USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 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 135:sc= 1.22 USER MOD Set 1.2: A 544 CYS SG : rot -42:sc= -0.31 USER MOD Set 1.3: A 557 HIS : no HE2:sc= -0.476 K(o=-0.44,f=-15!) USER MOD Set 1.4: A 561 HIS : no HD1:sc= -0.873 K(o=-0.44,f=-5!) USER MOD Single : A 536 GLN : amide:sc= -2.19! C(o=-2.2!,f=-7.6!) USER MOD Single : A 537 HIS : no HE2:sc= -0.254 K(o=-0.25,f=-1.3) USER MOD Single : A 540 HIS : no HD1:sc= -0.233 K(o=-0.23,f=-1.1) USER MOD Single : A 542 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 546 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.257) USER MOD Single : A 548 TYR OH : rot 130:sc= 0 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 X(o=0,f=0) USER MOD Single : A 562 THR OG1 : rot 41:sc= 0.0532 USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 536 -6.061 -0.307 -7.687 1.00 0.00 N ATOM 120 CA GLN A 536 -5.133 0.512 -6.914 1.00 0.00 C ATOM 121 C GLN A 536 -4.835 -0.133 -5.563 1.00 0.00 C ATOM 122 O GLN A 536 -5.548 -1.036 -5.125 1.00 0.00 O ATOM 123 CB GLN A 536 -5.706 1.917 -6.711 1.00 0.00 C ATOM 124 CG GLN A 536 -5.118 2.954 -7.653 1.00 0.00 C ATOM 125 CD GLN A 536 -6.165 3.904 -8.201 1.00 0.00 C ATOM 126 OE1 GLN A 536 -6.173 5.092 -7.877 1.00 0.00 O ATOM 127 NE2 GLN A 536 -7.056 3.384 -9.038 1.00 0.00 N ATOM 0 HA GLN A 536 -4.200 0.588 -7.473 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -6.787 1.883 -6.849 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -5.526 2.229 -5.682 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -4.354 3.526 -7.127 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -4.623 2.448 -8.482 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -7.012 2.394 -9.279 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -7.784 3.975 -9.440 1.00 0.00 H new ATOM 136 N HIS A 537 -3.777 0.336 -4.910 1.00 0.00 N ATOM 137 CA HIS A 537 -3.384 -0.195 -3.610 1.00 0.00 C ATOM 138 C HIS A 537 -3.598 0.839 -2.509 1.00 0.00 C ATOM 139 O HIS A 537 -2.931 1.873 -2.477 1.00 0.00 O ATOM 140 CB HIS A 537 -1.918 -0.632 -3.636 1.00 0.00 C ATOM 141 CG HIS A 537 -1.585 -1.543 -4.777 1.00 0.00 C ATOM 142 ND1 HIS A 537 -2.517 -2.300 -5.452 1.00 0.00 N ATOM 143 CD2 HIS A 537 -0.390 -1.810 -5.363 1.00 0.00 C ATOM 144 CE1 HIS A 537 -1.875 -2.989 -6.404 1.00 0.00 C ATOM 145 NE2 HIS A 537 -0.582 -2.727 -6.393 1.00 0.00 N ATOM 0 H HIS A 537 -3.176 1.083 -5.260 1.00 0.00 H new ATOM 0 HA HIS A 537 -4.011 -1.060 -3.396 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -1.284 0.253 -3.692 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -1.681 -1.135 -2.699 1.00 0.00 H new ATOM 0 HD1 HIS A 537 -3.518 -2.330 -5.261 1.00 0.00 H new ATOM 0 HD2 HIS A 537 0.558 -1.380 -5.076 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -2.354 -3.671 -7.092 1.00 0.00 H new ATOM 153 N ILE A 538 -4.533 0.552 -1.609 1.00 0.00 N ATOM 154 CA ILE A 538 -4.835 1.457 -0.505 1.00 0.00 C ATOM 155 C ILE A 538 -4.212 0.961 0.796 1.00 0.00 C ATOM 156 O ILE A 538 -4.195 -0.239 1.069 1.00 0.00 O ATOM 157 CB ILE A 538 -6.354 1.614 -0.306 1.00 0.00 C ATOM 158 CG1 ILE A 538 -7.040 1.904 -1.643 1.00 0.00 C ATOM 159 CG2 ILE A 538 -6.645 2.721 0.697 1.00 0.00 C ATOM 160 CD1 ILE A 538 -7.681 0.685 -2.270 1.00 0.00 C ATOM 0 H ILE A 538 -5.094 -0.299 -1.622 1.00 0.00 H new ATOM 0 HA ILE A 538 -4.409 2.426 -0.764 1.00 0.00 H new ATOM 0 HB ILE A 538 -6.752 0.679 0.088 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -7.802 2.669 -1.493 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -6.307 2.316 -2.336 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -7.723 2.820 0.827 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -6.185 2.475 1.654 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -6.236 3.662 0.329 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -8.148 0.965 -3.214 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -6.920 -0.073 -2.452 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -8.438 0.284 -1.596 1.00 0.00 H new ATOM 172 N CYS A 539 -3.701 1.892 1.595 1.00 0.00 N ATOM 173 CA CYS A 539 -3.076 1.547 2.867 1.00 0.00 C ATOM 174 C CYS A 539 -4.093 0.935 3.825 1.00 0.00 C ATOM 175 O CYS A 539 -4.798 1.650 4.537 1.00 0.00 O ATOM 176 CB CYS A 539 -2.441 2.786 3.502 1.00 0.00 C ATOM 177 SG CYS A 539 -0.726 2.548 4.024 1.00 0.00 S ATOM 0 H CYS A 539 -3.707 2.890 1.385 1.00 0.00 H new ATOM 0 HA CYS A 539 -2.298 0.809 2.671 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.482 3.609 2.788 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -3.035 3.084 4.366 1.00 0.00 H new ATOM 0 HG CYS A 539 -0.012 3.567 3.647 1.00 0.00 H new ATOM 182 N HIS A 540 -4.161 -0.392 3.840 1.00 0.00 N ATOM 183 CA HIS A 540 -5.090 -1.099 4.714 1.00 0.00 C ATOM 184 C HIS A 540 -4.821 -0.762 6.178 1.00 0.00 C ATOM 185 O HIS A 540 -5.723 -0.818 7.014 1.00 0.00 O ATOM 186 CB HIS A 540 -4.976 -2.609 4.498 1.00 0.00 C ATOM 187 CG HIS A 540 -3.605 -3.149 4.762 1.00 0.00 C ATOM 188 ND1 HIS A 540 -2.568 -3.089 3.857 1.00 0.00 N ATOM 189 CD2 HIS A 540 -3.106 -3.768 5.862 1.00 0.00 C ATOM 190 CE1 HIS A 540 -1.496 -3.661 4.422 1.00 0.00 C ATOM 191 NE2 HIS A 540 -1.770 -4.090 5.639 1.00 0.00 N ATOM 0 H HIS A 540 -3.584 -0.999 3.257 1.00 0.00 H new ATOM 0 HA HIS A 540 -6.101 -0.778 4.465 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -5.689 -3.116 5.149 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -5.259 -2.843 3.472 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -3.658 -3.977 6.767 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -0.533 -3.758 3.943 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -1.134 -4.560 6.283 1.00 0.00 H new ATOM 199 N ILE A 541 -3.574 -0.413 6.480 1.00 0.00 N ATOM 200 CA ILE A 541 -3.184 -0.066 7.841 1.00 0.00 C ATOM 201 C ILE A 541 -3.844 1.234 8.289 1.00 0.00 C ATOM 202 O ILE A 541 -4.029 2.155 7.493 1.00 0.00 O ATOM 203 CB ILE A 541 -1.655 0.079 7.965 1.00 0.00 C ATOM 204 CG1 ILE A 541 -0.953 -1.159 7.401 1.00 0.00 C ATOM 205 CG2 ILE A 541 -1.258 0.307 9.416 1.00 0.00 C ATOM 206 CD1 ILE A 541 -0.294 -0.921 6.060 1.00 0.00 C ATOM 0 H ILE A 541 -2.816 -0.363 5.799 1.00 0.00 H new ATOM 0 HA ILE A 541 -3.520 -0.880 8.484 1.00 0.00 H new ATOM 0 HB ILE A 541 -1.341 0.946 7.384 1.00 0.00 H new ATOM 0 HG12 ILE A 541 -0.199 -1.495 8.113 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -1.680 -1.965 7.302 1.00 0.00 H new ATOM 0 HG21 ILE A 541 -0.175 0.407 9.485 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -1.731 1.218 