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 539 CYS SG : rot 110:sc= -0.282 USER MOD Set 1.2: A 544 CYS SG : rot 140:sc= -0.945 USER MOD Set 1.3: A 557 HIS : no HD1:sc= -1.62 K(o=-7.7,f=-19!) USER MOD Set 1.4: A 561 HIS : no HD1:sc= -4.85! C(o=-7.7!,f=-13!) USER MOD Single : A 536 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 537 HIS : no HE2:sc= -9.14! C(o=-9.1!,f=-13!) 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 546 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 548 TYR OH : rot -165:sc= -0.454 USER MOD Single : A 550 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 551 THR OG1 : rot 180:sc= 0 USER MOD Single : A 552 SER OG : rot 180:sc= 0 USER MOD Single : A 553 HIS : no HD1:sc= -0.209 X(o=-0.21,f=-0.64) USER MOD Single : A 562 THR OG1 : rot 15:sc= 0.97 USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 536 -4.844 -3.906 -5.284 1.00 0.00 N ATOM 120 CA GLN A 536 -4.555 -2.593 -4.718 1.00 0.00 C ATOM 121 C GLN A 536 -3.855 -2.725 -3.369 1.00 0.00 C ATOM 122 O GLN A 536 -4.108 -3.667 -2.617 1.00 0.00 O ATOM 123 CB GLN A 536 -5.845 -1.788 -4.559 1.00 0.00 C ATOM 124 CG GLN A 536 -6.199 -0.958 -5.783 1.00 0.00 C ATOM 125 CD GLN A 536 -7.614 -1.206 -6.269 1.00 0.00 C ATOM 126 OE1 GLN A 536 -8.569 -1.145 -5.495 1.00 0.00 O ATOM 127 NE2 GLN A 536 -7.754 -1.490 -7.559 1.00 0.00 N ATOM 0 HA GLN A 536 -3.890 -2.068 -5.403 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -6.666 -2.472 -4.344 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -5.747 -1.127 -3.698 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -6.081 0.099 -5.547 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -5.498 -1.185 -6.586 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -6.934 -1.530 -8.164 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -8.682 -1.668 -7.944 1.00 0.00 H new ATOM 136 N HIS A 537 -2.975 -1.776 -3.069 1.00 0.00 N ATOM 137 CA HIS A 537 -2.239 -1.786 -1.810 1.00 0.00 C ATOM 138 C HIS A 537 -2.711 -0.661 -0.896 1.00 0.00 C ATOM 139 O HIS A 537 -2.308 0.492 -1.055 1.00 0.00 O ATOM 140 CB HIS A 537 -0.738 -1.650 -2.071 1.00 0.00 C ATOM 141 CG HIS A 537 -0.036 -2.963 -2.231 1.00 0.00 C ATOM 142 ND1 HIS A 537 -0.416 -4.121 -1.591 1.00 0.00 N ATOM 143 CD2 HIS A 537 1.047 -3.289 -2.983 1.00 0.00 C ATOM 144 CE1 HIS A 537 0.428 -5.093 -1.964 1.00 0.00 C ATOM 145 NE2 HIS A 537 1.334 -4.640 -2.808 1.00 0.00 N ATOM 0 H HIS A 537 -2.754 -0.990 -3.680 1.00 0.00 H new ATOM 0 HA HIS A 537 -2.430 -2.738 -1.314 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -0.587 -1.055 -2.971 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -0.282 -1.102 -1.246 1.00 0.00 H new ATOM 0 HD1 HIS A 537 -1.201 -4.221 -0.947 1.00 0.00 H new ATOM 0 HD2 HIS A 537 1.598 -2.609 -3.616 1.00 0.00 H new ATOM 0 HE1 HIS A 537 0.373 -6.115 -1.618 1.00 0.00 H new ATOM 153 N ILE A 538 -3.565 -1.002 0.063 1.00 0.00 N ATOM 154 CA ILE A 538 -4.091 -0.020 1.004 1.00 0.00 C ATOM 155 C ILE A 538 -3.251 0.026 2.275 1.00 0.00 C ATOM 156 O ILE A 538 -2.753 -0.999 2.740 1.00 0.00 O ATOM 157 CB ILE A 538 -5.553 -0.328 1.378 1.00 0.00 C ATOM 158 CG1 ILE A 538 -6.385 -0.568 0.117 1.00 0.00 C ATOM 159 CG2 ILE A 538 -6.141 0.811 2.199 1.00 0.00 C ATOM 160 CD1 ILE A 538 -6.502 -2.028 -0.261 1.00 0.00 C ATOM 0 H ILE A 538 -3.908 -1.951 0.209 1.00 0.00 H new ATOM 0 HA ILE A 538 -4.048 0.950 0.508 1.00 0.00 H new ATOM 0 HB ILE A 538 -5.575 -1.235 1.983 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -7.384 -0.159 0.267 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -5.938 -0.021 -0.713 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -7.175 0.579 2.456 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -5.560 0.939 3.112 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -6.110 1.732 1.618 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -7.105 -2.123 -1.164 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -5.508 -2.437 -0.444 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -6.977 -2.577 0.552 1.00 0.00 H new ATOM 172 N CYS A 539 -3.097 1.222 2.833 1.00 0.00 N ATOM 173 CA CYS A 539 -2.317 1.403 4.051 1.00 0.00 C ATOM 174 C CYS A 539 -3.119 0.982 5.279 1.00 0.00 C ATOM 175 O CYS A 539 -4.025 1.694 5.714 1.00 0.00 O ATOM 176 CB CYS A 539 -1.874 2.862 4.185 1.00 0.00 C ATOM 177 SG CYS A 539 -0.167 3.161 3.675 1.00 0.00 S ATOM 0 H CYS A 539 -3.502 2.081 2.461 1.00 0.00 H new ATOM 0 HA CYS A 539 -1.433 0.769 3.986 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.536 3.488 3.587 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -1.992 3.173 5.223 1.00 0.00 H new ATOM 0 HG CYS A 539 -0.158 3.845 2.569 1.00 0.00 H new ATOM 182 N HIS A 540 -2.781 -0.179 5.830 1.00 0.00 N ATOM 183 CA HIS A 540 -3.470 -0.697 7.007 1.00 0.00 C ATOM 184 C HIS A 540 -3.365 0.279 8.175 1.00 0.00 C ATOM 185 O HIS A 540 -4.268 0.366 9.007 1.00 0.00 O ATOM 186 CB HIS A 540 -2.887 -2.053 7.408 1.00 0.00 C ATOM 187 CG HIS A 540 -3.483 -3.205 6.659 1.00 0.00 C ATOM 188 ND1 HIS A 540 -3.069 -3.604 5.407 1.00 0.00 N ATOM 189 CD2 HIS A 540 -4.483 -4.053 7.010 1.00 0.00 C ATOM 190 CE1 HIS A 540 -3.813 -4.657 5.044 1.00 0.00 C ATOM 191 NE2 HIS A 540 -4.686 -4.970 5.982 1.00 0.00 N ATOM 0 H HIS A 540 -2.034 -0.779 5.481 1.00 0.00 H new ATOM 0 HA HIS A 540 -4.523 -0.821 6.755 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -1.810 -2.040 7.241 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -3.043 -2.205 8.476 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -5.034 -4.022 7.939 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -3.711 -5.182 4.105 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -5.369 -5.727 5.959 1.00 0.00 H new ATOM 199 N ILE A 541 -2.257 1.011 8.230 1.00 0.00 N ATOM 200 CA ILE A 541 -2.035 1.981 9.295 1.00 0.00 C ATOM 201 C ILE A 541 -3.129 3.043 9.307 1.00 0.00 C ATOM 202 O ILE A 541 -3.282 3.802 8.349 1.00 0.00 O ATOM 203 CB ILE A 541 -0.664 2.672 9.150 1.00 0.00 C ATOM 204 CG1 ILE A 541 0.444 1.630 8.975 1.00 0.00 C ATOM 205 CG2 ILE A 541 -0.384 3.554 10.358 1.00 0.00 C ATOM 206 CD1 ILE A 541 1.424 1.970 7.874 1.00 0.00 C ATOM 0 H ILE A 541 -1.499 0.951 7.550 1.00 0.00 H new ATOM 0 HA ILE A 541 -2.057 1.430 10.235 1.00 0.00 H new ATOM 0 HB ILE A 541 -0.685 3.303 8.261 1.00 0.00 H new ATOM 0 HG12 ILE A 541 0.987 1.527 9.915 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -0.009 0.662 8.761 1.00 0.00 H new ATOM 0 HG21 ILE A 541 0.587 4.035 10.240 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -1.159 