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 81:sc= 1.18 USER MOD Single : A 556 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 558 CYS SG : rot 67:sc= 0.406 USER MOD Single : A 564 HIS : no HD1:sc= -1.4 K(o=-1.4,f=-2.6!) USER MOD Single : A 570 MET CE :methyl -103:sc= -4.8! (180deg=-7.74!) USER MOD Single : A 575 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 580 GLN : amide:sc= -0.606 K(o=-0.61,f=-0.049) USER MOD Single : A 581 GLN : amide:sc= -2.37! C(o=-2.4!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 548 5.575 11.994 -5.509 1.00 23.43 N ATOM 107 CA LYS A 548 6.974 11.601 -5.377 1.00 52.43 C ATOM 108 C LYS A 548 7.121 10.428 -4.414 1.00 64.41 C ATOM 109 O LYS A 548 8.072 9.653 -4.508 1.00 64.10 O ATOM 110 CB LYS A 548 7.813 12.785 -4.889 1.00 74.22 C ATOM 111 CG LYS A 548 9.287 12.668 -5.236 1.00 14.55 C ATOM 112 CD LYS A 548 9.563 13.129 -6.657 1.00 0.43 C ATOM 113 CE LYS A 548 11.036 13.447 -6.863 1.00 62.12 C ATOM 114 NZ LYS A 548 11.396 14.785 -6.319 1.00 10.21 N ATOM 0 HA LYS A 548 7.333 11.289 -6.358 1.00 52.43 H new ATOM 0 HB2 LYS A 548 7.418 13.703 -5.323 1.00 74.22 H new ATOM 0 HB3 LYS A 548 7.708 12.873 -3.808 1.00 74.22 H new ATOM 0 HG2 LYS A 548 9.875 13.265 -4.538 1.00 14.55 H new ATOM 0 HG3 LYS A 548 9.608 11.633 -5.119 1.00 14.55 H new ATOM 0 HD2 LYS A 548 9.255 12.354 -7.359 1.00 0.43 H new ATOM 0 HD3 LYS A 548 8.965 14.013 -6.877 1.00 0.43 H new ATOM 0 HE2 LYS A 548 11.644 12.683 -6.379 1.00 62.12 H new ATOM 0 HE3 LYS A 548 11.269 13.413 -7.927 1.00 62.12 H new ATOM 0 HZ1 LYS A 548 12.408 14.964 -6.479 1.00 10.21 H new ATOM 0 HZ2 LYS A 548 10.835 15.517 -6.799 1.00 10.21 H new ATOM 0 HZ3 LYS A 548 11.197 14.810 -5.298 1.00 10.21 H new ATOM 128 N GLU A 549 6.174 10.303 -3.490 1.00 12.35 N ATOM 129 CA GLU A 549 6.199 9.224 -2.511 1.00 21.51 C ATOM 130 C GLU A 549 5.942 7.876 -3.180 1.00 3.35 C ATOM 131 O GLU A 549 6.786 6.980 -3.139 1.00 13.33 O ATOM 132 CB GLU A 549 5.156 9.471 -1.419 1.00 21.40 C ATOM 133 CG GLU A 549 5.747 9.990 -0.119 1.00 31.04 C ATOM 134 CD GLU A 549 6.856 9.103 0.413 1.00 22.24 C ATOM 135 OE1 GLU A 549 6.578 7.923 0.715 1.00 35.23 O ATOM 136 OE2 GLU A 549 8.001 9.587 0.528 1.00 55.02 O ATOM 0 H GLU A 549 5.380 10.936 -3.399 1.00 12.35 H new ATOM 0 HA GLU A 549 7.190 9.202 -2.058 1.00 21.51 H new ATOM 0 HB2 GLU A 549 4.421 10.188 -1.786 1.00 21.40 H new ATOM 0 HB3 GLU A 549 4.623 8.541 -1.220 1.00 21.40 H new ATOM 0 HG2 GLU A 549 6.136 10.996 -0.277 1.00 31.04 H new ATOM 0 HG3 GLU A 549 4.958 10.067 0.629 1.00 31.04 H new ATOM 144 N ARG A 550 4.771 7.741 -3.794 1.00 3.40 N ATOM 145 CA ARG A 550 4.402 6.504 -4.470 1.00 50.12 C ATOM 146 C ARG A 550 5.494 6.068 -5.441 1.00 44.03 C ATOM 147 O ARG A 550 5.733 4.875 -5.629 1.00 14.34 O ATOM 148 CB ARG A 550 3.080 6.682 -5.218 1.00 72.24 C ATOM 149 CG ARG A 550 2.347 5.376 -5.481 1.00 63.45 C ATOM 150 CD ARG A 550 1.402 5.495 -6.666 1.00 42.21 C ATOM 151 NE ARG A 550 1.967 4.908 -7.878 1.00 52.34 N ATOM 152 CZ ARG A 550 1.511 5.162 -9.100 1.00 3.22 C ATOM 153 NH1 ARG A 550 0.489 5.990 -9.270 1.00 63.22 N ATOM 154 NH2 ARG A 550 2.077 4.588 -10.153 1.00 44.42 N ATOM 0 H ARG A 550 4.062 8.473 -3.837 1.00 3.40 H new ATOM 0 HA ARG A 550 4.282 5.728 -3.714 1.00 50.12 H new ATOM 0 HB2 ARG A 550 2.432 7.342 -4.641 1.00 72.24 H new ATOM 0 HB3 ARG A 550 3.275 7.177 -6.169 1.00 72.24 H new ATOM 0 HG2 ARG A 550 3.071 4.583 -5.670 1.00 63.45 H new ATOM 0 HG3 ARG A 550 1.784 5.089 -4.593 1.00 63.45 H new ATOM 0 HD2 ARG A 550 0.460 5.001 -6.429 1.00 42.21 H new ATOM 0 HD3 ARG A 550 1.175 6.546 -6.844 1.00 42.21 H new ATOM 0 HE ARG A 550 2.755 4.268 -7.781 1.00 52.34 H new ATOM 0 HH11 ARG A 550 0.052 6.433 -8.462 1.00 63.22 H new ATOM 0 HH12 ARG A 550 0.140 6.184 -10.209 1.00 63.22 H new ATOM 0 HH21 ARG A 550 2.863 3.951 -10.025 1.00 44.42 H new ATOM 0 HH22 ARG A 550 1.726 4.784 -11.091 1.00 44.42 H new ATOM 168 N ALA A 551 6.153 7.043 -6.059 1.00 24.12 N ATOM 169 CA ALA A 551 7.221 6.760 -7.010 1.00 50.04 C ATOM 170 C ALA A 551 8.264 5.827 -6.404 1.00 72.44 C ATOM 171 O ALA A 551 8.512 4.738 -6.921 1.00 52.31 O ATOM 172 CB ALA A 551 7.874 8.055 -7.471 1.00 10.54 C ATOM 0 H ALA A 551 5.966 8.036 -5.918 1.00 24.12 H new ATOM 0 HA ALA A 551 6.782 6.259 -7.873 1.00 50.04 H new ATOM 0 HB1 ALA A 551 8.670 7.829 -8.181 1.00 10.54 H new ATOM 0 HB2 ALA A 551 7.128 8.688 -7.952 1.00 10.54 H new ATOM 0 HB3 ALA A 551 8.293 8.578 -6.611 1.00 10.54 H new ATOM 178 N GLY A 552 8.872 6.261 -5.304 1.00 51.04 N ATOM 179 CA GLY A 552 9.881 5.452 -4.647 1.00 23.41 C ATOM 180 C GLY A 552 9.281 4.321 -3.836 1.00 20.05 C ATOM 181 O GLY A 552 