9.784 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -1.583 -0.540 10.020 1.00 0.00 H new ATOM 0 HD11 ILE A 541 0.184 -1.840 5.721 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -1.047 -0.614 5.334 1.00 0.00 H new ATOM 0 HD13 ILE A 541 0.457 -0.137 6.158 1.00 0.00 H new ATOM 218 N GLN A 542 -4.195 1.302 9.569 1.00 0.00 N ATOM 219 CA GLN A 542 -4.831 2.486 10.125 1.00 0.00 C ATOM 220 C GLN A 542 -3.819 3.617 10.295 1.00 0.00 C ATOM 221 O GLN A 542 -3.527 4.045 11.412 1.00 0.00 O ATOM 222 CB GLN A 542 -5.489 2.153 11.468 1.00 0.00 C ATOM 223 CG GLN A 542 -7.008 2.169 11.420 1.00 0.00 C ATOM 224 CD GLN A 542 -7.586 0.895 10.834 1.00 0.00 C ATOM 225 OE1 GLN A 542 -7.267 -0.207 11.280 1.00 0.00 O ATOM 226 NE2 GLN A 542 -8.441 1.041 9.829 1.00 0.00 N ATOM 0 H GLN A 542 -4.048 0.548 10.240 1.00 0.00 H new ATOM 0 HA GLN A 542 -5.601 2.820 9.430 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -5.154 1.168 11.793 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -5.150 2.868 12.217 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -7.398 2.311 12.428 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -7.340 3.021 10.827 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -8.677 1.974 9.491 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -8.862 0.220 9.394 1.00 0.00 H new ATOM 235 N GLY A 543 -3.285 4.097 9.177 1.00 0.00 N ATOM 236 CA GLY A 543 -2.311 5.172 9.221 1.00 0.00 C ATOM 237 C GLY A 543 -2.679 6.325 8.309 1.00 0.00 C ATOM 238 O GLY A 543 -3.157 7.361 8.770 1.00 0.00 O ATOM 0 H GLY A 543 -3.509 3.761 8.241 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -2.222 5.536 10.245 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -1.333 4.784 8.935 1.00 0.00 H new ATOM 242 N CYS A 544 -2.455 6.145 7.011 1.00 0.00 N ATOM 243 CA CYS A 544 -2.766 7.179 6.032 1.00 0.00 C ATOM 244 C CYS A 544 -3.908 6.738 5.119 1.00 0.00 C ATOM 245 O CYS A 544 -4.592 5.752 5.397 1.00 0.00 O ATOM 246 CB CYS A 544 -1.523 7.515 5.201 1.00 0.00 C ATOM 247 SG CYS A 544 -1.025 6.216 4.044 1.00 0.00 S ATOM 0 H CYS A 544 -2.059 5.293 6.614 1.00 0.00 H new ATOM 0 HA CYS A 544 -3.083 8.073 6.569 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -1.712 8.431 4.641 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -0.693 7.720 5.877 1.00 0.00 H new ATOM 0 HG CYS A 544 -1.128 5.057 4.623 1.00 0.00 H new ATOM 252 N GLY A 545 -4.106 7.472 4.029 1.00 0.00 N ATOM 253 CA GLY A 545 -5.163 7.139 3.094 1.00 0.00 C ATOM 254 C GLY A 545 -4.862 7.625 1.690 1.00 0.00 C ATOM 255 O GLY A 545 -5.723 8.205 1.029 1.00 0.00 O ATOM 0 H GLY A 545 -3.553 8.291 3.777 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.305 6.058 3.080 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -6.100 7.579 3.436 1.00 0.00 H new ATOM 259 N LYS A 546 -3.635 7.389 1.237 1.00 0.00 N ATOM 260 CA LYS A 546 -3.221 7.809 -0.096 1.00 0.00 C ATOM 261 C LYS A 546 -3.631 6.778 -1.144 1.00 0.00 C ATOM 262 O LYS A 546 -4.348 5.823 -0.842 1.00 0.00 O ATOM 263 CB LYS A 546 -1.707 8.027 -0.139 1.00 0.00 C ATOM 264 CG LYS A 546 -0.901 6.753 0.056 1.00 0.00 C ATOM 265 CD LYS A 546 0.469 7.047 0.648 1.00 0.00 C ATOM 266 CE LYS A 546 1.499 7.316 -0.437 1.00 0.00 C ATOM 267 NZ LYS A 546 1.435 8.721 -0.926 1.00 0.00 N ATOM 0 H LYS