USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=5 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 -147:sc= -1.91 USER MOD Set 1.2: A 533 CYS SG : rot 180:sc= 0.172 USER MOD Set 1.3: A 546 HIS : no HD1:sc= -2.82 K(o=-5.4,f=-8.9!) USER MOD Set 1.4: A 550 HIS : no HE2:sc= -0.813 X(o=-5.4,f=-5.8) USER MOD Single : A 528 HIS : no HD1:sc= -3.7 K(o=-3.7,f=-3.2!) USER MOD Single : A 531 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 532 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 USER MOD Single : A 542 GLN : amide:sc= -1.95! X(o=-1.9!,f=-2) USER MOD Single : A 547 GLN : amide:sc= -0.108 K(o=-0.11,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 527 -10.871 -6.130 1.410 1.00 0.00 N ATOM 104 CA LEU A 527 -9.952 -5.939 2.527 1.00 0.00 C ATOM 105 C LEU A 527 -9.106 -4.685 2.329 1.00 0.00 C ATOM 106 O LEU A 527 -8.942 -3.883 3.249 1.00 0.00 O ATOM 107 CB LEU A 527 -9.044 -7.161 2.681 1.00 0.00 C ATOM 108 CG LEU A 527 -9.697 -8.519 2.424 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.788 -9.646 2.891 1.00 0.00 C ATOM 110 CD2 LEU A 527 -11.049 -8.601 3.118 1.00 0.00 C ATOM 0 HA LEU A 527 -10.543 -5.816 3.434 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -8.201 -7.051 1.999 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.637 -7.161 3.692 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.854 -8.627 1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -9.270 -10.605 2.700 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.843 -9.600 2.349 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.599 -9.542 3.959 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -11.499 -9.575 2.924 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -10.915 -8.471 4.192 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.702 -7.817 2.736 1.00 0.00 H new ATOM 122 N HIS A 528 -8.575 -4.521 1.122 1.00 0.00 N ATOM 123 CA HIS A 528 -7.748 -3.362 0.801 1.00 0.00 C ATOM 124 C HIS A 528 -8.038 -2.863 -0.611 1.00 0.00 C ATOM 125 O HIS A 528 -7.630 -3.482 -1.593 1.00 0.00 O ATOM 126 CB HIS A 528 -6.266 -3.713 0.938 1.00 0.00 C ATOM 127 CG HIS A 528 -5.813 -3.856 2.358 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.162 -2.853 3.045 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.921 -4.893 3.221 1.00 0.00 C ATOM 130 CE1 HIS A 528 -4.888 -3.267 4.269 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.339 -4.502 4.402 1.00 0.00 N ATOM 0 H HIS A 528 -8.702 -5.175 0.350 1.00 0.00 H new ATOM 0 HA HIS A 528 -7.991 -2.566 1.505 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -6.071 -4.645 0.408 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.671 -2.940 0.452 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -6.379 -5.850 3.019 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.382 -2.694 5.031 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -5.267 -5.072 5.245 1.00 0.00 H new ATOM 139 N GLU A 529 -8.744 -1.740 -0.704 1.00 0.00 N ATOM 140 CA GLU A 529 -9.088 -1.160 -1.996 1.00 0.00 C ATOM 141 C GLU A 529 -8.198 0.040 -2.308 1.00 0.00 C ATOM 142 O GLU A 529 -7.886 0.842 -1.427 1.00 0.00 O ATOM 143 CB GLU A 529 -10.559 -0.736 -2.014 1.00 0.00 C ATOM 144 CG GLU A 529 -11.097 -0.465 -3.409 1.00 0.00 C ATOM 145 CD GLU A 529 -12.377 0.347 -3.393 1.00 0.00 C ATOM 146 OE1 GLU A 529 -12.468 1.297 -2.589 1.00 0.00 O ATOM 147 OE2 GLU A 529 -13.289 0.031 -4.186 1.00 0.00 O ATOM 0 H GLU A 529 -9.088 -1.215 0.100 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.926 -1.919 -2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.159 -1.517 -1.548 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.677 0.162 -1.407 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.342 0.066 -3.989 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -11.279 -1.413 -3.915 1.00 0.00 H new ATOM 154 N CYS A 530 -7.792 0.155 -3.568 1.00 0.00 N ATOM 155 CA CYS A 530 -6.937 1.255 -3.999 1.00 0.00 C ATOM 156 C CYS A 530 -7.742 2.543 -4.150 1.00 0.00 C ATOM 157 O CYS A 530 -8.688 2.607 -4.934 1.00 0.00 O ATOM 158 CB CYS A 530 -6.254 0.909 -5.323 1.00 0.00 C ATOM 159 SG CYS A 530 -4.815 1.956 -5.713 1.00 0.00 S ATOM 0 H CYS A 530 -8.041 -0.500 -4.309 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.175 1.411 -3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -5.935 -0.133 -5.293 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -6.983 0.996 -6.129 1.00 0.00 H new ATOM 0 HG CYS A 530 -4.734 2.121 -7.000 1.00 0.00 H new ATOM 164 N ASN A 531 -7.359 3.566 -3.394 1.00 0.00 N ATOM 165 CA ASN A 531 -8.044 4.852 -3.443 1.00 0.00 C ATOM 166 C ASN A 531 -7.509 5.710 -4.586 1.00 0.00 C ATOM 167 O ASN A 531 -7.449 6.934 -4.480 1.00 0.00 O ATOM 168 CB ASN A 531 -7.880 5.593 -2.114 1.00 0.00 C ATOM 169 CG ASN A 531 -8.211 4.718 -0.920 1.00 0.00 C ATOM 170 OD1 ASN A 531 -9.255 4.067 -0.884 1.00 0.00 O ATOM 171 ND2 ASN A 531 -7.320 4.700 0.064 1.00 0.00 N ATOM 0 H ASN A 531 -6.577 3.529 -2.740 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.103 4.664 -3.618 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -6.855 5.952 -2.025 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -8.526 6.471 -2.108 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -7.487 4.130 0.893 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -6.468 5.256 -0.009 1.00 0.00 H new ATOM 178 N ASN A 532 -7.122 5.058 -5.677 1.00 0.00 N ATOM 179 CA ASN A 532 -6.592 5.761 -6.840 1.00 0.00 C ATOM 180 C ASN A 532 -7.308 5.322 -8.114 1.00 0.00 C ATOM 181 O ASN A 532 -7.792 6.151 -8.884 1.00 0.00 O ATOM 182 CB ASN A 532 -5.089 5.509 -6.973 1.00 0.00 C ATOM 183 CG ASN A 532 -4.262 6.539 -6.229 1.00 0.00 C ATOM 184 OD1 ASN A 532 -3.996 6.394 -5.036 1.00 0.00 O ATOM 185 ND2 ASN A 532 -3.851 7.588 -6.933 1.00 0.00 N ATOM 0 H ASN A 532 -7.165 4.044 -5.780 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.763 6.828 -6.698 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.855 4.515 -6.592 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.814 5.519 -8.028 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -3.291 8.314 -6.486 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -4.095 7.667 -7.920 1.00 0.00 H new ATOM 192 N CYS A 533 -7.371 4.012 -8.329 1.00 0.00 N ATOM 193 CA CYS A 533 -8.027 3.461 -9.508 1.00 0.00 C ATOM 194 C CYS A 533 -9.326 2.755 -9.129 1.00 0.00 C ATOM 195 O CYS A 533 -10.366 2.970 -9.750 1.00 0.00 O ATOM 196 CB CYS A 533 -7.094 2.484 -10.227 1.00 0.00 C ATOM 197 SG CYS A 533 -6.483 1.129 -9.173 1.00 0.00 S ATOM 0 H CYS A 533 -6.975 3.312 -7.701 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.265 4.286 -10.179 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.620 2.057 -11.081 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.241 3.036 -10.622 1.00 0.00 H new ATOM 0 HG CYS A 533 -5.704 0.356 -9.869 1.00 0.00 H new ATOM 202 N GLY A 534 -9.257 1.912 -8.103 1.00 0.00 N ATOM 203 CA GLY A 534 -10.433 1.188 -7.658 1.00 0.00 C ATOM 204 C GLY A 534 -10.204 -0.309 -7.597 1.00 0.00 C ATOM 205 O GLY A 534 -11.141 -1.095 -7.741 1.00 0.00 O ATOM 0 H GLY A 534 -8.408 1.718 -7.572 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.726 