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 -10:sc= -1.05 USER MOD Set 1.2: A 533 CYS SG : rot -55:sc= 0.194 USER MOD Set 1.3: A 546 HIS : no HD1:sc= -1.74 K(o=-3.2,f=-7.1!) USER MOD Set 1.4: A 550 HIS : no HD1:sc= -0.625 X(o=-3.2,f=-3.3) USER MOD Single : A 528 HIS : no HD1:sc= -4.67! C(o=-4.7!,f=-4.2!) USER MOD Single : A 531 ASN : amide:sc= -0.868 X(o=-0.87,f=-0.38) USER MOD Single : A 532 ASN : amide:sc= -0.182 K(o=-0.18,f=-1.2!) USER MOD Single : A 535 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 538 SER OG : rot 180:sc= -0.0118 USER MOD Single : A 540 LYS NZ :NH3+ -151:sc= -0.0359 (180deg=-0.954) USER MOD Single : A 541 SER OG : rot 180:sc= -0.0681 USER MOD Single : A 542 GLN : amide:sc= -1.21 K(o=-1.2,f=-2.4) USER MOD Single : A 547 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 527 -10.860 -6.180 1.324 1.00 0.00 N ATOM 104 CA LEU A 527 -10.006 -5.943 2.483 1.00 0.00 C ATOM 105 C LEU A 527 -9.175 -4.677 2.297 1.00 0.00 C ATOM 106 O LEU A 527 -9.109 -3.829 3.188 1.00 0.00 O ATOM 107 CB LEU A 527 -9.085 -7.142 2.716 1.00 0.00 C ATOM 108 CG LEU A 527 -9.701 -8.520 2.469 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.751 -9.618 2.921 1.00 0.00 C ATOM 110 CD2 LEU A 527 -11.038 -8.642 3.185 1.00 0.00 C ATOM 0 HA LEU A 527 -10.647 -5.810 3.355 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -8.213 -7.035 2.071 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.727 -7.105 3.745 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.872 -8.634 1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -9.206 -10.591 2.738 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.817 -9.543 2.364 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.548 -9.508 3.986 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -11.462 -9.629 2.998 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -10.891 -8.507 4.257 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.721 -7.878 2.814 1.00 0.00 H new ATOM 122 N HIS A 528 -8.545 -4.555 1.134 1.00 0.00 N ATOM 123 CA HIS A 528 -7.720 -3.391 0.829 1.00 0.00 C ATOM 124 C HIS A 528 -8.006 -2.876 -0.578 1.00 0.00 C ATOM 125 O HIS A 528 -7.551 -3.453 -1.564 1.00 0.00 O ATOM 126 CB HIS A 528 -6.238 -3.740 0.966 1.00 0.00 C ATOM 127 CG HIS A 528 -5.771 -3.827 2.386 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.160 -2.780 3.043 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.830 -4.845 3.277 1.00 0.00 C ATOM 130 CE1 HIS A 528 -4.862 -3.150 4.276 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.259 -4.399 4.443 1.00 0.00 N ATOM 0 H HIS A 528 -8.590 -5.248 0.387 1.00 0.00 H new ATOM 0 HA HIS A 528 -7.967 -2.604 1.542 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -6.051 -4.693 0.472 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.647 -2.988 0.443 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -6.248 -5.825 3.103 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.377 -2.536 5.020 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -5.158 -4.944 5.299 1.00 0.00 H new ATOM 139 N GLU A 529 -8.763 -1.786 -0.661 1.00 0.00 N ATOM 140 CA GLU A 529 -9.110 -1.195 -1.948 1.00 0.00 C ATOM 141 C GLU A 529 -8.214 0.001 -2.257 1.00 0.00 C ATOM 142 O GLU A 529 -7.795 0.727 -1.354 1.00 0.00 O ATOM 143 CB GLU A 529 -10.578 -0.761 -1.956 1.00 0.00 C ATOM 144 CG GLU A 529 -11.114 -0.454 -3.344 1.00 0.00 C ATOM 145 CD GLU A 529 -12.255 0.545 -3.320 1.00 0.00 C ATOM 146 OE1 GLU A 529 -11.984 1.753 -3.161 1.00 0.00 O ATOM 147 OE2 GLU A 529 -13.420 0.117 -3.460 1.00 0.00 O ATOM 0 H GLU A 529 -9.147 -1.295 0.147 