A 546 -2.911 6.910 1.773 1.00 0.00 H new ATOM 0 HA LYS A 546 -3.721 8.750 -0.325 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -1.440 8.472 -1.097 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -1.430 8.744 0.634 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.445 6.074 0.713 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -0.784 6.245 -0.901 1.00 0.00 H new ATOM 0 HD2 LYS A 546 0.403 7.910 1.310 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.792 6.203 1.257 1.00 0.00 H new ATOM 0 HE2 LYS A 546 2.497 7.112 -0.049 1.00 0.00 H new ATOM 0 HE3 LYS A 546 1.335 6.633 -1.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 2.324 8.962 -1.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 0.642 8.821 -1.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 1.294 9.363 -0.120 1.00 0.00 H new ATOM 281 N VAL A 547 -3.172 6.977 -2.375 1.00 0.00 N ATOM 282 CA VAL A 547 -3.492 6.066 -3.466 1.00 0.00 C ATOM 283 C VAL A 547 -2.265 5.790 -4.329 1.00 0.00 C ATOM 284 O VAL A 547 -1.513 6.705 -4.666 1.00 0.00 O ATOM 285 CB VAL A 547 -4.615 6.628 -4.357 1.00 0.00 C ATOM 286 CG1 VAL A 547 -5.071 5.585 -5.366 1.00 0.00 C ATOM 287 CG2 VAL A 547 -5.783 7.105 -3.507 1.00 0.00 C ATOM 0 H VAL A 547 -2.577 7.762 -2.641 1.00 0.00 H new ATOM 0 HA VAL A 547 -3.831 5.135 -3.011 1.00 0.00 H new ATOM 0 HB VAL A 547 -4.223 7.483 -4.907 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -5.865 6.001 -5.986 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -4.230 5.298 -5.997 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -5.445 4.708 -4.838 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -6.567 7.499 -4.154 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -6.176 6.270 -2.928 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -5.444 7.889 -2.830 1.00 0.00 H new ATOM 297 N TYR A 548 -2.070 4.525 -4.684 1.00 0.00 N ATOM 298 CA TYR A 548 -0.935 4.129 -5.509 1.00 0.00 C ATOM 299 C TYR A 548 -1.197 2.789 -6.189 1.00 0.00 C ATOM 300 O TYR A 548 -1.473 1.789 -5.527 1.00 0.00 O ATOM 301 CB TYR A 548 0.334 4.043 -4.658 1.00 0.00 C ATOM 302 CG TYR A 548 0.148 3.280 -3.366 1.00 0.00 C ATOM 303 CD1 TYR A 548 -0.559 3.833 -2.306 1.00 0.00 C ATOM 304 CD2 TYR A 548 0.680 2.006 -3.207 1.00 0.00 C ATOM 305 CE1 TYR A 548 -0.731 3.139 -1.123 1.00 0.00 C ATOM 306 CE2 TYR A 548 0.512 1.306 -2.027 1.00 0.00 C ATOM 307 CZ TYR A 548 -0.194 1.877 -0.989 1.00 0.00 C ATOM 308 OH TYR A 548 -0.363 1.182 0.187 1.00 0.00 O ATOM 0 H TYR A 548 -2.683 3.756 -4.413 1.00 0.00 H new ATOM 0 HA TYR A 548 -0.797 4.886 -6.281 1.00 0.00 H new ATOM 0 HB2 TYR A 548 1.121 3.565 -5.242 1.00 0.00 H new ATOM 0 HB3 TYR A 548 0.676 5.052 -4.428 1.00 0.00 H new ATOM 0 HD1 TYR A 548 -0.981 4.822 -2.408 1.00 0.00 H new ATOM 0 HD2 TYR A 548 1.233 1.556 -4.018 1.00 0.00 H new ATOM 0 HE1 TYR A 548 -1.283 3.583 -0.308 1.00 0.00 H new ATOM 0 HE2 TYR A 548 0.932 0.317 -1.918 1.00 0.00 H new ATOM 0 HH TYR A 548 -0.694 0.281 -0.010 1.00 0.00 H new ATOM 318 N GLY A 549 -1.109 2.778 -7.515 1.00 0.00 N ATOM 319 CA GLY A 549 -1.339 1.556 -8.264 1.00 0.00 C ATOM 320 C GLY A 549 -0.051 0.830 -8.598 1.00 0.00 C ATOM 321 O GLY A 549 0.120 0.338 -9.713 1.00 0.00 O ATOM 0 H GLY A 549 -0.883 3.593 -8.084 