USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 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 550 LYS NZ :NH3+ 172:sc= -0.218 (180deg=0) USER MOD Set 1.2: A 553 HIS : no HD1:sc= -0.344 X(o=-0.56,f=-0.58) USER MOD Set 2.1: A 539 CYS SG : rot -90:sc= -0.26 USER MOD Set 2.2: A 544 CYS SG : rot 69:sc= -0.0851 USER MOD Set 2.3: A 557 HIS : no HD1:sc= -1.9 K(o=-3.4,f=-14!) USER MOD Set 2.4: A 561 HIS : no HE2:sc= -1.17 K(o=-3.4,f=-8) USER MOD Set 3.1: A 537 HIS : no HE2:sc= -2.15 K(o=-2.1,f=-3.3!) USER MOD Set 3.2: A 551 THR OG1 : rot 180:sc= 0.0407 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=-0.15) USER MOD Single : A 546 LYS NZ :NH3+ 156:sc= -0.138 (180deg=-0.794) USER MOD Single : A 548 TYR OH : rot 180:sc= 0 USER MOD Single : A 552 SER OG : rot 180:sc= 0 USER MOD Single : A 562 THR OG1 : rot -24:sc= 0.944 USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 536 -4.662 -5.278 -5.495 1.00 0.00 N ATOM 120 CA GLN A 536 -4.544 -3.921 -4.975 1.00 0.00 C ATOM 121 C GLN A 536 -3.718 -3.897 -3.693 1.00 0.00 C ATOM 122 O GLN A 536 -3.749 -4.843 -2.905 1.00 0.00 O ATOM 123 CB GLN A 536 -5.931 -3.331 -4.713 1.00 0.00 C ATOM 124 CG GLN A 536 -6.734 -3.081 -5.979 1.00 0.00 C ATOM 125 CD GLN A 536 -8.119 -3.696 -5.925 1.00 0.00 C ATOM 126 OE1 GLN A 536 -9.125 -2.988 -5.888 1.00 0.00 O ATOM 127 NE2 GLN A 536 -8.177 -5.023 -5.918 1.00 0.00 N ATOM 0 HA GLN A 536 -4.034 -3.316 -5.724 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -6.489 -4.009 -4.067 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -5.821 -2.392 -4.171 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -6.824 -2.007 -6.141 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -6.193 -3.488 -6.834 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -7.317 -5.571 -5.950 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -9.081 -5.494 -5.881 1.00 0.00 H new ATOM 136 N HIS A 537 -2.979 -2.811 -3.492 1.00 0.00 N ATOM 137 CA HIS A 537 -2.144 -2.664 -2.305 1.00 0.00 C ATOM 138 C HIS A 537 -2.781 -1.704 -1.306 1.00 0.00 C ATOM 139 O HIS A 537 -2.720 -0.486 -1.476 1.00 0.00 O ATOM 140 CB HIS A 537 -0.752 -2.162 -2.696 1.00 0.00 C ATOM 141 CG HIS A 537 0.188 -3.254 -3.102 1.00 0.00 C ATOM 142 ND1 HIS A 537 -0.186 -4.571 -3.256 1.00 0.00 N ATOM 143 CD2 HIS A 537 1.513 -3.205 -3.390 1.00 0.00 C ATOM 144 CE1 HIS A 537 0.900 -5.266 -3.623 1.00 0.00 C ATOM 145 NE2 HIS A 537 1.957 -4.483 -3.719 1.00 0.00 N ATOM 0 H HIS A 537 -2.941 -2.020 -4.135 1.00 0.00 H new ATOM 0 HA HIS A 537 -2.052 -3.642 -1.832 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -0.849 -1.453 -3.518 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -0.322 -1.618 -1.855 1.00 0.00 H new ATOM 0 HD1 HIS A 537 -1.123 -4.950 -3.116 1.00 0.00 H new ATOM 0 HD2 HIS A 537 2.126 -2.316 -3.368 1.00 0.00 H new ATOM 0 HE1 HIS A 537 0.908 -6.329 -3.815 1.00 0.00 H new ATOM 153 N ILE A 538 -3.390 -2.259 -0.264 1.00 0.00 N ATOM 154 CA ILE A 538 -4.036 -1.450 0.763 1.00 0.00 C ATOM 155 C ILE A 538 -3.069 -1.129 1.897 1.00 0.00 C ATOM 156 O ILE A 538 -2.433 -2.023 2.456 1.00 0.00 O ATOM 157 CB ILE A 538 -5.273 -2.161 1.345 1.00 0.00 C ATOM 158 CG1 ILE A 538 -6.163 -2.690 0.219 1.00 0.00 C ATOM 159 CG2 ILE A 538 -6.054 -1.214 2.243 1.00 0.00 