.016 -2.111 1.00 75.13 H new ATOM 0 HB2 GLU A 549 4.891 10.438 -1.774 1.00 11.32 H new ATOM 0 HB3 GLU A 549 4.805 8.778 -1.219 1.00 11.32 H new ATOM 0 HG2 GLU A 549 6.746 10.919 -0.295 1.00 73.53 H new ATOM 0 HG3 GLU A 549 5.445 10.199 0.632 1.00 73.53 H new ATOM 144 N ARG A 550 4.820 7.921 -3.819 1.00 32.21 N ATOM 145 CA ARG A 550 4.253 6.741 -4.463 1.00 2.33 C ATOM 146 C ARG A 550 5.232 6.151 -5.474 1.00 12.24 C ATOM 147 O ARG A 550 5.189 4.958 -5.770 1.00 13.24 O ATOM 148 CB ARG A 550 2.938 7.096 -5.157 1.00 54.23 C ATOM 149 CG ARG A 550 2.053 5.893 -5.439 1.00 5.12 C ATOM 150 CD ARG A 550 0.910 6.248 -6.377 1.00 23.32 C ATOM 151 NE ARG A 550 1.203 5.886 -7.761 1.00 24.34 N ATOM 152 CZ ARG A 550 0.465 6.274 -8.794 1.00 65.53 C ATOM 153 NH1 ARG A 550 -0.604 7.033 -8.602 1.00 12.14 N ATOM 154 NH2 ARG A 550 0.798 5.902 -10.024 1.00 42.41 N ATOM 0 H ARG A 550 4.257 8.766 -3.916 1.00 32.21 H new ATOM 0 HA ARG A 550 4.059 5.994 -3.693 1.00 2.33 H new ATOM 0 HB2 ARG A 550 2.388 7.803 -4.535 1.00 54.23 H new ATOM 0 HB3 ARG A 550 3.158 7.602 -6.097 1.00 54.23 H new ATOM 0 HG2 ARG A 550 2.651 5.095 -5.879 1.00 5.12 H new ATOM 0 HG3 ARG A 550 1.650 5.509 -4.502 1.00 5.12 H new ATOM 0 HD2 ARG A 550 0.004 5.737 -6.053 1.00 23.32 H new ATOM 0 HD3 ARG A 550 0.711 7.318 -6.317 1.00 23.32 H new ATOM 0 HE ARG A 550 2.020 5.303 -7.944 1.00 24.34 H new ATOM 0 HH11 ARG A 550 -0.862 7.321 -7.658 1.00 12.14 H new ATOM 0 HH12 ARG A 550 -1.169 7.329 -9.398 1.00 12.14 H new ATOM 0 HH21 ARG A 550 1.621 5.318 -10.175 1.00 42.41 H new ATOM 0 HH22 ARG A 550 0.231 6.200 -10.818 1.00 42.41 H new ATOM 168 N ALA A 551 6.111 6.997 -6.000 1.00 64.21 N ATOM 169 CA ALA A 551 7.102 6.558 -6.976 1.00 53.45 C ATOM 170 C ALA A 551 8.177 5.699 -6.321 1.00 13.23 C ATOM 171 O ALA A 551 8.446 4.582 -6.760 1.00 52.54 O ATOM 172 CB ALA A 551 7.732 7.761 -7.665 1.00 31.43 C ATOM 0 H ALA A 551 6.158 7.989 -5.767 1.00 64.21 H new ATOM 0 HA ALA A 551 6.594 5.948 -7.723 1.00 53.45 H new ATOM 0 HB1 ALA A 551 8.470 7.419 -8.391 1.00 31.43 H new ATOM 0 HB2 ALA A 551 6.958 8.334 -8.176 1.00 31.43 H new ATOM 0 HB3 ALA A 551 8.219 8.392 -6.922 1.00 31.43 H new ATOM 178 N GLY A 552 8.789 6.228 -5.265 1.00 21.01 N ATOM 179 CA GLY A 552 9.828 5.495 -4.567 1.00 23.15 C ATOM 180 C GLY A 552 9.278 4.338 -3.757 1.00 14.11 C ATOM 181 O GLY A 552 9.790 3.220 -3.828 1.00 51.15 O ATOM 0 H GLY A 552 8.583 7.150 -4.881 1.00 21.01 H new ATOM 0 HA2 GLY A 552 10.550 5.117 -5.291 1.00 23.15 H new ATOM 0 HA3 GLY A 552 10.366 6.174 -3.905 1.00 23.15 H new ATOM 185 N VAL A 553 8.231 4.605 -2.981 1.00 3.21 N ATOM 186 CA VAL A 553 7.611 3.578 -2.154 1.00 31.33 C ATOM 187 C VAL A 553 7.256 2.346 -2.980 1.00 12.21 C ATOM 188 O VAL A 553 7.649 1.229 -2.649 1.00 63.41 O ATOM 189 CB VAL A 553 6.338 4.105 -1.464 1.00 44.24 C ATOM 190 CG1 VAL A 553 5.686 3.008 -0.637 1.00 54.33 C ATOM 191 CG2 VAL A 553 6.664 5.314 -0.600 1.00 34.40 C ATOM 0 H VAL A 553 7.795 5.524 -2.909 1.00 3.21 H new ATOM 0 HA VAL A 553 8.340 3.303 -1.392 1.00 31.33 H new ATOM 0 HB VAL A 553 5.630 4.416 -2.232 1.00 44.24 H new ATOM 0 HG11 VAL A 553 4.789 3.399 -0.157 1.00 54.33 H new ATOM 0 HG12 VAL A 553 5.417 2.174 -1.286 1.00 54.33 H new ATOM 0 HG13 VAL A 553 6.384 2.663 0.126 1.00 54.33 H new ATOM 0 HG21 VAL A 553 5.754 5.674 -0.120 1.00 34.40 H new ATOM 0 HG22 VAL A 553 7.389 5.031 0.163 1.00 34.40 H new ATOM 0 HG23 VAL A 553 7.082 6.104 -1.223 1.00 34.40 H new ATOM 201 N TYR A 554 6.508 2.561 -4.057 1.00 32.41 N ATOM 202 CA TYR A 554 6.097 1.467 -4.931 1.00 12.34 C ATOM 203 C TYR A 554 7.296 0.621 -5.346 1.00 61.01 C ATOM 204 O TYR A 554 7.225 -0.608 -5.374 1.00 41.22 O ATOM 205 CB TYR A 554 5.393 2.018 -6.173 1.00 22.51 C ATOM 206 CG TYR A 554 4.949 0.945 -7.141 1.00 54.13 C ATOM 207 CD1 TYR A 554 5.788 0.510 -8.160 1.00 55.21 C ATOM 208 CD2 TYR A 554 3.690 0.365 -7.037 1.00 71.10 C ATOM 209 CE1 TYR A 554 5.386 -0.469 -9.048 1.00 54.30 C ATOM 210 CE2 TYR A 554 3.281 -0.616 -7.919 1.00 55.35 C ATOM 211 CZ TYR A 554 4.131 -1.028 -8.924 1.00 62.31 C ATOM 212 OH TYR A 554 3.728 -2.005 -9.805 1.00 40.24 O ATOM 0 H TYR A 554 6.174 3.481 -4.346 1.00 32.41 H new ATOM 0 HA TYR A 554 5.403 0.834 -4.378 1.00 12.34 H new ATOM 0 HB2 TYR A 554 4.524 2.597 -5.861 1.00 22.51 H new ATOM 0 HB3 TYR A 554 6.065 2.704 -6.687 1.00 22.51 H new ATOM 0 HD1 TYR A 554 6.772 