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 539 CYS SG : rot 113:sc= 0.218 USER MOD Set 1.2: A 544 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 557 HIS : no HE2:sc= 0.903 K(o=-1.5,f=-15!) USER MOD Set 1.4: A 561 HIS : no HD1:sc= -2.64! C(o=-1.5!,f=-7.6!) USER MOD Set 2.1: A 537 HIS : no HE2:sc= 0.1 K(o=0.59,f=-0.31) USER MOD Set 2.2: A 551 THR OG1 : rot -41:sc= 0.485 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= -0.131 X(o=-0.13,f=0) USER MOD Single : A 546 LYS NZ :NH3+ -146:sc= -0.157 (180deg=-0.84) USER MOD Single : A 548 TYR OH : rot 180:sc= 0 USER MOD Single : A 550 LYS NZ :NH3+ 138:sc= -0.108 (180deg=-0.922) USER MOD Single : A 552 SER OG : rot 180:sc= 0 USER MOD Single : A 553 HIS : no HD1:sc= -1.01 K(o=-1,f=-2.6!) USER MOD Single : A 562 THR OG1 : rot 39:sc= 0.535 USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 536 -3.951 -4.249 -6.809 1.00 0.00 N ATOM 120 CA GLN A 536 -3.740 -2.884 -6.340 1.00 0.00 C ATOM 121 C GLN A 536 -3.176 -2.879 -4.922 1.00 0.00 C ATOM 122 O GLN A 536 -3.767 -3.451 -4.006 1.00 0.00 O ATOM 123 CB GLN A 536 -5.052 -2.098 -6.385 1.00 0.00 C ATOM 124 CG GLN A 536 -5.195 -1.225 -7.620 1.00 0.00 C ATOM 125 CD GLN A 536 -5.109 -2.019 -8.909 1.00 0.00 C ATOM 126 OE1 GLN A 536 -6.081 -2.645 -9.332 1.00 0.00 O ATOM 127 NE2 GLN A 536 -3.941 -1.999 -9.540 1.00 0.00 N ATOM 0 HA GLN A 536 -3.017 -2.405 -7.001 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -5.887 -2.798 -6.346 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -5.121 -1.470 -5.496 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -6.151 -0.703 -7.582 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -4.415 -0.463 -7.614 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -3.162 -1.467 -9.153 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -3.823 -2.516 -10.411 1.00 0.00 H new ATOM 136 N HIS A 537 -2.029 -2.230 -4.749 1.00 0.00 N ATOM 137 CA HIS A 537 -1.386 -2.150 -3.442 1.00 0.00 C ATOM 138 C HIS A 537 -1.862 -0.920 -2.677 1.00 0.00 C ATOM 139 O HIS A 537 -1.518 0.210 -3.022 1.00 0.00 O ATOM 140 CB HIS A 537 0.135 -2.110 -3.601 1.00 0.00 C ATOM 141 CG HIS A 537 0.704 -3.350 -4.218 1.00 0.00 C ATOM 142 ND1 HIS A 537 0.027 -4.545 -4.304 1.00 0.00 N ATOM 143 CD2 HIS A 537 1.917 -3.564 -4.789 1.00 0.00 C ATOM 144 CE1 HIS A 537 0.830 -5.430 -4.910 1.00 0.00 C ATOM 145 NE2 HIS A 537 1.989 -4.884 -5.225 1.00 0.00 N ATOM 0 H HIS A 537 -1.526 -1.752 -5.497 1.00 0.00 H new ATOM 0 HA HIS A 537 -1.661 -3.038 -2.873 1.00 0.00 H new ATOM 0 HB2 HIS A 537 0.406 -1.251 -4.215 1.00 0.00 H new ATOM 0 HB3 HIS A 537 0.591 -1.959 -2.623 1.00 0.00 H new ATOM 0 HD1 HIS A 537 -0.918 -4.725 -3.966 1.00 0.00 H new ATOM 0 HD2 HIS A 537 2.701 -2.828 -4.889 1.00 0.00 H new ATOM 0 HE1 HIS A 537 0.563 -6.456 -5.114 1.00 0.00 H new ATOM 153 N ILE A 538 -2.657 -1.148 -1.636 1.00 0.00 N ATOM 154 CA ILE A 538 -3.181 -0.058 -0.822 1.00 0.00 C ATOM 155 C ILE A 538 -2.819 -0.246 0.647 1.00 0.00 C ATOM 156 O ILE A 538 -2.808 -1.367 1.156 1.00 0.00 O ATOM 157 CB ILE A 538 -4.713 0.052 -0.951 1.00 0.00 C ATOM 158 CG1 ILE A 538 -5.121 0.075 -2.426 1.00 0.00 C ATOM 159 CG2 ILE A 538 -5.219 1.297 -0.235 1.00 0.00 C ATOM 160 CD1 ILE A 538 -6.617 -0.011 -2.640 1.00 0.00 C ATOM 0 H ILE A 538 -2.952 -2.077 -1.337 1.00 0.00 H new ATOM 0 HA ILE A 538 -2.725 0.861 -1.191 1.00 0.00 H new ATOM 0 HB ILE A 538 -5.166 -0.821 -0.481 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -4.749 0.992 -2.884 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -4.640 -0.757 -2.941 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -6.303 1.360 -0.336 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -4.955 1.242 0.821 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -4.762 2.182 -0.677 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -6.834 0.011 -3.708 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -6.993 -0.940 -2.212 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -7.103 0.835 -2.154 1.00 0.00 H new ATOM 172 N CYS A 539 -2.524 0.859 1.324 1.00 0.00 N ATOM 173 CA CYS A 539 -2.162 0.818 2.736 1.00 0.00 C ATOM 174 C CYS A 539 -3.293 0.221 3.568 1.00 0.00 C ATOM 175 O CYS A 539 -4.407 0.746 3.587 1.00 0.00 O ATOM 176 CB CYS A 539 -1.826 2.224 3.239 1.00 0.00 C ATOM 177 SG CYS A 539 -0.216 2.351 4.052 1.00 0.00 S ATOM 0 H CYS A 539 -2.529 1.794 0.917 1.00 0.00 H new ATOM 0 HA CYS A 539 -1.282 0.183 2.844 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -1.851 2.915 2.397 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.600 2.543 3.937 1.00 0.00 H new ATOM 0 HG CYS A 539 0.575 3.093 3.335 1.00 0.00 H new ATOM 182 N HIS A 540 -2.999 -0.878 4.255 1.00 0.00 N ATOM 183 CA HIS A 540 -3.992 -1.546 5.089 1.00 0.00 C ATOM 184 C HIS A 540 -3.585 -1.506 6.559 1.00 0.00 C ATOM 185 O HIS A 540 -3.567 -2.533 7.238 1.00 0.00 O ATOM 186 CB HIS A 540 -4.175 -2.996 4.635 1.00 0.00 C ATOM 187 CG HIS A 540 -5.595 -3.468 4.701 1.00 0.00 C ATOM 188 ND1 HIS A 540 -6.176 -3.996 5.832 1.00 0.00 N ATOM 189 CD2 HIS A 540 -6.557 -3.483 3.743 1.00 0.00 C ATOM 190 CE1 HIS A 540 -7.445 -4.309 5.534 1.00 0.00 C ATOM 191 NE2 HIS A 540 -7.726 -4.017 4.279 1.00 0.00 N ATOM 0 H HIS A 540 -2.082 -1.325 4.251 1.00 0.00 H new ATOM 0 HA HIS A 540 -4.938 -1.016 4.980 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -3.814 -3.096 3.611 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -3.556 -3.644 5.256 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -6.435 -3.136 2.727 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -8.146 -4.744 6.231 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -8.616 -4.154 3.800 1.00 0.00 H new ATOM 199 N ILE A 541 -3.258 -0.313 7.046 1.00 0.00 N ATOM 200 CA ILE A 541 -2.853 -0.141 8.436 1.00 0.00 C ATOM 201 C ILE A 541 -3.885 0.667 9.213 1.00 0.00 C ATOM 202 O ILE A 541 -3.540 1.459 10.091 1.00 0.00 O ATOM 203 CB ILE A 541 -1.481 0.553 8.543 1.00 0.00 C ATOM 204 CG1 ILE A 541 -1.530 1.937 7.890 1.00 0.00 C ATOM 205 CG2 ILE A 541 -0.402 -0.306 7.902 1.00 0.00 C ATOM 206 CD1 ILE A 541 -0.932 3.031 8.747 1.00 0.00 C ATOM 0 H ILE A 541 -3.266 0.548 6.499 1.00 0.00 H new ATOM 0 HA ILE A 541 -2.778 -1.139 8.869 1.00 0.00 H new ATOM 0 HB ILE A 541 -1.236 0.681 9.598 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -0.999 1.900 6.939 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -2.567 2.188 7.666 1.00 0.00 H new ATOM 0 HG21 ILE A 541 0.561 0.197 7.985 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -0.354 -1.269 8.411 