1.548 -6.672 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.262 1.398 -8.333 1.00 0.00 H new ATOM 209 N LYS A 535 -8.954 -0.706 -7.384 1.00 0.00 N ATOM 210 CA LYS A 535 -8.603 -2.119 -7.304 1.00 0.00 C ATOM 211 C LYS A 535 -8.780 -2.645 -5.883 1.00 0.00 C ATOM 212 O LYS A 535 -9.142 -1.897 -4.975 1.00 0.00 O ATOM 213 CB LYS A 535 -7.159 -2.333 -7.762 1.00 0.00 C ATOM 214 CG LYS A 535 -7.026 -2.602 -9.251 1.00 0.00 C ATOM 215 CD LYS A 535 -5.753 -3.369 -9.568 1.00 0.00 C ATOM 216 CE LYS A 535 -5.805 -3.984 -10.958 1.00 0.00 C ATOM 217 NZ LYS A 535 -4.444 -4.187 -11.527 1.00 0.00 N ATOM 0 H LYS A 535 -8.167 -0.069 -7.264 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.273 -2.672 -7.963 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.571 -1.451 -7.507 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.732 -3.171 -7.211 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -7.890 -3.170 -9.598 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.027 -1.657 -9.794 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -4.896 -2.699 -9.497 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.606 -4.154 -8.827 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -6.326 -4.940 -10.912 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -6.382 -3.338 -11.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -4.523 -4.608 -12.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -3.956 -3.271 -11.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -3.901 -4.824 -10.910 1.00 0.00 H new ATOM 231 N ALA A 536 -8.522 -3.935 -5.698 1.00 0.00 N ATOM 232 CA ALA A 536 -8.649 -4.559 -4.387 1.00 0.00 C ATOM 233 C ALA A 536 -7.631 -5.680 -4.211 1.00 0.00 C ATOM 234 O ALA A 536 -7.410 -6.480 -5.120 1.00 0.00 O ATOM 235 CB ALA A 536 -10.061 -5.090 -4.190 1.00 0.00 C ATOM 0 H ALA A 536 -8.224 -4.569 -6.440 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.449 -3.800 -3.630 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.142 -5.553 -3.207 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -10.773 -4.267 -4.263 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.282 -5.830 -4.959 1.00 0.00 H new ATOM 241 N PHE A 537 -7.011 -5.732 -3.036 1.00 0.00 N ATOM 242 CA PHE A 537 -6.014 -6.754 -2.742 1.00 0.00 C ATOM 243 C PHE A 537 -6.238 -7.349 -1.355 1.00 0.00 C ATOM 244 O PHE A 537 -5.953 -6.713 -0.341 1.00 0.00 O ATOM 245 CB PHE A 537 -4.605 -6.165 -2.835 1.00 0.00 C ATOM 246 CG PHE A 537 -4.349 -5.422 -4.115 1.00 0.00 C ATOM 247 CD1 PHE A 537 -4.940 -4.190 -4.346 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.518 -5.955 -5.086 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.707 -3.505 -5.523 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.281 -5.274 -6.265 1.00 0.00 C ATOM 251 CZ PHE A 537 -3.875 -4.046 -6.484 1.00 0.00 C ATOM 0 H PHE A 537 -7.182 -5.078 -2.272 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.117 -7.549 -3.480 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.446 -5.490 -1.994 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -3.876 -6.970 -2.740 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.590 -3.761 -3.598 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.050 -6.914 -4.920 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.175 -2.547 -5.692 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -2.632 -5.702 -7.015 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.689 -3.511 -7.404 1.00 0.00 H new ATOM 261 N SER A 538 -6.752 -8.575 -1.319 1.00 0.00 N ATOM 262 CA SER A 538 -7.019 -9.255 -0.058 1.00 0.00 