0.945 -8.259 1.00 55.21 H new ATOM 0 HD2 TYR A 554 3.020 0.687 -6.253 1.00 71.10 H new ATOM 0 HE1 TYR A 554 6.050 -0.795 -9.835 1.00 54.30 H new ATOM 0 HE2 TYR A 554 2.300 -1.058 -7.822 1.00 55.35 H new ATOM 0 HH TYR A 554 2.819 -2.294 -9.580 1.00 40.24 H new ATOM 222 N THR A 555 8.401 1.288 -5.667 1.00 55.35 N ATOM 223 CA THR A 555 9.616 0.599 -6.081 1.00 44.44 C ATOM 224 C THR A 555 10.049 -0.427 -5.040 1.00 15.42 C ATOM 225 O THR A 555 10.408 -1.555 -5.376 1.00 63.42 O ATOM 226 CB THR A 555 10.771 1.591 -6.318 1.00 71.40 C ATOM 227 OG1 THR A 555 10.328 2.669 -7.148 1.00 11.32 O ATOM 228 CG2 THR A 555 11.956 0.895 -6.971 1.00 53.21 C ATOM 0 H THR A 555 8.479 2.305 -5.648 1.00 55.35 H new ATOM 0 HA THR A 555 9.386 0.089 -7.016 1.00 44.44 H new ATOM 0 HB THR A 555 11.088 1.984 -5.352 1.00 71.40 H new ATOM 0 HG1 THR A 555 9.742 3.260 -6.631 1.00 11.32 H new ATOM 0 HG21 THR A 555 12.759 1.615 -7.129 1.00 53.21 H new ATOM 0 HG22 THR A 555 12.309 0.093 -6.323 1.00 53.21 H new ATOM 0 HG23 THR A 555 11.649 0.478 -7.930 1.00 53.21 H new ATOM 236 N LYS A 556 10.010 -0.029 -3.772 1.00 74.44 N ATOM 237 CA LYS A 556 10.395 -0.914 -2.680 1.00 63.41 C ATOM 238 C LYS A 556 9.290 -1.922 -2.380 1.00 4.24 C ATOM 239 O LYS A 556 9.561 -3.072 -2.032 1.00 0.44 O ATOM 240 CB LYS A 556 10.713 -0.100 -1.424 1.00 63.50 C ATOM 241 CG LYS A 556 12.192 0.203 -1.253 1.00 41.03 C ATOM 242 CD LYS A 556 12.613 1.406 -2.080 1.00 53.52 C ATOM 243 CE LYS A 556 14.082 1.740 -1.870 1.00 62.00 C ATOM 244 NZ LYS A 556 14.965 0.950 -2.772 1.00 32.23 N ATOM 0 H LYS A 556 9.715 0.902 -3.476 1.00 74.44 H new ATOM 0 HA LYS A 556 11.287 -1.461 -2.986 1.00 63.41 H new ATOM 0 HB2 LYS A 556 10.160 0.839 -1.460 1.00 63.50 H new ATOM 0 HB3 LYS A 556 10.359 -0.645 -0.549 1.00 63.50 H new ATOM 0 HG2 LYS A 556 12.407 0.390 -0.201 1.00 41.03 H new ATOM 0 HG3 LYS A 556 12.779 -0.666 -1.548 1.00 41.03 H new ATOM 0 HD2 LYS A 556 12.432 1.204 -3.136 1.00 53.52 H new ATOM 0 HD3 LYS A 556 12.001 2.267 -1.810 1.00 53.52 H new ATOM 0 HE2 LYS A 556 14.241 2.804 -2.046 1.00 62.00 H new ATOM 0 HE3 LYS A 556 14.354 1.544 -0.833 1.00 62.00 H new ATOM 0 HZ1 LYS A 556 15.958 1.207 -2.598 1.00 32.23 H new ATOM 0 HZ2 LYS A 556 14.832 -0.065 -2.587 1.00 32.23 H new ATOM 0 HZ3 LYS A 556 14.723 1.156 -3.762 1.00 32.23 H new ATOM 258 N LEU A 557 8.044 -1.483 -2.518 1.00 73.42 N ATOM 259 CA LEU A 557 6.896 -2.348 -2.263 1.00 44.11 C ATOM 260 C LEU A 557 6.968 -3.613 -3.112 1.00 63.51 C ATOM 261 O LEU A 557 6.427 -4.655 -2.738 1.00 4.11 O ATOM 262 CB LEU A 557 5.594 -1.599 -2.554 1.00 63.33 C ATOM 263 CG LEU A 557 4.994 -0.819 -1.384 1.00 15.22 C ATOM 264 CD1 LEU A 557 3.874 0.089 -1.867 1.00 13.20 C ATOM 265 CD2 LEU A 557 4.485 -1.773 -0.313 1.00 33.44 C ATOM 0 H LEU A 557 7.802 -0.534 -2.805 1.00 73.42 H new ATOM 0 HA LEU A 557 6.916 -2.636 -1.212 1.00 44.11 H new ATOM 0 HB2 LEU A 557 5.773 -0.904 -3.374 1.00 63.33 H new ATOM 0 HB3 LEU A 557 4.854 -2.319 -2.902 1.00 63.33 H new ATOM 0 HG LEU A 557 5.775 -0.197 -0.947 1.00 15.22 H new ATOM 0 HD11 LEU A 557 3.459 0.636 -1.021 1.00 13.20 H new ATOM 0 HD12 LEU A 557 4.268 0.795 -2.598 1.00 13.20 H new ATOM 0 HD13 LEU A 557 3.091 -0.513 -2.329 1.00 13.20 H new ATOM 0 HD21 LEU A 557 4.061 -1.201 0.512 1.00 33.44 H new ATOM 0 HD22 LEU A 557 3.718 -2.420 -0.737 1.00 33.44 H new ATOM 0 HD23 LEU A 557 5.311 -2.382 0.054 1.00 33.44 H new ATOM 277 N CYS A 558 7.641 -3.517 -4.253 1.00 41.32 N ATOM 278 CA CYS A 558 7.785 -4.654 -5.154 1.00 23.01 C ATOM 279 C CYS A 558 8.662 -5.735 -4.529 1.00 70.41 C ATOM 280 O CYS A 558 8.578 -6.906 -4.898 1.00 62.32 O ATOM 281 CB CYS A 558 8.384 -4.203 -6.488 1.00 34.22 C ATOM 282 SG CYS A 558 7.287 -3.156 -7.473 1.00 33.14 S ATOM 0 H CYS A 558 8.096 -2.663 -4.576 1.00 41.32 H new ATOM 0 HA CYS A 558 6.794 -5.072 -5.332 1.00 23.01 H new ATOM 0 HB2 CYS A 558 9.309 -3.660 -6.294 1.00 34.22 H new ATOM 0 HB3 CYS A 558 8.648 -5.085 -7.072 1.00 34.22 H new ATOM 0 HG CYS A 558 7.083 -2.034 -6.849 1.00 33.14 H new ATOM 288 N GLY A 559 9.503 -5.333 -3.582 1.00 4.01 N ATOM 289 CA GLY A 559 10.385 -6.278 -2.923 1.00 10.01 C ATOM 290 C GLY A 559 9.874 -6.692 -1.557 1.00 1.13 C ATOM 291 O GLY A 559 10.504 -7.491 -0.866 1.00 65.53 O ATOM 0 H GLY A 559 9.589 -4.369 -3.259 1.00 4.01 H new ATOM 0 HA2 GLY A 559 10.497 -7.163 -3.549 1.00 10.01 H new ATOM 0 