C ATOM 160 CD1 ILE A 538 -5.785 -4.079 -0.248 1.00 0.00 C ATOM 0 H ILE A 538 -3.450 -3.265 -0.108 1.00 0.00 H new ATOM 0 HA ILE A 538 -4.352 -0.524 0.283 1.00 0.00 H new ATOM 0 HB ILE A 538 -4.938 -3.007 1.945 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -7.199 -2.699 0.559 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -6.111 -2.004 -0.627 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -6.925 -1.731 2.647 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -5.417 -0.882 3.063 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -6.381 -0.350 1.664 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -6.458 -4.390 -1.047 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -4.760 -4.072 -0.619 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -5.864 -4.777 0.585 1.00 0.00 H new ATOM 172 N CYS A 539 -2.963 0.153 2.233 1.00 0.00 N ATOM 173 CA CYS A 539 -2.073 0.591 3.301 1.00 0.00 C ATOM 174 C CYS A 539 -2.689 0.322 4.669 1.00 0.00 C ATOM 175 O CYS A 539 -3.612 1.018 5.093 1.00 0.00 O ATOM 176 CB CYS A 539 -1.764 2.082 3.154 1.00 0.00 C ATOM 177 SG CYS A 539 -0.175 2.438 2.369 1.00 0.00 S ATOM 0 H CYS A 539 -3.482 0.906 1.781 1.00 0.00 H new ATOM 0 HA CYS A 539 -1.146 0.023 3.223 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.557 2.550 2.571 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -1.780 2.544 4.141 1.00 0.00 H new ATOM 0 HG CYS A 539 0.750 2.521 3.279 1.00 0.00 H new ATOM 182 N HIS A 540 -2.169 -0.687 5.360 1.00 0.00 N ATOM 183 CA HIS A 540 -2.664 -1.041 6.684 1.00 0.00 C ATOM 184 C HIS A 540 -1.808 -0.392 7.767 1.00 0.00 C ATOM 185 O HIS A 540 -1.492 -1.012 8.782 1.00 0.00 O ATOM 186 CB HIS A 540 -2.667 -2.561 6.861 1.00 0.00 C ATOM 187 CG HIS A 540 -3.937 -3.213 6.409 1.00 0.00 C ATOM 188 ND1 HIS A 540 -4.779 -3.915 7.243 1.00 0.00 N ATOM 189 CD2 HIS A 540 -4.505 -3.260 5.177 1.00 0.00 C ATOM 190 CE1 HIS A 540 -5.809 -4.357 6.509 1.00 0.00 C ATOM 191 NE2 HIS A 540 -5.691 -3.986 5.249 1.00 0.00 N ATOM 0 H HIS A 540 -1.405 -1.274 5.025 1.00 0.00 H new ATOM 0 HA HIS A 540 -3.685 -0.672 6.778 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -1.832 -2.985 6.304 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -2.501 -2.797 7.912 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -4.101 -2.807 4.284 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -6.629 -4.941 6.899 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -6.335 -4.189 4.485 1.00 0.00 H new ATOM 199 N ILE A 541 -1.430 0.862 7.537 1.00 0.00 N ATOM 200 CA ILE A 541 -0.604 1.599 8.483 1.00 0.00 C ATOM 201 C ILE A 541 -1.266 2.911 8.891 1.00 0.00 C ATOM 202 O ILE A 541 -1.590 3.744 8.045 1.00 0.00 O ATOM 203 CB ILE A 541 0.785 1.901 7.887 1.00 0.00 C ATOM 204 CG1 ILE A 541 1.427 0.617 7.357 1.00 0.00 C ATOM 205 CG2 ILE A 541 1.679 2.558 8.926 1.00 0.00 C ATOM 206 CD1 ILE A 541 2.071 0.780 5.998 1.00 0.00 C ATOM 0 H ILE A 541 -1.684 1.388 6.701 1.00 0.00 H new ATOM 0 HA ILE A 541 -0.489 0.968 9.365 1.00 0.00 H new ATOM 0 HB ILE A 541 0.663 2.594 7.055 1.00 0.00 H new ATOM 0 HG12 ILE A 541 2.179 0.276 8.068 1.00 0.00 H new ATOM 0 HG13 ILE A 541 0.667 -0.162 7.299 1.00 0.00 H new ATOM 0 HG21 ILE A 541 2.656 2.764 8.488 1.00 0.00 H new ATOM 0 HG22 ILE A 541 1.226 