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -1.985 0.895 -7.686 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -1.869 1.793 -9.187 1.00 0.00 H new ATOM 325 N LYS A 550 0.857 0.764 -7.630 1.00 0.00 N ATOM 326 CA LYS A 550 2.137 0.094 -7.826 1.00 0.00 C ATOM 327 C LYS A 550 2.641 -0.511 -6.520 1.00 0.00 C ATOM 328 O LYS A 550 2.753 0.180 -5.507 1.00 0.00 O ATOM 329 CB LYS A 550 3.171 1.078 -8.378 1.00 0.00 C ATOM 330 CG LYS A 550 4.377 0.403 -9.010 1.00 0.00 C ATOM 331 CD LYS A 550 4.125 0.069 -10.471 1.00 0.00 C ATOM 332 CE LYS A 550 4.711 1.125 -11.394 1.00 0.00 C ATOM 333 NZ LYS A 550 5.266 0.529 -12.640 1.00 0.00 N ATOM 0 H LYS A 550 0.730 1.167 -6.701 1.00 0.00 H new ATOM 0 HA LYS A 550 1.991 -0.712 -8.545 1.00 0.00 H new ATOM 0 HB2 LYS A 550 2.692 1.717 -9.120 1.00 0.00 H new ATOM 0 HB3 LYS A 550 3.510 1.727 -7.570 1.00 0.00 H new ATOM 0 HG2 LYS A 550 5.245 1.057 -8.930 1.00 0.00 H new ATOM 0 HG3 LYS A 550 4.613 -0.509 -8.462 1.00 0.00 H new ATOM 0 HD2 LYS A 550 4.562 -0.902 -10.704 1.00 0.00 H new ATOM 0 HD3 LYS A 550 3.052 -0.014 -10.646 1.00 0.00 H new ATOM 0 HE2 LYS A 550 3.939 1.850 -11.651 1.00 0.00 H new ATOM 0 HE3 LYS A 550 5.497 1.669 -10.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 5.656 1.283 -13.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 6.020 -0.144 -12.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 4.510 0.032 -13.153 1.00 0.00 H new ATOM 347 N THR A 551 2.944 -1.804 -6.550 1.00 0.00 N ATOM 348 CA THR A 551 3.437 -2.501 -5.367 1.00 0.00 C ATOM 349 C THR A 551 4.781 -1.934 -4.924 1.00 0.00 C ATOM 350 O THR A 551 5.036 -1.779 -3.730 1.00 0.00 O ATOM 351 CB THR A 551 3.568 -3.998 -5.648 1.00 0.00 C ATOM 352 OG1 THR A 551 4.476 -4.231 -6.710 1.00 0.00 O ATOM 353 CG2 THR A 551 2.256 -4.657 -6.013 1.00 0.00 C ATOM 0 H THR A 551 2.857 -2.391 -7.380 1.00 0.00 H new ATOM 0 HA THR A 551 2.717 -2.353 -4.562 1.00 0.00 H new ATOM 0 HB THR A 551 3.928 -4.435 -4.717 1.00 0.00 H new ATOM 0 HG1 THR A 551 4.548 -5.195 -6.874 1.00 0.00 H new ATOM 0 HG21 THR A 551 2.421 -5.718 -6.199 1.00 0.00 H new ATOM 0 HG22 THR A 551 1.549 -4.539 -5.192 1.00 0.00 H new ATOM 0 HG23 THR A 551 1.851 -4.190 -6.911 1.00 0.00 H new ATOM 361 N SER A 552 5.637 -1.621 -5.894 1.00 0.00 N ATOM 362 CA SER A 552 6.954 -1.066 -5.599 1.00 0.00 C ATOM 363 C SER A 552 6.827 0.195 -4.750 1.00 0.00 C ATOM 364 O SER A 552 7.691 0.492 -3.927 1.00 0.00 O ATOM 365 CB SER A 552 7.704 -0.754 -6.896 1.00 0.00 C ATOM 366 OG SER A 552 9.058 -1.164 -6.813 1.00 0.00 O ATOM 0 H SER A 552 5.442 -1.742 -6.888 1.00 0.00 H new ATOM 0 HA SER A 552 7.520 -1.808 -5.036 1.00 0.00 H new ATOM 0 HB2 SER A 552 7.218 -1.259 -7.731 1.00 0.00 H new ATOM 0 HB3 SER A 552 7.656 0.316 -7.099 1.00 0.00 H new ATOM 0 HG SER A 552 9.515 -0.955 -7.654 1.00 0.00 H new ATOM 372 N HIS A 553 5.737 0.927 -4.949 1.00 0.00 N ATOM 373 CA HIS A 553 5.492 2.146 -4.191 1.00 0.00 C ATOM 374 C HIS A 553 5.029 1.805 -2.778 1.00 0.00 C ATOM 375 O HIS A 553 5.226 2.582 -1.844 1.00 0.00 O ATOM 376 CB HIS A 553 4.446 3.013 -4.896 1.00 0.00 C ATOM 377 CG HIS A 553 5.026 4.213 -5.577 1.00 0.00 C ATOM 378 ND1 HIS A 553 5.503 4.208 -6.869 1.00 0.00 N ATOM 379 CD2 HIS A 553 5.200 5.480 -5.120 1.00 0.00 C ATOM 380 CE1 HIS A 553 5.943 5.442 -7.150 1.00 0.00 