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -0.639 -0.463 6.850 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -1.001 3.983 8.222 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -1.478 3.095 9.688 1.00 0.00 H new ATOM 0 HD13 ILE A 541 0.115 2.803 8.950 1.00 0.00 H new ATOM 218 N GLN A 542 -5.154 0.457 8.883 1.00 0.00 N ATOM 219 CA GLN A 542 -6.253 1.158 9.544 1.00 0.00 C ATOM 220 C GLN A 542 -5.968 2.654 9.658 1.00 0.00 C ATOM 221 O GLN A 542 -6.368 3.300 10.627 1.00 0.00 O ATOM 222 CB GLN A 542 -6.495 0.569 10.935 1.00 0.00 C ATOM 223 CG GLN A 542 -7.312 -0.713 10.918 1.00 0.00 C ATOM 224 CD GLN A 542 -7.501 -1.303 12.302 1.00 0.00 C ATOM 225 OE1 GLN A 542 -8.624 -1.566 12.730 1.00 0.00 O ATOM 226 NE2 GLN A 542 -6.397 -1.513 13.011 1.00 0.00 N ATOM 0 H GLN A 542 -5.450 -0.196 8.158 1.00 0.00 H new ATOM 0 HA GLN A 542 -7.147 1.026 8.935 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -5.534 0.371 11.409 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -7.008 1.309 11.550 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -8.288 -0.511 10.477 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -6.818 -1.445 10.279 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -5.486 -1.280 12.617 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -6.461 -1.907 13.950 1.00 0.00 H new ATOM 235 N GLY A 543 -5.274 3.199 8.663 1.00 0.00 N ATOM 236 CA GLY A 543 -4.949 4.613 8.676 1.00 0.00 C ATOM 237 C GLY A 543 -4.865 5.206 7.283 1.00 0.00 C ATOM 238 O GLY A 543 -5.712 6.008 6.892 1.00 0.00 O ATOM 0 H GLY A 543 -4.932 2.687 7.850 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -5.704 5.150 9.250 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -3.997 4.758 9.187 1.00 0.00 H new ATOM 242 N CYS A 544 -3.841 4.811 6.534 1.00 0.00 N ATOM 243 CA CYS A 544 -3.650 5.310 5.178 1.00 0.00 C ATOM 244 C CYS A 544 -4.737 4.782 4.247 1.00 0.00 C ATOM 245 O CYS A 544 -5.672 4.112 4.685 1.00 0.00 O ATOM 246 CB CYS A 544 -2.271 4.906 4.653 1.00 0.00 C ATOM 247 SG CYS A 544 -1.022 6.207 4.780 1.00 0.00 S ATOM 0 H CYS A 544 -3.131 4.147 6.843 1.00 0.00 H new ATOM 0 HA CYS A 544 -3.716 6.398 5.204 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -1.926 4.031 5.204 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -2.365 4.608 3.609 1.00 0.00 H new ATOM 0 HG CYS A 544 0.110 5.769 4.313 1.00 0.00 H new ATOM 252 N GLY A 545 -4.606 5.088 2.961 1.00 0.00 N ATOM 253 CA GLY A 545 -5.583 4.636 1.989 1.00 0.00 C ATOM 254 C GLY A 545 -5.273 5.119 0.586 1.00 0.00 C ATOM 255 O GLY A 545 -6.180 5.450 -0.178 1.00 0.00 O ATOM 0 H GLY A 545 -3.841 5.641 2.575 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.619 3.547 1.995 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -6.572 4.990 2.281 1.00 0.00 H new ATOM 259 N LYS A 546 -3.989 5.159 0.246 1.00 0.00 N ATOM 260 CA LYS A 546 -3.561 5.604 -1.074 1.00 0.00 C ATOM 261 C LYS A 546 -3.615 4.456 -2.078 1.00 0.00 C ATOM 262 O LYS A 546 -4.156 3.390 -1.786 1.00 0.00 O ATOM 263 CB LYS A 546 -2.144 6.179 -1.007 1.00 0.00 C ATOM 264 CG LYS A 546 -1.081 5.145 -0.669 1.00 0.00 C ATOM 265 CD LYS A 546 -0.241 5.572 0.525 1.00 0.00 C ATOM 266 CE LYS A 546 0.490 6.877 0.255 1.00 0.00 C ATOM 267 NZ LYS A 546 1.867 6.646 -0.262 1.00 0.00 N ATOM 0 H LYS A 546 -3.227 4.888 0.867 1.00 0.00 H new ATOM 0 HA LYS A 546 -4.244 6.385 -1.408 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -1.901 6.637 -1.966 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -2.118 6.972 -0.260 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.558 4.189 -0.455 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -0.434 4.992 -1.533 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -0.882 5.687 1.399 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.482 4.791 0.760 1.00 0.00 H new ATOM 0 HE2 LYS A 546 -0.075 7.467 -0.467 1.00 0.00 H new ATOM 0 HE3 LYS A 546 0.541 7.461 1.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 2.499 7.393 0.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 2.210 5.720 0.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 1.855 6.663 -1.302 1.00 0.00 H new ATOM 281 N VAL A 547 -3.053 4.680 -3.261 1.00 0.00 N ATOM 282 CA VAL A 547 -3.040 3.663 -4.305 1.00 0.00 C ATOM 283 C VAL A 547 -1.623 3.410 -4.811 1.00 0.00 C ATOM 284 O VAL A 547 -0.843 4.344 -4.993 1.00 0.00 O ATOM 285 CB VAL A 547 -3.933 4.066 -5.493 1.00 0.00 C ATOM 286 CG1 VAL A 547 -4.067 2.914 -6.478 1.00 0.00 C ATOM 287 CG2 VAL A 547 -5.300 4.519 -5.003 1.00 0.00 C ATOM 0 H VAL A 547 -2.601 5.557 -3.520 1.00 0.00 H new ATOM 0 HA VAL A 547 -3.432 2.749 -3.859 1.00 0.00 H new ATOM 0 HB VAL A 547 -3.462 4.902 -6.010 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -4.702 3.219 -7.310 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -3.081 2.641 -6.855 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -4.514 2.056 -5.976 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -5.918 4.800 -5.856 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -5.780 3.705 -4.460 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -5.183 5.377 -4.341 1.00 0.00 H new ATOM 297 N TYR A 548 -1.299 2.141 -5.036 1.00 0.00 N ATOM 298 CA TYR A 548 0.023 1.763 -5.521 1.00 0.00 C ATOM 299 C TYR A 548 -0.061 0.533 -6.420 1.00 0.00 C ATOM 300 O TYR A 548 -0.986 -0.271 -6.304 1.00 0.00 O ATOM 301 CB TYR A 548 0.962 1.489 -4.344 1.00 0.00 C ATOM 302 CG TYR A 548 1.938 2.612 -4.074 1.00 0.00 C ATOM 303 CD1 TYR A 548 2.914 2.949 -5.004 1.00 0.00 C ATOM 304 CD2 TYR A 548 1.884 3.335 -2.889 1.00 0.00 C ATOM 305 CE1 TYR A 548 3.808 3.975 -4.761 1.00 0.00 C ATOM 306 CE2 TYR A 548 2.774 4.362 -2.638 1.00 0.00 C ATOM 307 CZ TYR A 548 3.734 4.678 -3.577 1.00 0.00 C ATOM 308 OH TYR A 548 4.622 5.699 -3.331 1.00 0.00 O ATOM 0 H TYR A 548 -1.934 1.357 -4.890 1.00 0.00 H new ATOM 0 HA TYR A 548 0.421 2.592 -6.106 1.00 0.00 H new ATOM 0 HB2 TYR A 548 0.366 1.313 -3.448 1.00 0.00 H new ATOM 0 HB3 TYR A 548 1.520 0.573 -4.541 1.00 0.00 H new ATOM 0 HD1 TYR A 548 2.975 2.400 -5.932 1.00 0.00 H new ATOM 0 HD2 TYR A 548 1.134 3.090 -2.152 1.00 0.00 H new ATOM 0 HE1 TYR A 548 4.560 4.225 -5.495 1.00 0.00 H new ATOM 0 HE2 TYR A 548 2.718 4.914 -1.712 1.00 0.00 H new ATOM 0 HH TYR A 548 4.433 6.092 -2.453 1.00 0.00 H new ATOM 318 N GLY A 549 0.912 0.392 -7.314 1.00 0.00 N ATOM 319 CA GLY A 549 0.929 -0.744 -8.218 1.00 0.00 C ATOM 320 C GLY A 549 2.299 -1.384 -8.325 1.00 0.00 C ATOM 321 O GLY A 549 2.609 -2.038 -9.320 1.00 0.00 O ATOM 0 H GLY A 549 1.689 1.043 -7.429 1.00 0.00 H new ATOM 0 HA2 