USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 496 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 24 THR OG1 : rot 122:sc= 1.3 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 0.276 K(o=1.6,f=-8.3!) USER MOD Single : A 10 TYR OH : rot 170:sc= 1.23 USER MOD Single : A 11 THR OG1 : rot 160:sc= -1.06 USER MOD Single : A 16 HIS : no HD1:sc= -5.55! C(o=-5.5!,f=-7.7!) USER MOD Single : A 18 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00608) USER MOD Single : A 26 GLN :FLIP amide:sc= -2.97! C(o=-5.1!,f=-3!) USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-0.62,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.509 K(o=-0.51,f=-1.4) USER MOD Single : A 41 THR OG1 : rot -75:sc= 1.6 USER MOD Single : A 42 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0175) USER MOD Single : A 43 LYS NZ :NH3+ 165:sc= -0.0691 (180deg=-0.333) USER MOD Single : A 44 LYS NZ :NH3+ -167:sc= -0.0396 (180deg=-0.3) USER MOD Single : A 46 SER OG : rot 40:sc= 0.152 USER MOD Single : A 50 ASN :FLIP amide:sc= -7! C(o=-11!,f=-7!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN :FLIP amide:sc= -4.39! C(o=-8.6!,f=-4.4!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0614 USER MOD Single : A 57 LYS NZ :NH3+ -129:sc= 1.24 (180deg=0.255) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot -63:sc= 0.0486 USER MOD ----------------------------------------------------------------- ATOM 70 N CYS A 6 9.708 -3.164 4.461 1.00 0.00 N ATOM 71 CA CYS A 6 8.695 -3.927 3.754 1.00 0.00 C ATOM 72 C CYS A 6 8.594 -5.379 4.230 1.00 0.00 C ATOM 73 O CYS A 6 9.586 -5.987 4.620 1.00 0.00 O ATOM 74 CB CYS A 6 9.028 -3.868 2.265 1.00 0.00 C ATOM 75 SG CYS A 6 8.801 -2.209 1.552 1.00 0.00 S ATOM 0 HA CYS A 6 7.719 -3.486 3.958 1.00 0.00 H new ATOM 0 HB2 CYS A 6 10.061 -4.183 2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.398 -4.577 1.729 1.00 0.00 H new ATOM 80 N CYS A 7 7.370 -5.910 4.185 1.00 0.00 N ATOM 81 CA CYS A 7 7.068 -7.269 4.639 1.00 0.00 C ATOM 82 C CYS A 7 8.029 -8.298 4.060 1.00 0.00 C ATOM 83 O CYS A 7 8.135 -8.434 2.844 1.00 0.00 O ATOM 84 CB CYS A 7 5.646 -7.652 4.228 1.00 0.00 C ATOM 85 SG CYS A 7 4.350 -6.541 4.860 1.00 0.00 S ATOM 0 H CYS A 7 6.557 -5.407 3.831 1.00 0.00 H new ATOM 0 HA CYS A 7 7.173 -7.271 5.724 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.589 -7.673 3.140 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.441 -8.664 4.577 1.00 0.00 H new ATOM 90 N LEU A 8 8.706 -9.030 4.938 1.00 0.00 N ATOM 91 CA LEU A 8 9.615 -10.092 4.514 1.00 0.00 C ATOM 92 C LEU A 8 8.839 -11.215 3.828 1.00 0.00 C ATOM 93 O LEU A 8 9.386 -11.963 3.020 1.00 0.00 O ATOM 94 CB LEU A 8 10.378 -10.645 5.719 1.00 0.00 C ATOM 95 CG LEU A 8 11.168 -9.607 6.517 1.00 0.00 C ATOM 96 CD1 LEU A 8 11.783 -10.245 7.753 1.00 0.00 C ATOM 97 CD2 LEU A 8 12.240 -8.967 5.643 1.00 0.00 C ATOM 0 H LEU A 8 8.643 -8.908 5.949 1.00 0.00 H new ATOM 0 HA LEU A 8 10.328 -9.674 3.803 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.668 -11.131 6.388 1.00 0.00 H new ATOM 0 HB3 LEU A 8 11.067 -11.415 5.371 1.00 0.00 H new ATOM 0 HG LEU A 8 10.485 -8.823 6.844 1.00 0.00 H new ATOM 0 HD11 LEU A 8 12.342 -9.493 8.310 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.993 -10.652 8.384 1.00 0.00 H new ATOM 0 HD13 LEU A 8 12.456 -11.048 7.452 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.793 -8.231 6.226 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.925 -9.736 5.286 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.770 -8.476 4.791 1.00 0.00 H new ATOM 109 N GLY A 9 7.560 -11.323 4.166 1.00 0.00 N ATOM 110 CA GLY A 9 6.710 -12.325 3.563 1.00 0.00 C ATOM 111 C GLY A 9 5.362 -11.765 3.168 1.00 0.00 C ATOM 112 O GLY A 9 4.733 -11.038 3.940 1.00 0.00 O ATOM 0 H GLY A 9 7.096 -10.728 4.853 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.203 -12.736 2.682 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.569 -13.149 4.263 1.00 0.00 H new ATOM 116 N TYR A 10 4.919 -12.100 1.971 1.00 0.00 N ATOM 117 CA TYR A 10 3.634 -11.636 1.469 1.00 0.00 C ATOM 118 C TYR A 10 2.535 -12.656 1.787 1.00 0.00 C ATOM 119 O TYR A 10 2.808 -13.714 2.352 1.00 0.00 O ATOM 120 CB TYR A 10 3.703 -11.413 -0.039 1.00 0.00 C ATOM 121 CG TYR A 10 4.688 -10.362 -0.501 1.00 0.00 C ATOM 122 CD1 TYR A 10 6.053 -10.599 -0.462 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.248 -9.140 -1.003 1.00 0.00 C ATOM 124 CE1 TYR A 10 6.958 -9.653 -0.902 1.00 0.00 C ATOM 125 CE2 TYR A 10 5.147 -8.192 -1.451 1.00 0.00 C ATOM 126 CZ TYR A 10 6.500 -8.454 -1.398 1.00 0.00 C ATOM 127 OH TYR A 10 7.393 -7.509 -1.846 1.00 0.00 O ATOM 0 H TYR A 10 5.433 -12.696 1.322 1.00 0.00 H new ATOM 0 HA TYR A 10 3.396 -10.692 1.960 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.958 -12.359 -0.517 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.710 -11.135 -0.393 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.416 -11.542 -0.080 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.189 -8.931 -1.043 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.018 -9.853 -0.857 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.792 -7.250 -1.841 1.00 0.00 H new ATOM 0 HH TYR A 10 6.908 -6.794 -2.308 1.00 0.00 H new ATOM 137 N THR A 11 1.298 -12.345 1.413 1.00 0.00 N ATOM 138 CA THR A 11 0.173 -13.224 1.711 1.00 0.00 C ATOM 139 C THR A 11 -0.640 -13.560 0.446 1.00 0.00 C ATOM 140 O THR A 11 -1.014 -12.675 -0.333 1.00 0.00 O ATOM 141 CB THR A 11 -0.740 -12.580 2.783 1.00 0.00 C ATOM 142 OG1 THR A 11 -1.550 -13.575 3.418 1.00 0.00 O ATOM 143 CG2 THR A 11 -1.634 -11.508 2.191 1.00 0.00 C ATOM 0 H THR A 11 1.050 -11.496 0.906 1.00 0.00 H new ATOM 0 HA THR A 11 0.577 -14.159 2.100 1.00 0.00 H new ATOM 0 HB THR A 11 -0.087 -12.114 3.521 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.871 -13.235 4.279 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.259 -11.081 2.976 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.019 -10.724 1.750 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.268 -11.947 1.421 1.00 0.00 H new ATOM 151 N ASP A 12 -0.904 -14.846 0.244 1.00 0.00 N ATOM 152 CA ASP A 12 -1.723 -15.289 -0.875 1.00 0.00 C ATOM 153 C ASP A 12 -3.137 -15.530 -0.375 1.00 0.00 C ATOM 154 O ASP A 12 -3.568 -16.662 -0.158 1.00 0.00 O ATOM 155 CB ASP A 12 -1.158 -16.555 -1.536 1.00 0.00 C ATOM 156 CG ASP A 12 -1.887 -16.921 -2.824 1.00 0.00 C ATOM 157 OD1 ASP A 12 -3.003 -17.475 -2.749 1.00 0.00 O ATOM 158 OD2 ASP A 12 -1.344 -16.667 -3.919 1.00 0.00 O ATOM 0 H ASP A 12 -0.562 -15.599 0.841 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.723 -14.512 -1.639 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.100 -16.406 -1.752 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.226 -17.387 -0.835 1.00 0.00 H new ATOM 163 N ARG A 13 -3.811 -14.434 -0.099 1.00 0.00 N ATOM 164 CA ARG A 13 -5.199 -14.458 0.331 1.00 0.00 C ATOM 165 C ARG A 13 -6.102 -14.032 -0.812 1.00 0.00 C ATOM 166 O ARG A 13 -5.634 -13.768 -1.911 1.00 0.00 O ATOM 167 CB ARG A 13 -5.418 -13.468 1.473 1.00 0.00 C ATOM 168 CG ARG A 13 -4.507 -13.648 2.674 1.00 0.00 C ATOM 169 CD ARG A 13 -4.909 -14.835 3.530 1.00 0.00 C ATOM 170 NE ARG A 13 -4.324 -14.752 4.868 1.00 0.00 N ATOM 171 CZ ARG A 13 -4.952 -15.124 5.981 1.00 0.00 C ATOM 172 NH1 ARG A 13 -6.145 -15.713 5.917 1.00 0.00 N ATOM 173 NH2 ARG A 13 -4.372 -14.927 7.161 1.00 0.00 N ATOM 0 H ARG A 13 -3.414 -13.497 -0.166 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.432 -15.473 0.654 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.286 -12.458 1.086 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.452 -13.548 1.808 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.481 -13.781 2.332 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.526 -12.743 3.281 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.995 -14.877 3.608 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.588 -15.758 3.048 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.376 -14.386 4.953 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.583 -15.881 5.011 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.621 -15.996 6.774 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.450 -14.493 7.210 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.849 -15.210 8.017 1.00 0.00 H new ATOM 187 N ILE A 14 -7.396 -13.990 -0.541 1.00 0.00 N ATOM 188 CA ILE A 14 -8.341 -13.257 -1.369 1.00 0.00 C ATOM 189 C ILE A 14 -9.132 -12.312 -0.470 1.00 0.00 C ATOM 190 O ILE A 14 -10.171 -12.671 0.085 1.00 0.00 O ATOM 191 CB ILE A 14 -9.299 -14.183 -2.163 1.00 0.00 C ATOM 192 CG1 ILE A 14 -8.555 -14.903 -3.293 1.00 0.00 C ATOM 193 CG2 ILE A 14 -10.474 -13.395 -2.736 1.00 0.00 C ATOM 194 CD1 ILE A 14 -8.295 -14.029 -4.502 1.00 0.00 C ATOM 0 H ILE A 14 -7.821 -14.462 0.257 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.778 -12.700 -2.118 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.685 -14.928 -1.467 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.603 -15.273 -2.912 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.135 -15.773 -3.602 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -11.130 -14.069 -3.288 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -11.032 -12.931 -1.923 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.101 -12.622 -3.407 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.765 -14.605 -5.260 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -9.244 -13.679 -4.909 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.689 -13.172 -4.208 1.00 0.00 H new ATOM 206 N LEU A 15 -8.589 -11.128 -0.274 1.00 0.00 N ATOM 207 CA LEU A 15 -9.217 -10.127 0.573 1.00 0.00 C ATOM 208 C LEU A 15 -9.947 -9.125 -0.295 1.00 0.00 C ATOM 209 O LEU A 15 -9.726 -9.073 -1.495 1.00 0.00 O ATOM 210 CB LEU A 15 -8.169 -9.443 1.446 1.00 0.00 C ATOM 211 CG LEU A 15 -7.495 -10.363 2.456 1.00 0.00 C ATOM 212 CD1 LEU A 15 -5.990 -10.307 2.285 1.00 0.00 C ATOM 213 CD2 LEU A 15 -7.899 -9.982 3.865 1.00 0.00 C ATOM 0 H LEU A 15 -7.707 -10.831 -0.692 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.939 -10.605 1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.405 -9.008 0.802 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.641 -8.619 1.981 