USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 193 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 530 CYS SG : rot -30:sc= -0.825 USER MOD Set 1.2: A 532 ASN : amide:sc= -2.37 X(o=-9.4,f=-9) USER MOD Set 1.3: A 533 CYS SG : rot -51:sc= 0.157 USER MOD Set 1.4: A 546 HIS : no HD1:sc= -1.43 K(o=-9.4,f=-14!) USER MOD Set 1.5: A 547 GLN : amide:sc=-0.00116 K(o=-9.4,f=-10) USER MOD Set 1.6: A 550 HIS : no HD1:sc= -4.95! C(o=-9.4!,f=-9.3!) USER MOD Single : A 528 HIS : no HD1:sc= -2.72! X(o=-2.7!,f=-2.3) USER MOD Single : A 531 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 535 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 538 SER OG : rot 180:sc= 0 USER MOD Single : A 540 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 541 SER OG : rot 180:sc= -0.0205 USER MOD Single : A 542 GLN : amide:sc= -1.14 K(o=-1.1,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 527 -10.896 -6.417 1.155 1.00 0.00 N ATOM 104 CA LEU A 527 -10.127 -6.156 2.367 1.00 0.00 C ATOM 105 C LEU A 527 -9.331 -4.862 2.239 1.00 0.00 C ATOM 106 O LEU A 527 -9.314 -4.037 3.154 1.00 0.00 O ATOM 107 CB LEU A 527 -9.181 -7.324 2.656 1.00 0.00 C ATOM 108 CG LEU A 527 -9.746 -8.722 2.407 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.784 -9.785 2.914 1.00 0.00 C ATOM 110 CD2 LEU A 527 -11.108 -8.874 3.070 1.00 0.00 C ATOM 0 HA LEU A 527 -10.827 -6.050 3.196 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -8.287 -7.201 2.045 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.866 -7.261 3.698 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.870 -8.856 1.332 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -9.203 -10.774 2.728 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.831 -9.691 2.393 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.627 -9.653 3.985 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -11.495 -9.876 2.882 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -11.009 -8.719 4.144 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.797 -8.136 2.659 1.00 0.00 H new ATOM 122 N HIS A 528 -8.673 -4.688 1.097 1.00 0.00 N ATOM 123 CA HIS A 528 -7.877 -3.492 0.847 1.00 0.00 C ATOM 124 C HIS A 528 -8.115 -2.965 -0.565 1.00 0.00 C ATOM 125 O HIS A 528 -7.653 -3.554 -1.542 1.00 0.00 O ATOM 126 CB HIS A 528 -6.391 -3.791 1.049 1.00 0.00 C ATOM 127 CG HIS A 528 -5.990 -3.889 2.489 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.492 -2.822 3.206 1.00 0.00 N ATOM 129 CD2 HIS A 528 -6.018 -4.937 3.346 1.00 0.00 C ATOM 130 CE1 HIS A 528 -5.229 -3.209 4.441 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.540 -4.488 4.552 1.00 0.00 N ATOM 0 H HIS A 528 -8.676 -5.360 0.330 1.00 0.00 H new ATOM 0 HA HIS A 528 -8.186 -2.726 1.558 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -6.146 -4.727 0.548 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.803 -3.009 0.569 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -6.354 -5.939 3.123 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.828 -2.586 5.227 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -5.441 -5.051 5.397 1.00 0.00 H new ATOM 139 N GLU A 529 -8.838 -1.854 -0.664 1.00 0.00 N ATOM 140 CA GLU A 529 -9.138 -1.251 -1.957 1.00 0.00 C ATOM 141 C GLU A 529 -8.190 -0.091 -2.249 1.00 0.00 C ATOM 142 O GLU A 529 -7.699 0.570 -1.333 1.00 0.00 O ATOM 143 CB GLU A 529 -10.587 -0.761 -1.992 1.00 0.00 C ATOM 144 CG GLU A 529 -11.031 -0.274 -3.361 1.00 0.00 C ATOM 145 CD GLU A 529 -12.160 0.735 -3.284 1.00 0.00 C ATOM 146 OE1 GLU A 529 -13.167 0.448 -2.603 1.00 0.00 O ATOM 147 OE2 GLU A 529 -12.036 1.812 -3.903 1.00 0.00 O ATOM 0 H GLU A 529 -9.227 -1.354 0.135 1.00 0.00 H new ATOM 0 HA GLU A 529 -9.001 -2.012 -2.725 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.243 -1.571 -1.673 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.706 0.048 -1.272 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.182 0.175 -3.875 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -11.351 -1.127 -3.959 1.00 0.00 H new ATOM 154 N CYS A 530 -7.936 0.149 -3.531 1.00 0.00 N ATOM 155 CA CYS A 530 -7.047 1.227 -3.946 1.00 0.00 C ATOM 156 C CYS A 530 -7.814 2.538 -4.096 1.00 0.00 C ATOM 157 O CYS A 530 -8.760 2.629 -4.877 1.00 0.00 O ATOM 158 CB CYS A 530 -6.360 0.871 -5.266 1.00 0.00 C ATOM 159 SG CYS A 530 -4.987 1.981 -5.713 1.00 0.00 S ATOM 0 H CYS A 530 -8.334 -0.389 -4.301 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.289 1.356 -3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -5.982 -0.149 -5.203 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.101 0.888 -6.065 1.00 0.00 H new ATOM 0 HG CYS A 530 -5.216 3.168 -5.236 1.00 0.00 H new ATOM 164 N ASN A 531 -7.398 3.550 -3.342 1.00 0.00 N ATOM 165 CA ASN A 531 -8.046 4.856 -3.391 1.00 0.00 C ATOM 166 C ASN A 531 -7.488 5.697 -4.535 1.00 0.00 C ATOM 167 O ASN A 531 -7.420 6.922 -4.443 1.00 0.00 O ATOM 168 CB ASN A 531 -7.857 5.592 -2.063 1.00 0.00 C ATOM 169 CG ASN A 531 -8.201 4.725 -0.868 1.00 0.00 C ATOM 170 OD1 ASN A 531 -9.350 4.320 -0.691 1.00 0.00 O ATOM 171 ND2 ASN A 531 -7.204 4.437 -0.040 1.00 0.00 N ATOM 0 H ASN A 531 -6.616 3.491 -2.690 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.111 4.700 -3.564 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -6.823 5.927 -1.980 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -8.483 6.485 -2.053 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -7.375 3.858 0.782 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -6.267 4.794 -0.226 1.00 0.00 H new ATOM 178 N ASN A 532 -7.091 5.030 -5.614 1.00 0.00 N ATOM 179 CA ASN A 532 -6.539 5.716 -6.777 1.00 0.00 C ATOM 180 C ASN A 532 -7.276 5.309 -8.049 1.00 0.00 C ATOM 181 O ASN A 532 -7.772 6.157 -8.791 1.00 0.00 O ATOM 182 CB ASN A 532 -5.047 5.407 -6.917 1.00 0.00 C ATOM 183 CG ASN A 532 -4.296 6.504 -7.646 1.00 0.00 C ATOM 184 OD1 ASN A 532 -3.429 7.164 -7.074 1.00 0.00 O ATOM 185 ND2 ASN A 532 -4.626 6.703 -8.917 1.00 0.00 N ATOM 0 H ASN A 532 -7.141 4.016 -5.707 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.669 6.788 -6.631 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.613 5.269 -5.927 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.922 4.466 -7.454 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -4.154 7.427 -9.459 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -5.351 6.132 -9.351 1.00 0.00 H new ATOM 192 N CYS A 533 -7.344 4.005 -8.295 1.00 0.00 N ATOM 193 CA CYS A 533 -8.020 3.483 -9.476 1.00 0.00 C ATOM 194 C CYS A 533 -9.331 2.800 -9.096 1.00 0.00 C ATOM 195 O CYS A 533 -10.373 3.052 -9.700 1.00 0.00 O ATOM 196 CB CYS A 533 -7.114 2.496 -10.215 1.00 0.00 C ATOM 197 SG CYS A 533 -6.590 1.071 -9.208 1.00 0.00 S ATOM 0 H CYS A 533 -6.939 3.290 -7.691 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.245 4.322 -10.134 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.637 2.130 -11.098 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.228 3.025 -10.566 1.00 0.00 H new ATOM 0 HG CYS A 533 -6.100 1.493 -8.080 1.00 0.00 H new ATOM 202 N GLY A 534 -9.270 1.934 -8.089 1.00 0.00 N ATOM 203 CA GLY A 534 -10.458 1.228 -7.645 1.00 0.00 C ATOM 204 C GLY A 534 -10.266 -0.276 -7.626 1.00 