GLY A 549 0.210 -1.488 -7.874 1.00 0.00 H new ATOM 0 HA3 GLY A 549 0.605 -0.421 -9.207 1.00 0.00 H new ATOM 325 N LYS A 550 3.123 -1.196 -7.298 1.00 0.00 N ATOM 326 CA LYS A 550 4.466 -1.762 -7.283 1.00 0.00 C ATOM 327 C LYS A 550 4.906 -2.083 -5.858 1.00 0.00 C ATOM 328 O LYS A 550 4.967 -1.200 -5.003 1.00 0.00 O ATOM 329 CB LYS A 550 5.458 -0.792 -7.929 1.00 0.00 C ATOM 330 CG LYS A 550 6.693 -1.474 -8.498 1.00 0.00 C ATOM 331 CD LYS A 550 6.964 -1.036 -9.929 1.00 0.00 C ATOM 332 CE LYS A 550 5.985 -1.673 -10.902 1.00 0.00 C ATOM 333 NZ LYS A 550 4.899 -0.732 -11.292 1.00 0.00 N ATOM 0 H LYS A 550 2.883 -0.656 -6.466 1.00 0.00 H new ATOM 0 HA LYS A 550 4.449 -2.689 -7.856 1.00 0.00 H new ATOM 0 HB2 LYS A 550 4.954 -0.247 -8.727 1.00 0.00 H new ATOM 0 HB3 LYS A 550 5.769 -0.056 -7.188 1.00 0.00 H new ATOM 0 HG2 LYS A 550 7.557 -1.242 -7.876 1.00 0.00 H new ATOM 0 HG3 LYS A 550 6.559 -2.555 -8.467 1.00 0.00 H new ATOM 0 HD2 LYS A 550 6.893 0.049 -9.998 1.00 0.00 H new ATOM 0 HD3 LYS A 550 7.983 -1.307 -10.207 1.00 0.00 H new ATOM 0 HE2 LYS A 550 6.520 -2.000 -11.794 1.00 0.00 H new ATOM 0 HE3 LYS A 550 5.549 -2.563 -10.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 4.717 -0.816 -12.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 4.033 -0.964 -10.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 5.188 0.242 -11.071 1.00 0.00 H new ATOM 347 N THR A 551 5.211 -3.352 -5.610 1.00 0.00 N ATOM 348 CA THR A 551 5.645 -3.790 -4.289 1.00 0.00 C ATOM 349 C THR A 551 6.926 -3.073 -3.873 1.00 0.00 C ATOM 350 O THR A 551 7.112 -2.744 -2.702 1.00 0.00 O ATOM 351 CB THR A 551 5.866 -5.303 -4.276 1.00 0.00 C ATOM 352 OG1 THR A 551 4.967 -5.948 -5.160 1.00 0.00 O ATOM 353 CG2 THR A 551 5.687 -5.922 -2.907 1.00 0.00 C ATOM 0 H THR A 551 5.166 -4.095 -6.307 1.00 0.00 H new ATOM 0 HA THR A 551 4.861 -3.540 -3.575 1.00 0.00 H new ATOM 0 HB THR A 551 6.900 -5.447 -4.589 1.00 0.00 H new ATOM 0 HG1 THR A 551 4.083 -5.532 -5.088 1.00 0.00 H new ATOM 0 HG21 THR A 551 5.858 -6.997 -2.968 1.00 0.00 H new ATOM 0 HG22 THR A 551 6.401 -5.480 -2.212 1.00 0.00 H new ATOM 0 HG23 THR A 551 4.673 -5.736 -2.553 1.00 0.00 H new ATOM 361 N SER A 552 7.805 -2.833 -4.841 1.00 0.00 N ATOM 362 CA SER A 552 9.068 -2.154 -4.574 1.00 0.00 C ATOM 363 C SER A 552 8.823 -0.771 -3.978 1.00 0.00 C ATOM 364 O SER A 552 9.602 -0.292 -3.155 1.00 0.00 O ATOM 365 CB SER A 552 9.888 -2.030 -5.860 1.00 0.00 C ATOM 366 OG SER A 552 10.412 -3.287 -6.253 1.00 0.00 O ATOM 0 H SER A 552 7.666 -3.098 -5.816 1.00 0.00 H new ATOM 0 HA SER A 552 9.627 -2.749 -3.852 1.00 0.00 H new ATOM 0 HB2 SER A 552 9.262 -1.628 -6.657 1.00 0.00 H new ATOM 0 HB3 SER A 552 10.704 -1.323 -5.708 1.00 0.00 H new ATOM 0 HG SER A 552 10.930 -3.182 -7.078 1.00 0.00 H new ATOM 372 N HIS A 553 7.733 -0.138 -4.398 1.00 0.00 N ATOM 373 CA HIS A 553 7.382 1.188 -3.904 1.00 0.00 C ATOM 374 C HIS A 553 6.855 1.110 -2.475 1.00 0.00 C ATOM 375 O HIS A 553 6.996 2.055 -1.698 1.00 0.00 O ATOM 376 CB HIS A 553 6.334 1.835 -4.812 1.00 0.00 C ATOM 377 CG HIS A 553 6.890 2.317 -6.116 1.00 0.00 C ATOM 378 ND1 HIS A 553 7.561 1.512 -7.009 1.00 0.00 N ATOM 379 CD2 HIS A 553 6.862 3.554 -6.675 1.00 0.00 C ATOM 380 CE1 HIS A 553 7.915 2.267 -8.058 1.00 0.00 C ATOM 381 NE2 