9.753 3.185 -3.896 1.00 13.35 O ATOM 0 H GLY A 552 8.684 7.158 -4.857 1.00 51.04 H new ATOM 0 HA2 GLY A 552 10.556 5.039 -5.397 1.00 23.41 H new ATOM 0 HA3 GLY A 552 10.481 6.085 -3.993 1.00 23.41 H new ATOM 185 N VAL A 553 8.237 4.631 -3.074 1.00 51.41 N ATOM 186 CA VAL A 553 7.571 3.632 -2.246 1.00 71.04 C ATOM 187 C VAL A 553 7.192 2.404 -3.066 1.00 53.12 C ATOM 188 O VAL A 553 7.585 1.283 -2.742 1.00 34.33 O ATOM 189 CB VAL A 553 6.303 4.205 -1.586 1.00 12.45 C ATOM 190 CG1 VAL A 553 5.594 3.134 -0.771 1.00 74.12 C ATOM 191 CG2 VAL A 553 6.652 5.404 -0.716 1.00 41.23 C ATOM 0 H VAL A 553 7.834 5.566 -3.013 1.00 51.41 H new ATOM 0 HA VAL A 553 8.278 3.343 -1.468 1.00 71.04 H new ATOM 0 HB VAL A 553 5.625 4.538 -2.371 1.00 12.45 H new ATOM 0 HG11 VAL A 553 4.701 3.558 -0.312 1.00 74.12 H new ATOM 0 HG12 VAL A 553 5.310 2.308 -1.424 1.00 74.12 H new ATOM 0 HG13 VAL A 553 6.263 2.767 0.008 1.00 74.12 H new ATOM 0 HG21 VAL A 553 5.745 5.797 -0.257 1.00 41.23 H new ATOM 0 HG22 VAL A 553 7.349 5.097 0.063 1.00 41.23 H new ATOM 0 HG23 VAL A 553 7.112 6.178 -1.331 1.00 41.23 H new ATOM 201 N TYR A 554 6.426 2.623 -4.129 1.00 40.15 N ATOM 202 CA TYR A 554 5.992 1.533 -4.996 1.00 44.13 C ATOM 203 C TYR A 554 7.180 0.690 -5.448 1.00 65.44 C ATOM 204 O TYR A 554 7.107 -0.539 -5.489 1.00 74.34 O ATOM 205 CB TYR A 554 5.253 2.086 -6.216 1.00 11.34 C ATOM 206 CG TYR A 554 4.820 1.020 -7.196 1.00 4.31 C ATOM 207 CD1 TYR A 554 3.624 0.335 -7.024 1.00 60.53 C ATOM 208 CD2 TYR A 554 5.607 0.699 -8.295 1.00 63.30 C ATOM 209 CE1 TYR A 554 3.225 -0.641 -7.918 1.00 2.45 C ATOM 210 CE2 TYR A 554 5.216 -0.274 -9.194 1.00 42.03 C ATOM 211 CZ TYR A 554 4.024 -0.941 -9.001 1.00 43.14 C ATOM 212 OH TYR A 554 3.631 -1.911 -9.894 1.00 24.31 O ATOM 0 H TYR A 554 6.093 3.545 -4.411 1.00 40.15 H new ATOM 0 HA TYR A 554 5.314 0.898 -4.425 1.00 44.13 H new ATOM 0 HB2 TYR A 554 4.375 2.637 -5.879 1.00 11.34 H new ATOM 0 HB3 TYR A 554 5.899 2.799 -6.729 1.00 11.34 H new ATOM 0 HD1 TYR A 554 2.995 0.569 -6.178 1.00 60.53 H new ATOM 0 HD2 TYR A 554 6.541 1.219 -8.449 1.00 63.30 H new ATOM 0 HE1 TYR A 554 2.293 -1.166 -7.769 1.00 2.45 H new ATOM 0 HE2 TYR A 554 5.840 -0.511 -10.043 1.00 42.03 H new ATOM 0 HH TYR A 554 4.306 -1.999 -10.599 1.00 24.31 H new ATOM 222 N THR A 555 8.279 1.360 -5.787 1.00 34.42 N ATOM 223 CA THR A 555 9.484 0.674 -6.237 1.00 14.25 C ATOM 224 C THR A 555 9.947 -0.354 -5.210 1.00 53.44 C ATOM 225 O THR A 555 10.301 -1.480 -5.559 1.00 54.15 O ATOM 226 CB THR A 555 10.629 1.668 -6.504 1.00 54.31 C ATOM 227 OG1 THR A 555 10.188 2.695 -7.399 1.00 31.40 O ATOM 228 CG2 THR A 555 11.836 0.957 -7.095 1.00 44.34 C ATOM 0 H THR A 555 8.358 2.377 -5.758 1.00 34.42 H new ATOM 0 HA THR A 555 9.230 0.165 -7.167 1.00 14.25 H new ATOM 0 HB THR A 555 10.920 2.116 -5.554 1.00 54.31 H new ATOM 0 HG1 THR A 555 9.679 3.368 -6.900 1.00 31.40 H new ATOM 0 HG21 THR A 555 12.632 1.680 -7.275 1.00 44.34 H new ATOM 0 HG22 THR A 555 12.187 0.196 -6.398 1.00 44.34 H new ATOM 0 HG23 THR A 555 11.555 0.485 -8.036 1.00 44.34 H new ATOM 236 N LYS A 556 9.943 0.041 -3.942 1.00 14.12 N ATOM 237 CA LYS A 556 10.361 -0.846 -2.862 1.00 75.52 C ATOM 238 C LYS A 556 9.267 -1.858 -2.535 1.00 72.34 C ATOM 239 O LYS A 556 9.551 -3.007 -2.194 1.00 43.15 O ATOM 240 CB LYS A 556 10.709 -0.035 -1.613 1.00 42.43 C ATOM 241 CG LYS A 556 12.189 0.285 -1.489 1.00 13.14 C ATOM 242 CD LYS A 556 12.564 1.513 -2.301 1.00 55.45 C ATOM 243 CE LYS A 556 14.035 1.863 -2.135 1.00 41.44 C ATOM 244 NZ LYS A 556 14.269 2.727 -0.945 1.00 30.35 N ATOM 0 H LYS A 556 9.655 0.970 -3.636 1.00 14.12 H new ATOM 0 HA LYS A 556 11.247 -1.388 -3.194 1.00 75.52 H new ATOM 0 HB2 LYS A 556 10.144 0.897 -1.626 1.00 42.43 H new ATOM 0 HB3 LYS A 556 10.390 -0.589 -0.730 1.00 42.43 H new ATOM 0 HG2 LYS A 556 12.440 0.450 -0.441 1.00 13.14 H new ATOM 0 HG3 LYS A 556 12.776 -0.569 -1.827 1.00 13.14 H new ATOM 0 HD2 LYS A 556 12.348 1.334 -3.354 1.00 55.45 H new ATOM 0 HD3 LYS A 556 11.950 2.358 -1.989 1.00 55.45 H new ATOM 0 HE2 LYS A 556 14.618 0.947 -2.039 1.00 41.44 H new ATOM 0 HE3 LYS A 556 14.390 2.374 -3.030 1.00 41.44 H new ATOM 0 HZ1 LYS A 556 15.283 2.943 -0.867 1.00 30.35 H new ATOM 0 HZ2 LYS A 556 13.733 3.612 -1.048 1.00 30.35 H new ATOM 0 HZ3 LYS A 556 13.954 2.230 -0.088 1.00 30.35 H new ATOM 258 N LEU A 557 8.016 -1.425 -2.642 1.00 34.11 N ATOM 259 CA LEU A 557 6.878 -2.294 -2.359 1.00 41.45 C ATOM 260 C LEU A 557 6.931 -3.556 -3.214 1.00 64.24 C ATOM 261 O LEU A 557 6.414 -4.604 -2.825 1.00 43.03 O ATOM 262 CB LEU A 557 5.567 -1.548 -2.610 1.00 75.20 C ATOM 263 CG LEU A 557 5.003 -0.764 -1.425 1.00 