USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 216 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 Set 1.1: A 546 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 548 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 539 CYS SG : rot -130:sc= 0.257 USER MOD Set 2.2: A 557 HIS : no HD1:sc= -0.9 K(o=-1.4,f=-13!) USER MOD Set 2.3: A 561 HIS : no HD1:sc= -0.76 K(o=-1.4,f=-12!) USER MOD Set 3.1: A 537 HIS : no HE2:sc= -0.318 K(o=0.2,f=-1.8) USER MOD Set 3.2: A 551 THR OG1 : rot -38:sc= 0.522 USER MOD Single : A 536 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 540 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 542 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 544 CYS SG : rot 180:sc= -0.0127 USER MOD Single : A 550 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 552 SER OG : rot 180:sc= 0 USER MOD Single : A 553 HIS : no HD1:sc= -0.0447 X(o=-0.045,f=-0.39) USER MOD Single : A 562 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 536 -7.769 -2.453 -4.718 1.00 0.00 N ATOM 120 CA GLN A 536 -6.811 -1.354 -4.669 1.00 0.00 C ATOM 121 C GLN A 536 -5.937 -1.450 -3.422 1.00 0.00 C ATOM 122 O GLN A 536 -6.327 -2.053 -2.423 1.00 0.00 O ATOM 123 CB GLN A 536 -7.542 -0.011 -4.692 1.00 0.00 C ATOM 124 CG GLN A 536 -8.337 0.228 -5.965 1.00 0.00 C ATOM 125 CD GLN A 536 -9.831 0.072 -5.759 1.00 0.00 C ATOM 126 OE1 GLN A 536 -10.389 -1.005 -5.971 1.00 0.00 O ATOM 127 NE2 GLN A 536 -10.487 1.149 -5.343 1.00 0.00 N ATOM 0 HA GLN A 536 -6.169 -1.425 -5.547 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -8.217 0.041 -3.837 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -6.814 0.791 -4.572 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -8.128 1.231 -6.336 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -8.005 -0.471 -6.733 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -9.984 2.021 -5.180 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -11.494 1.104 -5.187 1.00 0.00 H new ATOM 136 N HIS A 537 -4.753 -0.849 -3.489 1.00 0.00 N ATOM 137 CA HIS A 537 -3.823 -0.866 -2.365 1.00 0.00 C ATOM 138 C HIS A 537 -3.966 0.397 -1.523 1.00 0.00 C ATOM 139 O HIS A 537 -3.467 1.460 -1.891 1.00 0.00 O ATOM 140 CB HIS A 537 -2.385 -0.999 -2.868 1.00 0.00 C ATOM 141 CG HIS A 537 -2.115 -2.291 -3.574 1.00 0.00 C ATOM 142 ND1 HIS A 537 -3.095 -3.188 -3.937 1.00 0.00 N ATOM 143 CD2 HIS A 537 -0.940 -2.834 -3.986 1.00 0.00 C ATOM 144 CE1 HIS A 537 -2.500 -4.224 -4.544 1.00 0.00 C ATOM 145 NE2 HIS A 537 -1.193 -4.058 -4.600 1.00 0.00 N ATOM 0 H HIS A 537 -4.415 -0.345 -4.309 1.00 0.00 H new ATOM 0 HA HIS A 537 -4.062 -1.726 -1.740 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -2.168 -0.172 -3.544 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -1.703 -0.907 -2.023 1.00 0.00 H new ATOM 0 HD1 HIS A 537 -4.096 -3.082 -3.773 1.00 0.00 H new ATOM 0 HD2 HIS A 537 0.035 -2.388 -3.858 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -3.023 -5.083 -4.936 1.00 0.00 H new ATOM 153 N ILE A 538 -4.650 0.272 -0.390 1.00 0.00 N ATOM 154 CA ILE A 538 -4.858 1.404 0.506 1.00 0.00 C ATOM 155 C ILE A 538 -4.099 1.216 1.815 1.00 0.00 C ATOM 156 O ILE A 538 -3.939 0.094 2.295 1.00 0.00 O ATOM 157 CB ILE A 538 -6.353 1.606 0.817 1.00 0.00 C ATOM 158 CG1 ILE A 538 -7.172 1.599 -0.475 1.00 0.00 C ATOM 159 CG2 ILE A 538 -6.565 2.906 1.578 1.00 0.00 C ATOM 160 CD1 ILE A 538 -6.807 2.716 -1.428 1.00 0.00 C ATOM 0 H ILE A 538 -5.069 -0.601 -0.071 1.00 0.00 H new ATOM 0 HA ILE A 538 -4.478 2.288 -0.007 1.00 0.00 H new ATOM 0 HB ILE A 538 -6.692 0.781 1.444 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -7.033 0.642 -0.979 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -8.230 1.677 -0.225 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -7.626 3.034 1.790 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -6.009 2.874 2.515 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -6.212 3.742 0.975 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -7.427 2.649 -2.322 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -6.973 3.678 -0.942 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -5.757 2.627 -1.707 1.00 0.00 H new ATOM 172 N CYS A 539 -3.634 2.321 2.387 1.00 0.00 N ATOM 173 CA CYS A 539 -2.892 2.278 3.641 1.00 0.00 C ATOM 174 C CYS A 539 -3.786 1.813 4.787 1.00 0.00 C ATOM 175 O CYS A 539 -4.514 2.608 5.381 1.00 0.00 O ATOM 176 CB CYS A 539 -2.307 3.657 3.959 1.00 0.00 C ATOM 177 SG CYS A 539 -0.527 3.651 4.272 1.00 0.00 S ATOM 0 H CYS A 539 -3.758 3.257 2.002 1.00 0.00 H new ATOM 0 HA CYS A 539 -2.077 1.563 3.529 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.516 4.329 3.127 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.817 4.063 4.832 1.00 0.00 H new ATOM 0 HG CYS A 539 -0.279 4.284 5.380 1.00 0.00 H new ATOM 182 N HIS A 540 -3.725 0.520 5.091 1.00 0.00 N ATOM 183 CA HIS A 540 -4.529 -0.051 6.165 1.00 0.00 C ATOM 184 C HIS A 540 -4.213 0.621 7.498 1.00 0.00 C ATOM 185 O HIS A 540 -5.073 0.724 8.372 1.00 0.00 O ATOM 186 CB HIS A 540 -4.284 -1.557 6.269 1.00 0.00 C ATOM 187 CG HIS A 540 -5.243 -2.376 5.462 1.00 0.00 C ATOM 188 ND1 HIS A 540 -5.196 -2.483 4.090 1.00 0.00 N ATOM 189 CD2 HIS A 540 -6.291 -3.141 5.862 1.00 0.00 C ATOM 190 CE1 HIS A 540 -6.196 -3.290 3.706 1.00 0.00 C ATOM 191 NE2 HIS A 540 -6.890 -3.716 4.744 1.00 0.00 N ATOM 0 H HIS A 540 -3.127 -0.151 4.609 1.00 0.00 H new ATOM 0 HA HIS A 540 -5.579 0.124 5.931 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -3.268 -1.775 5.941 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -4.353 -1.857 7.315 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -6.609 -3.281 6.884 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -6.406 -3.556 2.681 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -7.698 -4.338 4.730 1.00 0.00 H new ATOM 199 N ILE A 541 -2.973 1.076 7.646 1.00 0.00 N ATOM 200 CA ILE A 541 -2.543 1.737 8.872 1.00 0.00 C ATOM 201 C ILE A 541 -3.348 3.008 9.123 1.00 0.00 C ATOM 202 O ILE A 541 -3.479 3.856 8.240 1.00 0.00 O ATOM 203 CB ILE A 541 -1.044 2.093 8.823 1.00 0.00 C ATOM 204 CG1 ILE A 541 -0.220 0.874 8.400 1.00 0.00 C ATOM 205 CG2 ILE A 541 -0.579 2.613 10.176 1.00 0.00 C ATOM 206 CD1 ILE A 541 0.419 1.021 7.036 1.00 0.00 C ATOM 0 H ILE A 541 -2.249 0.999 6.932 1.00 0.00 H new ATOM 0 HA ILE A 541 -2.715 1.034 9.687 1.00 0.00 H new ATOM 0 HB ILE A 541 -0.896 2.880 8.083 1.00 0.00 H new ATOM 0 HG12 ILE A 541 0.560 0.698 9.141 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -0.863 -0.006 8.398 1.00 0.00 H new ATOM 0 HG21 ILE