3.492 9.258 1.00 0.00 H new ATOM 0 HG23 ILE A 541 1.798 1.890 9.779 1.00 0.00 H new ATOM 0 HD11 ILE A 541 2.506 -0.169 5.685 1.00 0.00 H new ATOM 0 HD12 ILE A 541 1.318 1.091 5.274 1.00 0.00 H new ATOM 0 HD13 ILE A 541 2.854 1.536 6.055 1.00 0.00 H new ATOM 218 N GLN A 542 -1.460 3.089 10.195 1.00 0.00 N ATOM 219 CA GLN A 542 -2.079 4.300 10.723 1.00 0.00 C ATOM 220 C GLN A 542 -3.509 4.454 10.209 1.00 0.00 C ATOM 221 O GLN A 542 -4.467 4.121 10.906 1.00 0.00 O ATOM 222 CB GLN A 542 -1.247 5.529 10.347 1.00 0.00 C ATOM 223 CG GLN A 542 -0.373 6.041 11.481 1.00 0.00 C ATOM 224 CD GLN A 542 0.853 6.780 10.983 1.00 0.00 C ATOM 225 OE1 GLN A 542 1.784 6.175 10.451 1.00 0.00 O ATOM 226 NE2 GLN A 542 0.860 8.097 11.155 1.00 0.00 N ATOM 0 H GLN A 542 -1.196 2.408 10.907 1.00 0.00 H new ATOM 0 HA GLN A 542 -2.115 4.215 11.809 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -0.614 5.282 9.494 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.917 6.327 10.027 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -0.960 6.705 12.116 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.060 5.201 12.101 1.00 0.00 H new ATOM 0 HE21 GLN A 542 0.067 8.557 11.601 1.00 0.00 H new ATOM 0 HE22 GLN A 542 1.659 8.648 10.841 1.00 0.00 H new ATOM 235 N GLY A 543 -3.647 4.961 8.987 1.00 0.00 N ATOM 236 CA GLY A 543 -4.963 5.149 8.408 1.00 0.00 C ATOM 237 C GLY A 543 -4.905 5.673 6.986 1.00 0.00 C ATOM 238 O GLY A 543 -5.706 6.522 6.598 1.00 0.00 O ATOM 0 H GLY A 543 -2.871 5.244 8.389 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -5.500 4.201 8.420 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -5.531 5.845 9.025 1.00 0.00 H new ATOM 242 N CYS A 544 -3.955 5.164 6.208 1.00 0.00 N ATOM 243 CA CYS A 544 -3.799 5.584 4.821 1.00 0.00 C ATOM 244 C CYS A 544 -5.040 5.231 4.009 1.00 0.00 C ATOM 245 O CYS A 544 -6.082 4.889 4.568 1.00 0.00 O ATOM 246 CB CYS A 544 -2.563 4.924 4.205 1.00 0.00 C ATOM 247 SG CYS A 544 -1.348 6.092 3.550 1.00 0.00 S ATOM 0 H CYS A 544 -3.283 4.461 6.515 1.00 0.00 H new ATOM 0 HA CYS A 544 -3.670 6.666 4.802 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -2.082 4.302 4.960 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -2.882 4.260 3.402 1.00 0.00 H new ATOM 0 HG CYS A 544 -0.792 6.737 4.533 1.00 0.00 H new ATOM 252 N GLY A 545 -4.922 5.313 2.689 1.00 0.00 N ATOM 253 CA GLY A 545 -6.041 4.996 1.826 1.00 0.00 C ATOM 254 C GLY A 545 -5.680 5.102 0.359 1.00 0.00 C ATOM 255 O GLY A 545 -6.503 5.504 -0.463 1.00 0.00 O ATOM 0 H GLY A 545 -4.071 5.594 2.202 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -6.388 3.985 2.041 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -6.869 5.671 2.044 1.00 0.00 H new ATOM 259 N LYS A 546 -4.443 4.742 0.032 1.00 0.00 N ATOM 260 CA LYS A 546 -3.971 4.802 -1.344 1.00 0.00 C ATOM 261 C LYS A 546 -3.970 3.414 -1.980 1.00 0.00 C ATOM 262 O LYS A 546 -4.486 2.456 -1.404 1.00 0.00 O ATOM 263 CB LYS A 546 -2.565 5.405 -1.397 1.00 0.00 C ATOM 264 CG LYS A 546 -1.505 4.542 -0.732 1.00 0.00 C ATOM 265 CD LYS A 546 -0.527 5.380 0.075 1.00 0.00 C ATOM 266 CE LYS A 546 0.460 6.106 -0.826 1.00 0.00 C ATOM 267 NZ LYS A 546 -0.115 7.360 -1.384 1.00 0.00 N ATOM 0 H LYS A 546 -3.751 4.406 0.702 1.00 0.00 H new ATOM 0 HA LYS