HIS A 553 7.513 3.514 -7.905 1.00 0.00 N ATOM 0 H HIS A 553 7.078 -0.522 -5.079 1.00 0.00 H new ATOM 0 HA HIS A 553 8.283 1.802 -3.909 1.00 0.00 H new ATOM 0 HB2 HIS A 553 5.540 1.114 -5.009 1.00 0.00 H new ATOM 0 HB3 HIS A 553 5.879 2.675 -4.287 1.00 0.00 H new ATOM 0 HD2 HIS A 553 6.407 4.429 -6.236 1.00 0.00 H new ATOM 0 HE1 HIS A 553 8.459 1.902 -8.917 1.00 0.00 H new ATOM 0 HE2 HIS A 553 7.651 4.289 -8.554 1.00 0.00 H new ATOM 389 N LEU A 554 6.250 -0.025 -2.132 1.00 0.00 N ATOM 390 CA LEU A 554 5.706 -0.227 -0.794 1.00 0.00 C ATOM 391 C LEU A 554 6.788 -0.028 0.264 1.00 0.00 C ATOM 392 O LEU A 554 6.554 0.599 1.297 1.00 0.00 O ATOM 393 CB LEU A 554 5.103 -1.629 -0.671 1.00 0.00 C ATOM 394 CG LEU A 554 3.690 -1.677 -0.088 1.00 0.00 C ATOM 395 CD1 LEU A 554 2.653 -1.649 -1.200 1.00 0.00 C ATOM 396 CD2 LEU A 554 3.512 -2.916 0.777 1.00 0.00 C ATOM 0 H LEU A 554 6.125 -0.817 -2.762 1.00 0.00 H new ATOM 0 HA LEU A 554 4.921 0.511 -0.630 1.00 0.00 H new ATOM 0 HB2 LEU A 554 5.088 -2.089 -1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 554 5.758 -2.236 -0.046 1.00 0.00 H new ATOM 0 HG LEU A 554 3.546 -0.797 0.538 1.00 0.00 H new ATOM 0 HD11 LEU A 554 1.654 -1.684 -0.766 1.00 0.00 H new ATOM 0 HD12 LEU A 554 2.765 -0.733 -1.779 1.00 0.00 H new ATOM 0 HD13 LEU A 554 2.796 -2.510 -1.852 1.00 0.00 H new ATOM 0 HD21 LEU A 554 2.501 -2.934 1.184 1.00 0.00 H new ATOM 0 HD22 LEU A 554 3.676 -3.808 0.173 1.00 0.00 H new ATOM 0 HD23 LEU A 554 4.232 -2.895 1.595 1.00 0.00 H new ATOM 408 N ARG A 555 7.974 -0.566 -0.005 1.00 0.00 N ATOM 409 CA ARG A 555 9.097 -0.450 0.915 1.00 0.00 C ATOM 410 C ARG A 555 9.407 1.011 1.222 1.00 0.00 C ATOM 411 O ARG A 555 9.519 1.401 2.385 1.00 0.00 O ATOM 412 CB ARG A 555 10.333 -1.133 0.325 1.00 0.00 C ATOM 413 CG ARG A 555 10.881 -2.244 1.199 1.00 0.00 C ATOM 414 CD ARG A 555 11.889 -3.099 0.449 1.00 0.00 C ATOM 415 NE ARG A 555 12.392 -4.199 1.269 1.00 0.00 N ATOM 416 CZ ARG A 555 12.982 -5.284 0.774 1.00 0.00 C ATOM 417 NH1 ARG A 555 13.145 -5.420 -0.536 1.00 0.00 N ATOM 418 NH2 ARG A 555 13.409 -6.237 1.591 1.00 0.00 N ATOM 0 H ARG A 555 8.181 -1.088 -0.856 1.00 0.00 H new ATOM 0 HA ARG A 555 8.823 -0.944 1.847 1.00 0.00 H new ATOM 0 HB2 ARG A 555 10.081 -1.541 -0.654 1.00 0.00 H new ATOM 0 HB3 ARG A 555 11.112 -0.386 0.168 1.00 0.00 H new ATOM 0 HG2 ARG A 555 11.353 -1.814 2.082 1.00 0.00 H new ATOM 0 HG3 ARG A 555 10.061 -2.870 1.549 1.00 0.00 H new ATOM 0 HD2 ARG A 555 11.424 -3.501 -0.451 1.00 0.00 H new ATOM 0 HD3 ARG A 555 12.723 -2.476 0.126 1.00 0.00 H new ATOM 0 HE ARG A 555 12.284 -4.131 2.281 1.00 0.00 H new ATOM 0 HH11 ARG A 555 12.817 -4.691 -1.169 1.00 0.00 H new ATOM 0 HH12 ARG A 555 13.598 -6.254 -0.910 1.00 0.00 H new ATOM 0 HH21 ARG A 555 13.285 -6.138 2.599 1.00 0.00 H new ATOM 0 HH22 ARG A 555 13.861 -7.069 1.212 1.00 0.00 H new ATOM 432 N ALA A 556 9.549 1.814 0.173 1.00 0.00 N ATOM 433 CA ALA A 556 9.850 3.230 0.334 1.00 0.00 C ATOM 434 C ALA A 556 8.779 3.931 1.162 1.00 0.00 C ATOM 435 O ALA A 556 9.067 4.873 1.898 1.00 0.00 O ATOM 436 CB ALA A 556 9.991 3.898 -1.026 1.00 0.00 C ATOM 0 H ALA A 556 9.460 1.508 -0.796 1.00 0.00 H new ATOM 0 HA ALA A 556 10.796 3.315 0.868 1.00 0.00 H new ATOM 0 HB1 ALA A 556 10.216 4.956 -0.890 1.00 