73.32 C ATOM 264 CD1 LEU A 557 3.872 0.148 -1.877 1.00 23.24 C ATOM 265 CD2 LEU A 557 4.522 -1.714 -0.337 1.00 13.41 C ATOM 0 H LEU A 557 7.763 -0.477 -2.923 1.00 34.11 H new ATOM 0 HA LEU A 557 6.927 -2.586 -1.310 1.00 41.45 H new ATOM 0 HB2 LEU A 557 5.719 -0.856 -3.438 1.00 75.20 H new ATOM 0 HB3 LEU A 557 4.817 -2.271 -2.932 1.00 75.20 H new ATOM 0 HG LEU A 557 5.799 -0.144 -1.013 1.00 73.32 H new ATOM 0 HD11 LEU A 557 3.483 0.698 -1.020 1.00 23.24 H new ATOM 0 HD12 LEU A 557 4.247 0.852 -2.620 1.00 23.24 H new ATOM 0 HD13 LEU A 557 3.074 -0.452 -2.316 1.00 23.24 H new ATOM 0 HD21 LEU A 557 4.124 -1.138 0.499 1.00 13.41 H new ATOM 0 HD22 LEU A 557 3.741 -2.360 -0.737 1.00 13.41 H new ATOM 0 HD23 LEU A 557 5.356 -2.325 0.008 1.00 13.41 H new ATOM 277 N CYS A 558 7.560 -3.448 -4.380 1.00 31.40 N ATOM 278 CA CYS A 558 7.682 -4.582 -5.290 1.00 10.20 C ATOM 279 C CYS A 558 8.593 -5.655 -4.704 1.00 13.42 C ATOM 280 O CYS A 558 8.520 -6.822 -5.086 1.00 15.45 O ATOM 281 CB CYS A 558 8.224 -4.119 -6.643 1.00 51.24 C ATOM 282 SG CYS A 558 7.078 -3.082 -7.583 1.00 1.34 S ATOM 0 H CYS A 558 7.993 -2.588 -4.717 1.00 31.40 H new ATOM 0 HA CYS A 558 6.690 -5.012 -5.431 1.00 10.20 H new ATOM 0 HB2 CYS A 558 9.149 -3.565 -6.481 1.00 51.24 H new ATOM 0 HB3 CYS A 558 8.477 -4.995 -7.240 1.00 51.24 H new ATOM 0 HG CYS A 558 6.912 -1.950 -6.967 1.00 1.34 H new ATOM 288 N GLY A 559 9.453 -5.251 -3.774 1.00 41.11 N ATOM 289 CA GLY A 559 10.367 -6.190 -3.151 1.00 42.22 C ATOM 290 C GLY A 559 9.895 -6.637 -1.782 1.00 61.11 C ATOM 291 O GLY A 559 10.507 -7.504 -1.159 1.00 24.30 O ATOM 0 H GLY A 559 9.533 -4.290 -3.441 1.00 41.11 H new ATOM 0 HA2 GLY A 559 10.482 -7.062 -3.795 1.00 42.22 H new ATOM 0 HA3 GLY A 559 11.351 -5.729 -3.060 1.00 42.22 H new ATOM 295 N VAL A 560 8.803 -6.043 -1.310 1.00 42.44 N ATOM 296 CA VAL A 560 8.250 -6.384 -0.006 1.00 14.24 C ATOM 297 C VAL A 560 6.913 -7.103 -0.147 1.00 74.43 C ATOM 298 O VAL A 560 6.522 -7.886 0.719 1.00 52.11 O ATOM 299 CB VAL A 560 8.057 -5.131 0.868 1.00 15.10 C ATOM 300 CG1 VAL A 560 7.668 -5.522 2.285 1.00 14.13 C ATOM 301 CG2 VAL A 560 9.318 -4.281 0.868 1.00 42.25 C ATOM 0 H VAL A 560 8.284 -5.323 -1.812 1.00 42.44 H new ATOM 0 HA VAL A 560 8.967 -7.047 0.478 1.00 14.24 H new ATOM 0 HB VAL A 560 7.247 -4.537 0.445 1.00 15.10 H new ATOM 0 HG11 VAL A 560 7.536 -4.623 2.887 1.00 14.13 H new ATOM 0 HG12 VAL A 560 6.735 -6.085 2.264 1.00 14.13 H new ATOM 0 HG13 VAL A 560 8.454 -6.139 2.721 1.00 14.13 H new ATOM 0 HG21 VAL A 560 9.163 -3.400 1.491 1.00 42.25 H new ATOM 0 HG22 VAL A 560 10.150 -4.864 1.264 1.00 42.25 H new ATOM 0 HG23 VAL A 560 9.547 -3.969 -0.151 1.00 42.25 H new ATOM 311 N PHE A 561 6.216 -6.833 -1.245 1.00 32.02 N ATOM 312 CA PHE A 561 4.921 -7.453 -1.501 1.00 73.42 C ATOM 313 C PHE A 561 4.598 -7.443 -2.992 1.00 12.32 C ATOM 314 O PHE A 561 5.155 -6.667 -3.768 1.00 41.44 O ATOM 315 CB PHE A 561 3.821 -6.727 -0.723 1.00 72.33 C ATOM 316 CG PHE A 561 3.733 -7.141 0.718 1.00 13.10 C ATOM 317 CD1 PHE A 561 3.112 -8.326 1.076 1.00 43.41 C ATOM 318 CD2 PHE A 561 4.273 -6.343 1.715 1.00 32.00 C ATOM 319 CE1 PHE A 561 3.029 -8.708 2.402 1.00 44.43 C ATOM 320 CE2 PHE A 561 4.193 -6.720 3.042 1.00 63.22 C ATOM 321 CZ PHE A 561 3.571 -7.904 3.386 1.00 63.24 C ATOM 0 H PHE A 561 6.526 -6.189 -1.972 1.00 32.02 H new ATOM 0 HA PHE A 561 4.970 -8.489 -1.165 1.00 73.42 H new ATOM 0 HB2 PHE A 561 3.999 -5.653 -0.774 1.00 72.33 H new ATOM 0 HB3 PHE A 561 2.862 -6.914 -1.206 1.00 72.33 H new ATOM 0 HD1 PHE A 561 2.688 -8.959 0.311 1.00 43.41 H new ATOM 0 HD2 PHE A 561 4.762 -5.417 1.452 1.00 32.00 H new ATOM 0 HE1 PHE A 561 2.541 -9.634 2.668 1.00 44.43 H new ATOM 0 HE2 PHE A 561 4.617 -6.089 3.810 1.00 63.22 H new ATOM 0 HZ PHE A 561 3.508 -8.201 4.423 1.00 63.24 H new ATOM 331 N PRO A 562 3.675 -8.326 -3.403 1.00 44.05 N ATOM 332 CA PRO A 562 3.256 -8.438 -4.804 1.00 23.14 C ATOM 333 C PRO A 562 2.448 -7.231 -5.265 1.00 45.24 C ATOM 334 O PRO A 562 2.024 -6.394 -4.468 1.00 65.51 O ATOM 335 CB PRO A 562 2.387 -9.699 -4.814 1.00 4.21 C ATOM 336 CG PRO A 562 1.881 -9.820 -3.418 1.00 35.41 C ATOM 337 CD PRO A 562 2.970 -9.282 -2.533 1.00 45.31 C ATOM 0 HA PRO A 562 4.108 -8.485 -5.482 1.00 23.14 H new ATOM 0 HB2 PRO A 562 1.567 -9.609 -5.526 1.00 4.21 H new ATOM 0 HB3 PRO A 562 2.965 -10.576 -5.103 1.00 4.21 H new ATOM 0 HG2 PRO A 562 0.958 -9.255 -3.288 1.00 35.41 H new ATOM 0 HG3 PRO A 562 1.657 -10.858 -3.173 1.00 35.41 H new ATOM 0 HD2 PRO A 562 2.564 -8.795 -1.647 1.00 45.31 H new ATOM 0 HD3 PRO A 562 3.633 -10.074 -2.185 1.00 45.31 H new ATOM 345 N PRO A 563 2.228 -7.135 -6.585 1.00 72.02 