0.00 C ATOM 205 O GLY A 534 -11.199 -1.033 -7.896 1.00 0.00 O ATOM 0 H GLY A 534 -8.420 1.709 -7.573 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.727 1.569 -6.646 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.291 1.476 -8.302 1.00 0.00 H new ATOM 209 N LYS A 535 -9.051 -0.711 -7.309 1.00 0.00 N ATOM 210 CA LYS A 535 -8.738 -2.134 -7.256 1.00 0.00 C ATOM 211 C LYS A 535 -8.856 -2.665 -5.831 1.00 0.00 C ATOM 212 O LYS A 535 -9.180 -1.920 -4.906 1.00 0.00 O ATOM 213 CB LYS A 535 -7.326 -2.387 -7.789 1.00 0.00 C ATOM 214 CG LYS A 535 -7.278 -2.650 -9.284 1.00 0.00 C ATOM 215 CD LYS A 535 -6.007 -3.381 -9.682 1.00 0.00 C ATOM 216 CE LYS A 535 -5.819 -3.392 -11.191 1.00 0.00 C ATOM 217 NZ LYS A 535 -4.591 -4.133 -11.592 1.00 0.00 N ATOM 0 H LYS A 535 -8.267 -0.098 -7.085 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.457 -2.661 -7.883 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.700 -1.524 -7.560 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.896 -3.240 -7.265 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -8.146 -3.241 -9.578 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.339 -1.704 -9.823 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -5.148 -2.903 -9.211 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -6.044 -4.405 -9.312 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -6.689 -3.849 -11.662 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -5.760 -2.367 -11.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -4.499 -4.117 -12.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -3.758 -3.682 -11.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -4.658 -5.118 -11.265 1.00 0.00 H new ATOM 231 N ALA A 536 -8.591 -3.956 -5.661 1.00 0.00 N ATOM 232 CA ALA A 536 -8.665 -4.585 -4.348 1.00 0.00 C ATOM 233 C ALA A 536 -7.584 -5.649 -4.187 1.00 0.00 C ATOM 234 O ALA A 536 -7.191 -6.300 -5.155 1.00 0.00 O ATOM 235 CB ALA A 536 -10.043 -5.192 -4.130 1.00 0.00 C ATOM 0 H ALA A 536 -8.323 -4.587 -6.416 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.496 -3.816 -3.594 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.084 -5.658 -3.146 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -10.799 -4.410 -4.192 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.235 -5.944 -4.896 1.00 0.00 H new ATOM 241 N PHE A 537 -7.107 -5.819 -2.958 1.00 0.00 N ATOM 242 CA PHE A 537 -6.070 -6.804 -2.671 1.00 0.00 C ATOM 243 C PHE A 537 -6.254 -7.397 -1.278 1.00 0.00 C ATOM 244 O PHE A 537 -5.962 -6.750 -0.272 1.00 0.00 O ATOM 245 CB PHE A 537 -4.684 -6.164 -2.787 1.00 0.00 C ATOM 246 CG PHE A 537 -4.479 -5.407 -4.067 1.00 0.00 C ATOM 247 CD1 PHE A 537 -5.135 -4.207 -4.291 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.628 -5.893 -5.046 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.948 -3.508 -5.468 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.437 -5.199 -6.226 1.00 0.00 C ATOM 251 CZ PHE A 537 -4.097 -4.004 -6.437 1.00 0.00 C ATOM 0 H PHE A 537 -7.422 -5.288 -2.146 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.154 -7.608 -3.402 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.534 -5.487 -1.946 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -3.925 -6.943 -2.709 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.800 -3.814 -3.537 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.107 -6.826 -4.885 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.467 -2.575 -5.631 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -2.773 -5.591 -6.982 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.948 -3.459 -7.357 1.00 0.00 H new ATOM 261 N SER A 538 -6.741 -8.633 -1.227 1.00 0.00 N ATOM 262 CA SER A 538 -6.969 -9.313 0.043 1.00 0.00 C ATOM 263 C SER A 538 -5.861 -8.988 1.040 1.00 0.00 C ATOM 264 O SER A 538 -6.111 -8.832 2.235 1.00 0.00 O ATOM 265 CB SER A 538 -7.050 -10.825 -0.172 1.00 0.00 C ATOM 266 OG SER A 538 -8.071 -11.155 -1.098 1.00 0.00 O ATOM 0 H SER A 538 -6.985 -9.184 -2.050 1.00 0.00 H new ATOM 0 HA SER A 538 -7.916 -8.960 0.451 1.00 0.00 H new ATOM 0 HB2 SER A 538 -6.092 -11.196 -0.536 1.00 0.00 H new ATOM 0 HB3 SER A 538 -7.243 -11.321 0.779 1.00 0.00 H new ATOM 0 HG SER A 538 -8.101 -12.127 -1.219 1.00 0.00 H new ATOM 272 N PHE A 539 -4.634 -8.888 0.539 1.00 0.00 N ATOM 273 CA PHE A 539 -3.486 -8.583 1.385 1.00 0.00 C ATOM 274 C PHE A 539 -3.175 -7.090 1.362 1.00 0.00 C ATOM 275 O PHE A 539 -3.318 -6.429 0.332 1.00 0.00 O ATOM 276 CB PHE A 539 -2.262 -9.378 0.924 1.00 0.00 C ATOM 277 CG PHE A 539 -2.131 -10.717 1.591 1.00 0.00 C ATOM 278 CD1 PHE A 539 -2.840 -11.811 1.121 1.00 0.00 C ATOM 279 CD2 PHE A 539 -1.299 -10.883 2.686 1.00 0.00 C ATOM 280 CE1 PHE A 539 -2.722 -13.045 1.733 1.00 0.00 C ATOM 281 CE2 PHE A 539 -1.177 -12.114 3.302 1.00 0.00 C ATOM 282 CZ PHE A 539 -1.889 -13.197 2.824 1.00 0.00 C ATOM 0 H PHE A 539 -4.409 -9.014 -0.448 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.733 -8.869 2.408 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.318 -9.522 -0.155 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.364 -8.793 1.121 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -3.492 -11.698 0.267 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -0.739 -10.040 3.063 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -3.281 -13.890 1.358 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -0.526 -12.229 4.156 1.00 0.00 H new ATOM 0 HZ PHE A 539 -1.794 -14.161 3.302 1.00 0.00 H new ATOM 292 N LYS A 540 -2.750 -6.562 2.505 1.00 0.00 N ATOM 293 CA LYS A 540 -2.417 -5.147 2.618 1.00 0.00 C ATOM 294 C LYS A 540 -1.168 -4.815 1.809 1.00 0.00 C ATOM 295 O LYS A 540 -1.190 -3.932 0.951 1.00 0.00 O ATOM 296 CB LYS A 540 -2.203 -4.769 4.086 1.00 0.00 C ATOM 297 CG LYS A 540 -1.966 -3.284 4.303 1.00 0.00 C ATOM 298 CD LYS A 540 -1.186 -3.025 5.581 1.00 0.00 C ATOM 299 CE LYS A 540 0.292 -3.338 5.405 1.00 0.00 C ATOM 300 NZ LYS A 540 1.147 -2.485 6.276 1.00 0.00 N ATOM 0 H LYS A 540 -2.628 -7.094 3.367 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.251 -4.570 2.218 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -3.075 -5.077 4.663 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.350 -5.325 4.475 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -1.421 -2.874 3.453 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.923 -2.765 4.348 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -1.306 -1.983 5.877 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -1.594 -3.634 6.388 1.00 0.00 H new ATOM 0 HE2 LYS A 540 0.471 -4.388 5.637 1.00 0.00 H new ATOM 0 HE3 LYS A 540 0.573 -3.189 4.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 2.147 -2.729 6.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 0.995 -1.484 6.