4.316 10.439 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -0.380 2.944 11.261 1.00 0.00 H new ATOM 0 HD11 ILE A 541 2.181 1.189 7.807 1.00 0.00 H new ATOM 0 HD12 ILE A 541 0.893 2.044 6.925 1.00 0.00 H new ATOM 0 HD13 ILE A 541 1.905 2.923 8.096 1.00 0.00 H new ATOM 218 N GLN A 542 -3.889 3.091 10.396 1.00 0.00 N ATOM 219 CA GLN A 542 -4.971 4.060 10.532 1.00 0.00 C ATOM 220 C GLN A 542 -4.440 5.487 10.422 1.00 0.00 C ATOM 221 O GLN A 542 -4.080 6.105 11.424 1.00 0.00 O ATOM 222 CB GLN A 542 -5.688 3.869 11.871 1.00 0.00 C ATOM 223 CG GLN A 542 -7.051 3.209 11.741 1.00 0.00 C ATOM 224 CD GLN A 542 -7.888 3.347 12.998 1.00 0.00 C ATOM 225 OE1 GLN A 542 -7.704 2.608 13.965 1.00 0.00 O ATOM 226 NE2 GLN A 542 -8.815 4.298 12.991 1.00 0.00 N ATOM 0 H GLN A 542 -3.776 2.470 11.197 1.00 0.00 H new ATOM 0 HA GLN A 542 -5.681 3.893 9.722 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -5.061 3.264 12.526 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -5.808 4.840 12.352 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -7.587 3.652 10.902 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -6.918 2.152 11.512 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -8.934 4.888 12.168 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -9.408 4.438 13.809 1.00 0.00 H new ATOM 235 N GLY A 543 -4.396 6.003 9.199 1.00 0.00 N ATOM 236 CA GLY A 543 -3.908 7.352 8.981 1.00 0.00 C ATOM 237 C GLY A 543 -3.655 7.650 7.517 1.00 0.00 C ATOM 238 O GLY A 543 -4.082 8.685 7.004 1.00 0.00 O ATOM 0 H GLY A 543 -4.689 5.512 8.355 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -4.633 8.065 9.373 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -2.985 7.496 9.542 1.00 0.00 H new ATOM 242 N CYS A 544 -2.957 6.742 6.842 1.00 0.00 N ATOM 243 CA CYS A 544 -2.647 6.915 5.428 1.00 0.00 C ATOM 244 C CYS A 544 -3.766 6.359 4.552 1.00 0.00 C ATOM 245 O CYS A 544 -4.775 5.866 5.055 1.00 0.00 O ATOM 246 CB CYS A 544 -1.326 6.223 5.089 1.00 0.00 C ATOM 247 SG CYS A 544 -0.272 7.157 3.955 1.00 0.00 S ATOM 0 H CYS A 544 -2.596 5.880 7.251 1.00 0.00 H new ATOM 0 HA CYS A 544 -2.553 7.983 5.229 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -0.776 6.041 6.012 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -1.541 5.249 4.649 1.00 0.00 H new ATOM 0 HG CYS A 544 0.968 7.056 4.333 1.00 0.00 H new ATOM 252 N GLY A 545 -3.578 6.444 3.239 1.00 0.00 N ATOM 253 CA GLY A 545 -4.579 5.946 2.313 1.00 0.00 C ATOM 254 C GLY A 545 -4.324 6.397 0.888 1.00 0.00 C ATOM 255 O GLY A 545 -5.227 6.897 0.217 1.00 0.00 O ATOM 0 H GLY A 545 -2.751 6.848 2.800 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -4.593 4.857 2.349 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -5.564 6.289 2.629 1.00 0.00 H new ATOM 259 N LYS A 546 -3.091 6.221 0.426 1.00 0.00 N ATOM 260 CA LYS A 546 -2.717 6.614 -0.929 1.00 0.00 C ATOM 261 C LYS A 546 -3.171 5.571 -1.945 1.00 0.00 C ATOM 262 O LYS A 546 -3.563 5.906 -3.062 1.00 0.00 O ATOM 263 CB LYS A 546 -1.204 6.810 -1.028 1.00 0.00 C ATOM 264 CG LYS A 546 -0.399 5.627 -0.512 1.00 0.00 C ATOM 265 CD LYS A 546 0.590 6.049 0.563 1.00 0.00 C ATOM 266 CE LYS A 546 1.588 7.069 0.037 1.00 0.00 C ATOM 267 NZ LYS A 546 1.599 8.310 0.861 1.00 