A 541 0.481 2.860 10.126 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -1.148 3.505 10.438 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -0.737 1.846 10.934 1.00 0.00 H new ATOM 0 HD11 ILE A 541 0.987 0.121 6.801 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -0.357 1.167 6.284 1.00 0.00 H new ATOM 0 HD13 ILE A 541 1.088 1.882 7.038 1.00 0.00 H new ATOM 218 N GLN A 542 -3.884 3.132 10.332 1.00 0.00 N ATOM 219 CA GLN A 542 -4.676 4.299 10.701 1.00 0.00 C ATOM 220 C GLN A 542 -3.828 5.566 10.665 1.00 0.00 C ATOM 221 O GLN A 542 -2.995 5.792 11.543 1.00 0.00 O ATOM 222 CB GLN A 542 -5.277 4.112 12.096 1.00 0.00 C ATOM 223 CG GLN A 542 -6.376 5.109 12.423 1.00 0.00 C ATOM 224 CD GLN A 542 -7.281 4.632 13.542 1.00 0.00 C ATOM 225 OE1 GLN A 542 -7.212 5.129 14.666 1.00 0.00 O ATOM 226 NE2 GLN A 542 -8.136 3.662 13.239 1.00 0.00 N ATOM 0 H GLN A 542 -3.784 2.438 11.073 1.00 0.00 H new ATOM 0 HA GLN A 542 -5.483 4.404 9.976 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -5.678 3.102 12.177 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -4.484 4.201 12.839 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -5.926 6.061 12.705 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -6.974 5.291 11.530 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -8.159 3.279 12.294 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -8.770 3.300 13.951 1.00 0.00 H new ATOM 235 N GLY A 543 -4.046 6.390 9.646 1.00 0.00 N ATOM 236 CA GLY A 543 -3.294 7.624 9.518 1.00 0.00 C ATOM 237 C GLY A 543 -3.242 8.129 8.089 1.00 0.00 C ATOM 238 O GLY A 543 -3.579 9.281 7.818 1.00 0.00 O ATOM 0 H GLY A 543 -4.730 6.226 8.907 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -3.744 8.387 10.153 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -2.278 7.466 9.881 1.00 0.00 H new ATOM 242 N CYS A 544 -2.817 7.265 7.173 1.00 0.00 N ATOM 243 CA CYS A 544 -2.720 7.631 5.765 1.00 0.00 C ATOM 244 C CYS A 544 -4.072 7.496 5.072 1.00 0.00 C ATOM 245 O CYS A 544 -5.102 7.327 5.725 1.00 0.00 O ATOM 246 CB CYS A 544 -1.682 6.754 5.061 1.00 0.00 C ATOM 247 SG CYS A 544 -0.533 7.669 4.008 1.00 0.00 S ATOM 0 H CYS A 544 -2.534 6.307 7.380 1.00 0.00 H new ATOM 0 HA CYS A 544 -2.406 8.673 5.706 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -1.112 6.209 5.814 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -2.201 6.012 4.455 1.00 0.00 H new ATOM 0 HG CYS A 544 0.306 6.841 3.459 1.00 0.00 H new ATOM 252 N GLY A 545 -4.060 7.571 3.744 1.00 0.00 N ATOM 253 CA GLY A 545 -5.289 7.454 2.982 1.00 0.00 C ATOM 254 C GLY A 545 -5.065 7.656 1.497 1.00 0.00 C ATOM 255 O GLY A 545 -5.885 8.273 0.816 1.00 0.00 O ATOM 0 H GLY A 545 -3.220 7.711 3.183 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.727 6.470 3.151 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -6.009 8.189 3.342 1.00 0.00 H new ATOM 259 N LYS A 546 -3.949 7.138 0.995 1.00 0.00 N ATOM 260 CA LYS A 546 -3.615 7.267 -0.418 1.00 0.00 C ATOM 261 C LYS A 546 -4.043 6.026 -1.196 1.00 0.00 C ATOM 262 O LYS A 546 -4.718 5.147 -0.660 1.00 0.00 O ATOM 263 CB LYS A 546 -2.112 7.499 -0.589 1.00 0.00 C ATOM 264 CG LYS A 546 -1.260 6.313 -0.165 1.00 0.00 C ATOM 265 CD LYS A 546 0.112 6.757 0.316 1.00 0.00 C ATOM 266 CE LYS A 546 0.918 7.389 -0.807 