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.821 -11.388 2.279 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.516 -10.968 3.011 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.726 -10.627 1.277 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.644 -9.286 2.444 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.410 -10.648 4.576 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.598 -8.954 4.064 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.980 -10.070 3.970 1.00 0.00 H new ATOM 225 N HIS A 16 -10.856 -8.366 0.278 1.00 0.00 N ATOM 226 CA HIS A 16 -11.702 -7.501 -0.528 1.00 0.00 C ATOM 227 C HIS A 16 -11.778 -6.100 0.031 1.00 0.00 C ATOM 228 O HIS A 16 -11.427 -5.873 1.183 1.00 0.00 O ATOM 229 CB HIS A 16 -13.113 -8.061 -0.584 1.00 0.00 C ATOM 230 CG HIS A 16 -13.223 -9.396 -1.219 1.00 0.00 C ATOM 231 ND1 HIS A 16 -14.358 -10.143 -1.127 1.00 0.00 N ATOM 232 CD2 HIS A 16 -12.360 -10.102 -1.988 1.00 0.00 C ATOM 233 CE1 HIS A 16 -14.207 -11.249 -1.797 1.00 0.00 C ATOM 234 NE2 HIS A 16 -13.005 -11.262 -2.343 1.00 0.00 N ATOM 0 H HIS A 16 -11.030 -8.327 1.282 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.257 -7.461 -1.522 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.506 -8.123 0.431 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.746 -7.361 -1.129 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.359 -9.810 -2.268 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -14.946 -12.031 -1.891 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -12.621 -12.005 -2.927 1.00 0.00 H new ATOM 243 N PRO A 17 -12.307 -5.151 -0.766 1.00 0.00 N ATOM 244 CA PRO A 17 -12.706 -3.839 -0.260 1.00 0.00 C ATOM 245 C PRO A 17 -13.797 -4.024 0.786 1.00 0.00 C ATOM 246 O PRO A 17 -14.003 -3.182 1.658 1.00 0.00 O ATOM 247 CB PRO A 17 -13.249 -3.102 -1.494 1.00 0.00 C ATOM 248 CG PRO A 17 -13.538 -4.172 -2.492 1.00 0.00 C ATOM 249 CD PRO A 17 -12.565 -5.283 -2.210 1.00 0.00 C ATOM 0 HA PRO A 17 -11.892 -3.288 0.212 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -14.149 -2.537 -1.251 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -12.520 -2.390 -1.880 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -14.566 -4.522 -2.400 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -13.418 -3.798 -3.509 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -12.986 -6.258 -2.456 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -11.651 -5.174 -2.793 1.00 0.00 H new ATOM 257 N LYS A 18 -14.467 -5.179 0.680 1.00 0.00 N ATOM 258 CA LYS A 18 -15.444 -5.648 1.662 1.00 0.00 C ATOM 259 C LYS A 18 -14.844 -5.635 3.073 1.00 0.00 C ATOM 260 O LYS A 18 -15.563 -5.489 4.060 1.00 0.00 O ATOM 261 CB LYS A 18 -15.866 -7.089 1.300 1.00 0.00 C ATOM 262 CG LYS A 18 -16.524 -7.233 -0.065 1.00 0.00 C ATOM 263 CD LYS A 18 -16.987 -8.660 -0.293 1.00 0.00 C ATOM 264 CE LYS A 18 -17.635 -8.843 -1.657 1.00 0.00 C ATOM 265 NZ LYS A 18 -18.955 -8.168 -1.755 1.00 0.00 N ATOM 0 H LYS A 18 -14.341 -5.821 -0.103 1.00 0.00 H new ATOM 0 HA LYS A 18 -16.308 -4.984 1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -14.986 -7.731 1.334 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -16.556 -7.454 2.061 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -17.374 -6.554 -0.137 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.819 -6.946 -0.845 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -16.136 -9.335 -0.204 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -17.698 -8.938 0.485 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -16.971 -8.449 -2.427 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -17.759 -9.907 -1.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -19.377 -8.365 -2.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -19.583 -8.524 -1.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -18.829 -7.142 -1.642 1.00 0.00 H new ATOM 279 N PHE A 19 -13.522 -5.798 3.152 1.00 0.00 N ATOM 280 CA PHE A 19 -12.832 -5.899 4.435 1.00 0.00 C ATOM 281 C PHE A 19 -11.728 -4.845 4.561 1.00 0.00 C ATOM 282 O PHE A 19 -11.076 -4.745 5.600 1.00 0.00 O ATOM 283 CB PHE A 19 -12.215 -7.296 4.590 1.00 0.00 C ATOM 284 CG PHE A 19 -13.185 -8.425 4.376 1.00 0.00 C ATOM 285 CD1 PHE A 19 -13.945 -8.906 5.426 1.00 0.00 C ATOM 286 CD2 PHE A 19 -13.340 -9.002 3.122 1.00 0.00 C ATOM 287 CE1 PHE A 19 -14.844 -9.939 5.233 1.00 0.00 C ATOM 288 CE2 PHE A 19 -14.237 -10.034 2.922 1.00 0.00 C ATOM 289 CZ PHE A 19 -14.989 -10.505 3.980 1.00 0.00 C ATOM 0 H PHE A 19 -12.909 -5.863 2.340 1.00 0.00 H new ATOM 0 HA PHE A 19 -13.567 -5.726 5.221 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -11.393 -7.399 3.881 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -11.788 -7.383 5.589 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -13.835 -8.470 6.408 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -12.752 -8.639 2.292 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -15.433 -10.304 6.061 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -14.350 -10.471 1.941 1.00 0.00 H new ATOM 0 HZ PHE A 19 -15.689 -11.314 3.829 1.00 0.00 H new ATOM 299 N ILE A 20 -11.527 -4.061 3.506 