HA3 GLY A 559 11.375 -5.834 -2.818 1.00 10.01 H new ATOM 295 N VAL A 560 8.727 -6.145 -1.166 1.00 23.15 N ATOM 296 CA VAL A 560 8.131 -6.461 0.127 1.00 64.23 C ATOM 297 C VAL A 560 6.783 -7.153 -0.043 1.00 4.30 C ATOM 298 O VAL A 560 6.357 -7.927 0.814 1.00 45.03 O ATOM 299 CB VAL A 560 7.942 -5.195 0.983 1.00 63.20 C ATOM 300 CG1 VAL A 560 7.517 -5.564 2.396 1.00 71.32 C ATOM 301 CG2 VAL A 560 9.220 -4.369 1.001 1.00 34.30 C ATOM 0 H VAL A 560 8.192 -5.481 -1.726 1.00 23.15 H new ATOM 0 HA VAL A 560 8.820 -7.135 0.636 1.00 64.23 H new ATOM 0 HB VAL A 560 7.152 -4.591 0.538 1.00 63.20 H new ATOM 0 HG11 VAL A 560 7.388 -4.657 2.986 1.00 71.32 H new ATOM 0 HG12 VAL A 560 6.575 -6.111 2.361 1.00 71.32 H new ATOM 0 HG13 VAL A 560 8.283 -6.189 2.855 1.00 71.32 H new ATOM 0 HG21 VAL A 560 9.069 -3.478 1.610 1.00 34.30 H new ATOM 0 HG22 VAL A 560 10.031 -4.963 1.422 1.00 34.30 H new ATOM 0 HG23 VAL A 560 9.477 -4.073 -0.016 1.00 34.30 H new ATOM 311 N PHE A 561 6.116 -6.867 -1.156 1.00 74.14 N ATOM 312 CA PHE A 561 4.814 -7.460 -1.440 1.00 72.31 C ATOM 313 C PHE A 561 4.523 -7.443 -2.938 1.00 53.01 C ATOM 314 O PHE A 561 5.114 -6.679 -3.702 1.00 35.40 O ATOM 315 CB PHE A 561 3.713 -6.711 -0.686 1.00 75.43 C ATOM 316 CG PHE A 561 3.583 -7.125 0.751 1.00 33.34 C ATOM 317 CD1 PHE A 561 2.918 -8.292 1.093 1.00 72.43 C ATOM 318 CD2 PHE A 561 4.124 -6.347 1.762 1.00 32.00 C ATOM 319 CE1 PHE A 561 2.797 -8.676 2.415 1.00 24.33 C ATOM 320 CE2 PHE A 561 4.006 -6.726 3.086 1.00 70.24 C ATOM 321 CZ PHE A 561 3.341 -7.892 3.413 1.00 11.42 C ATOM 0 H PHE A 561 6.455 -6.229 -1.876 1.00 74.14 H new ATOM 0 HA PHE A 561 4.834 -8.497 -1.104 1.00 72.31 H new ATOM 0 HB2 PHE A 561 3.916 -5.641 -0.731 1.00 75.43 H new ATOM 0 HB3 PHE A 561 2.761 -6.876 -1.191 1.00 75.43 H new ATOM 0 HD1 PHE A 561 2.489 -8.909 0.317 1.00 72.43 H new ATOM 0 HD2 PHE A 561 4.644 -5.434 1.513 1.00 32.00 H new ATOM 0 HE1 PHE A 561 2.277 -9.589 2.667 1.00 24.33 H new ATOM 0 HE2 PHE A 561 4.433 -6.111 3.864 1.00 70.24 H new ATOM 0 HZ PHE A 561 3.247 -8.190 4.447 1.00 11.42 H new ATOM 331 N PRO A 562 3.591 -8.306 -3.369 1.00 1.22 N ATOM 332 CA PRO A 562 3.199 -8.410 -4.778 1.00 4.51 C ATOM 333 C PRO A 562 2.428 -7.184 -5.257 1.00 74.20 C ATOM 334 O PRO A 562 2.011 -6.336 -4.468 1.00 72.12 O ATOM 335 CB PRO A 562 2.304 -9.650 -4.807 1.00 73.32 C ATOM 336 CG PRO A 562 1.764 -9.761 -3.423 1.00 43.23 C ATOM 337 CD PRO A 562 2.846 -9.246 -2.515 1.00 4.51 C ATOM 0 HA PRO A 562 4.064 -8.477 -5.438 1.00 4.51 H new ATOM 0 HB2 PRO A 562 1.502 -9.542 -5.537 1.00 73.32 H new ATOM 0 HB3 PRO A 562 2.869 -10.540 -5.084 1.00 73.32 H new ATOM 0 HG2 PRO A 562 0.851 -9.177 -3.312 1.00 43.23 H new ATOM 0 HG3 PRO A 562 1.512 -10.794 -3.184 1.00 43.23 H new ATOM 0 HD2 PRO A 562 2.431 -8.749 -1.638 1.00 4.51 H new ATOM 0 HD3 PRO A 562 3.484 -10.052 -2.153 1.00 4.51 H new ATOM 345 N PRO A 563 2.232 -7.088 -6.580 1.00 41.13 N ATOM 346 CA PRO A 563 1.509 -5.969 -7.194 1.00 70.43 C ATOM 347 C PRO A 563 0.018 -6.001 -6.877 1.00 52.53 C ATOM 348 O PRO A 563 -0.571 -4.983 -6.513 1.00 54.52 O ATOM 349 CB PRO A 563 1.741 -6.177 -8.693 1.00 60.20 C ATOM 350 CG PRO A 563 1.997 -7.638 -8.838 1.00 13.20 C ATOM 351 CD PRO A 563 2.702 -8.062 -7.580 1.00 50.22 C ATOM 0 HA PRO A 563 1.859 -5.005 -6.824 1.00 70.43 H new ATOM 0 HB2 PRO A 563 0.873 -5.868 -9.275 1.00 60.20 H new ATOM 0 HB3 PRO A 563 2.588 -5.590 -9.048 1.00 60.20 H new ATOM 0 HG2 PRO A 563 1.064 -8.187 -8.966 1.00 13.20 H new ATOM 0 HG3 PRO A 563 2.610 -7.841 -9.716 1.00 13.20 H new ATOM 0 HD2 PRO A 563 2.443 -9.083 -7.299 1.00 50.22 H new ATOM 0 HD3 PRO A 563 3.785 -8.028 -7.696 1.00 50.22 H new ATOM 359 N HIS A 564 -0.588 -7.176 -7.016 1.00 75.34 N ATOM 360 CA HIS A 564 -2.012 -7.340 -6.744 1.00 43.13 C ATOM 361 C HIS A 564 -2.357 -6.844 -5.343 1.00 22.10 C ATOM 362 O HIS A 564 -3.492 -6.449 -5.074 1.00 40.12 O ATOM 363 CB HIS A 564 -2.415 -8.806 -6.893 1.00 34.10 C ATOM 364 CG HIS A 564 -2.250 -9.604 -5.636 1.00 73.21 C ATOM 365 ND1 HIS A 564 -1.074 -10.240 -5.299 1.00 61.53 N ATOM 366 CD2 HIS A 564 -3.119 -9.865 -4.632 1.00 60.55 C ATOM 367 CE1 HIS A 564 -1.228 -10.861 -4.142 1.00 0.43 C ATOM 368 NE2 HIS A 564 -2.461 -10.648 -3.717 1.00 3.25 N ATOM 0 H HIS A 564 -0.115 -8.029 -7.315 1.00 75.34 H new ATOM 0 HA HIS A 564 -2.567 -6.744 -7.468 1.00 43.13 H new ATOM 0 HB2 