0.00 H new ATOM 0 HB2 ALA A 556 10.799 3.424 -1.582 1.00 0.00 H new ATOM 0 HB3 ALA A 556 9.059 3.794 -1.581 1.00 0.00 H new ATOM 442 N HIS A 557 7.541 3.465 1.035 1.00 0.00 N ATOM 443 CA HIS A 557 6.428 4.045 1.771 1.00 0.00 C ATOM 444 C HIS A 557 6.423 3.562 3.219 1.00 0.00 C ATOM 445 O HIS A 557 6.073 4.309 4.133 1.00 0.00 O ATOM 446 CB HIS A 557 5.100 3.690 1.093 1.00 0.00 C ATOM 447 CG HIS A 557 3.893 4.096 1.883 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.779 5.295 2.550 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.733 3.428 2.111 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.582 5.318 3.152 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.908 4.209 2.917 1.00 0.00 N ATOM 0 H HIS A 557 7.285 2.686 0.428 1.00 0.00 H new ATOM 0 HA HIS A 557 6.548 5.128 1.771 1.00 0.00 H new ATOM 0 HB2 HIS A 557 5.062 4.170 0.115 1.00 0.00 H new ATOM 0 HB3 HIS A 557 5.066 2.614 0.921 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.481 6.034 2.581 1.00 0.00 H new ATOM 0 HD2 HIS A 557 2.489 2.448 1.729 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.217 6.138 3.752 1.00 0.00 H new ATOM 459 N LEU A 558 6.811 2.307 3.420 1.00 0.00 N ATOM 460 CA LEU A 558 6.847 1.721 4.755 1.00 0.00 C ATOM 461 C LEU A 558 7.797 2.491 5.668 1.00 0.00 C ATOM 462 O LEU A 558 7.522 2.670 6.854 1.00 0.00 O ATOM 463 CB LEU A 558 7.268 0.251 4.676 1.00 0.00 C ATOM 464 CG LEU A 558 6.216 -0.750 5.155 1.00 0.00 C ATOM 465 CD1 LEU A 558 5.760 -0.410 6.565 1.00 0.00 C ATOM 466 CD2 LEU A 558 5.031 -0.774 4.201 1.00 0.00 C ATOM 0 H LEU A 558 7.105 1.676 2.675 1.00 0.00 H new ATOM 0 HA LEU A 558 5.845 1.783 5.179 1.00 0.00 H new ATOM 0 HB2 LEU A 558 7.526 0.018 3.643 1.00 0.00 H new ATOM 0 HB3 LEU A 558 8.173 0.116 5.269 1.00 0.00 H new ATOM 0 HG LEU A 558 6.666 -1.743 5.170 1.00 0.00 H new ATOM 0 HD11 LEU A 558 5.011 -1.133 6.890 1.00 0.00 H new ATOM 0 HD12 LEU A 558 6.614 -0.443 7.242 1.00 0.00 H new ATOM 0 HD13 LEU A 558 5.327 0.590 6.576 1.00 0.00 H new ATOM 0 HD21 LEU A 558 4.292 -1.492 4.557 1.00 0.00 H new ATOM 0 HD22 LEU A 558 4.581 0.218 4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 558 5.370 -1.065 3.207 1.00 0.00 H new ATOM 478 N ARG A 559 8.916 2.943 5.110 1.00 0.00 N ATOM 479 CA ARG A 559 9.903 3.691 5.880 1.00 0.00 C ATOM 480 C ARG A 559 9.288 4.956 6.474 1.00 0.00 C ATOM 481 O ARG A 559 9.688 5.408 7.547 1.00 0.00 O ATOM 482 CB ARG A 559 11.109 4.044 4.999 1.00 0.00 C ATOM 483 CG ARG A 559 10.907 5.281 4.136 1.00 0.00 C ATOM 484 CD ARG A 559 11.706 5.196 2.846 1.00 0.00 C ATOM 485 NE ARG A 559 13.132 5.422 3.069 1.00 0.00 N ATOM 486 CZ ARG A 559 13.651 6.598 3.417 1.00 0.00 C ATOM 487 NH1 ARG A 559 12.865 7.655 3.581 1.00 0.00 N ATOM 488 NH2 ARG A 559 14.958 6.716 3.603 1.00 0.00 N ATOM 0 H ARG A 559 9.161 2.805 4.130 1.00 0.00 H new ATOM 0 HA ARG A 559 10.242 3.061 6.703 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.979 4.198 5.637 1.00 0.00 H new ATOM 0 HB3 ARG A 559 11.334 3.196 4.352 1.00 0.00 H new ATOM 0 HG2 ARG A 559 9.848 5.394 3.903 1.00 0.00 H new ATOM 0 HG3 ARG A 559 11.207 6.168 4.694 1.00 0.00 H new ATOM 0 HD2 ARG A 559 11.561 4.215 2.394 1.00 0.00 H new ATOM 0 HD3 ARG A 559 11.329 5.933 2.137 1.00 0.00 H new ATOM 0 HE ARG A 559 13.767 4.633 