0.00 N ATOM 0 H LYS A 546 -2.333 5.809 0.970 1.00 0.00 H new ATOM 0 HA LYS A 546 -3.215 7.557 -1.155 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -0.938 6.993 -2.069 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -0.924 7.701 -0.466 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.076 4.874 -0.109 1.00 0.00 H new ATOM 0 HG3 LYS A 546 0.138 5.163 -1.339 1.00 0.00 H new ATOM 0 HD2 LYS A 546 0.049 6.472 1.410 1.00 0.00 H new ATOM 0 HD3 LYS A 546 1.124 5.173 0.931 1.00 0.00 H new ATOM 0 HE2 LYS A 546 2.586 6.630 0.028 1.00 0.00 H new ATOM 0 HE3 LYS A 546 1.341 7.320 -0.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 2.292 8.980 0.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 0.654 8.743 0.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 1.859 8.074 1.840 1.00 0.00 H new ATOM 281 N VAL A 547 -3.115 4.305 -1.547 1.00 0.00 N ATOM 282 CA VAL A 547 -3.521 3.210 -2.416 1.00 0.00 C ATOM 283 C VAL A 547 -2.727 3.223 -3.721 1.00 0.00 C ATOM 284 O VAL A 547 -3.159 3.802 -4.717 1.00 0.00 O ATOM 285 CB VAL A 547 -5.028 3.288 -2.724 1.00 0.00 C ATOM 286 CG1 VAL A 547 -5.425 2.280 -3.796 1.00 0.00 C ATOM 287 CG2 VAL A 547 -5.840 3.071 -1.457 1.00 0.00 C ATOM 0 H VAL A 547 -2.791 4.012 -0.625 1.00 0.00 H new ATOM 0 HA VAL A 547 -3.314 2.278 -1.891 1.00 0.00 H new ATOM 0 HB VAL A 547 -5.243 4.285 -3.109 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -6.494 2.359 -3.992 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -4.872 2.487 -4.712 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -5.193 1.272 -3.452 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -6.903 3.129 -1.692 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -5.613 2.089 -1.043 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -5.587 3.840 -0.727 1.00 0.00 H new ATOM 297 N TYR A 548 -1.564 2.578 -3.706 1.00 0.00 N ATOM 298 CA TYR A 548 -0.709 2.513 -4.885 1.00 0.00 C ATOM 299 C TYR A 548 -0.879 1.180 -5.606 1.00 0.00 C ATOM 300 O TYR A 548 -1.261 0.179 -5.000 1.00 0.00 O ATOM 301 CB TYR A 548 0.757 2.708 -4.492 1.00 0.00 C ATOM 302 CG TYR A 548 1.099 4.129 -4.105 1.00 0.00 C ATOM 303 CD1 TYR A 548 0.623 5.205 -4.844 1.00 0.00 C ATOM 304 CD2 TYR A 548 1.898 4.394 -3.000 1.00 0.00 C ATOM 305 CE1 TYR A 548 0.934 6.505 -4.493 1.00 0.00 C ATOM 306 CE2 TYR A 548 2.214 5.691 -2.643 1.00 0.00 C ATOM 307 CZ TYR A 548 1.729 6.742 -3.392 1.00 0.00 C ATOM 308 OH TYR A 548 2.041 8.035 -3.039 1.00 0.00 O ATOM 0 H TYR A 548 -1.193 2.093 -2.889 1.00 0.00 H new ATOM 0 HA TYR A 548 -1.006 3.314 -5.562 1.00 0.00 H new ATOM 0 HB2 TYR A 548 0.991 2.047 -3.657 1.00 0.00 H new ATOM 0 HB3 TYR A 548 1.391 2.405 -5.326 1.00 0.00 H new ATOM 0 HD1 TYR A 548 -0.000 5.022 -5.707 1.00 0.00 H new ATOM 0 HD2 TYR A 548 2.278 3.573 -2.410 1.00 0.00 H new ATOM 0 HE1 TYR A 548 0.556 7.331 -5.078 1.00 0.00 H new ATOM 0 HE2 TYR A 548 2.838 5.880 -1.782 1.00 0.00 H new ATOM 0 HH TYR A 548 2.787 8.030 -2.403 1.00 0.00 H new ATOM 318 N GLY A 549 -0.592 1.174 -6.904 1.00 0.00 N ATOM 319 CA GLY A 549 -0.718 -0.042 -7.686 1.00 0.00 C ATOM 320 C GLY A 549 0.613 -0.733 -7.901 1.00 0.00 C ATOM 321 O GLY A 549 0.837 -1.356 -8.939 1.00 0.00 O ATOM 0 H GLY A 549 -0.274 1.989 -7.428 