C ATOM 381 NE2 HIS A 553 5.781 6.252 -6.122 1.00 0.00 N ATOM 0 H HIS A 553 5.011 0.697 -5.628 1.00 0.00 H new ATOM 0 HA HIS A 553 6.424 2.708 -4.129 1.00 0.00 H new ATOM 0 HB2 HIS A 553 3.919 2.406 -5.633 1.00 0.00 H new ATOM 0 HB3 HIS A 553 3.706 3.342 -4.166 1.00 0.00 H new ATOM 0 HD2 HIS A 553 4.930 5.833 -4.135 1.00 0.00 H new ATOM 0 HE1 HIS A 553 6.374 5.735 -8.096 1.00 0.00 H new ATOM 0 HE2 HIS A 553 6.030 7.240 -6.072 1.00 0.00 H new ATOM 389 N LEU A 554 4.417 0.633 -2.630 1.00 0.00 N ATOM 390 CA LEU A 554 3.932 0.184 -1.333 1.00 0.00 C ATOM 391 C LEU A 554 5.098 -0.167 -0.415 1.00 0.00 C ATOM 392 O LEU A 554 5.067 0.120 0.781 1.00 0.00 O ATOM 393 CB LEU A 554 3.013 -1.029 -1.497 1.00 0.00 C ATOM 394 CG LEU A 554 2.041 -1.265 -0.341 1.00 0.00 C ATOM 395 CD1 LEU A 554 0.791 -1.979 -0.831 1.00 0.00 C ATOM 396 CD2 LEU A 554 2.713 -2.063 0.766 1.00 0.00 C ATOM 0 H LEU A 554 4.246 -0.021 -3.394 1.00 0.00 H new ATOM 0 HA LEU A 554 3.365 0.998 -0.881 1.00 0.00 H new ATOM 0 HB2 LEU A 554 2.439 -0.909 -2.416 1.00 0.00 H new ATOM 0 HB3 LEU A 554 3.630 -1.919 -1.620 1.00 0.00 H new ATOM 0 HG LEU A 554 1.746 -0.297 0.063 1.00 0.00 H new ATOM 0 HD11 LEU A 554 0.111 -2.138 0.006 1.00 0.00 H new ATOM 0 HD12 LEU A 554 0.298 -1.370 -1.589 1.00 0.00 H new ATOM 0 HD13 LEU A 554 1.067 -2.941 -1.262 1.00 0.00 H new ATOM 0 HD21 LEU A 554 2.006 -2.222 1.581 1.00 0.00 H new ATOM 0 HD22 LEU A 554 3.037 -3.027 0.374 1.00 0.00 H new ATOM 0 HD23 LEU A 554 3.578 -1.513 1.138 1.00 0.00 H new ATOM 408 N ARG A 555 6.126 -0.790 -0.985 1.00 0.00 N ATOM 409 CA ARG A 555 7.300 -1.177 -0.215 1.00 0.00 C ATOM 410 C ARG A 555 8.043 0.056 0.293 1.00 0.00 C ATOM 411 O ARG A 555 8.551 0.070 1.414 1.00 0.00 O ATOM 412 CB ARG A 555 8.225 -2.070 -1.059 1.00 0.00 C ATOM 413 CG ARG A 555 9.181 -1.320 -1.981 1.00 0.00 C ATOM 414 CD ARG A 555 10.441 -2.127 -2.250 1.00 0.00 C ATOM 415 NE ARG A 555 11.646 -1.306 -2.162 1.00 0.00 N ATOM 416 CZ ARG A 555 12.062 -0.718 -1.043 1.00 0.00 C ATOM 417 NH1 ARG A 555 11.379 -0.863 0.086 1.00 0.00 N ATOM 418 NH2 ARG A 555 13.167 0.016 -1.051 1.00 0.00 N ATOM 0 H ARG A 555 6.168 -1.036 -1.974 1.00 0.00 H new ATOM 0 HA ARG A 555 6.972 -1.751 0.652 1.00 0.00 H new ATOM 0 HB2 ARG A 555 8.810 -2.698 -0.387 1.00 0.00 H new ATOM 0 HB3 ARG A 555 7.609 -2.736 -1.663 1.00 0.00 H new ATOM 0 HG2 ARG A 555 8.681 -1.099 -2.924 1.00 0.00 H new ATOM 0 HG3 ARG A 555 9.449 -0.364 -1.530 1.00 0.00 H new ATOM 0 HD2 ARG A 555 10.507 -2.946 -1.533 1.00 0.00 H new ATOM 0 HD3 ARG A 555 10.379 -2.575 -3.242 1.00 0.00 H new ATOM 0 HE ARG A 555 12.201 -1.176 -3.008 1.00 0.00 H new ATOM 0 HH11 ARG A 555 10.530 -1.428 0.099 1.00 0.00 H new ATOM 0 HH12 ARG A 555 11.703 -0.410 0.940 1.00 0.00 H new ATOM 0 HH21 ARG A 555 13.698 0.130 -1.915 1.00 0.00 H new ATOM 0 HH22 ARG A 555 13.486 0.467 -0.193 1.00 0.00 H new ATOM 432 N ALA A 556 8.099 1.089 -0.542 1.00 0.00 N ATOM 433 CA ALA A 556 8.775 2.326 -0.181 1.00 0.00 C ATOM 434 C ALA A 556 7.984 3.091 0.873 1.00 0.00 C ATOM 435 O ALA A 556 8.558 3.750 1.739 1.00 0.00 O ATOM 436 CB ALA A 556 8.989 3.190 -1.415 1.00 0.00 C ATOM 0 H ALA A 556 7.683 1.092 -1.473 1.00 0.00 H new ATOM 0 HA ALA A 556 9.747 2.073 0.243 1.00 0.00 H new ATOM 0 HB1 ALA A 556 9.496 4.112 -1.130 