HIS A 564 -3.456 -8.857 -7.212 1.00 34.10 H new ATOM 0 HB3 HIS A 564 -1.817 -9.260 -7.683 1.00 34.10 H new ATOM 0 HD2 HIS A 564 -4.140 -9.521 -4.564 1.00 60.55 H new ATOM 0 HE1 HIS A 564 -0.475 -11.443 -3.632 1.00 0.43 H new ATOM 0 HE2 HIS A 564 -2.859 -11.007 -2.849 1.00 3.25 H new ATOM 377 N LEU A 565 -1.371 -6.870 -4.453 1.00 32.14 N ATOM 378 CA LEU A 565 -1.570 -6.424 -3.077 1.00 62.14 C ATOM 379 C LEU A 565 -1.426 -4.910 -2.970 1.00 3.15 C ATOM 380 O LEU A 565 -2.365 -4.212 -2.586 1.00 70.04 O ATOM 381 CB LEU A 565 -0.568 -7.110 -2.148 1.00 24.51 C ATOM 382 CG LEU A 565 -1.064 -8.371 -1.438 1.00 14.42 C ATOM 383 CD1 LEU A 565 0.035 -8.962 -0.569 1.00 22.24 C ATOM 384 CD2 LEU A 565 -2.298 -8.061 -0.603 1.00 0.23 C ATOM 0 H LEU A 565 -0.426 -7.195 -4.659 1.00 32.14 H new ATOM 0 HA LEU A 565 -2.581 -6.697 -2.775 1.00 62.14 H new ATOM 0 HB2 LEU A 565 0.317 -7.369 -2.729 1.00 24.51 H new ATOM 0 HB3 LEU A 565 -0.254 -6.391 -1.391 1.00 24.51 H new ATOM 0 HG LEU A 565 -1.336 -9.108 -2.194 1.00 14.42 H new ATOM 0 HD11 LEU A 565 -0.336 -9.858 -0.072 1.00 22.24 H new ATOM 0 HD12 LEU A 565 0.891 -9.221 -1.192 1.00 22.24 H new ATOM 0 HD13 LEU A 565 0.339 -8.231 0.180 1.00 22.24 H new ATOM 0 HD21 LEU A 565 -2.638 -8.969 -0.105 1.00 0.23 H new ATOM 0 HD22 LEU A 565 -2.051 -7.307 0.145 1.00 0.23 H new ATOM 0 HD23 LEU A 565 -3.090 -7.684 -1.250 1.00 0.23 H new ATOM 396 N VAL A 566 -0.245 -4.407 -3.313 1.00 23.13 N ATOM 397 CA VAL A 566 0.021 -2.974 -3.257 1.00 43.24 C ATOM 398 C VAL A 566 -1.044 -2.189 -4.012 1.00 14.53 C ATOM 399 O VAL A 566 -1.641 -1.257 -3.471 1.00 14.21 O ATOM 400 CB VAL A 566 1.404 -2.637 -3.846 1.00 43.10 C ATOM 401 CG1 VAL A 566 1.647 -1.136 -3.815 1.00 10.23 C ATOM 402 CG2 VAL A 566 2.499 -3.379 -3.092 1.00 52.34 C ATOM 0 H VAL A 566 0.543 -4.970 -3.633 1.00 23.13 H new ATOM 0 HA VAL A 566 0.002 -2.689 -2.205 1.00 43.24 H new ATOM 0 HB VAL A 566 1.426 -2.962 -4.886 1.00 43.10 H new ATOM 0 HG11 VAL A 566 2.629 -0.918 -4.235 1.00 10.23 H new ATOM 0 HG12 VAL A 566 0.880 -0.631 -4.403 1.00 10.23 H new ATOM 0 HG13 VAL A 566 1.606 -0.782 -2.785 1.00 10.23 H new ATOM 0 HG21 VAL A 566 3.469 -3.130 -3.521 1.00 52.34 H new ATOM 0 HG22 VAL A 566 2.480 -3.086 -2.042 1.00 52.34 H new ATOM 0 HG23 VAL A 566 2.332 -4.453 -3.172 1.00 52.34 H new ATOM 412 N GLU A 567 -1.279 -2.570 -5.264 1.00 33.24 N ATOM 413 CA GLU A 567 -2.275 -1.899 -6.092 1.00 61.34 C ATOM 414 C GLU A 567 -3.614 -1.808 -5.366 1.00 72.44 C ATOM 415 O GLU A 567 -4.386 -0.874 -5.581 1.00 42.14 O ATOM 416 CB GLU A 567 -2.450 -2.641 -7.418 1.00 62.14 C ATOM 417 CG GLU A 567 -1.302 -2.429 -8.391 1.00 50.52 C ATOM 418 CD GLU A 567 -1.778 -2.111 -9.795 1.00 2.24 C ATOM 419 OE1 GLU A 567 -1.372 -2.828 -10.734 1.00 41.55 O ATOM 420 OE2 GLU A 567 -2.554 -1.147 -9.955 1.00 13.34 O ATOM 0 H GLU A 567 -0.794 -3.339 -5.727 1.00 33.24 H new ATOM 0 HA GLU A 567 -1.922 -0.888 -6.294 1.00 61.34 H new ATOM 0 HB2 GLU A 567 -2.552 -3.707 -7.217 1.00 62.14 H new ATOM 0 HB3 GLU A 567 -3.378 -2.315 -7.888 1.00 62.14 H new ATOM 0 HG2 GLU A 567 -0.672 -1.615 -8.032 1.00 50.52 H new ATOM 0 HG3 GLU A 567 -0.682 -3.325 -8.416 1.00 50.52 H new ATOM 428 N ALA A 568 -3.884 -2.787 -4.508 1.00 3.51 N ATOM 429 CA ALA A 568 -5.128 -2.817 -3.750 1.00 2.31 C ATOM 430 C ALA A 568 -5.031 -1.947 -2.502 1.00 15.53 C ATOM 431 O ALA A 568 -5.811 -1.010 -2.324 1.00 75.20 O ATOM 432 CB ALA A 568 -5.481 -4.248 -3.373 1.00 21.44 C ATOM 0 H ALA A 568 -3.257 -3.570 -4.321 1.00 3.51 H new ATOM 0 HA ALA A 568 -5.920 -2.413 -4.381 1.00 2.31 H new ATOM 0 HB1 ALA A 568 -6.413 -4.256 -2.807 1.00 21.44 H new ATOM 0 HB2 ALA A 568 -5.601 -4.844 -4.278 1.00 21.44 H new ATOM 0 HB3 ALA A 568 -4.683 -4.671 -2.763 1.00 21.44 H new ATOM 438 N VAL A 569 -4.072 -2.262 -1.638 1.00 1.23 N ATOM 439 CA VAL A 569 -3.874 -1.509 -0.406 1.00 2.34 C ATOM 440 C VAL A 569 -3.730 -0.018 -0.691 1.00 12.45 C ATOM 441 O VAL A 569 -4.136 0.820 0.114 1.00 50.10 O ATOM 442 CB VAL A 569 -2.628 -1.997 0.356 1.00 2.53 C ATOM 443 CG1 VAL A 569 -2.528 -1.311 1.711 1.00 31.30 C ATOM 444 CG2 VAL A 569 -2.660 -3.509 0.516 1.00 73.20 C ATOM 0 H VAL A 569 -3.419 -3.035 -1.769 1.00 1.23 H new ATOM 0 HA VAL A 569 -4.757 -1.675 0.212 1.00 2.34 H new ATOM 0 HB VAL A 569 -1.743 -1.735 -0.224 1.00 2.53 H new ATOM 0 HG11 VAL A 569 -1.642 -1.668 2.235 1.00 31.30 H new ATOM 0 