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -1.401 -0.725 -7.182 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -1.161 0.196 -8.653 1.00 0.00 H new ATOM 325 N LYS A 550 1.500 -0.625 -6.917 1.00 0.00 N ATOM 326 CA LYS A 550 2.818 -1.245 -7.003 1.00 0.00 C ATOM 327 C LYS A 550 3.322 -1.647 -5.621 1.00 0.00 C ATOM 328 O LYS A 550 3.357 -0.831 -4.700 1.00 0.00 O ATOM 329 CB LYS A 550 3.812 -0.288 -7.666 1.00 0.00 C ATOM 330 CG LYS A 550 4.759 -0.973 -8.637 1.00 0.00 C ATOM 331 CD LYS A 550 5.574 0.039 -9.426 1.00 0.00 C ATOM 332 CE LYS A 550 6.271 -0.609 -10.611 1.00 0.00 C ATOM 333 NZ LYS A 550 7.694 -0.930 -10.311 1.00 0.00 N ATOM 0 H LYS A 550 1.330 -0.114 -6.051 1.00 0.00 H new ATOM 0 HA LYS A 550 2.730 -2.145 -7.612 1.00 0.00 H new ATOM 0 HB2 LYS A 550 3.259 0.487 -8.196 1.00 0.00 H new ATOM 0 HB3 LYS A 550 4.396 0.210 -6.892 1.00 0.00 H new ATOM 0 HG2 LYS A 550 5.430 -1.634 -8.088 1.00 0.00 H new ATOM 0 HG3 LYS A 550 4.188 -1.598 -9.324 1.00 0.00 H new ATOM 0 HD2 LYS A 550 4.921 0.838 -9.779 1.00 0.00 H new ATOM 0 HD3 LYS A 550 6.316 0.499 -8.773 1.00 0.00 H new ATOM 0 HE2 LYS A 550 5.744 -1.522 -10.888 1.00 0.00 H new ATOM 0 HE3 LYS A 550 6.223 0.060 -11.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 8.134 -1.370 -11.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 8.204 -0.056 -10.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 7.739 -1.588 -9.507 1.00 0.00 H new ATOM 347 N THR A 551 3.713 -2.910 -5.483 1.00 0.00 N ATOM 348 CA THR A 551 4.217 -3.421 -4.213 1.00 0.00 C ATOM 349 C THR A 551 5.589 -2.837 -3.897 1.00 0.00 C ATOM 350 O THR A 551 5.919 -2.594 -2.736 1.00 0.00 O ATOM 351 CB THR A 551 4.296 -4.948 -4.248 1.00 0.00 C ATOM 352 OG1 THR A 551 5.418 -5.375 -5.000 1.00 0.00 O ATOM 353 CG2 THR A 551 3.068 -5.599 -4.848 1.00 0.00 C ATOM 0 H THR A 551 3.691 -3.599 -6.235 1.00 0.00 H new ATOM 0 HA THR A 551 3.524 -3.118 -3.428 1.00 0.00 H new ATOM 0 HB THR A 551 4.378 -5.256 -3.206 1.00 0.00 H new ATOM 0 HG1 THR A 551 5.452 -6.354 -5.009 1.00 0.00 H new ATOM 0 HG21 THR A 551 3.191 -6.682 -4.842 1.00 0.00 H new ATOM 0 HG22 THR A 551 2.190 -5.330 -4.261 1.00 0.00 H new ATOM 0 HG23 THR A 551 2.938 -5.254 -5.874 1.00 0.00 H new ATOM 361 N SER A 552 6.387 -2.611 -4.937 1.00 0.00 N ATOM 362 CA SER A 552 7.724 -2.053 -4.767 1.00 0.00 C ATOM 363 C SER A 552 7.664 -0.716 -4.038 1.00 0.00 C ATOM 364 O SER A 552 8.580 -0.359 -3.297 1.00 0.00 O ATOM 365 CB SER A 552 8.403 -1.877 -6.127 1.00 0.00 C ATOM 366 OG SER A 552 9.078 -3.061 -6.517 1.00 0.00 O ATOM 0 H SER A 552 6.131 -2.806 -5.905 1.00 0.00 H new ATOM 0 HA SER A 552 8.309 -2.749 -4.166 1.00 0.00 H new ATOM 0 HB2 SER A 552 7.658 -1.615 -6.878 1.00 0.00 H new ATOM 0 HB3 SER A 552 9.111 -1.050 -6.079 1.00 0.00 H new ATOM 0 HG SER A 552 9.502 -2.923 -7.390 1.00 0.00 H new ATOM 372 N HIS A 553 6.577 0.018 -4.247 1.00 0.00 N ATOM 373 CA HIS A 553 6.394 1.313 -3.603 1.00 0.00 C ATOM 374 C HIS A 553 6.009 1.135 -2.138 1.00 0.00 C ATOM 375 O HIS A 553 6.298 1.990 -1.301 1.00 0.00 O ATOM 376 CB HIS A 553 5.321 2.124 -4.333 1.00 0.00 C ATOM 377 CG HIS A 553 5.880 3.120 -5.301 1.00 0.00 C ATOM 378 ND1 HIS A 553 7.186 3.118 -5.736 1.00 0.00 N ATOM 379 CD2 HIS A 553 5.279 4.166 -5.924 1.00 0.00 C ATOM 380 CE1 HIS A 553 7.337 