A 546 -4.652 5.439 -1.909 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -2.288 5.567 -2.439 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -2.580 6.383 -0.915 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.985 3.813 -0.079 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -0.963 3.980 -1.492 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -1.076 6.106 0.674 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.016 4.739 0.770 1.00 0.00 H new ATOM 0 HE2 LYS A 546 1.362 6.341 -0.261 1.00 0.00 H new ATOM 0 HE3 LYS A 546 0.757 5.448 -1.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 0.655 8.012 -1.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 -0.673 7.138 -2.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 -0.729 7.807 -0.673 1.00 0.00 H new ATOM 281 N VAL A 547 -3.386 3.313 -3.170 1.00 0.00 N ATOM 282 CA VAL A 547 -3.317 2.042 -3.882 1.00 0.00 C ATOM 283 C VAL A 547 -1.958 1.861 -4.550 1.00 0.00 C ATOM 284 O VAL A 547 -1.252 2.833 -4.817 1.00 0.00 O ATOM 285 CB VAL A 547 -4.420 1.935 -4.951 1.00 0.00 C ATOM 286 CG1 VAL A 547 -4.457 0.534 -5.542 1.00 0.00 C ATOM 287 CG2 VAL A 547 -5.772 2.309 -4.362 1.00 0.00 C ATOM 0 H VAL A 547 -2.954 4.096 -3.661 1.00 0.00 H new ATOM 0 HA VAL A 547 -3.464 1.256 -3.141 1.00 0.00 H new ATOM 0 HB VAL A 547 -4.192 2.637 -5.753 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -5.243 0.478 -6.295 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -3.495 0.308 -6.003 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -4.660 -0.189 -4.752 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -6.539 2.228 -5.132 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -6.010 1.634 -3.540 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -5.737 3.334 -3.992 1.00 0.00 H new ATOM 297 N TYR A 548 -1.598 0.610 -4.818 1.00 0.00 N ATOM 298 CA TYR A 548 -0.323 0.301 -5.455 1.00 0.00 C ATOM 299 C TYR A 548 -0.361 -1.078 -6.106 1.00 0.00 C ATOM 300 O TYR A 548 -1.135 -1.946 -5.702 1.00 0.00 O ATOM 301 CB TYR A 548 0.811 0.365 -4.430 1.00 0.00 C ATOM 302 CG TYR A 548 1.630 1.634 -4.510 1.00 0.00 C ATOM 303 CD1 TYR A 548 2.699 1.739 -5.391 1.00 0.00 C ATOM 304 CD2 TYR A 548 1.335 2.726 -3.703 1.00 0.00 C ATOM 305 CE1 TYR A 548 3.450 2.897 -5.466 1.00 0.00 C ATOM 306 CE2 TYR A 548 2.081 3.887 -3.773 1.00 0.00 C ATOM 307 CZ TYR A 548 3.137 3.967 -4.655 1.00 0.00 C ATOM 308 OH TYR A 548 3.883 5.121 -4.727 1.00 0.00 O ATOM 0 H TYR A 548 -2.171 -0.206 -4.604 1.00 0.00 H new ATOM 0 HA TYR A 548 -0.143 1.044 -6.232 1.00 0.00 H new ATOM 0 HB2 TYR A 548 0.389 0.277 -3.429 1.00 0.00 H new ATOM 0 HB3 TYR A 548 1.469 -0.492 -4.575 1.00 0.00 H new ATOM 0 HD1 TYR A 548 2.947 0.903 -6.027 1.00 0.00 H new ATOM 0 HD2 TYR A 548 0.509 2.666 -3.010 1.00 0.00 H new ATOM 0 HE1 TYR A 548 4.278 2.963 -6.156 1.00 0.00 H new ATOM 0 HE2 TYR A 548 1.838 4.727 -3.140 1.00 0.00 H new ATOM 0 HH TYR A 548 3.531 5.778 -4.091 1.00 0.00 H new ATOM 318 N GLY A 549 0.481 -1.273 -7.117 1.00 0.00 N ATOM 319 CA GLY A 549 0.528 -2.549 -7.807 1.00 0.00 C ATOM 320 C GLY A 549 1.892 -3.209 -7.726 1.00 0.00 C ATOM 321 O GLY A 549 2.195 -4.115 -8.502 1.00 0.00 O ATOM 0 H GLY A 549 1.131 -0.570 -7.470 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -0.220 -3.216 -7.379 1.00 0.00 H new ATOM 0 HA3 GLY A 549 0.262 -2.401 -8.854 1.00 0.00 H new ATOM 325 N LYS A 550 2.717 -2.756 -6.786 1.00 0.00 N ATOM 326 CA LYS A 550 4.053 -3.313 -6.612 1.00 0.00 C ATOM 327 C LYS A 550 4.488 -3.237 -5.151 1.00 0.00 C ATOM 328 O LYS A 550 4.424 -2.178 -4.528 1.00 0.00 O ATOM 329 CB LYS A 550 5.057 -2.573 -7.500 1.00 0.00 C ATOM 330 CG LYS A 550 5.838 -3.491 -8.429 1.00 0.00 C ATOM 331 CD LYS A 550 5.704 -3.066 -9.885 1.00 0.00 C ATOM 332 CE LYS A 550 6.992 -2.450 -10.407 1.00 0.00 C ATOM 333 NZ LYS A 550 7.248 -1.111 -9.811 1.00 0.00 N ATOM 0 H LYS A 550 2.484 -2.006 -6.135 1.00 0.00 H new ATOM 0 HA LYS A 550 4.025 -4.362 -6.908 1.00 0.00 H new ATOM 0 HB2 LYS A 550 4.525 -1.832 -8.097 1.00 0.00 H new ATOM 0 HB3 LYS A 550 5.758 -2.029 -6.867 1.00 0.00 H new ATOM 0 HG2 LYS A 550 6.890 -3.487 -8.144 1.00 0.00 H new ATOM 0 HG3 LYS A 550 5.481 -4.514 -8.314 1.00 0.00 H new ATOM 0 HD2 LYS A 550 5.440 -3.930 -10.494 1.00 0.00 H new ATOM 0 HD3 LYS A 550 4.890 -2.347 -9.982 1.00 0.00 H new ATOM 0 HE2 LYS A 550 7.828 -3.113 -10.183 1.00 0.00 H new ATOM 0 HE3 LYS A 550 6.938 -2.360 -11.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 8.196 -0.784 -10.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 6.536 -0.436 -10.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 7.191 -1.176 -8.775 1.00 0.00 H new ATOM 347 N THR A 551 4.931 -4.368 -4.612 1.00 0.00 N ATOM 348 CA THR A 551 5.377 -4.432 -3.225 1.00 0.00 C ATOM 349 C THR A 551 6.697 -3.690 -3.040 1.00 0.00 C ATOM 350 O THR A 551 6.969 -3.146 -1.970 1.00 0.00 O ATOM 351 CB THR A 551 5.531 -5.888 -2.784 1.00 0.00 C ATOM 352 OG1 THR A 551 4.671 -6.731 -3.530 1.00 0.00 O ATOM 353 CG2 THR A 551 5.228 -6.105 -1.317 1.00 0.00 C ATOM 0 H THR A 551 4.991 -5.253 -5.115 1.00 0.00 H new ATOM 0 HA THR A 551 4.621 -3.949 -2.605 1.00 0.00 H new ATOM 0 HB THR A 551 6.578 -6.134 -2.962 1.00 0.00 H new ATOM 0 HG1 THR A 551 4.785 -7.658 -3.235 1.00 0.00 H new ATOM 0 HG21 THR A 551 5.356 -7.159 -1.071 1.00 0.00 H new ATOM 0 HG22 THR A 551 5.909 -5.506 -0.712 1.00 0.00 H new ATOM 0 HG23 THR A 551 4.200 -5.807 -1.110 1.00 0.00 H new ATOM 361 N SER A 552 7.514 -3.672 -4.089 1.00 0.00 N ATOM 362 CA SER A 552 8.806 -2.996 -4.039 1.00 0.00 C ATOM 363 C SER A 552 8.637 -1.528 -3.662 1.00 0.00 C ATOM 364 O SER A 552 9.504 -0.939 -3.019 1.00 0.00 O ATOM 365 CB SER A 552 9.518 -3.111 -5.388 1.00 0.00 C ATOM 366 OG SER A 552 10.366 -4.246 -5.423 1.00 0.00 O ATOM 0 H SER A 552 7.305 -4.117 -4.983 1.00 0.00 H new ATOM 0 HA SER A 552 9.413 -3.481 -3.274 1.00 0.00 H new ATOM 0 HB2 SER A 552 8.780 -3.180 -6.187 1.00 0.00 H new ATOM 0 HB3 SER A 552 10.104 -2.210 -5.572 1.00 0.00 H new ATOM 0 HG SER A 552 10.808 -4.297 -6.296 1.00 0.00 H new ATOM 372 N HIS A 553 7.512 -0.944 -4.063 1.00 0.00 N ATOM 373 CA HIS A 553 7.229 0.454 -3.760 1.00 0.00 C ATOM 374 C HIS A 553 6.809 0.611 -2.303 1.00 0.00 C ATOM 375 O HIS A 553 7.066 1.641 -1.679 1.00 0.00 O ATOM 376 CB HIS A 553 6.131 0.988 -4.681 1.00 0.00 C ATOM 377 CG HIS A 553 6.590 1.223 -6.087 1.00 0.00 C ATOM 378 ND1 HIS A 553 5.747 1.252 -7.176 1.00 0.00 N ATOM 379 CD2 HIS A 553 7.838 1.445 -6.573 1.00 0.00 C ATOM 380 CE1 HIS A 553 6.491 1.484 -8.265 1.00 0.00 C ATOM 381 NE2 