1.00 0.00 H new ATOM 0 HB2 ALA A 556 9.600 2.648 -2.137 1.00 0.00 H new ATOM 0 HB3 ALA A 556 8.025 3.429 -1.863 1.00 0.00 H new ATOM 442 N HIS A 557 6.662 2.999 0.792 1.00 0.00 N ATOM 443 CA HIS A 557 5.788 3.678 1.735 1.00 0.00 C ATOM 444 C HIS A 557 5.743 2.931 3.066 1.00 0.00 C ATOM 445 O HIS A 557 5.605 3.540 4.127 1.00 0.00 O ATOM 446 CB HIS A 557 4.378 3.805 1.149 1.00 0.00 C ATOM 447 CG HIS A 557 3.346 4.238 2.145 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.513 5.292 3.016 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.115 3.728 2.406 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.406 5.386 3.764 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.527 4.460 3.433 1.00 0.00 N ATOM 0 H HIS A 557 6.172 2.458 0.079 1.00 0.00 H new ATOM 0 HA HIS A 557 6.186 4.676 1.917 1.00 0.00 H new ATOM 0 HB2 HIS A 557 4.399 4.521 0.327 1.00 0.00 H new ATOM 0 HB3 HIS A 557 4.082 2.844 0.727 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.334 5.894 3.080 1.00 0.00 H new ATOM 0 HD2 HIS A 557 1.664 2.888 1.898 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.253 6.124 4.538 1.00 0.00 H new ATOM 459 N LEU A 558 5.854 1.609 3.000 1.00 0.00 N ATOM 460 CA LEU A 558 5.820 0.777 4.197 1.00 0.00 C ATOM 461 C LEU A 558 7.007 1.077 5.109 1.00 0.00 C ATOM 462 O LEU A 558 6.870 1.105 6.332 1.00 0.00 O ATOM 463 CB LEU A 558 5.814 -0.705 3.811 1.00 0.00 C ATOM 464 CG LEU A 558 4.620 -1.505 4.331 1.00 0.00 C ATOM 465 CD1 LEU A 558 4.597 -1.503 5.852 1.00 0.00 C ATOM 466 CD2 LEU A 558 3.320 -0.942 3.776 1.00 0.00 C ATOM 0 H LEU A 558 5.968 1.090 2.129 1.00 0.00 H new ATOM 0 HA LEU A 558 4.905 1.007 4.743 1.00 0.00 H new ATOM 0 HB2 LEU A 558 5.837 -0.782 2.724 1.00 0.00 H new ATOM 0 HB3 LEU A 558 6.730 -1.165 4.183 1.00 0.00 H new ATOM 0 HG LEU A 558 4.722 -2.536 3.991 1.00 0.00 H new ATOM 0 HD11 LEU A 558 3.740 -2.077 6.204 1.00 0.00 H new ATOM 0 HD12 LEU A 558 5.515 -1.953 6.230 1.00 0.00 H new ATOM 0 HD13 LEU A 558 4.519 -0.478 6.213 1.00 0.00 H new ATOM 0 HD21 LEU A 558 2.480 -1.523 4.156 1.00 0.00 H new ATOM 0 HD22 LEU A 558 3.212 0.097 4.086 1.00 0.00 H new ATOM 0 HD23 LEU A 558 3.335 -0.996 2.687 1.00 0.00 H new ATOM 478 N ARG A 559 8.171 1.297 4.506 1.00 0.00 N ATOM 479 CA ARG A 559 9.381 1.591 5.266 1.00 0.00 C ATOM 480 C ARG A 559 9.201 2.845 6.118 1.00 0.00 C ATOM 481 O ARG A 559 9.804 2.975 7.183 1.00 0.00 O ATOM 482 CB ARG A 559 10.576 1.758 4.323 1.00 0.00 C ATOM 483 CG ARG A 559 10.529 3.031 3.490 1.00 0.00 C ATOM 484 CD ARG A 559 11.685 3.962 3.824 1.00 0.00 C ATOM 485 NE ARG A 559 11.883 4.979 2.794 1.00 0.00 N ATOM 486 CZ ARG A 559 12.513 4.757 1.643 1.00 0.00 C ATOM 487 NH1 ARG A 559 13.007 3.555 1.370 1.00 0.00 N ATOM 488 NH2 ARG A 559 12.649 5.738 0.762 1.00 0.00 N ATOM 0 H ARG A 559 8.302 1.277 3.495 1.00 0.00 H new ATOM 0 HA ARG A 559 9.574 0.751 5.933 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.494 1.753 4.911 1.00 0.00 H new ATOM 0 HB3 ARG A 559 10.622 0.899 3.654 1.00 0.00 H new ATOM 0 HG2 ARG A 559 10.562 2.775 2.431 1.00 0.00 H new ATOM 0 HG3 ARG A 559 9.584 3.546 3.664 1.00 0.00 H new ATOM 0 HD2 ARG A 559 11.495 4.447 4.781 1.00 0.00 H new ATOM 0 HD3 ARG A 559 12.599 3.379 3.938 1.00 0.00 H new ATOM 0 HE ARG A 559 11.517 5.915 2.967 