HG12 VAL A 569 -2.455 -0.233 1.568 1.00 31.30 H new ATOM 0 HG13 VAL A 569 -3.415 -1.540 2.301 1.00 31.30 H new ATOM 0 HG21 VAL A 569 -1.772 -3.837 1.057 1.00 73.20 H new ATOM 0 HG22 VAL A 569 -3.551 -3.797 1.074 1.00 73.20 H new ATOM 0 HG23 VAL A 569 -2.680 -3.979 -0.467 1.00 73.20 H new ATOM 454 N MET A 570 -3.151 0.306 -1.842 1.00 43.21 N ATOM 455 CA MET A 570 -2.955 1.697 -2.234 1.00 63.04 C ATOM 456 C MET A 570 -4.288 2.437 -2.297 1.00 24.15 C ATOM 457 O MET A 570 -4.340 3.655 -2.125 1.00 64.11 O ATOM 458 CB MET A 570 -2.253 1.773 -3.591 1.00 65.33 C ATOM 459 CG MET A 570 -0.738 1.673 -3.498 1.00 52.31 C ATOM 460 SD MET A 570 0.102 2.830 -4.597 1.00 2.11 S ATOM 461 CE MET A 570 1.781 2.718 -3.983 1.00 43.35 C ATOM 0 H MET A 570 -2.809 -0.375 -2.520 1.00 43.21 H new ATOM 0 HA MET A 570 -2.328 2.175 -1.481 1.00 63.04 H new ATOM 0 HB2 MET A 570 -2.624 0.970 -4.228 1.00 65.33 H new ATOM 0 HB3 MET A 570 -2.518 2.713 -4.076 1.00 65.33 H new ATOM 0 HG2 MET A 570 -0.427 1.863 -2.471 1.00 52.31 H new ATOM 0 HG3 MET A 570 -0.429 0.657 -3.742 1.00 52.31 H new ATOM 0 HE1 MET A 570 2.072 3.672 -3.542 1.00 43.35 H new ATOM 0 HE2 MET A 570 1.840 1.936 -3.226 1.00 43.35 H new ATOM 0 HE3 MET A 570 2.454 2.479 -4.806 1.00 43.35 H new ATOM 471 N ARG A 571 -5.361 1.693 -2.542 1.00 40.21 N ATOM 472 CA ARG A 571 -6.693 2.280 -2.628 1.00 52.01 C ATOM 473 C ARG A 571 -7.262 2.544 -1.237 1.00 43.10 C ATOM 474 O ARG A 571 -8.312 3.171 -1.093 1.00 22.00 O ATOM 475 CB ARG A 571 -7.631 1.356 -3.406 1.00 54.14 C ATOM 476 CG ARG A 571 -9.004 1.957 -3.662 1.00 31.22 C ATOM 477 CD ARG A 571 -10.054 1.356 -2.742 1.00 13.32 C ATOM 478 NE ARG A 571 -11.123 2.304 -2.438 1.00 53.41 N ATOM 479 CZ ARG A 571 -12.157 2.021 -1.655 1.00 31.44 C ATOM 480 NH1 ARG A 571 -12.262 0.822 -1.098 1.00 64.33 N ATOM 481 NH2 ARG A 571 -13.089 2.937 -1.425 1.00 62.13 N ATOM 0 H ARG A 571 -5.335 0.683 -2.684 1.00 40.21 H new ATOM 0 HA ARG A 571 -6.610 3.231 -3.155 1.00 52.01 H new ATOM 0 HB2 ARG A 571 -7.170 1.105 -4.361 1.00 54.14 H new ATOM 0 HB3 ARG A 571 -7.749 0.424 -2.854 1.00 54.14 H new ATOM 0 HG2 ARG A 571 -8.964 3.036 -3.514 1.00 31.22 H new ATOM 0 HG3 ARG A 571 -9.289 1.788 -4.701 1.00 31.22 H new ATOM 0 HD2 ARG A 571 -10.479 0.468 -3.209 1.00 13.32 H new ATOM 0 HD3 ARG A 571 -9.581 1.033 -1.814 1.00 13.32 H new ATOM 0 HE ARG A 571 -11.072 3.236 -2.850 1.00 53.41 H new ATOM 0 HH11 ARG A 571 -11.547 0.115 -1.271 1.00 64.33 H new ATOM 0 HH12 ARG A 571 -13.057 0.607 -0.497 1.00 64.33 H new ATOM 0 HH21 ARG A 571 -13.012 3.861 -1.850 1.00 62.13 H new ATOM 0 HH22 ARG A 571 -13.883 2.717 -0.823 1.00 62.13 H new ATOM 495 N ARG A 572 -6.561 2.063 -0.216 1.00 21.34 N ATOM 496 CA ARG A 572 -6.996 2.246 1.164 1.00 73.52 C ATOM 497 C ARG A 572 -6.440 3.543 1.743 1.00 71.33 C ATOM 498 O ARG A 572 -7.115 4.235 2.505 1.00 24.43 O ATOM 499 CB ARG A 572 -6.552 1.060 2.023 1.00 41.33 C ATOM 500 CG ARG A 572 -7.205 1.024 3.395 1.00 62.24 C ATOM 501 CD ARG A 572 -7.350 -0.401 3.905 1.00 4.12 C ATOM 502 NE ARG A 572 -8.105 -0.461 5.153 1.00 34.34 N ATOM 503 CZ ARG A 572 -8.698 -1.562 5.601 1.00 33.43 C ATOM 504 NH1 ARG A 572 -8.622 -2.689 4.908 1.00 30.02 N ATOM 505 NH2 ARG A 572 -9.368 -1.537 6.747 1.00 22.51 N ATOM 0 H ARG A 572 -5.689 1.543 -0.318 1.00 21.34 H new ATOM 0 HA ARG A 572 -8.084 2.303 1.170 1.00 73.52 H new ATOM 0 HB2 ARG A 572 -6.782 0.134 1.496 1.00 41.33 H new ATOM 0 HB3 ARG A 572 -5.470 1.096 2.146 1.00 41.33 H new ATOM 0 HG2 ARG A 572 -6.608 1.605 4.099 1.00 62.24 H new ATOM 0 HG3 ARG A 572 -8.187 1.495 3.345 1.00 62.24 H new ATOM 0 HD2 ARG A 572 -7.850 -1.007 3.150 1.00 4.12 H new ATOM 0 HD3 ARG A 572 -6.361 -0.834 4.058 1.00 4.12 H new ATOM 0 HE ARG A 572 -8.181 0.389 5.712 1.00 34.34 H new ATOM 0 HH11 ARG A 572 -8.107 -2.713 4.028 1.00 30.02 H new ATOM 0 HH12 ARG A 572 -9.078 -3.533 5.255 1.00 30.02 H new ATOM 0 HH21 ARG A 572 -9.428 -0.672 7.284 1.00 22.51 H new ATOM 0 HH22 ARG A 572 -9.823 -2.383 7.090 1.00 22.51 H new ATOM 519 N PHE A 573 -5.204 3.867 1.374 1.00 31.42 N ATOM 520 CA PHE A 573 -4.557 5.080 1.858 1.00 45.54 C ATOM 521 C PHE A 573 -4.143 5.976 0.695 1.00 45.15 C ATOM 522 O PHE A 573 -2.969 6.061 0.329 1.00 72.42 O ATOM 523 CB PHE A 573 -3.332 4.728 2.705 1.00 61.14 C ATOM 524 CG PHE A 573 -3.678 4.197 4.067 1.00 53.22 C ATOM 525 CD1 PHE A 573 -4.245 2.941 4.212 1.00 