N ATOM 346 CA PRO A 563 1.468 -6.034 -7.183 1.00 53.30 C ATOM 347 C PRO A 563 -0.017 -6.101 -6.840 1.00 12.50 C ATOM 348 O PRO A 563 -0.626 -5.094 -6.475 1.00 23.23 O ATOM 349 CB PRO A 563 1.679 -6.231 -8.686 1.00 55.22 C ATOM 350 CG PRO A 563 1.966 -7.685 -8.840 1.00 40.23 C ATOM 351 CD PRO A 563 2.703 -8.095 -7.595 1.00 72.23 C ATOM 0 HA PRO A 563 1.801 -5.063 -6.816 1.00 53.30 H new ATOM 0 HB2 PRO A 563 0.794 -5.940 -9.252 1.00 55.22 H new ATOM 0 HB3 PRO A 563 2.506 -5.623 -9.053 1.00 55.22 H new ATOM 0 HG2 PRO A 563 1.044 -8.255 -8.953 1.00 40.23 H new ATOM 0 HG3 PRO A 563 2.568 -7.872 -9.729 1.00 40.23 H new ATOM 0 HD2 PRO A 563 2.473 -9.122 -7.312 1.00 72.23 H new ATOM 0 HD3 PRO A 563 3.783 -8.035 -7.729 1.00 72.23 H new ATOM 359 N HIS A 564 -0.594 -7.291 -6.960 1.00 53.14 N ATOM 360 CA HIS A 564 -2.009 -7.489 -6.662 1.00 43.35 C ATOM 361 C HIS A 564 -2.338 -7.007 -5.253 1.00 33.22 C ATOM 362 O HIS A 564 -3.480 -6.646 -4.961 1.00 30.11 O ATOM 363 CB HIS A 564 -2.381 -8.965 -6.810 1.00 50.43 C ATOM 364 CG HIS A 564 -2.163 -9.765 -5.563 1.00 12.23 C ATOM 365 ND1 HIS A 564 -0.967 -10.384 -5.265 1.00 32.02 N ATOM 366 CD2 HIS A 564 -2.997 -10.045 -4.534 1.00 21.14 C ATOM 367 CE1 HIS A 564 -1.076 -11.011 -4.107 1.00 44.45 C ATOM 368 NE2 HIS A 564 -2.296 -10.820 -3.642 1.00 35.11 N ATOM 0 H HIS A 564 -0.105 -8.134 -7.261 1.00 53.14 H new ATOM 0 HA HIS A 564 -2.592 -6.903 -7.373 1.00 43.35 H new ATOM 0 HB2 HIS A 564 -3.429 -9.040 -7.101 1.00 50.43 H new ATOM 0 HB3 HIS A 564 -1.793 -9.400 -7.618 1.00 50.43 H new ATOM 0 HD2 HIS A 564 -4.022 -9.720 -4.433 1.00 21.14 H new ATOM 0 HE1 HIS A 564 -0.298 -11.583 -3.623 1.00 44.45 H new ATOM 0 HE2 HIS A 564 -2.660 -11.188 -2.763 1.00 35.11 H new ATOM 377 N LEU A 565 -1.335 -7.004 -4.383 1.00 62.33 N ATOM 378 CA LEU A 565 -1.519 -6.568 -3.004 1.00 61.33 C ATOM 379 C LEU A 565 -1.423 -5.049 -2.896 1.00 50.10 C ATOM 380 O LEU A 565 -2.376 -4.384 -2.490 1.00 74.11 O ATOM 381 CB LEU A 565 -0.473 -7.222 -2.097 1.00 55.14 C ATOM 382 CG LEU A 565 -0.909 -8.504 -1.388 1.00 4.55 C ATOM 383 CD1 LEU A 565 0.226 -9.055 -0.538 1.00 72.30 C ATOM 384 CD2 LEU A 565 -2.142 -8.249 -0.533 1.00 4.21 C ATOM 0 H LEU A 565 -0.385 -7.299 -4.608 1.00 62.33 H new ATOM 0 HA LEU A 565 -2.514 -6.875 -2.682 1.00 61.33 H new ATOM 0 HB2 LEU A 565 0.410 -7.444 -2.696 1.00 55.14 H new ATOM 0 HB3 LEU A 565 -0.172 -6.497 -1.341 1.00 55.14 H new ATOM 0 HG LEU A 565 -1.164 -9.246 -2.145 1.00 4.55 H new ATOM 0 HD11 LEU A 565 -0.102 -9.968 -0.040 1.00 72.30 H new ATOM 0 HD12 LEU A 565 1.083 -9.276 -1.174 1.00 72.30 H new ATOM 0 HD13 LEU A 565 0.512 -8.316 0.211 1.00 72.30 H new ATOM 0 HD21 LEU A 565 -2.438 -9.173 -0.036 1.00 4.21 H new ATOM 0 HD22 LEU A 565 -1.915 -7.491 0.216 1.00 4.21 H new ATOM 0 HD23 LEU A 565 -2.958 -7.900 -1.166 1.00 4.21 H new ATOM 396 N VAL A 566 -0.267 -4.507 -3.264 1.00 41.54 N ATOM 397 CA VAL A 566 -0.048 -3.066 -3.212 1.00 63.44 C ATOM 398 C VAL A 566 -1.114 -2.319 -4.006 1.00 2.14 C ATOM 399 O VAL A 566 -1.749 -1.398 -3.495 1.00 4.41 O ATOM 400 CB VAL A 566 1.341 -2.690 -3.760 1.00 64.13 C ATOM 401 CG1 VAL A 566 1.546 -1.183 -3.709 1.00 12.22 C ATOM 402 CG2 VAL A 566 2.434 -3.411 -2.983 1.00 14.24 C ATOM 0 H VAL A 566 0.532 -5.043 -3.601 1.00 41.54 H new ATOM 0 HA VAL A 566 -0.109 -2.774 -2.164 1.00 63.44 H new ATOM 0 HB VAL A 566 1.398 -3.006 -4.802 1.00 64.13 H new ATOM 0 HG11 VAL A 566 2.533 -0.937 -4.100 1.00 12.22 H new ATOM 0 HG12 VAL A 566 0.783 -0.691 -4.313 1.00 12.22 H new ATOM 0 HG13 VAL A 566 1.469 -0.840 -2.677 1.00 12.22 H new ATOM 0 HG21 VAL A 566 3.409 -3.133 -3.384 1.00 14.24 H new ATOM 0 HG22 VAL A 566 2.380 -3.128 -1.932 1.00 14.24 H new ATOM 0 HG23 VAL A 566 2.297 -4.488 -3.076 1.00 14.24 H new ATOM 412 N GLU A 567 -1.305 -2.724 -5.258 1.00 4.00 N ATOM 413 CA GLU A 567 -2.295 -2.092 -6.122 1.00 71.43 C ATOM 414 C GLU A 567 -3.658 -2.038 -5.439 1.00 0.33 C ATOM 415 O GLU A 567 -4.454 -1.133 -5.689 1.00 61.35 O ATOM 416 CB GLU A 567 -2.406 -2.850 -7.447 1.00 0.03 C ATOM 417 CG GLU A 567 -1.217 -2.639 -8.370 1.00 3.31 C ATOM 418 CD GLU A 567 -1.370 -3.364 -9.692 1.00 73.34 C ATOM 419 OE1 GLU A 567 -0.543 -3.126 -10.598 1.00 14.21 O ATOM 420 OE2 GLU A 567 -2.316 -4.169 -9.823 1.00 42.23 O ATOM 0 H GLU A 567 -0.788 -3.486 -5.696 1.00 4.00 H new ATOM 0 HA GLU A 567 -1.967 -1.072 -6.321 1.00 71.43 H new ATOM 0 HB2 GLU A 567 -2.509 -3.915 -7.239 1.00 0.03 H new ATOM 0 HB3 GLU A 567 -3.314 -2.536 -7.961 1.00 0.03 H new ATOM 0 HG2 GLU A 567 -1.092 -1.573 -8.557 1.00 3.31 H new ATOM 0 HG3 GLU A 567 -0.310 -2.984 -7.873 1.00 3.31 H new ATOM 428 N ALA A 568 -3.919 -3.013 -4.575 1.00 