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.957 -1.951 -2.719 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.184 -1.549 -1.508 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.690 0.123 -1.329 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.307 -0.063 -3.963 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -11.455 -1.378 -3.811 1.00 0.00 H new ATOM 154 N CYS A 530 -7.924 0.200 -3.538 1.00 0.00 N ATOM 155 CA CYS A 530 -7.077 1.306 -3.968 1.00 0.00 C ATOM 156 C CYS A 530 -7.898 2.579 -4.156 1.00 0.00 C ATOM 157 O CYS A 530 -8.810 2.625 -4.979 1.00 0.00 O ATOM 158 CB CYS A 530 -6.361 0.951 -5.273 1.00 0.00 C ATOM 159 SG CYS A 530 -4.934 2.018 -5.653 1.00 0.00 S ATOM 0 H CYS A 530 -8.263 -0.391 -4.297 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.334 1.485 -3.191 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -6.023 -0.084 -5.219 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.075 1.011 -6.094 1.00 0.00 H new ATOM 0 HG CYS A 530 -4.919 3.029 -4.836 1.00 0.00 H new ATOM 164 N ASN A 531 -7.566 3.610 -3.385 1.00 0.00 N ATOM 165 CA ASN A 531 -8.272 4.883 -3.466 1.00 0.00 C ATOM 166 C ASN A 531 -7.706 5.749 -4.587 1.00 0.00 C ATOM 167 O ASN A 531 -7.647 6.972 -4.471 1.00 0.00 O ATOM 168 CB ASN A 531 -8.176 5.628 -2.133 1.00 0.00 C ATOM 169 CG ASN A 531 -9.163 6.776 -2.041 1.00 0.00 C ATOM 170 OD1 ASN A 531 -10.354 6.569 -1.809 1.00 0.00 O ATOM 171 ND2 ASN A 531 -8.670 7.996 -2.223 1.00 0.00 N ATOM 0 H ASN A 531 -6.813 3.588 -2.698 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.320 4.676 -3.685 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -8.357 4.930 -1.316 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -7.164 6.012 -2.006 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -9.286 8.808 -2.173 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -7.676 8.121 -2.413 1.00 0.00 H new ATOM 178 N ASN A 532 -7.290 5.104 -5.673 1.00 0.00 N ATOM 179 CA ASN A 532 -6.729 5.815 -6.816 1.00 0.00 C ATOM 180 C ASN A 532 -7.390 5.365 -8.115 1.00 0.00 C ATOM 181 O ASN A 532 -7.845 6.187 -8.911 1.00 0.00 O ATOM 182 CB ASN A 532 -5.218 5.586 -6.893 1.00 0.00 C ATOM 183 CG ASN A 532 -4.435 6.631 -6.123 1.00 0.00 C ATOM 184 OD1 ASN A 532 -4.832 7.795 -6.053 1.00 0.00 O ATOM 185 ND2 ASN A 532 -3.314 6.220 -5.540 1.00 0.00 N ATOM 0 H ASN A 532 -7.331 4.091 -5.785 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.922 6.879 -6.681 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.983 4.597 -6.500 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.904 5.597 -7.937 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -2.745 6.878 -5.008 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -3.023 5.246 -5.624 1.00 0.00 H new ATOM 192 N CYS A 533 -7.440 4.054 -8.323 1.00 0.00 N ATOM 193 CA CYS A 533 -8.045 3.492 -9.525 1.00 0.00 C ATOM 194 C CYS A 533 -9.343 2.762 -9.190 1.00 0.00 C ATOM 195 O CYS A 533 -10.367 2.966 -9.840 1.00 0.00 O ATOM 196 CB CYS A 533 -7.071 2.534 -10.212 1.00 0.00 C ATOM 197 SG CYS A 533 -6.531 1.144 -9.164 1.00 0.00 S ATOM 0 H CYS A 533 -7.069 3.360 -7.674 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.275 4.313 -10.204 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.543 2.136 -11.110 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.193 3.094 -10.534 1.00 0.00 H new ATOM 0 HG CYS A 533 -6.032 1.605 -8.055 1.00 0.00 H new ATOM 202 N GLY A 534 -9.290 1.910 -8.170 1.00 0.00 N ATOM 203 CA GLY A 534 -10.467 1.163 -7.767 1.00 0.00 C ATOM 204 C GLY A 534 -10.219 -0.332 -7.726 1.00 0.00 C ATOM 205 O GLY A 534 -11.105 -1.125 -8.045 1.00 0.00 O ATOM 0 H GLY A 534 -8.454 1.724 -7.616 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.789 1.502 -6.782 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.282 1.374 -8.459 1.00 0.00 H new ATOM 209 N LYS A 535 -9.010 -0.718 -7.334 1.00 0.00 N ATOM 210 CA LYS A 535 -8.646 -2.128 -7.253 1.00 0.00 C ATOM 211 C LYS A 535 -8.785 -2.644 -5.824 1.00 0.00 C ATOM 212 O LYS A 535 -9.096 -1.885 -4.907 1.00 0.00 O ATOM 213 CB LYS A 535 -7.211 -2.335 -7.744 1.00 0.00 C ATOM 214 CG LYS A 535 -7.113 -2.614 -9.233 1.00 0.00 C ATOM 215 CD LYS A 535 -5.834 -3.360 -9.577 1.00 0.00 C ATOM 216 CE LYS A 535 -5.902 -4.815 -9.138 1.00 0.00 C ATOM 217 NZ LYS A 535 -4.817 -5.630 -9.750 1.00 0.00 N ATOM 0 H LYS A 535 -8.265 -0.074 -7.067 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.327 -2.691 -7.892 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.624 -1.447 -7.510 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.765 -3.166 -7.197 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -7.975 -3.201 -9.552 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.146 -1.674 -9.783 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -5.661 -3.311 -10.652 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -4.986 -2.873 -9.095 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -5.829 -4.870 -8.052 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -6.870 -5.233 -9.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -4.898 -6.615 -9.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -4.901 -5.598 -10.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -3.893 -5.247 -9.466 1.00 0.00 H new ATOM 231 N ALA A 536 -8.552 -3.940 -5.643 1.00 0.00 N ATOM 232 CA ALA A 536 -8.648 -4.557 -4.326 1.00 0.00 C ATOM 233 C ALA A 536 -7.619 -5.671 -4.165 1.00 0.00 C ATOM 234 O ALA A 536 -7.408 -6.471 -5.076 1.00 0.00 O ATOM 235 CB ALA A 536 -10.052 -5.095 -4.096 1.00 0.00 C ATOM 0 H ALA A 536 -8.295 -4.583 -6.392 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.437 -3.793 -3.578 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.109 -5.553 -3.109 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -10.770 -4.277 -4.159 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.285 -5.841 -4.856 1.00 0.00 H new ATOM 241 N PHE A 537 -6.980 -5.716 -3.000 1.00 0.00 N ATOM 242 CA PHE A 537 -5.971 -6.731 -2.720 1.00 0.00 C ATOM 243 C PHE A 537 -6.171 -7.327 -1.330 1.00 0.00 C ATOM 244 O PHE A 537 -5.792 -6.726 -0.325 1.00 0.00 O ATOM 245 CB PHE A 537 -4.568 -6.131 -2.834 1.00 0.00 C ATOM 246 CG PHE A 537 -4.333 -5.396 -4.123 1.00 0.00 C ATOM 247 CD1 PHE A 537 -4.914 -4.158 -4.346 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.530 -5.943 -5.111 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.700 -3.481 -5.531 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.312 -5.270 -6.298 1.00 0.00 C ATOM 251 CZ PHE A 537 -3.897 -4.036 -6.508 1.00 0.00 C ATOM 0 H PHE A 537 -7.143 -5.061 -2.235 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.078 -7.528 -3.456 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.405 -5.448 -2.001 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -3.832 -6.929 -2.741 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.541 -3.717 -3.585 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.069 -6.907 -4.951 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.161 -2.518 -5.693 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -2.685 -5.708 -7.061 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.727 -3.507 -7.434 1.00 0.00 H new ATOM 261 N SER A 538 -6.768 -8.514 -1.282 1.00 0.00 N ATOM 262 CA SER A 538 -7.022 -9.190 -0.015 1.00 0.00 C ATOM 263 C SER A 538 -5.878 -8.956 0.965 1.00 0.00 C ATOM 264 O SER A 538 -6.081 -8.928 2.179 1.00 0.00 O ATOM 265 CB SER A 538 -7.214 -10.691 -0.244 1.00 0.00 C ATOM 266 OG SER A 538 -6.915 -11.428 0.929 1.00 0.00 O ATOM 0 H SER A 538 -7.084 -9.027 -2.105 1.00 0.00 H new ATOM 0 HA SER A 538 -7.934 -8.775 0.414 1.00 0.00 H new ATOM 0 HB2 SER A 538 -8.242 -10.887 -0.548 1.00 0.00 H new ATOM 0 HB3 SER A 538 -6.571 -11.023 -1.060 1.00 0.00 H new ATOM 0 HG SER A 538 -7.047 -12.384 0.757 1.00 0.00 H new ATOM 272 N PHE A 539 -4.673 -8.787 0.430 1.00 0.00 N ATOM 273 CA PHE A 539 -3.494 -8.556 1.257 1.00 0.00 C ATOM 274 C PHE A 539 -3.098 -7.082 1.238 1.00 0.00 C ATOM 275 O PHE A 539 -3.100 -6.440 0.188 1.00 0.00 O ATOM 276 CB PHE A 539 -2.327 -9.416 0.769 1.00 0.00 C ATOM 277 CG PHE A 539 -2.339 -10.812 1.323 1.00 0.00 C ATOM 278 CD1 PHE A 539 -3.422 -11.648 1.106 1.00 0.00 C ATOM 279 CD2 PHE A 539 -1.267 -11.289 2.060 1.00 0.00 C ATOM 280 CE1 PHE A 539 -3.436 -12.933 1.615 1.00 0.00 C ATOM 281 CE2 PHE A 539 -1.275 -12.573 2.571 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.361 -13.396 2.347 1.00 0.00 C ATOM 0 H PHE A 539 -4.487 -8.806 -0.573 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.738 -8.836 2.282 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.353 -9.465 -0.320 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.390 -8.932 1.044 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -4.265 -11.292 0.533 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -0.415 -10.650 2.237 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -4.287 -13.574 1.440 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -0.433 -12.932 3.145 1.00 0.00 H new ATOM 0 HZ PHE A 539 -2.369 -14.400 2.744 1.00 0.00 H new ATOM 292 N LYS A 540 -2.758 -6.552 2.408 1.00 0.00 N ATOM 293 CA LYS A 540 -2.358 -5.156 2.529 1.00 0.00 C ATOM 294 C LYS A 540 -1.098 -4.878 1.715 1.00 0.00 C ATOM 295 O LYS A 540 -1.121 -4.095 0.765 1.00 0.00 O ATOM 296 CB LYS A 540 -2.118 -4.797 3.997 1.00 0.00 C ATOM 297 CG LYS A 540 -1.746 -3.341 4.215 1.00 0.00 C ATOM 298 CD LYS A 540 -1.411 -3.063 5.671 1.00 0.00 C ATOM 299 CE LYS A 540 0.066 -3.285 5.955 1.00 0.00 C ATOM 300 NZ LYS A 540 0.353 -4.698 6.326 1.00 0.00 N ATOM 0 H LYS A 540 -2.752 -7.070 3.287 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.166 -4.538 2.138 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -3.018 -5.023 4.569 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.323 -5.429 4.391 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.891 -3.085 3.589 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.572 -2.703 3.903 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -1.680 -2.036 5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -2.007 -3.711 6.313 1.00 0.00 H new ATOM 0 HE2 LYS A 540 0.650 -3.015 5.075 1.00 0.00 H new ATOM 0 HE3 LYS A 540 0.384 -2.626 6.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 1.179 -4.730 6.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 -0.471 -5.103 6.