HIS A 553 7.767 1.610 -7.954 1.00 0.00 N ATOM 0 H HIS A 553 6.783 -1.416 -4.598 1.00 0.00 H new ATOM 0 HA HIS A 553 8.139 1.031 -3.926 1.00 0.00 H new ATOM 0 HB2 HIS A 553 5.302 0.281 -4.692 1.00 0.00 H new ATOM 0 HB3 HIS A 553 5.748 1.923 -4.272 1.00 0.00 H new ATOM 0 HD2 HIS A 553 8.742 1.487 -5.983 1.00 0.00 H new ATOM 0 HE1 HIS A 553 6.097 1.558 -9.268 1.00 0.00 H new ATOM 0 HE2 HIS A 553 8.541 1.791 -8.593 1.00 0.00 H new ATOM 389 N LEU A 554 6.165 -0.419 -1.767 1.00 0.00 N ATOM 390 CA LEU A 554 5.712 -0.400 -0.382 1.00 0.00 C ATOM 391 C LEU A 554 6.893 -0.234 0.569 1.00 0.00 C ATOM 392 O LEU A 554 6.778 0.407 1.612 1.00 0.00 O ATOM 393 CB LEU A 554 4.949 -1.687 -0.054 1.00 0.00 C ATOM 394 CG LEU A 554 3.481 -1.490 0.329 1.00 0.00 C ATOM 395 CD1 LEU A 554 2.581 -1.701 -0.879 1.00 0.00 C ATOM 396 CD2 LEU A 554 3.092 -2.434 1.457 1.00 0.00 C ATOM 0 H LEU A 554 5.945 -1.278 -2.271 1.00 0.00 H new ATOM 0 HA LEU A 554 5.042 0.450 -0.253 1.00 0.00 H new ATOM 0 HB2 LEU A 554 4.997 -2.350 -0.918 1.00 0.00 H new ATOM 0 HB3 LEU A 554 5.458 -2.194 0.766 1.00 0.00 H new ATOM 0 HG LEU A 554 3.352 -0.466 0.679 1.00 0.00 H new ATOM 0 HD11 LEU A 554 1.541 -1.557 -0.587 1.00 0.00 H new ATOM 0 HD12 LEU A 554 2.842 -0.984 -1.657 1.00 0.00 H new ATOM 0 HD13 LEU A 554 2.714 -2.714 -1.259 1.00 0.00 H new ATOM 0 HD21 LEU A 554 2.045 -2.279 1.716 1.00 0.00 H new ATOM 0 HD22 LEU A 554 3.238 -3.465 1.135 1.00 0.00 H new ATOM 0 HD23 LEU A 554 3.715 -2.235 2.329 1.00 0.00 H new ATOM 408 N ARG A 555 8.029 -0.817 0.198 1.00 0.00 N ATOM 409 CA ARG A 555 9.232 -0.735 1.016 1.00 0.00 C ATOM 410 C ARG A 555 9.660 0.717 1.215 1.00 0.00 C ATOM 411 O ARG A 555 10.100 1.104 2.297 1.00 0.00 O ATOM 412 CB ARG A 555 10.366 -1.546 0.377 1.00 0.00 C ATOM 413 CG ARG A 555 11.067 -0.835 -0.770 1.00 0.00 C ATOM 414 CD ARG A 555 12.339 -0.145 -0.304 1.00 0.00 C ATOM 415 NE ARG A 555 12.968 0.623 -1.376 1.00 0.00 N ATOM 416 CZ ARG A 555 13.604 0.072 -2.407 1.00 0.00 C ATOM 417 NH1 ARG A 555 13.698 -1.248 -2.510 1.00 0.00 N ATOM 418 NH2 ARG A 555 14.148 0.844 -3.338 1.00 0.00 N ATOM 0 H ARG A 555 8.141 -1.351 -0.664 1.00 0.00 H new ATOM 0 HA ARG A 555 9.008 -1.158 1.995 1.00 0.00 H new ATOM 0 HB2 ARG A 555 11.102 -1.789 1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 555 9.962 -2.491 0.012 1.00 0.00 H new ATOM 0 HG2 ARG A 555 11.308 -1.555 -1.552 1.00 0.00 H new ATOM 0 HG3 ARG A 555 10.393 -0.100 -1.210 1.00 0.00 H new ATOM 0 HD2 ARG A 555 12.107 0.518 0.530 1.00 0.00 H new ATOM 0 HD3 ARG A 555 13.041 -0.891 0.068 1.00 0.00 H new ATOM 0 HE ARG A 555 12.917 1.641 -1.332 1.00 0.00 H new ATOM 0 HH11 ARG A 555 13.281 -1.846 -1.797 1.00 0.00 H new ATOM 0 HH12 ARG A 555 14.187 -1.664 -3.303 1.00 0.00 H new ATOM 0 HH21 ARG A 555 14.079 1.859 -3.263 1.00 0.00 H new ATOM 0 HH22 ARG A 555 14.636 0.423 -4.129 1.00 0.00 H new ATOM 432 N ALA A 556 9.524 1.517 0.162 1.00 0.00 N ATOM 433 CA ALA A 556 9.891 2.922 0.218 1.00 0.00 C ATOM 434 C ALA A 556 8.841 3.724 0.974 1.00 0.00 C ATOM 435 O ALA A 556 9.154 4.433 1.929 1.00 0.00 O ATOM 436 CB ALA A 556 10.074 3.477 -1.187 1.00 0.00 C ATOM 0 H ALA A 556 9.161 1.212 -0.741 1.00 0.00 H new ATOM 0 HA ALA A 556 10.837 3.009 0.753 1.00 0.00 H new ATOM 0 HB1 ALA A 556 10.349 4.530 -1.129 1.00 0.00 H new ATOM 0 HB2 ALA A 556 10.863 2.924 -1.697 1.00 0.00 H new ATOM 0 HB3 ALA A 556 9.142 3.375 -1.743 1.00 0.00 H new ATOM 442 N HIS A 557 7.592 3.601 0.541 1.00 0.00 N ATOM 443 CA HIS A 557 6.489 4.308 1.177 1.00 0.00 C ATOM 444 C HIS A 557 6.353 3.892 2.640 1.00 0.00 C ATOM 445 O HIS A 557 5.865 4.659 3.469 1.00 0.00 O ATOM 446 CB HIS A 557 5.183 4.034 0.422 1.00 0.00 C ATOM 447 CG HIS A 557 3.951 4.457 1.164 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.842 5.640 1.860 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.762 3.822 1.315 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.618 5.685 2.403 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.923 4.606 2.102 1.00 0.00 N ATOM 0 H HIS A 557 7.318 3.017 -0.249 1.00 0.00 H new ATOM 0 HA HIS A 557 6.698 5.377 1.144 1.00 0.00 H new ATOM 0 HB2 HIS A 557 5.214 4.552 -0.536 1.00 0.00 H new ATOM 0 HB3 HIS A 557 5.117 2.968 0.206 1.00 0.00 H new ATOM 0 HD2 HIS A 557 2.507 2.862 0.892 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.249 6.499 3.009 1.00 0.00 H new ATOM 0 HE2 HIS A 557 0.968 4.390 2.387 1.00 0.00 H new ATOM 459 N LEU A 558 6.785 2.673 2.949 1.00 0.00 N ATOM 460 CA LEU A 558 6.705 2.160 4.311 1.00 0.00 C ATOM 461 C LEU A 558 7.596 2.965 5.253 1.00 0.00 C ATOM 462 O LEU A 558 7.259 3.165 6.420 1.00 0.00 O ATOM 463 CB LEU A 558 7.103 0.683 4.349 1.00 0.00 C ATOM 464 CG LEU A 558 5.949 -0.303 4.157 1.00 0.00 C ATOM 465 CD1 LEU A 558 6.481 -1.705 3.905 1.00 0.00 C ATOM 466 CD2 LEU A 558 5.030 -0.290 5.369 1.00 0.00 C ATOM 0 H LEU A 558 7.193 2.024 2.276 1.00 0.00 H new ATOM 0 HA LEU A 558 5.673 2.259 4.647 1.00 0.00 H new ATOM 0 HB2 LEU A 558 7.848 0.503 3.574 1.00 0.00 H new ATOM 0 HB3 LEU A 558 7.582 0.476 5.306 1.00 0.00 H new ATOM 0 HG LEU A 558 5.373 0.007 3.285 1.00 0.00 H new ATOM 0 HD11 LEU A 558 5.646 -2.392 3.771 1.00 0.00 H new ATOM 0 HD12 LEU A 558 7.098 -1.704 3.006 1.00 0.00 H new ATOM 0 HD13 LEU A 558 7.081 -2.025 4.757 1.00 0.00 H new ATOM 0 HD21 LEU A 558 4.215 -0.997 5.215 1.00 0.00 H new ATOM 0 HD22 LEU A 558 5.595 -0.575 6.257 1.00 0.00 H new ATOM 0 HD23 LEU A 558 4.621 0.711 5.505 1.00 0.00 H new ATOM 478 N ARG A 559 8.734 3.422 4.742 1.00 0.00 N ATOM 479 CA ARG A 559 9.671 4.202 5.543 1.00 0.00 C ATOM 480 C ARG A 559 9.023 5.497 6.029 1.00 0.00 C ATOM 481 O ARG A 559 9.345 5.998 7.107 1.00 0.00 O ATOM 482 CB ARG A 559 10.942 4.503 4.734 1.00 0.00 C ATOM 483 CG ARG A 559 10.905 5.823 3.974 1.00 0.00 C ATOM 484 CD ARG A 559 12.112 5.975 3.063 1.00 0.00 C ATOM 485 NE ARG A 559 13.167 6.774 3.683 1.00 0.00 N ATOM 486 CZ ARG A 559 14.205 7.275 3.018 1.00 0.00 C ATOM 487 NH1 ARG A 559 14.333 7.061 1.714 1.00 0.00 N ATOM 488 NH2 ARG A 559 15.119 7.991 3.658 1.00 0.00 N ATOM 0 H ARG A 559 9.030 3.266 3.778 1.00 0.00 H new ATOM 0 HA ARG A 559 9.947 3.614 6.418 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.796 4.511 5.411 1.00 0.00 H new ATOM 0 HB3 ARG A 559 11.106 3.693 4.024 1.00 0.00 H new ATOM 0 HG2 ARG A 559 9.992 5.878 3.382 1.00 0.00 H new ATOM 0 HG3 ARG A 559 10.876 6.651 4.682 1.00 0.00 H new ATOM 0 HD2 ARG A 559 12.504 4.989 2.812 1.00 0.00 H new ATOM 0 HD3 ARG A 559 11.804 6.443 2.128 1.00 0.00 H new ATOM 0 HE ARG A 559 13.104 6.958 4.684 