1.00 0.00 C ATOM 267 NZ LYS A 546 2.213 7.939 -0.319 1.00 0.00 N ATOM 0 H LYS A 546 -3.261 6.625 1.546 1.00 0.00 H new ATOM 0 HA LYS A 546 -4.156 8.126 -0.816 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -1.905 7.729 -1.634 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -1.819 8.373 -0.006 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.766 5.766 0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -1.148 5.626 -1.004 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -0.001 7.472 1.131 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.653 5.900 0.716 1.00 0.00 H new ATOM 0 HE2 LYS A 546 1.108 6.645 -1.581 1.00 0.00 H new ATOM 0 HE3 LYS A 546 0.335 8.187 -1.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 2.733 8.361 -1.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 2.032 8.667 0.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 2.780 7.173 0.098 1.00 0.00 H new ATOM 281 N VAL A 547 -3.645 5.961 -2.463 1.00 0.00 N ATOM 282 CA VAL A 547 -3.986 4.829 -3.316 1.00 0.00 C ATOM 283 C VAL A 547 -2.746 4.270 -4.006 1.00 0.00 C ATOM 284 O VAL A 547 -1.874 5.022 -4.440 1.00 0.00 O ATOM 285 CB VAL A 547 -5.022 5.222 -4.386 1.00 0.00 C ATOM 286 CG1 VAL A 547 -5.527 3.990 -5.121 1.00 0.00 C ATOM 287 CG2 VAL A 547 -6.176 5.987 -3.756 1.00 0.00 C ATOM 0 H VAL A 547 -3.085 6.680 -2.921 1.00 0.00 H new ATOM 0 HA VAL A 547 -4.417 4.064 -2.670 1.00 0.00 H new ATOM 0 HB VAL A 547 -4.537 5.874 -5.112 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -6.258 4.289 -5.873 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -4.691 3.488 -5.608 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -5.995 3.309 -4.410 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -6.898 6.256 -4.527 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -6.661 5.361 -3.007 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -5.797 6.892 -3.282 1.00 0.00 H new ATOM 297 N TYR A 548 -2.674 2.946 -4.104 1.00 0.00 N ATOM 298 CA TYR A 548 -1.540 2.288 -4.741 1.00 0.00 C ATOM 299 C TYR A 548 -2.008 1.159 -5.655 1.00 0.00 C ATOM 300 O TYR A 548 -3.087 0.599 -5.463 1.00 0.00 O ATOM 301 CB TYR A 548 -0.583 1.738 -3.682 1.00 0.00 C ATOM 302 CG TYR A 548 0.515 2.705 -3.298 1.00 0.00 C ATOM 303 CD1 TYR A 548 1.528 3.027 -4.192 1.00 0.00 C ATOM 304 CD2 TYR A 548 0.538 3.295 -2.040 1.00 0.00 C ATOM 305 CE1 TYR A 548 2.533 3.909 -3.844 1.00 0.00 C ATOM 306 CE2 TYR A 548 1.539 4.178 -1.685 1.00 0.00 C ATOM 307 CZ TYR A 548 2.534 4.482 -2.590 1.00 0.00 C ATOM 308 OH TYR A 548 3.533 5.361 -2.239 1.00 0.00 O ATOM 0 H TYR A 548 -3.388 2.309 -3.750 1.00 0.00 H new ATOM 0 HA TYR A 548 -1.016 3.028 -5.346 1.00 0.00 H new ATOM 0 HB2 TYR A 548 -1.153 1.475 -2.791 1.00 0.00 H new ATOM 0 HB3 TYR A 548 -0.132 0.818 -4.054 1.00 0.00 H new ATOM 0 HD1 TYR A 548 1.530 2.581 -5.175 1.00 0.00 H new ATOM 0 HD2 TYR A 548 -0.239 3.059 -1.328 1.00 0.00 H new ATOM 0 HE1 TYR A 548 3.314 4.148 -4.551 1.00 0.00 H new ATOM 0 HE2 TYR A 548 1.542 4.628 -0.703 1.00 0.00 H new ATOM 0 HH TYR A 548 3.386 5.675 -1.322 1.00 0.00 H new ATOM 318 N GLY A 549 -1.190 0.833 -6.650 1.00 0.00 N ATOM 319 CA GLY A 549 -1.538 -0.226 -7.580 1.00 0.00 C ATOM 320 C GLY A 549 -0.572 -1.394 -7.527 1.00 0.00 C ATOM 321 O GLY A 549 -0.950 -2.532 -7.807 