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 0.552 -5.249 5.467 1.00 0.00 H new ATOM 314 N SER A 541 0.000 -5.526 2.092 1.00 0.00 N ATOM 315 CA SER A 541 1.270 -5.347 1.398 1.00 0.00 C ATOM 316 C SER A 541 1.061 -5.302 -0.113 1.00 0.00 C ATOM 317 O SER A 541 1.576 -4.416 -0.795 1.00 0.00 O ATOM 318 CB SER A 541 2.236 -6.477 1.758 1.00 0.00 C ATOM 319 OG SER A 541 1.712 -7.737 1.374 1.00 0.00 O ATOM 0 H SER A 541 0.035 -6.180 2.874 1.00 0.00 H new ATOM 0 HA SER A 541 1.700 -4.397 1.716 1.00 0.00 H new ATOM 0 HB2 SER A 541 3.194 -6.312 1.264 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.425 -6.470 2.831 1.00 0.00 H new ATOM 0 HG SER A 541 2.349 -8.443 1.613 1.00 0.00 H new ATOM 325 N GLN A 542 0.303 -6.265 -0.628 1.00 0.00 N ATOM 326 CA GLN A 542 0.027 -6.336 -2.058 1.00 0.00 C ATOM 327 C GLN A 542 -0.456 -4.990 -2.587 1.00 0.00 C ATOM 328 O GLN A 542 0.181 -4.385 -3.451 1.00 0.00 O ATOM 329 CB GLN A 542 -1.018 -7.415 -2.344 1.00 0.00 C ATOM 330 CG GLN A 542 -0.550 -8.821 -2.006 1.00 0.00 C ATOM 331 CD GLN A 542 -1.445 -9.893 -2.597 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.474 -9.593 -3.202 1.00 0.00 O ATOM 333 NE2 GLN A 542 -1.057 -11.151 -2.423 1.00 0.00 N ATOM 0 H GLN A 542 -0.130 -7.006 -0.077 1.00 0.00 H new ATOM 0 HA GLN A 542 0.955 -6.594 -2.569 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -1.921 -7.195 -1.774 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.290 -7.375 -3.399 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.467 -8.959 -2.373 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.516 -8.938 -0.923 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -0.196 -11.354 -1.915 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -1.620 -11.915 -2.798 1.00 0.00 H new ATOM 342 N LEU A 543 -1.586 -4.526 -2.065 1.00 0.00 N ATOM 343 CA LEU A 543 -2.156 -3.251 -2.485 1.00 0.00 C ATOM 344 C LEU A 543 -1.078 -2.174 -2.568 1.00 0.00 C ATOM 345 O LEU A 543 -0.996 -1.439 -3.553 1.00 0.00 O ATOM 346 CB LEU A 543 -3.254 -2.815 -1.513 1.00 0.00 C ATOM 347 CG LEU A 543 -3.764 -1.383 -1.675 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.458 -1.212 -3.017 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.706 -1.021 -0.536 1.00 0.00 C ATOM 0 H LEU A 543 -2.126 -5.014 -1.350 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.589 -3.384 -3.476 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.099 -3.495 -1.622 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.879 -2.933 -0.496 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.909 -0.707 -1.643 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.814 -0.186 -3.114 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.755 -1.430 -3.821 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.303 -1.897 -3.079 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -5.059 0.002 -0.667 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.557 -1.702 -0.537 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -4.177 -1.103 0.414 1.00 0.00 H new ATOM 361 N ILE A 544 -0.254 -2.088 -1.530 1.00 0.00 N ATOM 362 CA ILE A 544 0.821 -1.104 -1.487 1.00 0.00 C ATOM 363 C ILE A 544 1.752 -1.255 -2.685 1.00 0.00 C ATOM 364 O ILE A 544 2.214 -0.265 -3.253 1.00 0.00 O ATOM 365 CB ILE A 544 1.644 -1.225 -0.192 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.731 -1.115 1.031 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.726 -0.156 -0.150 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.406 -1.507 2.327 1.00 0.00 C ATOM 0 H ILE A 544 -0.310 -2.688 -0.707 1.00 0.00 H new ATOM 0 HA ILE A 544 0.351 -0.121 -1.517 1.00 0.00 H new ATOM 0 HB ILE A 544 2.126 -2.203 -0.175 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.371 -0.090 1.114 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.143 -1.749 0.880 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.299 -0.255 0.772 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.391 -0.277 -1.005 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.264 0.831 -0.186 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.700 -1.405 3.151 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.742 -2.542 2.264 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.264 -0.857 2.502 1.00 0.00 H new ATOM 380 N ILE A 545 2.023 -2.500 -3.064 1.00 0.00 N ATOM 381 CA ILE A 545 2.897 -2.780 -4.196 1.00 0.00 C ATOM 382 C ILE A 545 2.280 -2.289 -5.501 1.00 0.00 C ATOM 383 O ILE A 545 2.980 -1.780 -6.378 1.00 0.00 O ATOM 384 CB ILE A 545 3.196 -4.286 -4.317 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.886 -4.794 -3.049 1.00 0.00 C ATOM 386 CG2 ILE A 545 4.058 -4.558 -5.541 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.930 -6.303 -2.949 1.00 0.00 C ATOM 0 H ILE A 545 1.650 -3.330 -2.604 1.00 0.00 H new ATOM 0 HA ILE A 545 3.830 -2.246 -4.014 1.00 0.00 H new ATOM 0 HB ILE A 545 2.254 -4.821 -4.435 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.904 -4.406 -3.019 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.367 -4.395 -2.178 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.261 -5.627 -5.613 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.533 -4.227 -6.437 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.999 -4.015 -5.451 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.433 -6.592 -2.026 1.00 0.00 H new ATOM 0 HD12 ILE A 545 2.914 -6.697 -2.947 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.475 -6.708 -3.801 1.00 0.00 H new ATOM 399 N HIS A 546 0.966 -2.444 -5.624 1.00 0.00 N ATOM 400 CA HIS A 546 0.254 -2.015 -6.822 1.00 0.00 C ATOM 401 C HIS A 546 0.230 -0.492 -6.923 1.00 0.00 C ATOM 402 O HIS A 546 0.588 0.075 -7.954 1.00 0.00 O ATOM 403 CB HIS A 546 -1.175 -2.559 -6.814 1.00 0.00 C ATOM 404 CG HIS A 546 -2.143 -1.712 -7.581 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.263 -1.760 -8.954 1.00 0.00 N ATOM 406 CD2 HIS A 546 -3.042 -0.792 -7.159 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.192 -0.906 -9.343 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.681 -0.305 -8.273 1.00 0.00 N ATOM 0 H HIS A 546 0.372 -2.864 -4.908 1.00 0.00 H new ATOM 0 HA HIS A 546 0.781 -2.412 -7.690 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.174 -3.565 -7.233 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.517 -2.644 -5.782 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.223 -0.496 -6.136 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.500 -0.729 -10.363 1.00 0.00 H new ATOM 0 HE2 HIS A 546 -4.414 0.405 -8.274 1.00 0.00 H new ATOM 416 N GLN A 547 -0.195 0.161 -5.846 1.00 0.00 N ATOM 417 CA GLN A 547 -0.267 1.617 -5.815 1.00 0.00 C ATOM 418 C GLN A 547 1.005 2.237 -6.385 1.00 0.00 C ATOM 419 O GLN A 547 0.999 3.380 -6.842 1.00 0.00 O ATOM 420 CB GLN A 547 -0.491 2.107 -4.384 1.00 0.00 C ATOM 421 CG GLN A 547 -1.926 1.952 -3.905 1.00 0.00 C ATOM 422 CD GLN A 547 -2.066 2.150 -2.409 1.00 0.00 C ATOM 423 OE1 GLN A 547 -1.074 2.304 -1.696 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.303 2.148 -1.925 1.00 0.00 N ATOM 0 H GLN A 547 -0.494 -0.295 -4.984 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.109 1.928 -6.433 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.169 1.557 -3.713 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.207 3.157 -4.320 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.558 2.673 -4.424 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.289 0.959 -4.172 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -4.096 2.017 -2.553 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.460 2.278 -0.925 1.00 0.00 H new ATOM 433 N ARG A 548 2.094 1.476 -6.352 1.00 0.00 N ATOM 434 CA ARG