12.02 N ATOM 429 CA ALA A 568 -5.185 -3.077 -3.854 1.00 54.23 C ATOM 430 C ALA A 568 -5.157 -2.187 -2.617 1.00 12.43 C ATOM 431 O ALA A 568 -5.975 -1.277 -2.475 1.00 4.00 O ATOM 432 CB ALA A 568 -5.500 -4.514 -3.466 1.00 63.20 C ATOM 0 H ALA A 568 -3.271 -3.770 -4.357 1.00 12.02 H new ATOM 0 HA ALA A 568 -5.970 -2.711 -4.515 1.00 54.23 H new ATOM 0 HB1 ALA A 568 -6.448 -4.546 -2.929 1.00 63.20 H new ATOM 0 HB2 ALA A 568 -5.572 -5.126 -4.365 1.00 63.20 H new ATOM 0 HB3 ALA A 568 -4.707 -4.900 -2.826 1.00 63.20 H new ATOM 438 N VAL A 569 -4.211 -2.454 -1.721 1.00 32.21 N ATOM 439 CA VAL A 569 -4.077 -1.676 -0.495 1.00 70.40 C ATOM 440 C VAL A 569 -4.004 -0.184 -0.796 1.00 75.35 C ATOM 441 O VAL A 569 -4.647 0.626 -0.130 1.00 22.34 O ATOM 442 CB VAL A 569 -2.823 -2.091 0.298 1.00 52.05 C ATOM 443 CG1 VAL A 569 -2.778 -1.374 1.638 1.00 2.23 C ATOM 444 CG2 VAL A 569 -2.790 -3.600 0.490 1.00 42.52 C ATOM 0 H VAL A 569 -3.526 -3.203 -1.822 1.00 32.21 H new ATOM 0 HA VAL A 569 -4.963 -1.879 0.107 1.00 70.40 H new ATOM 0 HB VAL A 569 -1.941 -1.801 -0.272 1.00 52.05 H new ATOM 0 HG11 VAL A 569 -1.886 -1.679 2.184 1.00 2.23 H new ATOM 0 HG12 VAL A 569 -2.752 -0.297 1.474 1.00 2.23 H new ATOM 0 HG13 VAL A 569 -3.664 -1.631 2.218 1.00 2.23 H new ATOM 0 HG21 VAL A 569 -1.898 -3.876 1.052 1.00 42.52 H new ATOM 0 HG22 VAL A 569 -3.677 -3.916 1.039 1.00 42.52 H new ATOM 0 HG23 VAL A 569 -2.772 -4.090 -0.483 1.00 42.52 H new ATOM 454 N MET A 570 -3.217 0.173 -1.806 1.00 21.22 N ATOM 455 CA MET A 570 -3.061 1.569 -2.197 1.00 34.32 C ATOM 456 C MET A 570 -4.415 2.200 -2.509 1.00 3.42 C ATOM 457 O MET A 570 -4.589 3.412 -2.381 1.00 30.11 O ATOM 458 CB MET A 570 -2.141 1.680 -3.413 1.00 40.35 C ATOM 459 CG MET A 570 -0.669 1.497 -3.081 1.00 62.35 C ATOM 460 SD MET A 570 0.419 2.294 -4.278 1.00 74.42 S ATOM 461 CE MET A 570 1.885 2.554 -3.283 1.00 53.23 C ATOM 0 H MET A 570 -2.678 -0.485 -2.368 1.00 21.22 H new ATOM 0 HA MET A 570 -2.613 2.107 -1.362 1.00 34.32 H new ATOM 0 HB2 MET A 570 -2.434 0.932 -4.150 1.00 40.35 H new ATOM 0 HB3 MET A 570 -2.282 2.656 -3.877 1.00 40.35 H new ATOM 0 HG2 MET A 570 -0.471 1.904 -2.089 1.00 62.35 H new ATOM 0 HG3 MET A 570 -0.440 0.432 -3.040 1.00 62.35 H new ATOM 0 HE1 MET A 570 1.940 3.600 -2.982 1.00 53.23 H new ATOM 0 HE2 MET A 570 1.839 1.923 -2.395 1.00 53.23 H new ATOM 0 HE3 MET A 570 2.770 2.297 -3.865 1.00 53.23 H new ATOM 471 N ARG A 571 -5.369 1.371 -2.918 1.00 53.23 N ATOM 472 CA ARG A 571 -6.706 1.849 -3.250 1.00 53.41 C ATOM 473 C ARG A 571 -7.417 2.379 -2.008 1.00 42.15 C ATOM 474 O ARG A 571 -8.384 3.134 -2.110 1.00 14.43 O ATOM 475 CB ARG A 571 -7.530 0.726 -3.882 1.00 72.33 C ATOM 476 CG ARG A 571 -8.826 1.204 -4.515 1.00 71.12 C ATOM 477 CD ARG A 571 -9.996 0.312 -4.132 1.00 22.21 C ATOM 478 NE ARG A 571 -11.157 0.533 -4.989 1.00 75.43 N ATOM 479 CZ ARG A 571 -11.211 0.164 -6.264 1.00 72.33 C ATOM 480 NH1 ARG A 571 -10.175 -0.442 -6.826 1.00 5.13 N ATOM 481 NH2 ARG A 571 -12.303 0.399 -6.979 1.00 53.20 N ATOM 0 H ARG A 571 -5.241 0.365 -3.028 1.00 53.23 H new ATOM 0 HA ARG A 571 -6.606 2.664 -3.967 1.00 53.41 H new ATOM 0 HB2 ARG A 571 -6.927 0.227 -4.641 1.00 72.33 H new ATOM 0 HB3 ARG A 571 -7.761 -0.017 -3.119 1.00 72.33 H new ATOM 0 HG2 ARG A 571 -9.030 2.228 -4.201 1.00 71.12 H new ATOM 0 HG3 ARG A 571 -8.718 1.219 -5.600 1.00 71.12 H new ATOM 0 HD2 ARG A 571 -9.692 -0.733 -4.197 1.00 22.21 H new ATOM 0 HD3 ARG A 571 -10.271 0.500 -3.094 1.00 22.21 H new ATOM 0 HE ARG A 571 -11.972 0.996 -4.587 1.00 75.43 H new ATOM 0 HH11 ARG A 571 -9.334 -0.626 -6.279 1.00 5.13 H new ATOM 0 HH12 ARG A 571 -10.219 -0.724 -7.805 1.00 5.13 H new ATOM 0 HH21 ARG A 571 -13.103 0.864 -6.550 1.00 53.20 H new ATOM 0 HH22 ARG A 571 -12.343 0.115 -7.958 1.00 53.20 H new ATOM 495 N ARG A 572 -6.932 1.978 -0.838 1.00 62.13 N ATOM 496 CA ARG A 572 -7.522 2.411 0.423 1.00 44.25 C ATOM 497 C ARG A 572 -6.851 3.685 0.928 1.00 2.32 C ATOM 498 O ARG A 572 -7.488 4.525 1.563 1.00 14.10 O ATOM 499 CB ARG A 572 -7.399 1.306 1.474 1.00 13.33 C ATOM 500 CG ARG A 572 -8.245 1.549 2.713 1.00 24.35 C ATOM 501 CD ARG A 572 -8.085 0.425 3.725 1.00 53.11 C ATOM 502 NE ARG A 572 -8.345 0.876 5.090 1.00 44.11 N ATOM 503 CZ ARG A 572 -8.659 0.057 6.088 1.00 42.14 C ATOM 504 NH1 ARG A 572 -8.752 -1.248 5.874 1.00 51.24 N ATOM 505 NH2 ARG A 572 -8.879 0.543 7.302 1.00 74.52 N ATOM 0 H ARG A 572 -6.132 1.354 -0.737 1.00 62.13 H new ATOM 0 HA ARG A 572 -8.577 2.621 0.248 1.00 44.25 H new ATOM 0 HB2 ARG A 572 -7.690 0.356 1.026 1.00 13.33 H new ATOM 0 HB3 ARG A 572 -6.354 1.212 1.770 1.00 13.33 H new ATOM 0 HG2 ARG A 572 -7.959 2.496 3.171 