11.11 C ATOM 526 CD2 PHE A 573 -3.436 4.954 5.202 1.00 40.45 C ATOM 527 CE1 PHE A 573 -4.566 2.451 5.464 1.00 2.44 C ATOM 528 CE2 PHE A 573 -3.754 4.469 6.457 1.00 12.31 C ATOM 529 CZ PHE A 573 -4.318 3.216 6.588 1.00 73.33 C ATOM 0 H PHE A 573 -4.632 3.307 0.742 1.00 31.42 H new ATOM 0 HA PHE A 573 -5.274 5.622 2.475 1.00 45.54 H new ATOM 0 HB2 PHE A 573 -2.735 3.986 2.175 1.00 61.14 H new ATOM 0 HB3 PHE A 573 -2.710 5.616 2.817 1.00 61.14 H new ATOM 0 HD1 PHE A 573 -4.438 2.338 3.337 1.00 11.11 H new ATOM 0 HD2 PHE A 573 -2.994 5.935 5.105 1.00 40.45 H new ATOM 0 HE1 PHE A 573 -5.010 1.472 5.564 1.00 2.44 H new ATOM 0 HE2 PHE A 573 -3.561 5.070 7.334 1.00 12.31 H new ATOM 0 HZ PHE A 573 -4.565 2.834 7.567 1.00 73.33 H new ATOM 539 N PRO A 574 -5.128 6.662 0.096 1.00 11.11 N ATOM 540 CA PRO A 574 -4.891 7.564 -1.034 1.00 72.23 C ATOM 541 C PRO A 574 -4.132 8.822 -0.625 1.00 2.00 C ATOM 542 O PRO A 574 -3.719 9.612 -1.473 1.00 21.22 O ATOM 543 CB PRO A 574 -6.304 7.922 -1.504 1.00 44.13 C ATOM 544 CG PRO A 574 -7.161 7.742 -0.300 1.00 4.04 C ATOM 545 CD PRO A 574 -6.548 6.611 0.479 1.00 34.32 C ATOM 0 HA PRO A 574 -4.275 7.099 -1.803 1.00 72.23 H new ATOM 0 HB2 PRO A 574 -6.351 8.946 -1.873 1.00 44.13 H new ATOM 0 HB3 PRO A 574 -6.626 7.274 -2.319 1.00 44.13 H new ATOM 0 HG2 PRO A 574 -7.193 8.654 0.296 1.00 4.04 H new ATOM 0 HG3 PRO A 574 -8.188 7.510 -0.583 1.00 4.04 H new ATOM 0 HD2 PRO A 574 -6.679 6.745 1.553 1.00 34.32 H new ATOM 0 HD3 PRO A 574 -7.000 5.654 0.220 1.00 34.32 H new ATOM 553 N GLN A 575 -3.953 9.000 0.680 1.00 24.03 N ATOM 554 CA GLN A 575 -3.243 10.162 1.201 1.00 12.23 C ATOM 555 C GLN A 575 -1.908 9.754 1.817 1.00 14.22 C ATOM 556 O GLN A 575 -1.050 10.598 2.080 1.00 42.23 O ATOM 557 CB GLN A 575 -4.099 10.884 2.243 1.00 11.24 C ATOM 558 CG GLN A 575 -4.202 10.142 3.566 1.00 24.32 C ATOM 559 CD GLN A 575 -5.044 10.882 4.586 1.00 24.42 C ATOM 560 OE1 GLN A 575 -6.080 10.387 5.031 1.00 61.41 O ATOM 561 NE2 GLN A 575 -4.601 12.075 4.965 1.00 15.54 N ATOM 0 H GLN A 575 -4.289 8.355 1.395 1.00 24.03 H new ATOM 0 HA GLN A 575 -3.047 10.839 0.370 1.00 12.23 H new ATOM 0 HB2 GLN A 575 -3.680 11.874 2.423 1.00 11.24 H new ATOM 0 HB3 GLN A 575 -5.101 11.031 1.839 1.00 11.24 H new ATOM 0 HG2 GLN A 575 -4.632 9.156 3.392 1.00 24.32 H new ATOM 0 HG3 GLN A 575 -3.202 9.987 3.970 1.00 24.32 H new ATOM 0 HE21 GLN A 575 -3.737 12.447 4.570 1.00 15.54 H new ATOM 0 HE22 GLN A 575 -5.125 12.619 5.651 1.00 15.54 H new ATOM 570 N LEU A 576 -1.740 8.456 2.045 1.00 50.23 N ATOM 571 CA LEU A 576 -0.509 7.935 2.630 1.00 42.43 C ATOM 572 C LEU A 576 -0.010 6.719 1.856 1.00 13.05 C ATOM 573 O LEU A 576 -0.693 5.697 1.779 1.00 30.24 O ATOM 574 CB LEU A 576 -0.736 7.565 4.096 1.00 24.43 C ATOM 575 CG LEU A 576 -0.002 8.424 5.127 1.00 54.12 C ATOM 576 CD1 LEU A 576 -0.263 7.908 6.534 1.00 52.42 C ATOM 577 CD2 LEU A 576 1.490 8.450 4.834 1.00 24.10 C ATOM 0 H LEU A 576 -2.440 7.745 1.834 1.00 50.23 H new ATOM 0 HA LEU A 576 0.251 8.714 2.572 1.00 42.43 H new ATOM 0 HB2 LEU A 576 -1.805 7.619 4.302 1.00 24.43 H new ATOM 0 HB3 LEU A 576 -0.436 6.527 4.238 1.00 24.43 H new ATOM 0 HG LEU A 576 -0.382 9.443 5.060 1.00 54.12 H new ATOM 0 HD11 LEU A 576 0.267 8.531 7.254 1.00 52.42 H new ATOM 0 HD12 LEU A 576 -1.332 7.943 6.742 1.00 52.42 H new ATOM 0 HD13 LEU A 576 0.089 6.880 6.616 1.00 52.42 H new ATOM 0 HD21 LEU A 576 1.996 9.066 5.577 1.00 24.10 H new ATOM 0 HD22 LEU A 576 1.886 7.435 4.873 1.00 24.10 H new ATOM 0 HD23 LEU A 576 1.659 8.868 3.841 1.00 24.10 H new ATOM 589 N LEU A 577 1.184 6.835 1.288 1.00 5.21 N ATOM 590 CA LEU A 577 1.777 5.743 0.522 1.00 15.21 C ATOM 591 C LEU A 577 3.130 5.345 1.100 1.00 2.51 C ATOM 592 O LEU A 577 4.154 5.954 0.786 1.00 23.13 O ATOM 593 CB LEU A 577 1.934 6.150 -0.944 1.00 63.34 C ATOM 594 CG LEU A 577 0.666 6.094 -1.796 1.00 50.34 C ATOM 595 CD1 LEU A 577 0.061 4.700 -1.761 1.00 34.51 C ATOM 596 CD2 LEU A 577 -0.343 7.128 -1.320 1.00 10.02 C ATOM 0 H LEU A 577 1.762 7.674 1.343 1.00 5.21 H new ATOM 0 HA LEU A 577 1.110 4.883 0.584 1.00 15.21 H new ATOM 0 HB2 LEU A 577 2.326 7.167 -0.978 1.00 63.34 H new ATOM 0 HB3 LEU A 577 2.684 5.504 -1.401 1.00 63.34 H new ATOM 0 HG LEU A 577 0.934 6.326 -2.827 1.00 50.34 H new ATOM 0 HD11 LEU A 577 -0.841 4.679 -2.373 1.00 34.51 H new ATOM 0 HD12 LEU A 577 0.781 3.981 -2.151 