C ATOM 263 C SER A 538 -5.912 -8.977 0.955 1.00 0.00 C ATOM 264 O SER A 538 -6.159 -8.907 2.159 1.00 0.00 O ATOM 265 CB SER A 538 -7.152 -10.762 -0.285 1.00 0.00 C ATOM 266 OG SER A 538 -8.159 -11.048 -1.239 1.00 0.00 O ATOM 0 H SER A 538 -6.992 -9.117 -2.149 1.00 0.00 H new ATOM 0 HA SER A 538 -7.958 -8.871 0.342 1.00 0.00 H new ATOM 0 HB2 SER A 538 -6.199 -11.167 -0.625 1.00 0.00 H new ATOM 0 HB3 SER A 538 -7.389 -11.255 0.658 1.00 0.00 H new ATOM 0 HG SER A 538 -8.223 -12.018 -1.367 1.00 0.00 H new ATOM 272 N PHE A 539 -4.690 -8.821 0.457 1.00 0.00 N ATOM 273 CA PHE A 539 -3.543 -8.552 1.317 1.00 0.00 C ATOM 274 C PHE A 539 -3.182 -7.069 1.294 1.00 0.00 C ATOM 275 O PHE A 539 -3.274 -6.412 0.257 1.00 0.00 O ATOM 276 CB PHE A 539 -2.340 -9.388 0.875 1.00 0.00 C ATOM 277 CG PHE A 539 -2.264 -10.729 1.545 1.00 0.00 C ATOM 278 CD1 PHE A 539 -2.985 -11.806 1.055 1.00 0.00 C ATOM 279 CD2 PHE A 539 -1.470 -10.914 2.666 1.00 0.00 C ATOM 280 CE1 PHE A 539 -2.917 -13.041 1.671 1.00 0.00 C ATOM 281 CE2 PHE A 539 -1.398 -12.148 3.286 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.122 -13.213 2.787 1.00 0.00 C ATOM 0 H PHE A 539 -4.468 -8.876 -0.537 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.813 -8.827 2.337 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.385 -9.532 -0.205 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.425 -8.833 1.085 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -3.607 -11.679 0.182 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -0.901 -10.085 3.060 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -3.486 -13.872 1.280 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -0.776 -12.279 4.159 1.00 0.00 H new ATOM 0 HZ PHE A 539 -2.067 -14.178 3.268 1.00 0.00 H new ATOM 292 N LYS A 540 -2.772 -6.549 2.445 1.00 0.00 N ATOM 293 CA LYS A 540 -2.396 -5.145 2.560 1.00 0.00 C ATOM 294 C LYS A 540 -1.164 -4.840 1.713 1.00 0.00 C ATOM 295 O LYS A 540 -1.222 -4.035 0.784 1.00 0.00 O ATOM 296 CB LYS A 540 -2.124 -4.786 4.023 1.00 0.00 C ATOM 297 CG LYS A 540 -1.772 -3.324 4.235 1.00 0.00 C ATOM 298 CD LYS A 540 -1.804 -2.951 5.708 1.00 0.00 C ATOM 299 CE LYS A 540 -0.508 -3.332 6.407 1.00 0.00 C ATOM 300 NZ LYS A 540 -0.652 -3.319 7.889 1.00 0.00 N ATOM 0 H LYS A 540 -2.691 -7.079 3.313 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.226 -4.542 2.193 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -3.005 -5.029 4.618 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.308 -5.405 4.395 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.780 -3.125 3.830 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.473 -2.696 3.684 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -1.972 -1.879 5.809 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -2.642 -3.452 6.193 1.00 0.00 H new ATOM 0 HE2 LYS A 540 -0.198 -4.325 6.081 1.00 0.00 H new ATOM 0 HE3 LYS A 540 0.280 -2.639 6.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 0.253 -3.584 8.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 -0.923 -2.365 8.