1.00 0.00 N ATOM 300 CA ILE A 20 -10.420 -3.103 3.455 1.00 0.00 C ATOM 301 C ILE A 20 -10.874 -1.720 3.922 1.00 0.00 C ATOM 302 O ILE A 20 -11.842 -1.161 3.403 1.00 0.00 O ATOM 303 CB ILE A 20 -9.805 -3.027 2.018 1.00 0.00 C ATOM 304 CG1 ILE A 20 -8.608 -3.987 1.869 1.00 0.00 C ATOM 305 CG2 ILE A 20 -9.363 -1.606 1.665 1.00 0.00 C ATOM 306 CD1 ILE A 20 -8.790 -5.345 2.523 1.00 0.00 C ATOM 0 H ILE A 20 -12.115 -4.068 2.673 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.644 -3.455 4.135 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.592 -3.329 1.327 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.410 -4.135 0.807 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.725 -3.511 2.294 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.942 -1.595 0.660 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.223 -0.937 1.705 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.609 -1.272 2.378 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.896 -5.948 2.364 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.954 -5.215 3.593 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -9.651 -5.849 2.083 1.00 0.00 H new ATOM 318 N VAL A 21 -10.187 -1.185 4.924 1.00 0.00 N ATOM 319 CA VAL A 21 -10.468 0.158 5.411 1.00 0.00 C ATOM 320 C VAL A 21 -9.236 1.044 5.277 1.00 0.00 C ATOM 321 O VAL A 21 -9.270 2.230 5.607 1.00 0.00 O ATOM 322 CB VAL A 21 -10.950 0.156 6.879 1.00 0.00 C ATOM 323 CG1 VAL A 21 -12.263 -0.597 7.019 1.00 0.00 C ATOM 324 CG2 VAL A 21 -9.901 -0.438 7.802 1.00 0.00 C ATOM 0 H VAL A 21 -9.431 -1.662 5.415 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.273 0.558 4.795 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.113 1.193 7.172 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -12.581 -0.584 8.062 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.024 -0.119 6.402 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.127 -1.629 6.694 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.270 -0.425 8.828 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.694 -1.466 7.504 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.985 0.150 7.738 1.00 0.00 H new ATOM 334 N GLY A 22 -8.141 0.463 4.798 1.00 0.00 N ATOM 335 CA GLY A 22 -6.936 1.234 4.585 1.00 0.00 C ATOM 336 C GLY A 22 -5.979 0.539 3.642 1.00 0.00 C ATOM 337 O GLY A 22 -6.077 -0.670 3.438 1.00 0.00 O ATOM 0 H GLY A 22 -8.069 -0.525 4.555 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.198 2.212 4.181 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.442 1.406 5.541 1.00 0.00 H new ATOM 341 N PHE A 23 -5.062 1.297 3.066 1.00 0.00 N ATOM 342 CA PHE A 23 -4.071 0.764 2.153 1.00 0.00 C ATOM 343 C PHE A 23 -2.787 1.582 2.248 1.00 0.00 C ATOM 344 O PHE A 23 -2.820 2.809 2.288 1.00 0.00 O ATOM 345 CB PHE A 23 -4.646 0.785 0.748 1.00 0.00 C ATOM 346 CG PHE A 23 -3.619 0.924 -0.312 1.00 0.00 C ATOM 347 CD1 PHE A 23 -2.975 -0.183 -0.822 1.00 0.00 C ATOM 348 CD2 PHE A 23 -3.298 2.176 -0.788 1.00 0.00 C ATOM 349 CE1 PHE A 23 -2.023 -0.043 -1.799 1.00 0.00 C ATOM 350 CE2 PHE A 23 -2.346 2.323 -1.768 1.00 0.00 C ATOM 351 CZ PHE A 23 -1.710 1.207 -2.268 1.00 0.00 C ATOM 0 H PHE A 23 -4.985 2.302 3.220 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.823 -0.265 2.414 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.207 -0.134 0.580 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.354 1.610 0.667 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.222 -1.166 -0.450 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.797 3.047 -0.389 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.522 -0.913 -2.197 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.098 3.305 -2.143 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.959 1.318 -3.036 1.00 0.00 H new ATOM 361 N THR A 24 -1.675 0.883 2.316 1.00 0.00 N ATOM 362 CA THR A 24 -0.370 1.509 2.368 1.00 0.00 C ATOM 363 C THR A 24 0.612 0.703 1.524 1.00 0.00 C ATOM 364 O THR A 24 0.995 -0.402 1.899 1.00 0.00 O ATOM 365 CB THR A 24 0.152 1.595 3.818 1.00 0.00 C ATOM 366 OG1 THR A 24 -0.788 2.310 4.632 1.00 0.00 O ATOM 367 CG2 THR A 24 1.505 2.287 3.875 1.00 0.00 C ATOM 0 H THR A 24 -1.649 -0.136 2.337 1.00 0.00 H new ATOM 0 HA THR A 24 -0.461 2.522 1.976 1.00 0.00 H new ATOM 0 HB THR A 24 0.269 0.580 4.196 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.077 1.740 5.375 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.847 2.333 4.909 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.226 1.727 3.279 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.414 3.298 3.478 1.00 0.00 H new ATOM 375 N ARG A 25 0.993 1.228 0.371 1.00 0.00 N ATOM 376 CA ARG A 25 1.951 0.536 -0.477 1.00 0.00 C ATOM 377 C ARG A 25 3.368 0.816 0.002 1.00 0.00 C ATOM 378 O ARG A 25 3.886 1.923 -0.152 1.00 0.00 O ATOM 379 CB ARG A 25 1.779 0.945 -1.943 1.00 0.00 C ATOM 380 CG ARG A 25 2.899 0.460 -2.847 1.00 0.00 C ATOM 381 CD ARG A 25 2.811 1.071 -4.238 1.00 0.00 C ATOM 382 NE ARG A 25 1.733 0.489 -5.038 1.00 0.00 N ATOM 383 CZ ARG A 25 1.484 0.827 -6.306 1.00 0.00 C ATOM 384 NH1 ARG A 25 2.191 1.784 -6.901 1.00 0.00 N ATOM 385 NH2 ARG