4.141 -6.589 1.00 0.00 C ATOM 381 NE2 HIS A 553 6.209 4.808 -6.738 1.00 0.00 N ATOM 0 H HIS A 553 5.809 -0.262 -4.857 1.00 0.00 H new ATOM 0 HA HIS A 553 7.339 1.855 -3.651 1.00 0.00 H new ATOM 0 HB2 HIS A 553 4.661 1.441 -4.868 1.00 0.00 H new ATOM 0 HB3 HIS A 553 4.710 2.647 -3.598 1.00 0.00 H new ATOM 0 HD2 HIS A 553 4.245 4.454 -5.807 1.00 0.00 H new ATOM 0 HE1 HIS A 553 8.262 4.387 -7.089 1.00 0.00 H new ATOM 0 HE2 HIS A 553 6.051 5.625 -7.328 1.00 0.00 H new ATOM 389 N LEU A 554 5.354 0.018 -1.837 1.00 0.00 N ATOM 390 CA LEU A 554 4.929 -0.274 -0.474 1.00 0.00 C ATOM 391 C LEU A 554 6.133 -0.427 0.451 1.00 0.00 C ATOM 392 O LEU A 554 6.089 -0.026 1.614 1.00 0.00 O ATOM 393 CB LEU A 554 4.081 -1.548 -0.445 1.00 0.00 C ATOM 394 CG LEU A 554 2.839 -1.479 0.444 1.00 0.00 C ATOM 395 CD1 LEU A 554 1.912 -0.366 -0.021 1.00 0.00 C ATOM 396 CD2 LEU A 554 2.111 -2.815 0.447 1.00 0.00 C ATOM 0 H LEU A 554 5.106 -0.699 -2.519 1.00 0.00 H new ATOM 0 HA LEU A 554 4.327 0.563 -0.119 1.00 0.00 H new ATOM 0 HB2 LEU A 554 3.768 -1.781 -1.463 1.00 0.00 H new ATOM 0 HB3 LEU A 554 4.706 -2.374 -0.107 1.00 0.00 H new ATOM 0 HG LEU A 554 3.156 -1.258 1.463 1.00 0.00 H new ATOM 0 HD11 LEU A 554 1.033 -0.331 0.623 1.00 0.00 H new ATOM 0 HD12 LEU A 554 2.436 0.588 0.029 1.00 0.00 H new ATOM 0 HD13 LEU A 554 1.602 -0.556 -1.048 1.00 0.00 H new ATOM 0 HD21 LEU A 554 1.230 -2.748 1.085 1.00 0.00 H new ATOM 0 HD22 LEU A 554 1.805 -3.065 -0.569 1.00 0.00 H new ATOM 0 HD23 LEU A 554 2.776 -3.591 0.827 1.00 0.00 H new ATOM 408 N ARG A 555 7.205 -1.011 -0.073 1.00 0.00 N ATOM 409 CA ARG A 555 8.419 -1.219 0.706 1.00 0.00 C ATOM 410 C ARG A 555 9.067 0.116 1.071 1.00 0.00 C ATOM 411 O ARG A 555 9.450 0.338 2.220 1.00 0.00 O ATOM 412 CB ARG A 555 9.402 -2.111 -0.068 1.00 0.00 C ATOM 413 CG ARG A 555 10.444 -1.349 -0.876 1.00 0.00 C ATOM 414 CD ARG A 555 11.369 -2.294 -1.625 1.00 0.00 C ATOM 415 NE ARG A 555 12.412 -2.840 -0.759 1.00 0.00 N ATOM 416 CZ ARG A 555 13.534 -3.397 -1.211 1.00 0.00 C ATOM 417 NH1 ARG A 555 13.762 -3.485 -2.515 1.00 0.00 N ATOM 418 NH2 ARG A 555 14.431 -3.868 -0.355 1.00 0.00 N ATOM 0 H ARG A 555 7.258 -1.349 -1.034 1.00 0.00 H new ATOM 0 HA ARG A 555 8.151 -1.725 1.634 1.00 0.00 H new ATOM 0 HB2 ARG A 555 9.915 -2.764 0.639 1.00 0.00 H new ATOM 0 HB3 ARG A 555 8.836 -2.754 -0.743 1.00 0.00 H new ATOM 0 HG2 ARG A 555 9.945 -0.689 -1.585 1.00 0.00 H new ATOM 0 HG3 ARG A 555 11.031 -0.716 -0.210 1.00 0.00 H new ATOM 0 HD2 ARG A 555 10.786 -3.111 -2.050 1.00 0.00 H new ATOM 0 HD3 ARG A 555 11.830 -1.765 -2.459 1.00 0.00 H new ATOM 0 HE ARG A 555 12.272 -2.792 0.250 1.00 0.00 H new ATOM 0 HH11 ARG A 555 13.076 -3.125 -3.178 1.00 0.00 H new ATOM 0 HH12 ARG A 555 14.624 -3.913 -2.854 1.00 0.00 H new ATOM 0 HH21 ARG A 555 14.261 -3.803 0.649 1.00 0.00 H new ATOM 0 HH22 ARG A 555 15.291 -4.295 -0.700 1.00 0.00 H new ATOM 432 N ALA A 556 9.187 1.000 0.085 1.00 0.00 N ATOM 433 CA ALA A 556 9.788 2.308 0.300 1.00 0.00 C ATOM 434 C ALA A 556 8.892 3.188 1.163 1.00 0.00 C ATOM 435 O ALA A 556 9.374 4.016 1.934 1.00 0.00 O ATOM 436 CB ALA A 556 10.070 2.985 -1.033 1.00 0.00 C ATOM 0 H ALA A 556 8.875 0.832 -0.871 1.00 0.00 H new ATOM 0 HA ALA A 556 10.730 2.165 0.829 1.00 0.00 