1.00 0.00 O ATOM 0 H GLY A 549 -0.292 1.283 -6.829 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -2.544 -0.582 -7.359 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -1.558 0.178 -8.592 1.00 0.00 H new ATOM 325 N LYS A 550 0.678 -1.115 -7.169 1.00 0.00 N ATOM 326 CA LYS A 550 1.698 -2.154 -7.084 1.00 0.00 C ATOM 327 C LYS A 550 2.065 -2.445 -5.632 1.00 0.00 C ATOM 328 O LYS A 550 2.221 -1.528 -4.825 1.00 0.00 O ATOM 329 CB LYS A 550 2.946 -1.737 -7.867 1.00 0.00 C ATOM 330 CG LYS A 550 3.449 -2.806 -8.823 1.00 0.00 C ATOM 331 CD LYS A 550 2.575 -2.900 -10.064 1.00 0.00 C ATOM 332 CE LYS A 550 2.377 -4.343 -10.501 1.00 0.00 C ATOM 333 NZ LYS A 550 3.004 -4.614 -11.824 1.00 0.00 N ATOM 0 H LYS A 550 1.008 -0.179 -6.933 1.00 0.00 H new ATOM 0 HA LYS A 550 1.289 -3.065 -7.522 1.00 0.00 H new ATOM 0 HB2 LYS A 550 2.725 -0.831 -8.432 1.00 0.00 H new ATOM 0 HB3 LYS A 550 3.740 -1.488 -7.163 1.00 0.00 H new ATOM 0 HG2 LYS A 550 4.475 -2.581 -9.115 1.00 0.00 H new ATOM 0 HG3 LYS A 550 3.467 -3.770 -8.315 1.00 0.00 H new ATOM 0 HD2 LYS A 550 1.606 -2.444 -9.862 1.00 0.00 H new ATOM 0 HD3 LYS A 550 3.032 -2.333 -10.875 1.00 0.00 H new ATOM 0 HE2 LYS A 550 2.805 -5.011 -9.753 1.00 0.00 H new ATOM 0 HE3 LYS A 550 1.311 -4.564 -10.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 2.847 -5.608 -12.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 2.578 -3.995 -12.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 4.026 -4.428 -11.768 1.00 0.00 H new ATOM 347 N THR A 551 2.201 -3.727 -5.307 1.00 0.00 N ATOM 348 CA THR A 551 2.550 -4.141 -3.953 1.00 0.00 C ATOM 349 C THR A 551 3.997 -3.784 -3.630 1.00 0.00 C ATOM 350 O THR A 551 4.334 -3.498 -2.481 1.00 0.00 O ATOM 351 CB THR A 551 2.334 -5.646 -3.785 1.00 0.00 C ATOM 352 OG1 THR A 551 1.213 -6.078 -4.536 1.00 0.00 O ATOM 353 CG2 THR A 551 2.112 -6.063 -2.347 1.00 0.00 C ATOM 0 H THR A 551 2.075 -4.497 -5.964 1.00 0.00 H new ATOM 0 HA THR A 551 1.900 -3.608 -3.259 1.00 0.00 H new ATOM 0 HB THR A 551 3.253 -6.111 -4.143 1.00 0.00 H new ATOM 0 HG1 THR A 551 0.507 -5.400 -4.489 1.00 0.00 H new ATOM 0 HG21 THR A 551 1.966 -7.142 -2.300 1.00 0.00 H new ATOM 0 HG22 THR A 551 2.982 -5.788 -1.750 1.00 0.00 H new ATOM 0 HG23 THR A 551 1.229 -5.559 -1.954 1.00 0.00 H new ATOM 361 N SER A 552 4.850 -3.802 -4.649 1.00 0.00 N ATOM 362 CA SER A 552 6.261 -3.476 -4.469 1.00 0.00 C ATOM 363 C SER A 552 6.422 -2.083 -3.871 1.00 0.00 C ATOM 364 O SER A 552 7.376 -1.817 -3.139 1.00 0.00 O ATOM 365 CB SER A 552 7.001 -3.560 -5.806 1.00 0.00 C ATOM 366 OG SER A 552 8.405 -3.559 -5.612 1.00 0.00 O ATOM 0 H SER A 552 4.590 -4.038 -5.607 1.00 0.00 H new ATOM 0 HA SER A 552 6.692 -4.201 -3.779 1.00 0.00 H new ATOM 0 HB2 SER A 552 6.704 -4.467 -6.333 1.00 0.00 H new ATOM 0 HB3 SER A 552 6.717 -2.717 -6.436 1.00 0.00 H new ATOM 0 HG SER A 552 8.855 -3.615 -6.481 1.00 0.00 H new ATOM 372 N HIS A 553 5.479 -1.200 -4.183 1.00 0.00 N ATOM 373 CA HIS A 553 5.512 0.165 -3.672 1.00 0.00 C ATOM 374 C HIS A 553 5.129 0.198 -2.197 1.00 0.00 C ATOM 375 O HIS A 553 5.566 1.076 -1.452 1.00 0.00 O ATOM 376 CB HIS A 553 4.568 1.058 -4.479 1.00 0.00 C ATOM 377 CG HIS A 553 5.089 1.406 -5.838 1.00 0.00 C ATOM 378 ND1 HIS A 553 5.901 0.581 -6.584 1.00 0.00 N ATOM 379 CD2 HIS A 553 