A 25 0.515 0.220 -6.978 1.00 0.00 N ATOM 0 H ARG A 25 0.659 2.119 0.004 1.00 0.00 H new ATOM 0 HA ARG A 25 1.766 -0.536 -0.408 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.831 0.553 -2.312 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.720 2.032 -2.003 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.861 0.712 -2.400 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.858 -0.626 -2.925 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.654 2.146 -4.150 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.760 0.929 -4.755 1.00 0.00 H new ATOM 0 HE ARG A 25 1.137 -0.215 -4.602 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.930 2.266 -6.389 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.994 2.036 -7.870 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.041 -0.506 -6.527 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.326 0.479 -7.946 1.00 0.00 H new ATOM 399 N GLN A 26 3.974 -0.193 0.599 1.00 0.00 N ATOM 400 CA GLN A 26 5.315 -0.082 1.141 1.00 0.00 C ATOM 401 C GLN A 26 6.325 -0.224 -0.001 1.00 0.00 C ATOM 402 O GLN A 26 6.407 -1.276 -0.633 1.00 0.00 O ATOM 403 CB GLN A 26 5.501 -1.157 2.218 1.00 0.00 C ATOM 404 CG GLN A 26 6.489 -0.782 3.299 1.00 0.00 C ATOM 405 CD GLN A 26 6.307 -1.575 4.580 1.00 0.00 C ATOM 406 OE1 GLN A 26 5.800 -2.793 4.467 1.00 0.00 O flip ATOM 407 NE2 GLN A 26 6.610 -1.088 5.669 1.00 0.00 N flip ATOM 0 H GLN A 26 3.550 -1.113 0.722 1.00 0.00 H new ATOM 0 HA GLN A 26 5.475 0.890 1.607 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.536 -1.365 2.679 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.832 -2.080 1.742 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.501 -0.936 2.925 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.389 0.281 3.520 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.998 -0.146 5.716 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.473 -1.626 6.524 1.00 0.00 H new ATOM 416 N LEU A 27 7.076 0.842 -0.263 1.00 0.00 N ATOM 417 CA LEU A 27 7.864 0.950 -1.490 1.00 0.00 C ATOM 418 C LEU A 27 9.350 0.696 -1.275 1.00 0.00 C ATOM 419 O LEU A 27 9.912 1.051 -0.238 1.00 0.00 O ATOM 420 CB LEU A 27 7.679 2.341 -2.091 1.00 0.00 C ATOM 421 CG LEU A 27 6.334 2.582 -2.769 1.00 0.00 C ATOM 422 CD1 LEU A 27 6.179 4.050 -3.128 1.00 0.00 C ATOM 423 CD2 LEU A 27 6.218 1.715 -4.011 1.00 0.00 C ATOM 0 H LEU A 27 7.156 1.646 0.359 1.00 0.00 H new ATOM 0 HA LEU A 27 7.500 0.177 -2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.807 3.081 -1.301 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.471 2.513 -2.820 1.00 0.00 H new ATOM 0 HG LEU A 27 5.536 2.312 -2.077 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.215 4.207 -3.611 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.233 4.654 -2.222 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.978 4.344 -3.809 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.255 1.892 -4.490 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.020 1.965 -4.705 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.295 0.665 -3.730 1.00 0.00 H new ATOM 435 N ALA A 28 9.986 0.137 -2.307 1.00 0.00 N ATOM 436 CA ALA A 28 11.430 -0.120 -2.311 1.00 0.00 C ATOM 437 C ALA A 28 12.222 1.169 -2.528 1.00 0.00 C ATOM 438 O ALA A 28 13.406 1.145 -2.855 1.00 0.00 O ATOM 439 CB ALA A 28 11.774 -1.112 -3.411 1.00 0.00 C ATOM 0 H ALA A 28 9.515 -0.151 -3.165 1.00 0.00 H new ATOM 0 HA ALA A 28 11.701 -0.533 -1.339 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.848 -1.299 -3.409 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.242 -2.047 -3.237 1.00 0.00 H new ATOM 0 HB3 ALA A 28 11.479 -0.701 -4.377 1.00 0.00 H new ATOM 445 N ASN A 29 11.552 2.287 -2.348 1.00 0.00 N ATOM 446 CA ASN A 29 12.155 3.594 -2.565 1.00 0.00 C ATOM 447 C ASN A 29 12.206 4.361 -1.254 1.00 0.00 C ATOM 448 O ASN A 29 12.800 5.433 -1.165 1.00 0.00 O ATOM 449 CB ASN A 29 11.362 4.390 -3.609 1.00 0.00 C ATOM 450 CG ASN A 29 11.254 3.672 -4.941 1.00 0.00 C ATOM 451 OD1 ASN A 29 10.180 2.915 -5.119 1.00 0.00 O flip ATOM 452 ND2 ASN A 29 12.111 3.812 -5.811 1.00 0.00 N flip ATOM 0 H ASN A 29 10.578 2.321 -2.048 1.00 0.00 H new ATOM 0 HA ASN A 29 13.169 3.452 -2.939 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.361 4.586 -3.225 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.840 5.358 -3.761 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.924 4.403 -5.636 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.010 3.337 -6.708 1.00 0.00 H new ATOM 459 N GLU A 30 11.586 3.789 -0.233 1.00 0.00 N ATOM 460 CA GLU A 30 11.505 4.431 1.069 1.00 0.00 C ATOM 461 C GLU A 30 12.487 3.789 2.042 1.00 0.00 C ATOM 462 O GLU A 30 12.575 4.185 3.207 1.00 0.00 O ATOM 463 CB GLU A 30 10.090 4.317 1.624 1.00 0.00 C ATOM 464 CG GLU A 30 8.998 4.666 0.627 1.00 0.00 C ATOM 465 CD GLU A 30 9.058 6.100 0.144 1.00 0.00 C ATOM 466 OE1 GLU A 30 9.063 7.018 0.991 1.00 0.00 O ATOM 467 OE2 GLU A 30 9.076 6.312 -1.087 1.00 0.00 O ATOM 0 H GLU A 30 11.130 2.878 -0.282 1.00 0.00 H new ATOM 0 HA GLU A 30 11.761 5.484 0.949 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.932 3.298 1.977 