A 548 3.374 1.951 -6.864 1.00 0.00 C ATOM 435 C ARG A 548 3.217 2.534 -8.265 1.00 0.00 C ATOM 436 O ARG A 548 3.914 3.479 -8.636 1.00 0.00 O ATOM 437 CB ARG A 548 4.394 0.811 -6.885 1.00 0.00 C ATOM 438 CG ARG A 548 4.734 0.272 -5.506 1.00 0.00 C ATOM 439 CD ARG A 548 5.835 -0.775 -5.572 1.00 0.00 C ATOM 440 NE ARG A 548 7.165 -0.174 -5.520 1.00 0.00 N ATOM 441 CZ ARG A 548 8.292 -0.875 -5.588 1.00 0.00 C ATOM 442 NH1 ARG A 548 8.249 -2.194 -5.710 1.00 0.00 N ATOM 443 NH2 ARG A 548 9.464 -0.256 -5.534 1.00 0.00 N ATOM 0 H ARG A 548 2.116 0.528 -5.976 1.00 0.00 H new ATOM 0 HA ARG A 548 3.733 2.738 -6.200 1.00 0.00 H new ATOM 0 HB2 ARG A 548 4.005 -0.002 -7.498 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.308 1.162 -7.364 1.00 0.00 H new ATOM 0 HG2 ARG A 548 5.049 1.092 -4.861 1.00 0.00 H new ATOM 0 HG3 ARG A 548 3.843 -0.164 -5.055 1.00 0.00 H new ATOM 0 HD2 ARG A 548 5.720 -1.474 -4.744 1.00 0.00 H new ATOM 0 HD3 ARG A 548 5.733 -1.351 -6.492 1.00 0.00 H new ATOM 0 HE ARG A 548 7.233 0.839 -5.426 1.00 0.00 H new ATOM 0 HH11 ARG A 548 7.350 -2.673 -5.752 1.00 0.00 H new ATOM 0 HH12 ARG A 548 9.115 -2.730 -5.762 1.00 0.00 H new ATOM 0 HH21 ARG A 548 9.501 0.759 -5.440 1.00 0.00 H new ATOM 0 HH22 ARG A 548 10.328 -0.795 -5.586 1.00 0.00 H new ATOM 457 N ILE A 549 2.299 1.964 -9.038 1.00 0.00 N ATOM 458 CA ILE A 549 2.051 2.428 -10.397 1.00 0.00 C ATOM 459 C ILE A 549 1.543 3.866 -10.403 1.00 0.00 C ATOM 460 O ILE A 549 1.802 4.623 -11.340 1.00 0.00 O ATOM 461 CB ILE A 549 1.028 1.531 -11.120 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.371 1.745 -10.538 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.436 0.070 -11.012 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.466 1.071 -11.335 1.00 0.00 C ATOM 0 H ILE A 549 1.715 1.180 -8.746 1.00 0.00 H new ATOM 0 HA ILE A 549 3.003 2.379 -10.926 1.00 0.00 H new ATOM 0 HB ILE A 549 1.007 1.805 -12.175 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.392 1.368 -9.516 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.575 2.815 -10.487 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.704 -0.551 -11.527 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.416 -0.069 -11.469 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.481 -0.218 -9.962 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.430 1.265 -10.865 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.472 1.465 -12.351 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.286 -0.004 -11.364 1.00 0.00 H new ATOM 476 N HIS A 550 0.821 4.237 -9.351 1.00 0.00 N ATOM 477 CA HIS A 550 0.279 5.586 -9.234 1.00 0.00 C ATOM 478 C HIS A 550 1.364 6.573 -8.814 1.00 0.00 C ATOM 479 O HIS A 550 1.615 7.565 -9.500 1.00 0.00 O ATOM 480 CB HIS A 550 -0.868 5.612 -8.223 1.00 0.00 C ATOM 481 CG HIS A 550 -2.024 4.739 -8.606 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.684 4.851 -9.812 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.635 3.734 -7.936 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.652 3.954 -9.866 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.644 3.263 -8.740 1.00 0.00 N ATOM 0 H HIS A 550 0.598 3.623 -8.568 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.101 5.884 -10.211 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.491 5.296 -7.250 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.219 6.638 -8.111 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.377 3.370 -6.952 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.334 3.810 -10.691 1.00 0.00 H new ATOM 0 HE2 HIS A 550 -4.283 2.503 -8.506 1.00 0.00 H new