1.00 34.51 H new ATOM 0 HD13 LEU A 577 -0.192 4.439 -0.733 1.00 34.51 H new ATOM 0 HD21 LEU A 577 -1.239 7.073 -1.938 1.00 10.02 H new ATOM 0 HD22 LEU A 577 -0.606 6.928 -0.281 1.00 10.02 H new ATOM 0 HD23 LEU A 577 0.092 8.124 -1.399 1.00 10.02 H new ATOM 608 N ASP A 578 3.129 4.318 1.943 1.00 2.12 N ATOM 609 CA ASP A 578 4.358 3.836 2.562 1.00 62.44 C ATOM 610 C ASP A 578 4.500 2.327 2.384 1.00 44.23 C ATOM 611 O ASP A 578 3.518 1.599 2.236 1.00 50.34 O ATOM 612 CB ASP A 578 4.378 4.190 4.050 1.00 14.13 C ATOM 613 CG ASP A 578 5.505 5.140 4.404 1.00 51.42 C ATOM 614 OD1 ASP A 578 6.328 4.787 5.275 1.00 53.15 O ATOM 615 OD2 ASP A 578 5.565 6.236 3.809 1.00 1.20 O ATOM 0 H ASP A 578 2.291 3.803 2.213 1.00 2.12 H new ATOM 0 HA ASP A 578 5.199 4.323 2.069 1.00 62.44 H new ATOM 0 HB2 ASP A 578 3.425 4.642 4.326 1.00 14.13 H new ATOM 0 HB3 ASP A 578 4.479 3.277 4.636 1.00 14.13 H new ATOM 621 N PRO A 579 5.751 1.845 2.397 1.00 25.33 N ATOM 622 CA PRO A 579 6.052 0.418 2.238 1.00 3.52 C ATOM 623 C PRO A 579 5.617 -0.404 3.446 1.00 3.35 C ATOM 624 O PRO A 579 5.012 -1.465 3.301 1.00 71.25 O ATOM 625 CB PRO A 579 7.576 0.391 2.094 1.00 54.21 C ATOM 626 CG PRO A 579 8.044 1.624 2.786 1.00 40.33 C ATOM 627 CD PRO A 579 6.969 2.655 2.570 1.00 25.52 C ATOM 0 HA PRO A 579 5.522 -0.018 1.391 1.00 3.52 H new ATOM 0 HB2 PRO A 579 8.001 -0.504 2.549 1.00 54.21 H new ATOM 0 HB3 PRO A 579 7.875 0.388 1.046 1.00 54.21 H new ATOM 0 HG2 PRO A 579 8.200 1.440 3.849 1.00 40.33 H new ATOM 0 HG3 PRO A 579 8.997 1.962 2.378 1.00 40.33 H new ATOM 0 HD2 PRO A 579 6.884 3.332 3.420 1.00 25.52 H new ATOM 0 HD3 PRO A 579 7.171 3.269 1.693 1.00 25.52 H new ATOM 635 N GLN A 580 5.929 0.094 4.639 1.00 4.42 N ATOM 636 CA GLN A 580 5.570 -0.597 5.872 1.00 2.31 C ATOM 637 C GLN A 580 4.102 -0.368 6.216 1.00 2.43 C ATOM 638 O GLN A 580 3.378 -1.308 6.541 1.00 23.12 O ATOM 639 CB GLN A 580 6.456 -0.120 7.025 1.00 45.21 C ATOM 640 CG GLN A 580 7.827 -0.778 7.050 1.00 31.52 C ATOM 641 CD GLN A 580 8.958 0.230 7.047 1.00 64.24 C ATOM 642 OE1 GLN A 580 9.330 0.768 8.090 1.00 54.41 O ATOM 643 NE2 GLN A 580 9.515 0.491 5.870 1.00 63.24 N ATOM 0 H GLN A 580 6.429 0.972 4.777 1.00 4.42 H new ATOM 0 HA GLN A 580 5.727 -1.665 5.720 1.00 2.31 H new ATOM 0 HB2 GLN A 580 6.582 0.960 6.953 1.00 45.21 H new ATOM 0 HB3 GLN A 580 5.949 -0.320 7.969 1.00 45.21 H new ATOM 0 HG2 GLN A 580 7.908 -1.407 7.937 1.00 31.52 H new ATOM 0 HG3 GLN A 580 7.927 -1.433 6.185 1.00 31.52 H new ATOM 0 HE21 GLN A 580 9.176 0.022 5.030 1.00 63.24 H new ATOM 0 HE22 GLN A 580 10.282 1.160 5.806 1.00 63.24 H new ATOM 652 N GLN A 581 3.671 0.888 6.143 1.00 70.40 N ATOM 653 CA GLN A 581 2.289 1.238 6.448 1.00 40.34 C ATOM 654 C GLN A 581 1.318 0.361 5.665 1.00 43.25 C ATOM 655 O GLN A 581 0.451 -0.295 6.244 1.00 41.25 O ATOM 656 CB GLN A 581 2.033 2.713 6.130 1.00 21.51 C ATOM 657 CG GLN A 581 2.705 3.670 7.100 1.00 4.43 C ATOM 658 CD GLN A 581 2.605 5.116 6.657 1.00 42.21 C ATOM 659 OE1 GLN A 581 1.526 5.601 6.317 1.00 32.40 O ATOM 660 NE2 GLN A 581 3.735 5.816 6.658 1.00 34.05 N ATOM 0 H GLN A 581 4.258 1.678 5.876 1.00 70.40 H new ATOM 0 HA GLN A 581 2.124 1.068 7.512 1.00 40.34 H new ATOM 0 HB2 GLN A 581 2.386 2.925 5.121 1.00 21.51 H new ATOM 0 HB3 GLN A 581 0.959 2.896 6.137 1.00 21.51 H new ATOM 0 HG2 GLN A 581 2.249 3.563 8.084 1.00 4.43 H new ATOM 0 HG3 GLN A 581 3.755 3.398 7.204 1.00 4.43 H new ATOM 0 HE21 GLN A 581 4.608 5.375 6.947 1.00 34.05 H new ATOM 0 HE22 GLN A 581 3.729 6.794 6.369 1.00 34.05 H new ATOM 669 N LEU A 582 1.470 0.353 4.345 1.00 54.54 N ATOM 670 CA LEU A 582 0.606 -0.443 3.480 1.00 34.22 C ATOM 671 C LEU A 582 0.616 -1.909 3.903 1.00 30.51 C ATOM 672 O LEU A 582 -0.408 -2.589 3.847 1.00 15.51 O ATOM 673 CB LEU A 582 1.054 -0.319 2.023 1.00 5.24 C ATOM 674 CG LEU A 582 0.793 1.032 1.354 1.00 71.02 C ATOM 675 CD1 LEU A 582 1.516 1.114 0.019 1.00 40.10 C ATOM 676 CD2 LEU A 582 -0.701 1.255 1.169 1.00 41.33 C ATOM 0 H LEU A 582 2.183 0.889 3.850 1.00 54.54 H new ATOM 0 HA LEU A 582 -0.411 -0.062 3.574 1.00 34.22 H new ATOM 0 HB2 LEU A 582 2.123 -0.526 1.973 1.00 5.24 H new ATOM 0 HB3 LEU A 582 0.552 -1.093 1.442 1.00 5.24 H new ATOM 0 HG LEU A 582 1.180 1.819 2.002 1.00 71.02 H new ATOM 0 HD11 LEU A 582 1.319 2.082 -0.443 1.00 40.10 H new ATOM 0 HD12 LEU A 582 2.588 0.999 0.178 1.00 40.10 H