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 -1.386 -3.999 8.172 1.00 0.00 H new ATOM 314 N SER A 541 -0.052 -5.490 2.041 1.00 0.00 N ATOM 315 CA SER A 541 1.195 -5.286 1.311 1.00 0.00 C ATOM 316 C SER A 541 0.946 -5.263 -0.194 1.00 0.00 C ATOM 317 O SER A 541 1.352 -4.330 -0.886 1.00 0.00 O ATOM 318 CB SER A 541 2.198 -6.388 1.657 1.00 0.00 C ATOM 319 OG SER A 541 3.172 -6.530 0.637 1.00 0.00 O ATOM 0 H SER A 541 0.012 -6.161 2.806 1.00 0.00 H new ATOM 0 HA SER A 541 1.608 -4.322 1.608 1.00 0.00 H new ATOM 0 HB2 SER A 541 2.688 -6.154 2.602 1.00 0.00 H new ATOM 0 HB3 SER A 541 1.672 -7.332 1.796 1.00 0.00 H new ATOM 0 HG SER A 541 3.802 -7.239 0.883 1.00 0.00 H new ATOM 325 N GLN A 542 0.276 -6.297 -0.692 1.00 0.00 N ATOM 326 CA GLN A 542 -0.027 -6.395 -2.115 1.00 0.00 C ATOM 327 C GLN A 542 -0.500 -5.054 -2.666 1.00 0.00 C ATOM 328 O GLN A 542 0.096 -4.506 -3.593 1.00 0.00 O ATOM 329 CB GLN A 542 -1.093 -7.465 -2.359 1.00 0.00 C ATOM 330 CG GLN A 542 -0.633 -8.872 -2.014 1.00 0.00 C ATOM 331 CD GLN A 542 -1.548 -9.941 -2.579 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.071 -9.804 -3.685 1.00 0.00 O ATOM 333 NE2 GLN A 542 -1.746 -11.013 -1.821 1.00 0.00 N ATOM 0 H GLN A 542 -0.067 -7.078 -0.132 1.00 0.00 H new ATOM 0 HA GLN A 542 0.888 -6.678 -2.636 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -1.978 -7.226 -1.769 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.392 -7.436 -3.407 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.376 -9.024 -2.396 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.583 -8.978 -0.930 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -1.292 -11.085 -0.910 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -2.352 -11.765 -2.149 1.00 0.00 H new ATOM 342 N LEU A 543 -1.576 -4.531 -2.089 1.00 0.00 N ATOM 343 CA LEU A 543 -2.131 -3.253 -2.522 1.00 0.00 C ATOM 344 C LEU A 543 -1.047 -2.181 -2.581 1.00 0.00 C ATOM 345 O LEU A 543 -0.924 -1.463 -3.574 1.00 0.00 O ATOM 346 CB LEU A 543 -3.249 -2.813 -1.575 1.00 0.00 C ATOM 347 CG LEU A 543 -3.714 -1.363 -1.714 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.346 -1.134 -3.079 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.694 -1.008 -0.605 1.00 0.00 C ATOM 0 H LEU A 543 -2.082 -4.972 -1.320 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.542 -3.383 -3.523 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.108 -3.466 -1.731 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.912 -2.969 -0.550 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.844 -0.713 -1.625 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.671 -0.097 -3.160 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.615 -1.347 -3.859 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.206 -1.794 -3.197 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -5.014 0.028 -0.720 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.562 -1.665 -0.663 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -4.209 -1.132 0.363 1.00 0.00 H new ATOM 361 N ILE A 544 -0.264 -2.080 -1.513 1.00 0.00 N ATOM 362 CA ILE A 544 0.811 -1.098 -1.445 1.00 0.00 C ATOM 363 C ILE A 544 1.782 -1.264 -2.609 1.00 0.00 C ATOM 364 O ILE A 544 2.338 -0.287 -3.111 1.00 0.00 O ATOM 365 CB ILE A 544 1.591 -1.207 -0.121 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.644 -1.048 1.069 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.696 -0.163 -0.069 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.266 -1.435 2.393 1.00 0.00 C ATOM 0 H ILE A 544 -0.354 -2.666 -0.683 1.00 0.00 H new ATOM 0 HA ILE A 544 0.344 -0.115 -1.502 1.00 0.00 H new ATOM 0 HB ILE A 544 2.049 -2.195 -0.067 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.312 -0.011 1.122 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.243 -1.659 0.901 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.238 -0.253 0.873 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.384 -0.320 -0.900 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.259 0.833 -0.142 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.537 -1.297 3.192 