1.00 0.00 H new ATOM 0 HH11 ARG A 559 12.904 2.796 2.044 1.00 0.00 H new ATOM 0 HH12 ARG A 559 13.489 3.390 0.486 1.00 0.00 H new ATOM 0 HH21 ARG A 559 12.271 6.663 0.966 1.00 0.00 H new ATOM 0 HH22 ARG A 559 13.132 5.568 -0.120 1.00 0.00 H new ATOM 502 N TRP A 560 8.368 3.765 5.641 1.00 0.00 N ATOM 503 CA TRP A 560 8.109 5.008 6.358 1.00 0.00 C ATOM 504 C TRP A 560 7.275 4.751 7.609 1.00 0.00 C ATOM 505 O TRP A 560 7.459 5.406 8.635 1.00 0.00 O ATOM 506 CB TRP A 560 7.390 6.006 5.449 1.00 0.00 C ATOM 507 CG TRP A 560 7.736 7.434 5.740 1.00 0.00 C ATOM 508 CD1 TRP A 560 6.864 8.457 5.976 1.00 0.00 C ATOM 509 CD2 TRP A 560 9.050 7.998 5.825 1.00 0.00 C ATOM 510 NE1 TRP A 560 7.554 9.623 6.202 1.00 0.00 N ATOM 511 CE2 TRP A 560 8.898 9.367 6.115 1.00 0.00 C ATOM 512 CE3 TRP A 560 10.340 7.478 5.685 1.00 0.00 C ATOM 513 CZ2 TRP A 560 9.987 10.221 6.268 1.00 0.00 C ATOM 514 CZ3 TRP A 560 11.420 8.328 5.836 1.00 0.00 C ATOM 515 CH2 TRP A 560 11.238 9.686 6.125 1.00 0.00 C ATOM 0 H TRP A 560 7.861 3.673 4.761 1.00 0.00 H new ATOM 0 HA TRP A 560 9.068 5.429 6.662 1.00 0.00 H new ATOM 0 HB2 TRP A 560 7.638 5.784 4.411 1.00 0.00 H new ATOM 0 HB3 TRP A 560 6.313 5.872 5.555 1.00 0.00 H new ATOM 0 HD1 TRP A 560 5.788 8.363 5.984 1.00 0.00 H new ATOM 0 HE1 TRP A 560 7.135 10.531 6.402 1.00 0.00 H new ATOM 0 HE3 TRP A 560 10.490 6.432 5.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 9.849 11.269 6.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 12.421 7.938 5.729 1.00 0.00 H new ATOM 0 HH2 TRP A 560 12.102 10.324 6.237 1.00 0.00 H new ATOM 526 N HIS A 561 6.358 3.793 7.516 1.00 0.00 N ATOM 527 CA HIS A 561 5.495 3.449 8.640 1.00 0.00 C ATOM 528 C HIS A 561 6.282 2.731 9.732 1.00 0.00 C ATOM 529 O HIS A 561 6.147 3.041 10.915 1.00 0.00 O ATOM 530 CB HIS A 561 4.335 2.571 8.169 1.00 0.00 C ATOM 531 CG HIS A 561 3.163 3.350 7.659 1.00 0.00 C ATOM 532 ND1 HIS A 561 2.359 4.136 8.453 1.00 0.00 N ATOM 533 CD2 HIS A 561 2.664 3.454 6.401 1.00 0.00 C ATOM 534 CE1 HIS A 561 1.416 4.681 7.672 1.00 0.00 C ATOM 535 NE2 HIS A 561 1.558 4.299 6.417 1.00 0.00 N ATOM 0 H HIS A 561 6.194 3.241 6.674 1.00 0.00 H new ATOM 0 HA HIS A 561 5.096 4.374 9.055 1.00 0.00 H new ATOM 0 HB2 HIS A 561 4.690 1.907 7.381 1.00 0.00 H new ATOM 0 HB3 HIS A 561 4.009 1.940 8.996 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.062 2.960 5.527 1.00 0.00 H new ATOM 0 HE1 HIS A 561 0.641 5.346 8.024 1.00 0.00 H new ATOM 0 HE2 HIS A 561 0.977 4.567 5.623 1.00 0.00 H new ATOM 543 N THR A 562 7.105 1.769 9.326 1.00 0.00 N ATOM 544 CA THR A 562 7.913 1.005 10.269 1.00 0.00 C ATOM 545 C THR A 562 9.015 1.873 10.868 1.00 0.00 C ATOM 546 O THR A 562 10.023 2.151 10.218 1.00 0.00 O ATOM 547 CB THR A 562 8.526 -0.214 9.578 1.00 0.00 C ATOM 548 OG1 THR A 562 8.943 0.112 8.264 1.00 0.00 O ATOM 549 CG2 THR A 562 7.576 -1.387 9.481 1.00 0.00 C ATOM 0 H THR A 562 7.230 1.500 8.350 1.00 0.00 H new ATOM 0 HA THR A 562 7.263 0.667 11.076 1.00 0.00 H new ATOM 0 HB THR A 562 9.373 -0.504 10.200 1.00 0.00 H new ATOM 0 HG1 THR A 562 9.362 0.998 8.264 1.00 0.00 H new ATOM 0 HG21 THR A 562 8.074 -2.218 8.981 1.00 0.00 H new ATOM 0 HG22 THR A 562 7.274 -1.695 10.482 1.00 0.00 H new ATOM 0 HG23 THR A 562 6.695 -1.095 8.910 1.00 0.00 H new