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 0.897 -2.646 7.273 1.00 0.00 H new ATOM 314 N SER A 541 -0.081 -5.528 2.086 1.00 0.00 N ATOM 315 CA SER A 541 1.178 -5.307 1.385 1.00 0.00 C ATOM 316 C SER A 541 0.959 -5.265 -0.125 1.00 0.00 C ATOM 317 O SER A 541 1.437 -4.359 -0.806 1.00 0.00 O ATOM 318 CB SER A 541 2.181 -6.407 1.736 1.00 0.00 C ATOM 319 OG SER A 541 1.653 -7.690 1.449 1.00 0.00 O ATOM 0 H SER A 541 -0.047 -6.264 2.791 1.00 0.00 H new ATOM 0 HA SER A 541 1.579 -4.345 1.703 1.00 0.00 H new ATOM 0 HB2 SER A 541 3.103 -6.256 1.174 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.438 -6.345 2.793 1.00 0.00 H new ATOM 0 HG SER A 541 2.314 -8.375 1.681 1.00 0.00 H new ATOM 325 N GLN A 542 0.234 -6.254 -0.638 1.00 0.00 N ATOM 326 CA GLN A 542 -0.048 -6.331 -2.067 1.00 0.00 C ATOM 327 C GLN A 542 -0.558 -4.994 -2.594 1.00 0.00 C ATOM 328 O GLN A 542 0.053 -4.388 -3.476 1.00 0.00 O ATOM 329 CB GLN A 542 -1.076 -7.428 -2.347 1.00 0.00 C ATOM 330 CG GLN A 542 -0.573 -8.828 -2.032 1.00 0.00 C ATOM 331 CD GLN A 542 -1.410 -9.910 -2.685 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.048 -10.713 -2.004 1.00 0.00 O ATOM 333 NE2 GLN A 542 -1.411 -9.937 -4.013 1.00 0.00 N ATOM 0 H GLN A 542 -0.168 -7.012 -0.087 1.00 0.00 H new ATOM 0 HA GLN A 542 0.881 -6.573 -2.582 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -1.973 -7.232 -1.759 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.366 -7.383 -3.397 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.460 -8.922 -2.366 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.574 -8.976 -0.952 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -0.867 -9.252 -4.537 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -1.955 -10.643 -4.508 1.00 0.00 H new ATOM 342 N LEU A 543 -1.680 -4.538 -2.049 1.00 0.00 N ATOM 343 CA LEU A 543 -2.273 -3.271 -2.465 1.00 0.00 C ATOM 344 C LEU A 543 -1.215 -2.176 -2.549 1.00 0.00 C ATOM 345 O LEU A 543 -1.144 -1.444 -3.537 1.00 0.00 O ATOM 346 CB LEU A 543 -3.375 -2.857 -1.488 1.00 0.00 C ATOM 347 CG LEU A 543 -3.881 -1.420 -1.617 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.590 -1.221 -2.947 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.807 -1.074 -0.460 1.00 0.00 C ATOM 0 H LEU A 543 -2.198 -5.026 -1.318 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.706 -3.408 -3.456 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.221 -3.532 -1.618 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -3.006 -3.001 -0.473 1.00 0.00 H new ATOM 0 HG LEU A 543 -3.023 -0.749 -1.582 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.943 -0.192 -3.021 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.897 -1.426 -3.763 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.439 -1.902 -3.012 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -5.157 -0.048 -0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.661 -1.751 -0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -4.267 -1.175 0.481 1.00 0.00 H new ATOM 361 N ILE A 544 -0.394 -2.072 -1.510 1.00 0.00 N ATOM 362 CA ILE A 544 0.663 -1.069 -1.469 1.00 0.00 C ATOM 363 C ILE A 544 1.606 -1.216 -2.658 1.00 0.00 C ATOM 364 O ILE A 544 2.017 -0.225 -3.262 1.00 0.00 O ATOM 365 CB ILE A 544 1.478 -1.163 -0.166 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.551 -1.082 1.049 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.525 -0.060 -0.115 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.235 -1.422 2.354 1.00 0.00 C ATOM 0 H ILE A 544 -0.440 -2.670 -0.685 1.00 0.00 H new ATOM 0 HA ILE A 544 0.176 -0.095 -1.513 1.00 0.00 H new ATOM 0 HB ILE A 544 1.990 -2.125 -0.144 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.139 -0.075 1.115 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.289 -1.761 0.901 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.093 -0.140 0.812 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.201 -0.160 -0.964 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.032 0.911 -0.156 