1.00 24.35 H new ATOM 0 HG3 ARG A 572 -9.293 1.637 2.428 1.00 24.35 H new ATOM 0 HD2 ARG A 572 -8.768 -0.387 3.475 1.00 53.11 H new ATOM 0 HD3 ARG A 572 -7.074 0.022 3.663 1.00 53.11 H new ATOM 0 HE ARG A 572 -8.282 1.875 5.288 1.00 44.11 H new ATOM 0 HH11 ARG A 572 -8.582 -1.625 4.942 1.00 51.24 H new ATOM 0 HH12 ARG A 572 -8.993 -1.875 6.642 1.00 51.24 H new ATOM 0 HH21 ARG A 572 -8.807 1.546 7.470 1.00 74.52 H new ATOM 0 HH22 ARG A 572 -9.120 -0.087 8.067 1.00 74.52 H new ATOM 519 N PHE A 573 -5.560 3.821 0.642 1.00 25.03 N ATOM 520 CA PHE A 573 -4.801 4.992 1.068 1.00 31.43 C ATOM 521 C PHE A 573 -4.359 5.820 -0.134 1.00 22.30 C ATOM 522 O PHE A 573 -3.189 5.823 -0.521 1.00 15.22 O ATOM 523 CB PHE A 573 -3.581 4.565 1.885 1.00 25.43 C ATOM 524 CG PHE A 573 -3.931 3.844 3.156 1.00 0.14 C ATOM 525 CD1 PHE A 573 -4.324 2.516 3.129 1.00 74.10 C ATOM 526 CD2 PHE A 573 -3.868 4.496 4.378 1.00 71.25 C ATOM 527 CE1 PHE A 573 -4.649 1.850 4.297 1.00 44.44 C ATOM 528 CE2 PHE A 573 -4.190 3.835 5.548 1.00 45.13 C ATOM 529 CZ PHE A 573 -4.581 2.511 5.507 1.00 34.32 C ATOM 0 H PHE A 573 -5.017 3.135 0.117 1.00 25.03 H new ATOM 0 HA PHE A 573 -5.449 5.608 1.692 1.00 31.43 H new ATOM 0 HB2 PHE A 573 -2.952 3.919 1.272 1.00 25.43 H new ATOM 0 HB3 PHE A 573 -2.990 5.448 2.129 1.00 25.43 H new ATOM 0 HD1 PHE A 573 -4.377 1.994 2.185 1.00 74.10 H new ATOM 0 HD2 PHE A 573 -3.564 5.532 4.416 1.00 71.25 H new ATOM 0 HE1 PHE A 573 -4.955 0.815 4.262 1.00 44.44 H new ATOM 0 HE2 PHE A 573 -4.136 4.353 6.494 1.00 45.13 H new ATOM 0 HZ PHE A 573 -4.833 1.993 6.421 1.00 34.32 H new ATOM 539 N PRO A 574 -5.314 6.540 -0.740 1.00 21.11 N ATOM 540 CA PRO A 574 -5.048 7.386 -1.908 1.00 24.54 C ATOM 541 C PRO A 574 -4.211 8.611 -1.555 1.00 44.45 C ATOM 542 O PRO A 574 -3.690 9.292 -2.439 1.00 21.33 O ATOM 543 CB PRO A 574 -6.445 7.807 -2.366 1.00 52.32 C ATOM 544 CG PRO A 574 -7.289 7.721 -1.141 1.00 43.31 C ATOM 545 CD PRO A 574 -6.728 6.584 -0.332 1.00 72.52 C ATOM 0 HA PRO A 574 -4.475 6.860 -2.672 1.00 24.54 H new ATOM 0 HB2 PRO A 574 -6.440 8.818 -2.773 1.00 52.32 H new ATOM 0 HB3 PRO A 574 -6.819 7.150 -3.151 1.00 52.32 H new ATOM 0 HG2 PRO A 574 -7.257 8.654 -0.578 1.00 43.31 H new ATOM 0 HG3 PRO A 574 -8.333 7.540 -1.398 1.00 43.31 H new ATOM 0 HD2 PRO A 574 -6.832 6.763 0.738 1.00 72.52 H new ATOM 0 HD3 PRO A 574 -7.238 5.646 -0.550 1.00 72.52 H new ATOM 553 N GLN A 575 -4.085 8.885 -0.262 1.00 1.13 N ATOM 554 CA GLN A 575 -3.310 10.029 0.205 1.00 34.31 C ATOM 555 C GLN A 575 -2.067 9.572 0.961 1.00 43.25 C ATOM 556 O GLN A 575 -1.153 10.361 1.208 1.00 50.21 O ATOM 557 CB GLN A 575 -4.169 10.920 1.105 1.00 54.03 C ATOM 558 CG GLN A 575 -4.411 10.337 2.487 1.00 71.43 C ATOM 559 CD GLN A 575 -5.242 11.248 3.369 1.00 45.24 C ATOM 560 OE1 GLN A 575 -6.364 10.911 3.747 1.00 51.41 O ATOM 561 NE2 GLN A 575 -4.693 12.411 3.701 1.00 14.52 N ATOM 0 H GLN A 575 -4.509 8.331 0.482 1.00 1.13 H new ATOM 0 HA GLN A 575 -2.993 10.602 -0.667 1.00 34.31 H new ATOM 0 HB2 GLN A 575 -3.685 11.891 1.209 1.00 54.03 H new ATOM 0 HB3 GLN A 575 -5.130 11.093 0.620 1.00 54.03 H new ATOM 0 HG2 GLN A 575 -4.915 9.375 2.388 1.00 71.43 H new ATOM 0 HG3 GLN A 575 -3.452 10.147 2.969 1.00 71.43 H new ATOM 0 HE21 GLN A 575 -3.760 12.649 3.365 1.00 14.52 H new ATOM 0 HE22 GLN A 575 -5.205 13.066 4.292 1.00 14.52 H new ATOM 570 N LEU A 576 -2.037 8.295 1.325 1.00 13.02 N ATOM 571 CA LEU A 576 -0.904 7.734 2.053 1.00 34.44 C ATOM 572 C LEU A 576 -0.311 6.545 1.303 1.00 42.32 C ATOM 573 O LEU A 576 -1.002 5.564 1.025 1.00 21.24 O ATOM 574 CB LEU A 576 -1.338 7.301 3.455 1.00 4.23 C ATOM 575 CG LEU A 576 -0.692 8.054 4.619 1.00 13.52 C ATOM 576 CD1 LEU A 576 -1.117 7.448 5.948 1.00 72.13 C ATOM 577 CD2 LEU A 576 0.823 8.043 4.487 1.00 42.33 C ATOM 0 H LEU A 576 -2.784 7.629 1.128 1.00 13.02 H new ATOM 0 HA LEU A 576 -0.139 8.506 2.138 1.00 34.44 H new ATOM 0 HB2 LEU A 576 -2.419 7.414 3.530 1.00 4.23 H new ATOM 0 HB3 LEU A 576 -1.120 6.239 3.570 1.00 4.23 H new ATOM 0 HG LEU A 576 -1.032 9.089 4.589 1.00 13.52 H new ATOM 0 HD11 LEU A 576 -0.648 7.997 6.765 1.00 72.13 H new ATOM 0 HD12 LEU A 576 -2.201 7.509 6.046 1.00 72.13 H new ATOM 0 HD13 LEU A 576 -0.807 6.404 5.987 1.00 72.13 H new ATOM 0 HD21 LEU A 576 1.265 8.583 5.324 1.00 42.33 H new ATOM 0 HD22 LEU A 576 1.181 7.013 4.490 1.00 42.33 H new ATOM 0 HD23 LEU A 576 1.110 8.524 3.552 1.00 42.33 H new ATOM 589 N LEU A 577 0.975 6.639 0.979 1.00 15.22 N ATOM 590 CA LEU A 577 1.663 5.571 0.264 1.00 54.45 C ATOM 591 C LEU A 577 2.991 5.234 0.934 1.00 40.22 C ATOM 592 O LEU A 577 4.001 5.899 0.700 1.00 23.34 O ATOM 593 CB LEU A 577 