1.00 0.00 H new ATOM 0 HH11 ARG A 559 13.633 6.510 1.217 1.00 0.00 H new ATOM 0 HH12 ARG A 559 15.131 7.448 1.210 1.00 0.00 H new ATOM 0 HH21 ARG A 559 15.026 8.158 4.660 1.00 0.00 H new ATOM 0 HH22 ARG A 559 15.915 8.375 3.148 1.00 0.00 H new ATOM 502 N TRP A 560 8.110 6.033 5.225 1.00 0.00 N ATOM 503 CA TRP A 560 7.418 7.269 5.570 1.00 0.00 C ATOM 504 C TRP A 560 6.507 7.066 6.777 1.00 0.00 C ATOM 505 O TRP A 560 6.503 7.873 7.706 1.00 0.00 O ATOM 506 CB TRP A 560 6.601 7.769 4.377 1.00 0.00 C ATOM 507 CG TRP A 560 6.737 9.241 4.138 1.00 0.00 C ATOM 508 CD1 TRP A 560 6.540 10.241 5.048 1.00 0.00 C ATOM 509 CD2 TRP A 560 7.098 9.881 2.909 1.00 0.00 C ATOM 510 NE1 TRP A 560 6.758 11.463 4.459 1.00 0.00 N ATOM 511 CE2 TRP A 560 7.102 11.269 3.147 1.00 0.00 C ATOM 512 CE3 TRP A 560 7.420 9.416 1.631 1.00 0.00 C ATOM 513 CZ2 TRP A 560 7.414 12.194 2.153 1.00 0.00 C ATOM 514 CZ3 TRP A 560 7.730 10.335 0.646 1.00 0.00 C ATOM 515 CH2 TRP A 560 7.726 11.710 0.912 1.00 0.00 C ATOM 0 H TRP A 560 7.832 5.630 4.330 1.00 0.00 H new ATOM 0 HA TRP A 560 8.168 8.017 5.828 1.00 0.00 H new ATOM 0 HB2 TRP A 560 6.914 7.233 3.481 1.00 0.00 H new ATOM 0 HB3 TRP A 560 5.550 7.531 4.540 1.00 0.00 H new ATOM 0 HD1 TRP A 560 6.255 10.093 6.079 1.00 0.00 H new ATOM 0 HE1 TRP A 560 6.677 12.368 4.923 1.00 0.00 H new ATOM 0 HE3 TRP A 560 7.427 8.357 1.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 7.410 13.255 2.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 7.979 9.987 -0.345 1.00 0.00 H new ATOM 0 HH2 TRP A 560 7.974 12.402 0.121 1.00 0.00 H new ATOM 526 N HIS A 561 5.737 5.984 6.756 1.00 0.00 N ATOM 527 CA HIS A 561 4.821 5.676 7.848 1.00 0.00 C ATOM 528 C HIS A 561 5.573 5.535 9.168 1.00 0.00 C ATOM 529 O HIS A 561 5.045 5.857 10.232 1.00 0.00 O ATOM 530 CB HIS A 561 4.051 4.389 7.548 1.00 0.00 C ATOM 531 CG HIS A 561 2.841 4.601 6.692 1.00 0.00 C ATOM 532 ND1 HIS A 561 1.688 5.213 7.130 1.00 0.00 N ATOM 533 CD2 HIS A 561 2.618 4.267 5.395 1.00 0.00 C ATOM 534 CE1 HIS A 561 0.819 5.231 6.111 1.00 0.00 C ATOM 535 NE2 HIS A 561 1.335 4.669 5.034 1.00 0.00 N ATOM 0 H HIS A 561 5.729 5.305 5.995 1.00 0.00 H new ATOM 0 HA HIS A 561 4.115 6.502 7.939 1.00 0.00 H new ATOM 0 HB2 HIS A 561 4.718 3.684 7.052 1.00 0.00 H new ATOM 0 HB3 HIS A 561 3.745 3.931 8.488 1.00 0.00 H new ATOM 0 HD1 HIS A 561 1.525 5.587 8.065 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.324 3.769 4.747 1.00 0.00 H new ATOM 0 HE1 HIS A 561 -0.175 5.651 6.164 1.00 0.00 H new ATOM 543 N THR A 562 6.809 5.052 9.090 1.00 0.00 N ATOM 544 CA THR A 562 7.633 4.868 10.279 1.00 0.00 C ATOM 545 C THR A 562 8.382 6.151 10.624 1.00 0.00 C ATOM 546 O THR A 562 8.583 7.014 9.770 1.00 0.00 O ATOM 547 CB THR A 562 8.627 3.726 10.063 1.00 0.00 C ATOM 548 OG1 THR A 562 9.598 4.081 9.095 1.00 0.00 O ATOM 549 CG2 THR A 562 7.970 2.441 9.605 1.00 0.00 C ATOM 0 H THR A 562 7.261 4.781 8.217 1.00 0.00 H new ATOM 0 HA THR A 562 6.976 4.616 11.112 1.00 0.00 H new ATOM 0 HB THR A 562 9.086 3.555 11.037 1.00 0.00 H new ATOM 0 HG1 THR A 562 9.235 4.775 8.507 1.00 0.00 H new ATOM 0 HG21 THR A 562 8.730 1.672 9.470 1.00 0.00 H new ATOM 0 HG22 THR A 562 7.250 2.113 10.355 1.00 0.00 H new ATOM 0 HG23 THR A 562 7.456 2.612 8.659 1.00 0.00 H new