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.518 -1.344 3.172 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.623 -2.440 2.307 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.058 -0.728 2.525 1.00 0.00 H new ATOM 380 N ILE A 545 1.944 -2.458 -2.988 1.00 0.00 N ATOM 381 CA ILE A 545 2.837 -2.734 -4.107 1.00 0.00 C ATOM 382 C ILE A 545 2.214 -2.296 -5.428 1.00 0.00 C ATOM 383 O ILE A 545 2.915 -1.872 -6.347 1.00 0.00 O ATOM 384 CB ILE A 545 3.189 -4.231 -4.189 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.931 -4.673 -2.926 1.00 0.00 C ATOM 386 CG2 ILE A 545 4.028 -4.510 -5.427 1.00 0.00 C ATOM 387 CD1 ILE A 545 4.070 -6.174 -2.801 1.00 0.00 C ATOM 0 H ILE A 545 1.613 -3.289 -2.497 1.00 0.00 H new ATOM 0 HA ILE A 545 3.749 -2.164 -3.932 1.00 0.00 H new ATOM 0 HB ILE A 545 2.264 -4.803 -4.263 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.924 -4.223 -2.921 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.403 -4.291 -2.052 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.269 -5.572 -5.471 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.467 -4.228 -6.318 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.950 -3.930 -5.380 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.606 -6.415 -1.883 1.00 0.00 H new ATOM 0 HD12 ILE A 545 3.080 -6.630 -2.774 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.624 -6.561 -3.656 1.00 0.00 H new ATOM 399 N HIS A 546 0.892 -2.400 -5.516 1.00 0.00 N ATOM 400 CA HIS A 546 0.173 -2.012 -6.725 1.00 0.00 C ATOM 401 C HIS A 546 0.143 -0.495 -6.876 1.00 0.00 C ATOM 402 O HIS A 546 0.484 0.040 -7.931 1.00 0.00 O ATOM 403 CB HIS A 546 -1.253 -2.562 -6.694 1.00 0.00 C ATOM 404 CG HIS A 546 -2.221 -1.763 -7.512 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.320 -1.877 -8.883 1.00 0.00 N ATOM 406 CD2 HIS A 546 -3.137 -0.837 -7.145 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.254 -1.053 -9.324 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.766 -0.410 -8.289 1.00 0.00 N ATOM 0 H HIS A 546 0.297 -2.749 -4.765 1.00 0.00 H new ATOM 0 HA HIS A 546 0.698 -2.434 -7.582 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.245 -3.590 -7.057 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.600 -2.591 -5.661 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.336 -0.497 -6.140 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.549 -0.926 -10.355 1.00 0.00 H new ATOM 0 HE2 HIS A 546 -4.507 0.289 -8.333 1.00 0.00 H new ATOM 416 N GLN A 547 -0.269 0.193 -5.815 1.00 0.00 N ATOM 417 CA GLN A 547 -0.344 1.649 -5.831 1.00 0.00 C ATOM 418 C GLN A 547 0.938 2.254 -6.393 1.00 0.00 C ATOM 419 O GLN A 547 0.952 3.405 -6.831 1.00 0.00 O ATOM 420 CB GLN A 547 -0.600 2.183 -4.421 1.00 0.00 C ATOM 421 CG GLN A 547 -2.054 2.086 -3.988 1.00 0.00 C ATOM 422 CD GLN A 547 -2.257 2.476 -2.537 1.00 0.00 C ATOM 423 OE1 GLN A 547 -1.413 2.200 -1.683 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.382 3.121 -2.249 1.00 0.00 N ATOM 0 H GLN A 547 -0.556 -0.235 -4.934 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.173 1.938 -6.477 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.019 1.630 -3.714 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.284 3.225 -4.373 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.662 2.731 -4.622 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.407 1.066 -4.139 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -4.054 3.329 -2.988 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.574 3.408 -1.289 1.00 0.00 H new ATOM 433 N ARG A 548 2.012 1.473 -6.376 1.00 0.00 N ATOM 434 CA ARG