1.901 5.977 -1.192 1.00 63.21 C ATOM 594 CG LEU A 577 0.658 6.056 -2.078 1.00 41.33 C ATOM 595 CD1 LEU A 577 -0.162 4.780 -1.965 1.00 2.35 C ATOM 596 CD2 LEU A 577 -0.184 7.269 -1.708 1.00 55.05 C ATOM 0 H LEU A 577 1.561 7.444 1.200 1.00 15.22 H new ATOM 0 HA LEU A 577 1.030 4.684 0.289 1.00 54.45 H new ATOM 0 HB2 LEU A 577 2.392 6.950 -1.201 1.00 63.21 H new ATOM 0 HB3 LEU A 577 2.596 5.265 -1.638 1.00 63.21 H new ATOM 0 HG LEU A 577 0.980 6.164 -3.114 1.00 41.33 H new ATOM 0 HD11 LEU A 577 -1.043 4.856 -2.603 1.00 2.35 H new ATOM 0 HD12 LEU A 577 0.443 3.930 -2.280 1.00 2.35 H new ATOM 0 HD13 LEU A 577 -0.475 4.639 -0.930 1.00 2.35 H new ATOM 0 HD21 LEU A 577 -1.065 7.310 -2.349 1.00 55.05 H new ATOM 0 HD22 LEU A 577 -0.496 7.191 -0.667 1.00 55.05 H new ATOM 0 HD23 LEU A 577 0.405 8.176 -1.843 1.00 55.05 H new ATOM 608 N ASP A 578 2.983 4.199 1.764 1.00 35.15 N ATOM 609 CA ASP A 578 4.188 3.772 2.466 1.00 21.23 C ATOM 610 C ASP A 578 4.429 2.278 2.272 1.00 21.34 C ATOM 611 O ASP A 578 3.498 1.491 2.101 1.00 60.10 O ATOM 612 CB ASP A 578 4.077 4.093 3.958 1.00 43.42 C ATOM 613 CG ASP A 578 4.727 5.416 4.313 1.00 0.04 C ATOM 614 OD1 ASP A 578 4.440 6.422 3.631 1.00 13.25 O ATOM 615 OD2 ASP A 578 5.523 5.445 5.276 1.00 40.52 O ATOM 0 H ASP A 578 2.155 3.639 1.968 1.00 35.15 H new ATOM 0 HA ASP A 578 5.034 4.317 2.047 1.00 21.23 H new ATOM 0 HB2 ASP A 578 3.026 4.119 4.244 1.00 43.42 H new ATOM 0 HB3 ASP A 578 4.545 3.295 4.535 1.00 43.42 H new ATOM 621 N PRO A 579 5.709 1.876 2.300 1.00 35.00 N ATOM 622 CA PRO A 579 6.102 0.474 2.129 1.00 51.14 C ATOM 623 C PRO A 579 5.702 -0.389 3.320 1.00 63.33 C ATOM 624 O PRO A 579 5.117 -1.459 3.154 1.00 54.32 O ATOM 625 CB PRO A 579 7.625 0.545 2.006 1.00 5.33 C ATOM 626 CG PRO A 579 8.005 1.798 2.721 1.00 72.34 C ATOM 627 CD PRO A 579 6.870 2.759 2.500 1.00 14.22 C ATOM 0 HA PRO A 579 5.613 0.015 1.270 1.00 51.14 H new ATOM 0 HB2 PRO A 579 8.100 -0.327 2.456 1.00 5.33 H new ATOM 0 HB3 PRO A 579 7.937 0.575 0.962 1.00 5.33 H new ATOM 0 HG2 PRO A 579 8.157 1.610 3.784 1.00 72.34 H new ATOM 0 HG3 PRO A 579 8.940 2.202 2.332 1.00 72.34 H new ATOM 0 HD2 PRO A 579 6.730 3.419 3.356 1.00 14.22 H new ATOM 0 HD3 PRO A 579 7.045 3.395 1.632 1.00 14.22 H new ATOM 635 N GLN A 580 6.024 0.081 4.521 1.00 53.21 N ATOM 636 CA GLN A 580 5.698 -0.650 5.740 1.00 44.53 C ATOM 637 C GLN A 580 4.243 -0.425 6.136 1.00 32.12 C ATOM 638 O GLN A 580 3.501 -1.378 6.375 1.00 53.23 O ATOM 639 CB GLN A 580 6.622 -0.219 6.880 1.00 21.02 C ATOM 640 CG GLN A 580 8.038 -0.757 6.752 1.00 44.14 C ATOM 641 CD GLN A 580 9.091 0.292 7.052 1.00 72.41 C ATOM 642 OE1 GLN A 580 9.980 0.077 7.876 1.00 73.44 O ATOM 643 NE2 GLN A 580 8.995 1.436 6.384 1.00 23.42 N ATOM 0 H GLN A 580 6.510 0.964 4.676 1.00 53.21 H new ATOM 0 HA GLN A 580 5.843 -1.713 5.547 1.00 44.53 H new ATOM 0 HB2 GLN A 580 6.658 0.870 6.916 1.00 21.02 H new ATOM 0 HB3 GLN A 580 6.199 -0.555 7.827 1.00 21.02 H new ATOM 0 HG2 GLN A 580 8.165 -1.599 7.432 1.00 44.14 H new ATOM 0 HG3 GLN A 580 8.188 -1.138 5.742 1.00 44.14 H new ATOM 0 HE21 GLN A 580 8.242 1.571 5.710 1.00 23.42 H new ATOM 0 HE22 GLN A 580 9.675 2.179 6.545 1.00 23.42 H new ATOM 652 N GLN A 581 3.841 0.840 6.206 1.00 22.12 N ATOM 653 CA GLN A 581 2.474 1.189 6.575 1.00 64.42 C ATOM 654 C GLN A 581 1.469 0.347 5.797 1.00 40.23 C ATOM 655 O GLN A 581 0.580 -0.276 6.380 1.00 4.31 O ATOM 656 CB GLN A 581 2.219 2.675 6.322 1.00 15.30 C ATOM 657 CG GLN A 581 1.514 3.376 7.471 1.00 21.44 C ATOM 658 CD GLN A 581 1.474 4.882 7.301 1.00 32.21 C ATOM 659 OE1 GLN A 581 0.419 5.504 7.422 1.00 53.43 O ATOM 660 NE2 GLN A 581 2.627 5.476 7.019 1.00 42.32 N ATOM 0 H GLN A 581 4.443 1.640 6.012 1.00 22.12 H new ATOM 0 HA GLN A 581 2.347 0.983 7.638 1.00 64.42 H new ATOM 0 HB2 GLN A 581 3.171 3.171 6.134 1.00 15.30 H new ATOM 0 HB3 GLN A 581 1.619 2.783 5.418 1.00 15.30 H new ATOM 0 HG2 GLN A 581 0.495 2.996 7.553 1.00 21.44 H new ATOM 0 HG3 GLN A 581 2.021 3.133 8.405 1.00 21.44 H new ATOM 0 HE21 GLN A 581 3.478 4.921 6.928 1.00 42.32 H new ATOM 0 HE22 GLN A 581 2.662 6.488 6.894 1.00 42.32 H new ATOM 669 N LEU A 582 1.614 0.333 4.476 1.00 31.54 N ATOM 670 CA LEU A 582 0.718 -0.433 3.616 1.00 14.43 C ATOM 671 C LEU A 582 0.708 -1.905 4.014 1.00 73.02 C ATOM 672 O LEU A 582 -0.341 -2.548 4.026 1.00 54.30 O ATOM 673 CB LEU A 582 1.138 -0.290 2.152 1.00 11.21 C ATOM 674 CG LEU A 582 0.738 1.014 1.463 1.00 40.41 C ATOM 675 CD1 LEU A 582 1.416 1.132 0.107 1.00 12.10 C ATOM 676 CD2 LEU A 582 -0.774 1.097 1.314 1.00 60.31 C ATOM 0 H LEU A 582 2.343 0.843 3.977 1.00 31.54 H new ATOM 0 HA LEU A 582 -0.290 -0.037 3.738 