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.998 4.972 2.490 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.073 3.998 -0.231 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.026 4.486 1.087 1.00 0.00 H new ATOM 474 N GLY A 31 13.207 2.779 1.569 1.00 0.00 N ATOM 475 CA GLY A 31 14.204 2.135 2.399 1.00 0.00 C ATOM 476 C GLY A 31 14.338 0.652 2.132 1.00 0.00 C ATOM 477 O GLY A 31 15.449 0.146 1.976 1.00 0.00 O ATOM 0 H GLY A 31 13.118 2.396 0.628 1.00 0.00 H new ATOM 0 HA2 GLY A 31 15.169 2.615 2.235 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.947 2.287 3.447 1.00 0.00 H new ATOM 481 N CYS A 32 13.209 -0.048 2.095 1.00 0.00 N ATOM 482 CA CYS A 32 13.202 -1.481 1.828 1.00 0.00 C ATOM 483 C CYS A 32 13.625 -1.739 0.380 1.00 0.00 C ATOM 484 O CYS A 32 13.750 -0.804 -0.409 1.00 0.00 O ATOM 485 CB CYS A 32 11.813 -2.052 2.094 1.00 0.00 C ATOM 486 SG CYS A 32 10.608 -1.694 0.788 1.00 0.00 S ATOM 0 H CYS A 32 12.285 0.356 2.247 1.00 0.00 H new ATOM 0 HA CYS A 32 13.911 -1.977 2.491 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.892 -3.132 2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.441 -1.652 3.037 1.00 0.00 H new ATOM 491 N ASP A 33 13.845 -3.000 0.035 1.00 0.00 N ATOM 492 CA ASP A 33 14.335 -3.344 -1.298 1.00 0.00 C ATOM 493 C ASP A 33 13.272 -4.102 -2.095 1.00 0.00 C ATOM 494 O ASP A 33 13.516 -4.579 -3.201 1.00 0.00 O ATOM 495 CB ASP A 33 15.620 -4.170 -1.167 1.00 0.00 C ATOM 496 CG ASP A 33 16.383 -4.297 -2.471 1.00 0.00 C ATOM 497 OD1 ASP A 33 16.538 -3.281 -3.176 1.00 0.00 O ATOM 498 OD2 ASP A 33 16.860 -5.412 -2.781 1.00 0.00 O ATOM 0 H ASP A 33 13.694 -3.798 0.652 1.00 0.00 H new ATOM 0 HA ASP A 33 14.555 -2.427 -1.845 1.00 0.00 H new ATOM 0 HB2 ASP A 33 16.266 -3.710 -0.419 1.00 0.00 H new ATOM 0 HB3 ASP A 33 15.369 -5.166 -0.802 1.00 0.00 H new ATOM 503 N ILE A 34 12.082 -4.192 -1.524 1.00 0.00 N ATOM 504 CA ILE A 34 10.948 -4.839 -2.180 1.00 0.00 C ATOM 505 C ILE A 34 9.738 -3.918 -2.085 1.00 0.00 C ATOM 506 O ILE A 34 9.877 -2.780 -1.669 1.00 0.00 O ATOM 507 CB ILE A 34 10.626 -6.212 -1.540 1.00 0.00 C ATOM 508 CG1 ILE A 34 10.155 -6.045 -0.094 1.00 0.00 C ATOM 509 CG2 ILE A 34 11.852 -7.111 -1.582 1.00 0.00 C ATOM 510 CD1 ILE A 34 9.840 -7.357 0.596 1.00 0.00 C ATOM 0 H ILE A 34 11.871 -3.822 -0.597 1.00 0.00 H new ATOM 0 HA ILE A 34 11.203 -5.021 -3.224 1.00 0.00 H new ATOM 0 HB ILE A 34 9.822 -6.673 -2.114 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.926 -5.522 0.472 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.266 -5.414 -0.081 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.613 -8.073 -1.129 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.157 -7.263 -2.618 1.00 0.00 H new ATOM 0 HG23 ILE A 34 12.666 -6.642 -1.029 1.00 0.00 H new ATOM 0 HD11 ILE A 34 9.512 -7.162 1.617 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.048 -7.873 0.053 1.00 0.00 H new ATOM 0 HD13 ILE A 34 10.733 -7.982 0.615 1.00 0.00 H new ATOM 522 N ASN A 35 8.562 -4.376 -2.470 1.00 0.00 N ATOM 523 CA ASN A 35 7.368 -3.560 -2.283 1.00 0.00 C ATOM 524 C ASN A 35 6.181 -4.420 -1.899 1.00 0.00 C ATOM 525 O ASN A 35 5.847 -5.386 -2.583 1.00 0.00 O ATOM 526 CB ASN A 35 7.054 -2.698 -3.523 1.00 0.00 C ATOM 527 CG ASN A 35 6.766 -3.495 -4.780 1.00 0.00 C ATOM 528 OD1 ASN A 35 5.627 -3.855 -5.053 1.00 0.00 O ATOM 529 ND2 ASN A 35 7.799 -3.753 -5.566 1.00 0.00 N ATOM 0 H ASN A 35 8.404 -5.285 -2.904 1.00 0.00 H new ATOM 0 HA ASN A 35 7.571 -2.873 -1.462 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.194 -2.065 -3.303 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.898 -2.034 -3.713 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.662 -4.269 -6.435 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.732 -3.436 -5.303 1.00 0.00 H new ATOM 536 N ALA A 36 5.572 -4.089 -0.773 1.00 0.00 N ATOM 537 CA ALA A 36 4.426 -4.829 -0.278 1.00 0.00 C ATOM 538 C ALA A 36 3.192 -3.941 -0.229 1.00 0.00 C ATOM 539 O ALA A 36 3.268 -2.776 0.159 1.00 0.00 O ATOM 540 CB ALA A 36 4.725 -5.408 1.099 1.00 0.00 C ATOM 0 H ALA A 36 5.855 -3.307 -0.182 1.00 0.00 H new ATOM 0 HA ALA A 36 4.225 -5.652 -0.964 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.857 -5.960 1.458 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.581 -6.080 1.033 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.952 -4.598 1.793 1.00 0.00 H new ATOM 546 N ILE A 37 2.066 -4.491 -0.644 1.00 0.00 N ATOM 547 CA ILE A 37 0.793 -3.790 -0.585 1.00 0.00 C ATOM 548 C ILE A 37 0.117 -4.043 0.760 1.00 0.00 C ATOM 549 O ILE A 37 -0.502 -5.078 0.960 1.00 0.00 O ATOM 550 CB ILE A 37 -0.143 -4.257 -1.721 1.00 0.00 C ATOM 551 CG1 ILE A 37 0.502 -4.026 -3.089 1.00 0.00 C ATOM 552 CG2 ILE A 37 -1.483 -3.551 -1.639 1.00 0.00 C ATOM 553 CD1 ILE A 37 0.793 -2.575 -3.397 1.00 0.00 C ATOM 0 H ILE A 37 2.006 -5.433 -1.031 1.00 0.00 H new ATOM 0 HA ILE A 37 0.988 -2.724 -0.703 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.311 -5.327 -1.599 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.433 -4.591 -3.140 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.156 -4.425 -3.861 