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.573 -2.480 2.359 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.136 -0.807 2.584 1.00 0.00 H new ATOM 380 N ILE A 545 1.980 -2.507 -3.034 1.00 0.00 N ATOM 381 CA ILE A 545 2.881 -2.801 -4.142 1.00 0.00 C ATOM 382 C ILE A 545 2.296 -2.326 -5.467 1.00 0.00 C ATOM 383 O ILE A 545 3.025 -1.896 -6.362 1.00 0.00 O ATOM 384 CB ILE A 545 3.182 -4.309 -4.237 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.867 -4.796 -2.959 1.00 0.00 C ATOM 386 CG2 ILE A 545 4.050 -4.599 -5.453 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.996 -6.301 -2.878 1.00 0.00 C ATOM 0 H ILE A 545 1.529 -3.327 -2.628 1.00 0.00 H new ATOM 0 HA ILE A 545 3.809 -2.265 -3.945 1.00 0.00 H new ATOM 0 HB ILE A 545 2.240 -4.847 -4.349 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.860 -4.351 -2.896 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.303 -4.441 -2.096 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.255 -5.668 -5.507 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.528 -4.283 -6.356 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.990 -4.054 -5.368 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.491 -6.574 -1.946 1.00 0.00 H new ATOM 0 HD12 ILE A 545 3.005 -6.753 -2.909 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.586 -6.662 -3.721 1.00 0.00 H new ATOM 399 N HIS A 546 0.974 -2.406 -5.587 1.00 0.00 N ATOM 400 CA HIS A 546 0.290 -1.982 -6.803 1.00 0.00 C ATOM 401 C HIS A 546 0.222 -0.460 -6.886 1.00 0.00 C ATOM 402 O HIS A 546 0.518 0.127 -7.927 1.00 0.00 O ATOM 403 CB HIS A 546 -1.121 -2.570 -6.852 1.00 0.00 C ATOM 404 CG HIS A 546 -2.088 -1.743 -7.642 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.211 -1.833 -9.012 1.00 0.00 N ATOM 406 CD2 HIS A 546 -2.982 -0.807 -7.246 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.138 -0.987 -9.425 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.622 -0.353 -8.372 1.00 0.00 N ATOM 0 H HIS A 546 0.356 -2.760 -4.857 1.00 0.00 H new ATOM 0 HA HIS A 546 0.859 -2.350 -7.657 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.074 -3.570 -7.283 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.496 -2.679 -5.834 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.159 -0.479 -6.232 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.447 -0.839 -10.449 1.00 0.00 H new ATOM 0 HE2 HIS A 546 -4.353 0.358 -8.392 1.00 0.00 H new ATOM 416 N GLN A 547 -0.169 0.171 -5.784 1.00 0.00 N ATOM 417 CA GLN A 547 -0.276 1.624 -5.733 1.00 0.00 C ATOM 418 C GLN A 547 0.998 2.283 -6.252 1.00 0.00 C ATOM 419 O GLN A 547 1.000 3.463 -6.602 1.00 0.00 O ATOM 420 CB GLN A 547 -0.558 2.087 -4.303 1.00 0.00 C ATOM 421 CG GLN A 547 -1.996 1.866 -3.864 1.00 0.00 C ATOM 422 CD GLN A 547 -2.196 2.099 -2.379 1.00 0.00 C ATOM 423 OE1 GLN A 547 -1.239 2.337 -1.642 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.444 2.030 -1.931 1.00 0.00 N ATOM 0 H GLN A 547 -0.417 -0.301 -4.914 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.105 1.924 -6.374 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.107 1.557 -3.621 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.321 3.148 -4.220 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.650 2.535 -4.424 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.295 0.847 -4.111 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -4.208 1.830 -2.577 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.639 2.177 -0.941 1.00 0.00 H new ATOM 433 N ARG A 548 2.080 1.512 -6.297 1.00 0.00 N ATOM 434 CA ARG A 548 3.361 2.022 -6.771 1.00 0.00 C ATOM 435 C ARG A 548 3.240 2.557 -8.195 1.00 0.00 C ATOM 436 O ARG A 548 3.992 3.443 -8.601 1.00 0.00 O ATOM 437 CB ARG A 548 4.423 0.921 -6.717 1.00 0.00 C ATOM 438 CG ARG A 548 4.672 0.384 -5.317 1.00 0.00 C ATOM 439 CD ARG A 548 6.005 -0.342 -5.228 1.00 0.00 C ATOM 440 NE ARG A 548 6.257 -0.861 -3.887 1.00 0.00 N ATOM 441 CZ ARG A 548 6.527 -0.090 -2.839 1.00 0.00 C ATOM 442 NH1 ARG A 548 6.578 1.228 -2.977 1.00 0.00 N ATOM 443 NH2 ARG A 548 6.745 -0.637 -1.650 1.00 0.00 N ATOM 0 H ARG A 548 2.095 0.533 -6.011 1.00 0.00 H new ATOM 0 HA ARG A 548 3.662 2.841 -6.118 1.00 0.00 H new ATOM 0 HB2 ARG A 548 4.115 0.099 -7.363 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.358 1.310 -7.120 1.00 0.00 H new ATOM 0 HG2 ARG A 548 4.656 1.207 -4.602 1.00 0.00 H new ATOM 0 HG3 ARG A 548 3.867 -0.296 -5.038 1.00 0.00 H new ATOM 0 HD2 ARG A 548 6.018 -1.164 -5.943 1.00 0.00 H new ATOM 0 HD3 ARG A 548 6.808 0.339 -5.510 1.00 0.00 H new ATOM 0 HE ARG A 548 6.224 -1.871 -3.747 1.00 0.00 H new ATOM 0 HH11 ARG A 548 6.410 1.652 -3.889 1.00 0.00 H new ATOM 0 HH12 ARG A 548 6.785 1.818 -2.171 1.00 0.00 H new ATOM 0 HH21 ARG A 548 6.705 -1.650 -1.540 1.00 0.00 H new ATOM 0 HH22 ARG A 548 6.952 -0.044 -0.846 1.00 0.00 H new ATOM 457 N ILE A 549 2.290 2.012 -8.948 1.00 0.00 N ATOM 458 CA ILE A 549 2.071 2.436 -10.325 1.00 0.00 C ATOM 459 C ILE A 549 1.526 3.859 -10.383 1.00 0.00 C ATOM 460 O ILE A 549 1.766 4.588 -11.346 1.00 0.00 O ATOM 461 CB ILE A 549 1.094 1.495 -11.054 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.331 1.704 -10.538 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.520 0.045 -10.875 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.382 0.986 -11.356 1.00 0.00 C ATOM 0 H ILE A 549 1.660 1.276 -8.628 1.00 0.00 H new ATOM 0 HA ILE A 549 3.040 2.400 -10.824 1.00 0.00 H new ATOM 0 HB ILE A 549 1.114 1.730 -12.118 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.389 1.360 -9.505 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.554 2.771 -10.532 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.819 -0.607 -11.396 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.520 -0.094 -11.287 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.527 -0.204 -9.814 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.368 1.179 -10.932 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.352 1.347 -12.384 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.185 -0.086 -11.342 1.00 0.00 H new ATOM 476 N HIS A 550 0.794 4.249 -9.344 1.00 0.00 N ATOM 477 CA HIS A 550 0.217 5.587 -9.275 1.00 0.00 C ATOM 478 C HIS A 550 1.271 6.612 -8.867 1.00 0.00 C ATOM 479 O HIS A 550 1.461 7.626 -9.540 1.00 0.00 O ATOM 480 CB HIS A 550 -0.947 5.613 -8.285 1.00 0.00 C ATOM 481 CG HIS A 550 -2.056 4.670 -8.639 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.692 4.682 -9.863 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.639 3.681 -7.923 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.620 3.742 -9.883 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.608 3.120 -8.718 1.00 0.00 N ATOM 0 H HIS A 550 0.587 3.658 -8.539 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.154 5.848 -10.266 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.574 5.365 -7.291 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.346 6.626 -8.232 1.00 0.00 H new ATOM 0 HD1 HIS A 550 -2.479 5.317 -10.632 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.389 3.387 -6.914 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.277 3.520 -10.711 1.00 0.00 H new