H new ATOM 0 HB1 ALA A 556 10.519 3.962 -0.857 1.00 0.00 H new ATOM 0 HB2 ALA A 556 10.756 2.370 -1.616 1.00 0.00 H new ATOM 0 HB3 ALA A 556 9.137 3.108 -1.583 1.00 0.00 H new ATOM 442 N HIS A 557 7.584 3.003 1.028 1.00 0.00 N ATOM 443 CA HIS A 557 6.621 3.779 1.793 1.00 0.00 C ATOM 444 C HIS A 557 6.516 3.255 3.224 1.00 0.00 C ATOM 445 O HIS A 557 6.369 4.030 4.169 1.00 0.00 O ATOM 446 CB HIS A 557 5.249 3.740 1.114 1.00 0.00 C ATOM 447 CG HIS A 557 4.155 4.354 1.933 1.00 0.00 C ATOM 448 ND1 HIS A 557 4.296 5.524 2.646 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.885 3.932 2.152 1.00 0.00 C ATOM 450 CE1 HIS A 557 3.134 5.769 3.266 1.00 0.00 C ATOM 451 NE2 HIS A 557 2.244 4.832 2.998 1.00 0.00 N ATOM 0 H HIS A 557 7.168 2.321 0.394 1.00 0.00 H new ATOM 0 HA HIS A 557 6.967 4.812 1.830 1.00 0.00 H new ATOM 0 HB2 HIS A 557 5.311 4.260 0.158 1.00 0.00 H new ATOM 0 HB3 HIS A 557 4.990 2.704 0.896 1.00 0.00 H new ATOM 0 HD2 HIS A 557 2.442 3.039 1.736 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.950 6.622 3.902 1.00 0.00 H new ATOM 0 HE2 HIS A 557 1.285 4.779 3.340 1.00 0.00 H new ATOM 459 N LEU A 558 6.588 1.937 3.373 1.00 0.00 N ATOM 460 CA LEU A 558 6.497 1.310 4.687 1.00 0.00 C ATOM 461 C LEU A 558 7.601 1.812 5.612 1.00 0.00 C ATOM 462 O LEU A 558 7.370 2.052 6.797 1.00 0.00 O ATOM 463 CB LEU A 558 6.576 -0.213 4.555 1.00 0.00 C ATOM 464 CG LEU A 558 5.227 -0.934 4.539 1.00 0.00 C ATOM 465 CD1 LEU A 558 5.417 -2.416 4.258 1.00 0.00 C ATOM 466 CD2 LEU A 558 4.499 -0.729 5.860 1.00 0.00 C ATOM 0 H LEU A 558 6.709 1.282 2.601 1.00 0.00 H new ATOM 0 HA LEU A 558 5.536 1.581 5.124 1.00 0.00 H new ATOM 0 HB2 LEU A 558 7.111 -0.455 3.637 1.00 0.00 H new ATOM 0 HB3 LEU A 558 7.169 -0.603 5.382 1.00 0.00 H new ATOM 0 HG LEU A 558 4.618 -0.509 3.741 1.00 0.00 H new ATOM 0 HD11 LEU A 558 4.447 -2.912 4.251 1.00 0.00 H new ATOM 0 HD12 LEU A 558 5.897 -2.544 3.288 1.00 0.00 H new ATOM 0 HD13 LEU A 558 6.044 -2.856 5.034 1.00 0.00 H new ATOM 0 HD21 LEU A 558 3.541 -1.248 5.832 1.00 0.00 H new ATOM 0 HD22 LEU A 558 5.104 -1.127 6.674 1.00 0.00 H new ATOM 0 HD23 LEU A 558 4.330 0.336 6.021 1.00 0.00 H new ATOM 478 N ARG A 559 8.803 1.968 5.064 1.00 0.00 N ATOM 479 CA ARG A 559 9.941 2.441 5.844 1.00 0.00 C ATOM 480 C ARG A 559 9.657 3.818 6.440 1.00 0.00 C ATOM 481 O ARG A 559 10.169 4.161 7.506 1.00 0.00 O ATOM 482 CB ARG A 559 11.202 2.487 4.976 1.00 0.00 C ATOM 483 CG ARG A 559 11.181 3.579 3.916 1.00 0.00 C ATOM 484 CD ARG A 559 12.322 4.567 4.108 1.00 0.00 C ATOM 485 NE ARG A 559 12.158 5.759 3.279 1.00 0.00 N ATOM 486 CZ ARG A 559 12.797 6.907 3.497 1.00 0.00 C ATOM 487 NH1 ARG A 559 13.642 7.021 4.514 1.00 0.00 N ATOM 488 NH2 ARG A 559 12.590 7.942 2.695 1.00 0.00 N ATOM 0 H ARG A 559 9.013 1.774 4.085 1.00 0.00 H new ATOM 0 HA ARG A 559 10.106 1.741 6.663 1.00 0.00 H new ATOM 0 HB2 ARG A 559 12.069 2.636 5.620 1.00 0.00 H new ATOM 0 HB3 ARG A 559 11.330 1.521 4.487 1.00 0.00 H new ATOM 0 HG2 ARG A 559 11.252 3.128 2.926 1.00 0.00 H new ATOM 0 HG3 ARG A 559 10.229 4.109 3.957 1.00 0.00 H new ATOM 0 HD2 ARG A 559 12.376 4.859 5.157 1.00 0.00 H new ATOM 0 HD3 ARG A 559 13.267 4.082 3.863 1.00 0.00 H new ATOM 0 HE ARG A 559 11.517 5.709 2.487 1.00 0.00 H new