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.126 -3.896 -2.449 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.954 -3.774 -0.682 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.333 -2.475 -1.727 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.249 -2.497 -4.384 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -0.137 -2.006 -3.381 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.477 -2.174 -2.649 1.00 0.00 H new ATOM 565 N ILE A 38 0.252 -3.118 1.689 1.00 0.00 N ATOM 566 CA ILE A 38 -0.347 -3.302 3.002 1.00 0.00 C ATOM 567 C ILE A 38 -1.799 -2.839 2.997 1.00 0.00 C ATOM 568 O ILE A 38 -2.087 -1.645 3.059 1.00 0.00 O ATOM 569 CB ILE A 38 0.432 -2.576 4.137 1.00 0.00 C ATOM 570 CG1 ILE A 38 1.781 -3.255 4.402 1.00 0.00 C ATOM 571 CG2 ILE A 38 -0.384 -2.549 5.427 1.00 0.00 C ATOM 572 CD1 ILE A 38 2.809 -3.051 3.315 1.00 0.00 C ATOM 0 H ILE A 38 0.762 -2.243 1.566 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.299 -4.370 3.212 1.00 0.00 H new ATOM 0 HB ILE A 38 0.610 -1.553 3.806 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.185 -2.878 5.342 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.616 -4.325 4.532 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.182 -2.036 6.205 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.322 -2.021 5.253 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.595 -3.570 5.745 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.731 -3.565 3.585 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.430 -3.455 2.376 1.00 0.00 H new ATOM 0 HD13 ILE A 38 3.008 -1.986 3.198 1.00 0.00 H new ATOM 584 N PHE A 39 -2.711 -3.791 2.881 1.00 0.00 N ATOM 585 CA PHE A 39 -4.124 -3.505 3.047 1.00 0.00 C ATOM 586 C PHE A 39 -4.478 -3.608 4.516 1.00 0.00 C ATOM 587 O PHE A 39 -4.199 -4.614 5.167 1.00 0.00 O ATOM 588 CB PHE A 39 -5.005 -4.466 2.246 1.00 0.00 C ATOM 589 CG PHE A 39 -4.951 -4.279 0.751 1.00 0.00 C ATOM 590 CD1 PHE A 39 -5.042 -3.016 0.179 1.00 0.00 C ATOM 591 CD2 PHE A 39 -4.828 -5.378 -0.082 1.00 0.00 C ATOM 592 CE1 PHE A 39 -5.004 -2.861 -1.199 1.00 0.00 C ATOM 593 CE2 PHE A 39 -4.790 -5.229 -1.450 1.00 0.00 C ATOM 594 CZ PHE A 39 -4.876 -3.975 -2.009 1.00 0.00 C ATOM 0 H PHE A 39 -2.497 -4.766 2.673 1.00 0.00 H new ATOM 0 HA PHE A 39 -4.309 -2.498 2.673 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -4.709 -5.488 2.481 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -6.038 -4.349 2.575 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.143 -2.147 0.813 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.761 -6.367 0.348 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.074 -1.876 -1.637 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.693 -6.097 -2.085 1.00 0.00 H new ATOM 0 HZ PHE A 39 -4.844 -3.860 -3.082 1.00 0.00 H new ATOM 604 N HIS A 40 -5.069 -2.561 5.044 1.00 0.00 N ATOM 605 CA HIS A 40 -5.446 -2.535 6.444 1.00 0.00 C ATOM 606 C HIS A 40 -6.886 -3.005 6.565 1.00 0.00 C ATOM 607 O HIS A 40 -7.808 -2.337 6.086 1.00 0.00 O ATOM 608 CB HIS A 40 -5.289 -1.123 7.032 1.00 0.00 C ATOM 609 CG HIS A 40 -3.941 -0.501 6.786 1.00 0.00 C ATOM 610 ND1 HIS A 40 -3.044 -0.185 7.782 1.00 0.00 N ATOM 611 CD2 HIS A 40 -3.359 -0.116 5.630 1.00 0.00 C ATOM 612 CE1 HIS A 40 -1.970 0.368 7.238 1.00 0.00 C ATOM 613 NE2 HIS A 40 -2.139 0.420 5.936 1.00 0.00 N ATOM 0 H HIS A 40 -5.301 -1.713 4.526 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.790 -3.198 7.008 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -6.058 -0.477 6.608 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -5.466 -1.167 8.107 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -3.184 -0.350 8.779 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.781 -0.214 4.641 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -1.101 0.718 7.775 1.00 0.00 H new ATOM 622 N THR A 41 -7.072 -4.167 7.172 1.00 0.00 N ATOM 623 CA THR A 41 -8.388 -4.762 7.284 1.00 0.00 C ATOM 624 C THR A 41 -9.184 -4.119 8.399 1.00 0.00 C ATOM 625 O THR A 41 -8.619 -3.567 9.345 1.00 0.00 O ATOM 626 CB THR A 41 -8.303 -6.280 7.529 1.00 0.00 C ATOM 627 OG1 THR A 41 -7.459 -6.549 8.652 1.00 0.00 O ATOM 628 CG2 THR A 41 -7.759 -6.992 6.304 1.00 0.00 C ATOM 0 H THR A 41 -6.323 -4.716 7.595 1.00 0.00 H new ATOM 0 HA THR A 41 -8.895 -4.588 6.335 1.00 0.00 H new ATOM 0 HB THR A 41 -9.308 -6.650 7.733 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.522 -6.418 8.396 1.00 0.00 H new ATOM 0 HG21 THR A 41 -7.707 -8.063 6.499 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.417 -6.809 5.455 1.00 0.00 H new ATOM 0 HG23 THR A 41 -6.761 -6.616 6.078 1.00 0.00 H new ATOM 636 N LYS A 42 -10.500 -4.198 8.279 1.00 0.00 N ATOM 637 CA LYS A 42 -11.400 -3.730 9.302 1.00 0.00 C ATOM 638 C LYS A 42 -11.249 -4.574 10.567 1.00 0.00 C ATOM 639 O LYS A 42 -11.838 -4.272 11.607 1.00 0.00 O ATOM 640 CB LYS A 42 -12.830 -3.799 8.772 1.00 0.00 C ATOM 641 CG LYS A 42 -13.291 -5.202 8.401 1.00 0.00 C ATOM 642 CD LYS A 42 -14.664 -5.177 7.749 1.00 0.00 C ATOM 643 CE LYS A 42 -15.733 -4.658 8.700 1.00 0.00 C ATOM 644 NZ LYS A 42 -16.024 -5.613 9.802 1.00 0.00 N ATOM 0 H LYS A 42 -10.968 -4.592 7.463 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.161 -2.698 9.559 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -13.505 -3.394 9.526 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -12.912 -3.158 7.894 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -12.571 -5.656 7.720 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -13.322 -5.825 9.295 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -14.632 -4.548 6.860 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -14.928 -6.182 7.419 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -15.408 -3.707 9.123 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -16.648 -4.462 8.