A 548 3.300 1.933 -6.883 1.00 0.00 C ATOM 435 C ARG A 548 3.161 2.484 -8.299 1.00 0.00 C ATOM 436 O ARG A 548 3.921 3.362 -8.710 1.00 0.00 O ATOM 437 CB ARG A 548 4.316 0.790 -6.866 1.00 0.00 C ATOM 438 CG ARG A 548 4.718 0.352 -5.467 1.00 0.00 C ATOM 439 CD ARG A 548 6.124 -0.227 -5.446 1.00 0.00 C ATOM 440 NE ARG A 548 6.658 -0.318 -4.090 1.00 0.00 N ATOM 441 CZ ARG A 548 7.793 -0.939 -3.788 1.00 0.00 C ATOM 442 NH1 ARG A 548 8.509 -1.520 -4.741 1.00 0.00 N ATOM 443 NH2 ARG A 548 8.214 -0.979 -2.530 1.00 0.00 N ATOM 0 H ARG A 548 2.017 0.518 -6.017 1.00 0.00 H new ATOM 0 HA ARG A 548 3.654 2.734 -6.233 1.00 0.00 H new ATOM 0 HB2 ARG A 548 3.898 -0.064 -7.399 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.208 1.100 -7.411 1.00 0.00 H new ATOM 0 HG2 ARG A 548 4.664 1.203 -4.789 1.00 0.00 H new ATOM 0 HG3 ARG A 548 4.011 -0.393 -5.101 1.00 0.00 H new ATOM 0 HD2 ARG A 548 6.115 -1.218 -5.899 1.00 0.00 H new ATOM 0 HD3 ARG A 548 6.781 0.395 -6.054 1.00 0.00 H new ATOM 0 HE ARG A 548 6.131 0.119 -3.334 1.00 0.00 H new ATOM 0 HH11 ARG A 548 8.189 -1.491 -5.709 1.00 0.00 H new ATOM 0 HH12 ARG A 548 9.380 -1.996 -4.506 1.00 0.00 H new ATOM 0 HH21 ARG A 548 7.666 -0.533 -1.794 1.00 0.00 H new ATOM 0 HH22 ARG A 548 9.085 -1.456 -2.299 1.00 0.00 H new ATOM 457 N ILE A 549 2.188 1.963 -9.039 1.00 0.00 N ATOM 458 CA ILE A 549 1.951 2.404 -10.408 1.00 0.00 C ATOM 459 C ILE A 549 1.455 3.845 -10.443 1.00 0.00 C ATOM 460 O ILE A 549 1.692 4.572 -11.409 1.00 0.00 O ATOM 461 CB ILE A 549 0.925 1.502 -11.119 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.471 1.720 -10.534 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.333 0.041 -11.001 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.576 1.097 -11.358 1.00 0.00 C ATOM 0 H ILE A 549 1.551 1.235 -8.714 1.00 0.00 H new ATOM 0 HA ILE A 549 2.905 2.338 -10.931 1.00 0.00 H new ATOM 0 HB ILE A 549 0.900 1.768 -12.176 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.503 1.306 -9.526 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.655 2.791 -10.444 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.598 -0.584 -11.508 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.311 -0.102 -11.461 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.383 -0.239 -9.949 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.538 1.291 -10.883 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.571 1.529 -12.359 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.416 0.021 -11.427 1.00 0.00 H new ATOM 476 N HIS A 550 0.766 4.254 -9.382 1.00 0.00 N ATOM 477 CA HIS A 550 0.238 5.611 -9.290 1.00 0.00 C ATOM 478 C HIS A 550 1.318 6.584 -8.827 1.00 0.00 C ATOM 479 O HIS A 550 1.265 7.777 -9.129 1.00 0.00 O ATOM 480 CB HIS A 550 -0.950 5.654 -8.328 1.00 0.00 C ATOM 481 CG HIS A 550 -2.051 4.707 -8.693 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.672 4.713 -9.925 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.640 3.718 -7.982 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.597 3.770 -9.953 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.598 3.151 -8.787 1.00 0.00 N ATOM 0 H HIS A 550 0.560 3.666 -8.575 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.096 5.913 -10.283 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.601 5.422 -7.322 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.348 6.668 -8.301 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.401 3.428 -6.969 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.243 3.544 -10.788 1.00 0.00 H new ATOM 0 HE2 HIS A 550 -4.210 2.378 -8.526 1.00 0.00 H new