1.00 14.43 H new ATOM 0 HB2 LEU A 582 2.222 -0.390 2.095 1.00 11.21 H new ATOM 0 HB3 LEU A 582 0.711 -1.120 1.590 1.00 11.21 H new ATOM 0 HG LEU A 582 1.068 1.846 2.085 1.00 40.41 H new ATOM 0 HD11 LEU A 582 1.119 2.067 -0.368 1.00 12.10 H new ATOM 0 HD12 LEU A 582 2.498 1.120 0.239 1.00 12.10 H new ATOM 0 HD13 LEU A 582 1.118 0.294 -0.523 1.00 12.10 H new ATOM 0 HD21 LEU A 582 -1.040 2.032 0.821 1.00 60.31 H new ATOM 0 HD22 LEU A 582 -1.127 0.258 0.715 1.00 60.31 H new ATOM 0 HD23 LEU A 582 -1.239 1.061 2.299 1.00 60.31 H new ATOM 688 N ALA A 583 1.884 -2.433 4.339 1.00 72.30 N ATOM 689 CA ALA A 583 2.010 -3.829 4.741 1.00 13.24 C ATOM 690 C ALA A 583 1.099 -4.144 5.923 1.00 2.42 C ATOM 691 O ALA A 583 0.454 -5.192 5.960 1.00 45.51 O ATOM 692 CB ALA A 583 3.456 -4.150 5.087 1.00 3.21 C ATOM 0 H ALA A 583 2.763 -1.915 4.332 1.00 72.30 H new ATOM 0 HA ALA A 583 1.702 -4.452 3.902 1.00 13.24 H new ATOM 0 HB1 ALA A 583 3.535 -5.195 5.385 1.00 3.21 H new ATOM 0 HB2 ALA A 583 4.087 -3.972 4.216 1.00 3.21 H new ATOM 0 HB3 ALA A 583 3.784 -3.512 5.908 1.00 3.21 H new ATOM 698 N ALA A 584 1.051 -3.231 6.887 1.00 21.12 N ATOM 699 CA ALA A 584 0.219 -3.412 8.070 1.00 12.40 C ATOM 700 C ALA A 584 -1.216 -3.755 7.684 1.00 51.14 C ATOM 701 O ALA A 584 -1.877 -4.545 8.357 1.00 31.30 O ATOM 702 CB ALA A 584 0.250 -2.159 8.934 1.00 73.50 C ATOM 0 H ALA A 584 1.579 -2.358 6.872 1.00 21.12 H new ATOM 0 HA ALA A 584 0.623 -4.246 8.644 1.00 12.40 H new ATOM 0 HB1 ALA A 584 -0.376 -2.308 9.814 1.00 73.50 H new ATOM 0 HB2 ALA A 584 1.275 -1.958 9.247 1.00 73.50 H new ATOM 0 HB3 ALA A 584 -0.127 -1.312 8.360 1.00 73.50 H new ATOM 708 N GLU A 585 -1.692 -3.155 6.597 1.00 4.42 N ATOM 709 CA GLU A 585 -3.049 -3.397 6.123 1.00 41.51 C ATOM 710 C GLU A 585 -3.139 -4.730 5.387 1.00 60.11 C ATOM 711 O GLU A 585 -4.184 -5.382 5.386 1.00 2.41 O ATOM 712 CB GLU A 585 -3.502 -2.262 5.202 1.00 1.12 C ATOM 713 CG GLU A 585 -3.471 -0.893 5.862 1.00 32.41 C ATOM 714 CD GLU A 585 -4.807 -0.507 6.467 1.00 4.31 C ATOM 715 OE1 GLU A 585 -4.815 0.009 7.604 1.00 11.02 O ATOM 716 OE2 GLU A 585 -5.843 -0.720 5.803 1.00 22.22 O ATOM 0 H GLU A 585 -1.158 -2.498 6.029 1.00 4.42 H new ATOM 0 HA GLU A 585 -3.707 -3.436 6.991 1.00 41.51 H new ATOM 0 HB2 GLU A 585 -2.863 -2.245 4.319 1.00 1.12 H new ATOM 0 HB3 GLU A 585 -4.516 -2.467 4.858 1.00 1.12 H new ATOM 0 HG2 GLU A 585 -2.708 -0.886 6.641 1.00 32.41 H new ATOM 0 HG3 GLU A 585 -3.180 -0.145 5.125 1.00 32.41 H new ATOM 724 N ILE A 586 -2.036 -5.129 4.761 1.00 35.44 N ATOM 725 CA ILE A 586 -1.989 -6.384 4.023 1.00 74.24 C ATOM 726 C ILE A 586 -2.127 -7.580 4.959 1.00 51.41 C ATOM 727 O ILE A 586 -2.944 -8.472 4.729 1.00 62.51 O ATOM 728 CB ILE A 586 -0.679 -6.520 3.224 1.00 53.21 C ATOM 729 CG1 ILE A 586 -0.534 -5.358 2.239 1.00 33.34 C ATOM 730 CG2 ILE A 586 -0.641 -7.852 2.491 1.00 52.23 C ATOM 731 CD1 ILE A 586 0.834 -5.275 1.601 1.00 44.41 C ATOM 0 H ILE A 586 -1.164 -4.601 4.751 1.00 35.44 H new ATOM 0 HA ILE A 586 -2.829 -6.371 3.328 1.00 74.24 H new ATOM 0 HB ILE A 586 0.159 -6.488 3.920 1.00 53.21 H new ATOM 0 HG12 ILE A 586 -1.286 -5.460 1.456 1.00 33.34 H new ATOM 0 HG13 ILE A 586 -0.741 -4.423 2.760 1.00 33.34 H new ATOM 0 HG21 ILE A 586 0.291 -7.933 1.931 1.00 52.23 H new ATOM 0 HG22 ILE A 586 -0.702 -8.666 3.213 1.00 52.23 H new ATOM 0 HG23 ILE A 586 -1.484 -7.913 1.803 1.00 52.23 H new ATOM 0 HD11 ILE A 586 0.865 -4.429 0.915 1.00 44.41 H new ATOM 0 HD12 ILE A 586 1.589 -5.142 2.376 1.00 44.41 H new ATOM 0 HD13 ILE A 586 1.036 -6.195 1.052 1.00 44.41 H new ATOM 743 N LEU A 587 -1.324 -7.591 6.017 1.00 0.13 N ATOM 744 CA LEU A 587 -1.356 -8.675 6.991 1.00 22.33 C ATOM 745 C LEU A 587 -2.777 -8.920 7.488 1.00 54.51 C ATOM 746 O LEU A 587 -3.186 -10.062 7.696 1.00 64.01 O ATOM 747 CB LEU A 587 -0.439 -8.354 8.173 1.00 31.03 C ATOM 748 CG LEU A 587 1.053 -8.598 7.950 1.00 44.55 C ATOM 749 CD1 LEU A 587 1.883 -7.651 8.804 1.00 71.13 C ATOM 750 CD2 LEU A 587 1.410 -10.046 8.256 1.00 13.21 C ATOM 0 H LEU A 587 -0.642 -6.860 6.222 1.00 0.13 H new ATOM 0 HA LEU A 587 -1.001 -9.581 6.499 1.00 22.33 H new ATOM 0 HB2 LEU A 587 -0.579 -7.307 8.442 1.00 31.03 H new ATOM 0 HB3 LEU A 587 -0.760 -8.949 9.028 1.00 31.03 H new ATOM 0 HG LEU A 587 1.280 -8.403 6.902 1.00 44.55 H new ATOM 0 HD11 LEU A 587 2.943 -7.840 8.632 1.00 71.13 H new ATOM 0 HD12 LEU A 587 1.650 -6.620 8.536 1.00 71.13 H new ATOM 0 HD13 LEU A 587 1.652 -7.813 9.857 1.00 71.13 H new ATOM 0 HD21 LEU A 587 2.476 -10.200 8.091 1.00 13.21 H new ATOM 0 HD22 LEU A 587 1.167 -10.269 9.295 1.00 13.21 H new ATOM 0 HD23 LEU A 587 0.842 -10.707 7.601 1.00 13.21 H new