new ATOM 0 HD13 LEU A 582 1.160 0.320 -0.637 1.00 40.10 H new ATOM 0 HD21 LEU A 582 -0.868 2.221 0.692 1.00 41.33 H new ATOM 0 HD22 LEU A 582 -1.112 0.464 0.542 1.00 41.33 H new ATOM 0 HD23 LEU A 582 -1.194 1.240 2.141 1.00 41.33 H new ATOM 688 N ALA A 583 1.780 -2.389 4.329 1.00 70.43 N ATOM 689 CA ALA A 583 1.922 -3.773 4.765 1.00 11.20 C ATOM 690 C ALA A 583 0.957 -4.091 5.902 1.00 30.52 C ATOM 691 O ALA A 583 0.336 -5.153 5.922 1.00 72.32 O ATOM 692 CB ALA A 583 3.355 -4.045 5.195 1.00 64.21 C ATOM 0 H ALA A 583 2.638 -1.840 4.381 1.00 70.43 H new ATOM 0 HA ALA A 583 1.677 -4.421 3.924 1.00 11.20 H new ATOM 0 HB1 ALA A 583 3.447 -5.082 5.518 1.00 64.21 H new ATOM 0 HB2 ALA A 583 4.027 -3.865 4.356 1.00 64.21 H new ATOM 0 HB3 ALA A 583 3.619 -3.383 6.020 1.00 64.21 H new ATOM 698 N ALA A 584 0.836 -3.164 6.847 1.00 62.54 N ATOM 699 CA ALA A 584 -0.055 -3.347 7.986 1.00 2.50 C ATOM 700 C ALA A 584 -1.456 -3.737 7.530 1.00 72.23 C ATOM 701 O ALA A 584 -2.107 -4.580 8.147 1.00 52.34 O ATOM 702 CB ALA A 584 -0.104 -2.078 8.825 1.00 72.32 C ATOM 0 H ALA A 584 1.344 -2.279 6.846 1.00 62.54 H new ATOM 0 HA ALA A 584 0.338 -4.159 8.597 1.00 2.50 H new ATOM 0 HB1 ALA A 584 -0.773 -2.228 9.673 1.00 72.32 H new ATOM 0 HB2 ALA A 584 0.896 -1.844 9.189 1.00 72.32 H new ATOM 0 HB3 ALA A 584 -0.471 -1.252 8.215 1.00 72.32 H new ATOM 708 N GLU A 585 -1.916 -3.118 6.447 1.00 3.23 N ATOM 709 CA GLU A 585 -3.242 -3.401 5.911 1.00 60.12 C ATOM 710 C GLU A 585 -3.265 -4.751 5.199 1.00 4.03 C ATOM 711 O GLU A 585 -4.268 -5.463 5.229 1.00 50.13 O ATOM 712 CB GLU A 585 -3.672 -2.296 4.945 1.00 53.44 C ATOM 713 CG GLU A 585 -4.202 -1.052 5.638 1.00 34.20 C ATOM 714 CD GLU A 585 -5.364 -1.352 6.567 1.00 65.24 C ATOM 715 OE1 GLU A 585 -5.611 -0.544 7.485 1.00 74.01 O ATOM 716 OE2 GLU A 585 -6.022 -2.395 6.374 1.00 55.12 O ATOM 0 H GLU A 585 -1.390 -2.418 5.924 1.00 3.23 H new ATOM 0 HA GLU A 585 -3.942 -3.438 6.745 1.00 60.12 H new ATOM 0 HB2 GLU A 585 -2.822 -2.020 4.321 1.00 53.44 H new ATOM 0 HB3 GLU A 585 -4.442 -2.686 4.280 1.00 53.44 H new ATOM 0 HG2 GLU A 585 -3.397 -0.587 6.207 1.00 34.20 H new ATOM 0 HG3 GLU A 585 -4.520 -0.329 4.886 1.00 34.20 H new ATOM 724 N ILE A 586 -2.151 -5.094 4.560 1.00 62.31 N ATOM 725 CA ILE A 586 -2.043 -6.358 3.842 1.00 22.30 C ATOM 726 C ILE A 586 -2.190 -7.543 4.790 1.00 34.41 C ATOM 727 O ILE A 586 -2.957 -8.472 4.526 1.00 23.15 O ATOM 728 CB ILE A 586 -0.697 -6.472 3.101 1.00 1.25 C ATOM 729 CG1 ILE A 586 -0.555 -5.342 2.080 1.00 15.10 C ATOM 730 CG2 ILE A 586 -0.579 -7.827 2.421 1.00 14.22 C ATOM 731 CD1 ILE A 586 0.859 -5.154 1.579 1.00 40.50 C ATOM 0 H ILE A 586 -1.312 -4.515 4.525 1.00 62.31 H new ATOM 0 HA ILE A 586 -2.853 -6.376 3.113 1.00 22.30 H new ATOM 0 HB ILE A 586 0.110 -6.382 3.828 1.00 1.25 H new ATOM 0 HG12 ILE A 586 -1.208 -5.546 1.232 1.00 15.10 H new ATOM 0 HG13 ILE A 586 -0.899 -4.411 2.531 1.00 15.10 H new ATOM 0 HG21 ILE A 586 0.377 -7.892 1.902 1.00 14.22 H new ATOM 0 HG22 ILE A 586 -0.639 -8.617 3.170 1.00 14.22 H new ATOM 0 HG23 ILE A 586 -1.390 -7.946 1.703 1.00 14.22 H new ATOM 0 HD11 ILE A 586 0.884 -4.336 0.859 1.00 40.50 H new ATOM 0 HD12 ILE A 586 1.514 -4.919 2.418 1.00 40.50 H new ATOM 0 HD13 ILE A 586 1.200 -6.071 1.099 1.00 40.50 H new ATOM 743 N LEU A 587 -1.453 -7.506 5.895 1.00 54.14 N ATOM 744 CA LEU A 587 -1.504 -8.577 6.884 1.00 44.11 C ATOM 745 C LEU A 587 -2.942 -8.872 7.295 1.00 74.33 C ATOM 746 O LEU A 587 -3.312 -10.027 7.509 1.00 42.45 O ATOM 747 CB LEU A 587 -0.677 -8.199 8.114 1.00 33.43 C ATOM 748 CG LEU A 587 0.822 -8.488 8.031 1.00 12.13 C ATOM 749 CD1 LEU A 587 1.605 -7.494 8.876 1.00 41.04 C ATOM 750 CD2 LEU A 587 1.116 -9.914 8.474 1.00 43.00 C ATOM 0 H LEU A 587 -0.813 -6.746 6.128 1.00 54.14 H new ATOM 0 HA LEU A 587 -1.084 -9.476 6.432 1.00 44.11 H new ATOM 0 HB2 LEU A 587 -0.811 -7.134 8.304 1.00 33.43 H new ATOM 0 HB3 LEU A 587 -1.082 -8.730 8.976 1.00 33.43 H new ATOM 0 HG LEU A 587 1.136 -8.379 6.993 1.00 12.13 H new ATOM 0 HD11 LEU A 587 2.670 -7.715 8.805 1.00 41.04 H new ATOM 0 HD12 LEU A 587 1.419 -6.483 8.514 1.00 41.04 H new ATOM 0 HD13 LEU A 587 1.287 -7.571 9.916 1.00 41.04 H new ATOM 0 HD21 LEU A 587 2.188 -10.102 8.408 1.00 43.00 H new ATOM 0 HD22 LEU A 587 0.786 -10.050 9.504 1.00 43.00 H new ATOM 0 HD23 LEU A 587 0.585 -10.613 7.827 1.00 43.00 H new