ATOM 0 HH11 ARG A 559 13.805 6.227 5.133 1.00 0.00 H new ATOM 0 HH12 ARG A 559 14.129 7.903 4.676 1.00 0.00 H new ATOM 0 HH21 ARG A 559 11.942 7.859 1.912 1.00 0.00 H new ATOM 0 HH22 ARG A 559 13.079 8.822 2.861 1.00 0.00 H new ATOM 502 N TRP A 560 8.837 4.601 5.746 1.00 0.00 N ATOM 503 CA TRP A 560 8.484 5.938 6.208 1.00 0.00 C ATOM 504 C TRP A 560 7.635 5.868 7.473 1.00 0.00 C ATOM 505 O TRP A 560 7.882 6.590 8.439 1.00 0.00 O ATOM 506 CB TRP A 560 7.729 6.695 5.112 1.00 0.00 C ATOM 507 CG TRP A 560 8.288 8.058 4.839 1.00 0.00 C ATOM 508 CD1 TRP A 560 9.428 8.352 4.149 1.00 0.00 C ATOM 509 CD2 TRP A 560 7.732 9.311 5.251 1.00 0.00 C ATOM 510 NE1 TRP A 560 9.616 9.713 4.106 1.00 0.00 N ATOM 511 CE2 TRP A 560 8.588 10.323 4.776 1.00 0.00 C ATOM 512 CE3 TRP A 560 6.593 9.677 5.974 1.00 0.00 C ATOM 513 CZ2 TRP A 560 8.340 11.675 5.001 1.00 0.00 C ATOM 514 CZ3 TRP A 560 6.348 11.019 6.198 1.00 0.00 C ATOM 515 CH2 TRP A 560 7.218 12.004 5.712 1.00 0.00 C ATOM 0 H TRP A 560 8.405 4.332 4.862 1.00 0.00 H new ATOM 0 HA TRP A 560 9.405 6.472 6.440 1.00 0.00 H new ATOM 0 HB2 TRP A 560 7.753 6.109 4.193 1.00 0.00 H new ATOM 0 HB3 TRP A 560 6.682 6.791 5.401 1.00 0.00 H new ATOM 0 HD1 TRP A 560 10.086 7.622 3.702 1.00 0.00 H new ATOM 0 HE1 TRP A 560 10.393 10.191 3.650 1.00 0.00 H new ATOM 0 HE3 TRP A 560 5.916 8.925 6.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 9.009 12.436 4.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 5.472 11.313 6.757 1.00 0.00 H new ATOM 0 HH2 TRP A 560 6.999 13.044 5.902 1.00 0.00 H new ATOM 526 N HIS A 561 6.633 4.995 7.459 1.00 0.00 N ATOM 527 CA HIS A 561 5.746 4.829 8.604 1.00 0.00 C ATOM 528 C HIS A 561 6.529 4.402 9.842 1.00 0.00 C ATOM 529 O HIS A 561 6.332 4.943 10.930 1.00 0.00 O ATOM 530 CB HIS A 561 4.663 3.796 8.290 1.00 0.00 C ATOM 531 CG HIS A 561 3.501 4.358 7.531 1.00 0.00 C ATOM 532 ND1 HIS A 561 2.514 5.131 8.099 1.00 0.00 N ATOM 533 CD2 HIS A 561 3.179 4.246 6.216 1.00 0.00 C ATOM 534 CE1 HIS A 561 1.641 5.457 7.136 1.00 0.00 C ATOM 535 NE2 HIS A 561 1.999 4.945 5.974 1.00 0.00 N ATOM 0 H HIS A 561 6.415 4.391 6.666 1.00 0.00 H new ATOM 0 HA HIS A 561 5.274 5.790 8.809 1.00 0.00 H new ATOM 0 HB2 HIS A 561 5.104 2.983 7.713 1.00 0.00 H new ATOM 0 HB3 HIS A 561 4.302 3.365 9.224 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.747 3.702 5.476 1.00 0.00 H new ATOM 0 HE1 HIS A 561 0.759 6.061 7.291 1.00 0.00 H new ATOM 0 HE2 HIS A 561 1.512 5.041 5.083 1.00 0.00 H new ATOM 543 N THR A 562 7.416 3.428 9.668 1.00 0.00 N ATOM 544 CA THR A 562 8.228 2.928 10.771 1.00 0.00 C ATOM 545 C THR A 562 9.140 4.023 11.315 1.00 0.00 C ATOM 546 O THR A 562 10.031 4.506 10.617 1.00 0.00 O ATOM 547 CB THR A 562 9.065 1.732 10.314 1.00 0.00 C ATOM 548 OG1 THR A 562 10.034 2.132 9.361 1.00 0.00 O ATOM 549 CG2 THR A 562 8.240 0.626 9.692 1.00 0.00 C ATOM 0 H THR A 562 7.591 2.969 8.774 1.00 0.00 H new ATOM 0 HA THR A 562 7.557 2.610 11.568 1.00 0.00 H new ATOM 0 HB THR A 562 9.536 1.348 11.219 1.00 0.00 H new ATOM 0 HG1 THR A 562 10.122 3.108 9.374 1.00 0.00 H new ATOM 0 HG21 THR A 562 8.895 -0.191 9.390 1.00 0.00 H new ATOM 0 HG22 THR A 562 7.515 0.260 10.419 1.00 0.00 H new ATOM 0 HG23 THR A 562 7.715 1.011 8.818 1.00 0.00 H new