4.899 2.521 -6.588 1.00 0.00 C ATOM 380 CE1 HIS A 553 6.174 1.206 -7.738 1.00 0.00 C ATOM 381 NE2 HIS A 553 5.588 2.387 -7.790 1.00 0.00 N ATOM 0 H HIS A 553 4.683 -1.405 -4.787 1.00 0.00 H new ATOM 0 HA HIS A 553 6.529 0.543 -3.774 1.00 0.00 H new ATOM 0 HB2 HIS A 553 3.607 0.554 -4.585 1.00 0.00 H new ATOM 0 HB3 HIS A 553 4.386 1.977 -3.922 1.00 0.00 H new ATOM 0 HD2 HIS A 553 4.307 3.377 -6.298 1.00 0.00 H new ATOM 0 HE1 HIS A 553 6.793 0.796 -8.523 1.00 0.00 H new ATOM 0 HE2 HIS A 553 5.631 3.062 -8.553 1.00 0.00 H new ATOM 389 N LEU A 554 4.312 -0.765 -1.778 1.00 0.00 N ATOM 390 CA LEU A 554 3.875 -0.845 -0.389 1.00 0.00 C ATOM 391 C LEU A 554 5.075 -0.930 0.548 1.00 0.00 C ATOM 392 O LEU A 554 5.128 -0.246 1.569 1.00 0.00 O ATOM 393 CB LEU A 554 2.962 -2.058 -0.186 1.00 0.00 C ATOM 394 CG LEU A 554 1.572 -1.736 0.364 1.00 0.00 C ATOM 395 CD1 LEU A 554 0.587 -1.515 -0.773 1.00 0.00 C ATOM 396 CD2 LEU A 554 1.090 -2.850 1.281 1.00 0.00 C ATOM 0 H LEU A 554 3.940 -1.499 -2.380 1.00 0.00 H new ATOM 0 HA LEU A 554 3.315 0.060 -0.154 1.00 0.00 H new ATOM 0 HB2 LEU A 554 2.848 -2.572 -1.140 1.00 0.00 H new ATOM 0 HB3 LEU A 554 3.453 -2.754 0.494 1.00 0.00 H new ATOM 0 HG LEU A 554 1.636 -0.817 0.946 1.00 0.00 H new ATOM 0 HD11 LEU A 554 -0.397 -1.287 -0.363 1.00 0.00 H new ATOM 0 HD12 LEU A 554 0.925 -0.682 -1.390 1.00 0.00 H new ATOM 0 HD13 LEU A 554 0.526 -2.417 -1.382 1.00 0.00 H new ATOM 0 HD21 LEU A 554 0.099 -2.604 1.663 1.00 0.00 H new ATOM 0 HD22 LEU A 554 1.042 -3.785 0.723 1.00 0.00 H new ATOM 0 HD23 LEU A 554 1.783 -2.960 2.115 1.00 0.00 H new ATOM 408 N ARG A 555 6.036 -1.776 0.190 1.00 0.00 N ATOM 409 CA ARG A 555 7.237 -1.954 0.994 1.00 0.00 C ATOM 410 C ARG A 555 7.987 -0.638 1.162 1.00 0.00 C ATOM 411 O ARG A 555 8.315 -0.237 2.279 1.00 0.00 O ATOM 412 CB ARG A 555 8.150 -2.997 0.348 1.00 0.00 C ATOM 413 CG ARG A 555 8.423 -4.188 1.245 1.00 0.00 C ATOM 414 CD ARG A 555 8.995 -5.359 0.462 1.00 0.00 C ATOM 415 NE ARG A 555 10.021 -6.074 1.218 1.00 0.00 N ATOM 416 CZ ARG A 555 11.281 -5.659 1.333 1.00 0.00 C ATOM 417 NH1 ARG A 555 11.673 -4.534 0.748 1.00 0.00 N ATOM 418 NH2 ARG A 555 12.151 -6.371 2.036 1.00 0.00 N ATOM 0 H ARG A 555 6.005 -2.349 -0.653 1.00 0.00 H new ATOM 0 HA ARG A 555 6.935 -2.301 1.982 1.00 0.00 H new ATOM 0 HB2 ARG A 555 7.694 -3.345 -0.579 1.00 0.00 H new ATOM 0 HB3 ARG A 555 9.096 -2.527 0.081 1.00 0.00 H new ATOM 0 HG2 ARG A 555 9.121 -3.900 2.031 1.00 0.00 H new ATOM 0 HG3 ARG A 555 7.499 -4.494 1.735 1.00 0.00 H new ATOM 0 HD2 ARG A 555 8.191 -6.047 0.201 1.00 0.00 H new ATOM 0 HD3 ARG A 555 9.421 -4.996 -0.474 1.00 0.00 H new ATOM 0 HE ARG A 555 9.757 -6.942 1.685 1.00 0.00 H new ATOM 0 HH11 ARG A 555 11.008 -3.982 0.207 1.00 0.00 H new ATOM 0 HH12 ARG A 555 12.640 -4.221 0.840 1.00 0.00 H new ATOM 0 HH21 ARG A 555 11.855 -7.236 2.488 1.00 0.00 H new ATOM 0 HH22 ARG A 555 13.116 -6.054 2.125 1.00 0.00 H new ATOM 432 N ALA A 556 8.255 0.032 0.047 1.00 0.00 N ATOM 433 CA ALA A 556 8.966 1.302 0.078 1.00 0.00 C ATOM 434 C ALA A 556 8.187 2.340 0.877 1.00 0.00 C ATOM 435 O ALA A 556 8.771 3.207 1.527 1.00 0.00 O ATOM 436 CB ALA A 556 9.222 1.802 -1.336 1.00 0.00 C ATOM 0 H ALA A 556 7.991 -0.283 -0.887 1.00 0.00 H new ATOM 0 HA ALA A 556 9.926 1.143 0.570 1.00 