2.951 1.00 0.00 H new ATOM 0 HH11 ARG A 559 11.858 7.569 3.440 1.00 0.00 H new ATOM 0 HH12 ARG A 559 13.268 8.553 3.848 1.00 0.00 H new ATOM 0 HH21 ARG A 559 15.566 5.906 3.480 1.00 0.00 H new ATOM 0 HH22 ARG A 559 15.356 7.617 3.870 1.00 0.00 H new ATOM 502 N TRP A 560 8.312 5.520 5.769 1.00 0.00 N ATOM 503 CA TRP A 560 7.640 6.731 6.226 1.00 0.00 C ATOM 504 C TRP A 560 6.844 6.464 7.499 1.00 0.00 C ATOM 505 O TRP A 560 6.915 7.230 8.460 1.00 0.00 O ATOM 506 CB TRP A 560 6.714 7.267 5.133 1.00 0.00 C ATOM 507 CG TRP A 560 6.737 8.760 5.014 1.00 0.00 C ATOM 508 CD1 TRP A 560 5.658 9.592 4.923 1.00 0.00 C ATOM 509 CD2 TRP A 560 7.897 9.600 4.973 1.00 0.00 C ATOM 510 NE1 TRP A 560 6.076 10.898 4.828 1.00 0.00 N ATOM 511 CE2 TRP A 560 7.446 10.928 4.857 1.00 0.00 C ATOM 512 CE3 TRP A 560 9.273 9.357 5.025 1.00 0.00 C ATOM 513 CZ2 TRP A 560 8.322 12.009 4.791 1.00 0.00 C ATOM 514 CZ3 TRP A 560 10.141 10.431 4.959 1.00 0.00 C ATOM 515 CH2 TRP A 560 9.663 11.742 4.844 1.00 0.00 C ATOM 0 H TRP A 560 7.969 5.158 4.879 1.00 0.00 H new ATOM 0 HA TRP A 560 8.401 7.479 6.447 1.00 0.00 H new ATOM 0 HB2 TRP A 560 7.001 6.829 4.177 1.00 0.00 H new ATOM 0 HB3 TRP A 560 5.694 6.942 5.339 1.00 0.00 H new ATOM 0 HD1 TRP A 560 4.627 9.271 4.925 1.00 0.00 H new ATOM 0 HE1 TRP A 560 5.466 11.712 4.749 1.00 0.00 H new ATOM 0 HE3 TRP A 560 9.651 8.349 5.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 7.956 13.021 4.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 11.206 10.256 4.997 1.00 0.00 H new ATOM 0 HH2 TRP A 560 10.367 12.559 4.796 1.00 0.00 H new ATOM 526 N HIS A 561 6.085 5.373 7.498 1.00 0.00 N ATOM 527 CA HIS A 561 5.275 5.004 8.652 1.00 0.00 C ATOM 528 C HIS A 561 6.150 4.778 9.881 1.00 0.00 C ATOM 529 O HIS A 561 5.736 5.046 11.008 1.00 0.00 O ATOM 530 CB HIS A 561 4.463 3.743 8.350 1.00 0.00 C ATOM 531 CG HIS A 561 3.233 4.004 7.537 1.00 0.00 C ATOM 532 ND1 HIS A 561 2.026 4.394 8.074 1.00 0.00 N ATOM 533 CD2 HIS A 561 3.038 3.926 6.196 1.00 0.00 C ATOM 534 CE1 HIS A 561 1.155 4.536 7.066 1.00 0.00 C ATOM 535 NE2 HIS A 561 1.719 4.265 5.905 1.00 0.00 N ATOM 0 H HIS A 561 6.014 4.729 6.710 1.00 0.00 H new ATOM 0 HA HIS A 561 4.591 5.826 8.862 1.00 0.00 H new ATOM 0 HB2 HIS A 561 5.096 3.032 7.819 1.00 0.00 H new ATOM 0 HB3 HIS A 561 4.174 3.273 9.290 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.787 3.646 5.470 1.00 0.00 H new ATOM 0 HE1 HIS A 561 0.124 4.834 7.188 1.00 0.00 H new ATOM 0 HE2 HIS A 561 1.280 4.297 4.985 1.00 0.00 H new ATOM 543 N THR A 562 7.362 4.283 9.654 1.00 0.00 N ATOM 544 CA THR A 562 8.296 4.020 10.743 1.00 0.00 C ATOM 545 C THR A 562 8.911 5.318 11.258 1.00 0.00 C ATOM 546 O THR A 562 9.379 6.147 10.477 1.00 0.00 O ATOM 547 CB THR A 562 9.400 3.069 10.278 1.00 0.00 C ATOM 548 OG1 THR A 562 9.765 3.343 8.937 1.00 0.00 O ATOM 549 CG2 THR A 562 9.006 1.611 10.358 1.00 0.00 C ATOM 0 H THR A 562 7.721 4.056 8.726 1.00 0.00 H new ATOM 0 HA THR A 562 7.743 3.553 11.558 1.00 0.00 H new ATOM 0 HB THR A 562 10.235 3.240 10.957 1.00 0.00 H new ATOM 0 HG1 THR A 562 9.771 4.312 8.791 1.00 0.00 H new ATOM 0 HG21 THR A 562 9.834 0.991 10.014 1.00 0.00 H new ATOM 0 HG22 THR A 562 8.766 1.355 11.390 1.00 0.00 H new ATOM 0 HG23 THR A 562 8.134 1.435 9.728 1.00 0.00 H new