0.00 H new ATOM 0 HB1 ALA A 556 9.754 2.752 -1.295 1.00 0.00 H new ATOM 0 HB2 ALA A 556 9.824 1.072 -1.877 1.00 0.00 H new ATOM 0 HB3 ALA A 556 8.271 1.941 -1.851 1.00 0.00 H new ATOM 442 N HIS A 557 6.864 2.244 0.824 1.00 0.00 N ATOM 443 CA HIS A 557 6.001 3.168 1.540 1.00 0.00 C ATOM 444 C HIS A 557 5.900 2.787 3.016 1.00 0.00 C ATOM 445 O HIS A 557 5.771 3.652 3.882 1.00 0.00 O ATOM 446 CB HIS A 557 4.608 3.194 0.905 1.00 0.00 C ATOM 447 CG HIS A 557 3.612 4.006 1.674 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.922 5.170 2.340 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.287 3.796 1.883 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.803 5.620 2.923 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.782 4.822 2.676 1.00 0.00 N ATOM 0 H HIS A 557 6.366 1.532 0.290 1.00 0.00 H new ATOM 0 HA HIS A 557 6.439 4.164 1.473 1.00 0.00 H new ATOM 0 HB2 HIS A 557 4.686 3.594 -0.106 1.00 0.00 H new ATOM 0 HB3 HIS A 557 4.240 2.172 0.816 1.00 0.00 H new ATOM 0 HD2 HIS A 557 1.716 2.965 1.496 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.744 6.519 3.518 1.00 0.00 H new ATOM 0 HE2 HIS A 557 0.821 4.934 2.999 1.00 0.00 H new ATOM 459 N LEU A 558 5.952 1.488 3.293 1.00 0.00 N ATOM 460 CA LEU A 558 5.859 0.995 4.662 1.00 0.00 C ATOM 461 C LEU A 558 7.049 1.460 5.496 1.00 0.00 C ATOM 462 O LEU A 558 6.901 1.801 6.670 1.00 0.00 O ATOM 463 CB LEU A 558 5.777 -0.534 4.671 1.00 0.00 C ATOM 464 CG LEU A 558 4.622 -1.116 5.487 1.00 0.00 C ATOM 465 CD1 LEU A 558 3.397 -1.319 4.609 1.00 0.00 C ATOM 466 CD2 LEU A 558 5.036 -2.427 6.139 1.00 0.00 C ATOM 0 H LEU A 558 6.058 0.759 2.588 1.00 0.00 H new ATOM 0 HA LEU A 558 4.951 1.404 5.106 1.00 0.00 H new ATOM 0 HB2 LEU A 558 5.687 -0.884 3.643 1.00 0.00 H new ATOM 0 HB3 LEU A 558 6.714 -0.931 5.062 1.00 0.00 H new ATOM 0 HG LEU A 558 4.366 -0.407 6.274 1.00 0.00 H new ATOM 0 HD11 LEU A 558 2.585 -1.734 5.207 1.00 0.00 H new ATOM 0 HD12 LEU A 558 3.087 -0.362 4.190 1.00 0.00 H new ATOM 0 HD13 LEU A 558 3.640 -2.007 3.799 1.00 0.00 H new ATOM 0 HD21 LEU A 558 4.201 -2.826 6.715 1.00 0.00 H new ATOM 0 HD22 LEU A 558 5.320 -3.143 5.368 1.00 0.00 H new ATOM 0 HD23 LEU A 558 5.884 -2.252 6.801 1.00 0.00 H new ATOM 478 N ARG A 559 8.229 1.470 4.884 1.00 0.00 N ATOM 479 CA ARG A 559 9.443 1.892 5.574 1.00 0.00 C ATOM 480 C ARG A 559 9.314 3.326 6.080 1.00 0.00 C ATOM 481 O ARG A 559 9.910 3.693 7.093 1.00 0.00 O ATOM 482 CB ARG A 559 10.655 1.768 4.647 1.00 0.00 C ATOM 483 CG ARG A 559 10.615 2.715 3.458 1.00 0.00 C ATOM 484 CD ARG A 559 11.867 3.575 3.384 1.00 0.00 C ATOM 485 NE ARG A 559 12.141 4.255 4.648 1.00 0.00 N ATOM 486 CZ ARG A 559 13.022 5.244 4.783 1.00 0.00 C ATOM 487 NH1 ARG A 559 13.715 5.672 3.735 1.00 0.00 N ATOM 488 NH2 ARG A 559 13.209 5.807 5.968 1.00 0.00 N ATOM 0 H ARG A 559 8.370 1.191 3.913 1.00 0.00 H new ATOM 0 HA ARG A 559 9.587 1.237 6.433 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.562 1.958 5.221 1.00 0.00 H new ATOM 0 HB3 ARG A 559 10.719 0.743 4.282 1.00 0.00 H new ATOM 0 HG2 ARG A 559 10.513 2.140 2.538 1.00 0.00 H new ATOM 0 HG3 ARG A 559 9.737 3.356 3.532 1.00 0.00 H new ATOM 0 HD2 ARG A 559 12.720 2.951 3.116 1.00 0.00 H new ATOM 0 HD3 ARG A 559 11.752 4.315 2.592 1.00 0.00 H new ATOM 0 HE ARG A 559 11.627 3.954 5.476 1.00 0.00 H new ATOM 0 HH11 ARG A 559 13.574 5.243 2.820 1.00 0.00 H new ATOM 0 HH12 ARG A 559 14.389 6.430 3.844 1.00 0.00 H new ATOM 0 HH21 ARG A 559 12.678 5.483 6.776 1.00 0.00 H new ATOM 0 HH22 ARG A 559 13.884 6.565 6.072 1.00 0.00 H new ATOM 502 N TRP A 560 8.531 4.132 5.370 1.00 0.00 N ATOM 503 CA TRP A 560 8.324 5.525 5.749 1.00 0.00 C ATOM 504 C TRP A 560 7.419 5.628 6.974 1.00 0.00 C ATOM 505 O TRP A 560 7.586 6.517 7.808 1.00 0.00 O ATOM 506 CB TRP A 560 7.719 6.309 4.582 1.00 0.00 C ATOM 507 CG TRP A 560 8.469 7.564 4.257 1.00 0.00 C ATOM 508 CD1 TRP A 560 9.473 7.706 3.343 1.00 0.00 C ATOM 509 CD2 TRP A 560 8.276 8.855 4.846 1.00 0.00 C ATOM 510 NE1 TRP A 560 9.916 9.006 3.327 1.00 0.00 N ATOM 511 CE2 TRP A 560 9.197 9.731 4.240 1.00 0.00 C ATOM 512 CE3 TRP A 560 7.414 9.356 5.825 1.00 0.00 C ATOM 513 CZ2 TRP A 560 9.279 11.079 4.583 1.00 0.00 C ATOM 514 CZ3 TRP A 560 7.497 10.694 6.164 1.00 0.00 C ATOM 515 CH2 TRP A 560 8.423 11.542 5.544 1.00 0.00 C ATOM 0 H TRP A 560 8.030 3.845 4.530 1.00 0.00 H new ATOM 0 HA TRP A 560 9.293 5.955 6.001 1.00 0.00 H new ATOM 0 HB2 TRP A 560 7.694 5.670 3.699 1.00 0.00 H new ATOM 0 HB3 TRP A 560 6.686 6.563 4.821 1.00 0.00 H new ATOM 0 HD1 TRP A 560 9.862 6.912 2.723 1.00 0.00 H new ATOM 0 HE1 TRP A 560 10.659 9.372 2.732 1.00 0.00 H new ATOM 0 HE3 TRP A 560 6.696 8.710 6.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 9.993 11.735 4.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 6.836 11.092 6.920 1.00 0.00 H new ATOM 0 HH2 TRP A 560 8.462 12.583 5.830 1.00 0.00 H new ATOM 526 N HIS A 561 6.461 4.712 7.074 1.00 0.00 N ATOM 527 CA HIS A 561 5.530 4.701 8.196 1.00 0.00 C ATOM 528 C HIS A 561 6.225 4.249 9.476 1.00 0.00 C ATOM 529 O HIS A 561 6.061 4.861 10.532 1.00 0.00 O ATOM 530 CB HIS A 561 4.346 3.779 7.895 1.00 0.00 C ATOM 531 CG HIS A 561 3.233 4.457 7.158 1.00 0.00 C ATOM 532 ND1 HIS A 561 2.435 5.438 7.704 1.00 0.00 N ATOM 533 CD2 HIS A 561 2.788 4.277 5.888 1.00 0.00 C ATOM 534 CE1 HIS A 561 1.550 5.815 6.771 1.00 0.00 C ATOM 535 NE2 HIS A 561 1.722 5.140 5.650 1.00 0.00 N ATOM 0 H HIS A 561 6.309 3.969 6.392 1.00 0.00 H new ATOM 0 HA HIS A 561 5.164 5.718 8.341 1.00 0.00 H new ATOM 0 HB2 HIS A 561 4.697 2.931 7.307 1.00 0.00 H new ATOM 0 HB3 HIS A 561 3.960 3.379 8.833 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.196 3.576 5.175 1.00 0.00 H new ATOM 0 HE1 HIS A 561 0.794 6.573 6.917 1.00 0.00 H new ATOM 0 HE2 HIS A 561 1.185 5.232 4.788 1.00 0.00 H new ATOM 543 N THR A 562 7.002 3.176 9.375 1.00 0.00 N ATOM 544 CA THR A 562 7.723 2.643 10.525 1.00 0.00 C ATOM 545 C THR A 562 8.960 3.482 10.828 1.00 0.00 C ATOM 546 O THR A 562 9.234 3.807 11.983 1.00 0.00 O ATOM 547 CB THR A 562 8.127 1.190 10.271 1.00 0.00 C ATOM 548 OG1 THR A 562 9.147 1.117 9.291 1.00 0.00 O ATOM 549 CG2 THR A 562 6.978 0.322 9.805 1.00 0.00 C ATOM 0 H THR A 562 7.149 2.658 8.508 1.00 0.00 H new ATOM 0 HA THR A 562 7.059 2.682 11.389 1.00 0.00 H new ATOM 0 HB THR A 562 8.477 0.815 11.233 1.00 0.00 H new ATOM 0 HG1 THR A 562 9.393 0.180 9.144 1.00 0.00 H new ATOM 0 HG21 THR A 562 7.333 -0.696 9.643 1.00 0.00 H new ATOM 0 HG22 THR A 562 6.195 0.317 10.563 1.00 0.00 H new ATOM 0 HG23 THR A 562 6.577 0.719 8.872 1.00 0.00 H new