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -16.816 -5.254 10.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -16.278 -6.538 9.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -15.182 -5.716 10.404 1.00 0.00 H new ATOM 658 N LYS A 43 -10.455 -5.638 10.467 1.00 0.00 N ATOM 659 CA LYS A 43 -10.196 -6.501 11.600 1.00 0.00 C ATOM 660 C LYS A 43 -8.846 -6.143 12.234 1.00 0.00 C ATOM 661 O LYS A 43 -8.311 -6.889 13.059 1.00 0.00 O ATOM 662 CB LYS A 43 -10.249 -7.976 11.173 1.00 0.00 C ATOM 663 CG LYS A 43 -10.435 -8.939 12.337 1.00 0.00 C ATOM 664 CD LYS A 43 -10.651 -10.366 11.865 1.00 0.00 C ATOM 665 CE LYS A 43 -10.867 -11.311 13.038 1.00 0.00 C ATOM 666 NZ LYS A 43 -12.030 -10.917 13.874 1.00 0.00 N ATOM 0 H LYS A 43 -9.982 -5.917 9.607 1.00 0.00 H new ATOM 0 HA LYS A 43 -10.971 -6.349 12.352 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -11.067 -8.112 10.465 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -9.328 -8.227 10.648 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -9.558 -8.900 12.984 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -11.288 -8.622 12.937 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -11.514 -10.405 11.201 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -9.788 -10.694 11.285 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -11.019 -12.323 12.663 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -9.969 -11.331 13.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -12.294 -11.708 14.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -11.777 -10.091 14.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -12.834 -10.676 13.259 1.00 0.00 H new ATOM 680 N LYS A 44 -8.309 -4.992 11.819 1.00 0.00 N ATOM 681 CA LYS A 44 -7.115 -4.391 12.418 1.00 0.00 C ATOM 682 C LYS A 44 -5.845 -5.177 12.097 1.00 0.00 C ATOM 683 O LYS A 44 -4.828 -5.022 12.767 1.00 0.00 O ATOM 684 CB LYS A 44 -7.280 -4.234 13.934 1.00 0.00 C ATOM 685 CG LYS A 44 -8.455 -3.355 14.332 1.00 0.00 C ATOM 686 CD LYS A 44 -8.457 -3.072 15.826 1.00 0.00 C ATOM 687 CE LYS A 44 -9.639 -2.205 16.233 1.00 0.00 C ATOM 688 NZ LYS A 44 -9.681 -0.923 15.476 1.00 0.00 N ATOM 0 H LYS A 44 -8.696 -4.446 11.049 1.00 0.00 H new ATOM 0 HA LYS A 44 -7.005 -3.402 11.973 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.407 -5.220 14.381 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.365 -3.812 14.349 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -8.410 -2.415 13.782 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.388 -3.844 14.052 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.490 -4.013 16.375 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -7.528 -2.574 16.103 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -10.565 -2.754 16.066 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -9.582 -1.993 17.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -10.357 -0.275 15.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -8.735 -0.490 15.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -9.980 -1.107 14.497 1.00 0.00 H new ATOM 702 N LEU A 45 -5.891 -5.991 11.054 1.00 0.00 N ATOM 703 CA LEU A 45 -4.706 -6.713 10.612 1.00 0.00 C ATOM 704 C LEU A 45 -4.134 -6.075 9.353 1.00 0.00 C ATOM 705 O LEU A 45 -4.844 -5.902 8.357 1.00 0.00 O ATOM 706 CB LEU A 45 -5.020 -8.189 10.346 1.00 0.00 C ATOM 707 CG LEU A 45 -5.318 -9.035 11.587 1.00 0.00 C ATOM 708 CD1 LEU A 45 -5.629 -10.471 11.187 1.00 0.00 C ATOM 709 CD2 LEU A 45 -4.143 -8.992 12.558 1.00 0.00 C ATOM 0 H LEU A 45 -6.729 -6.168 10.500 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.968 -6.657 11.412 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.878 -8.245 9.676 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.175 -8.633 9.820 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.192 -8.619 12.088 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.839 -11.060 12.080 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -6.499 -10.485 10.530 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.772 -10.897 10.664 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.372 -9.599 13.434 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.252 -9.384 12.068 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.964 -7.962 12.867 1.00 0.00 H new ATOM 721 N SER A 46 -2.862 -5.710 9.404 1.00 0.00 N ATOM 722 CA SER A 46 -2.181 -5.171 8.242 1.00 0.00 C ATOM 723 C SER A 46 -1.740 -6.309 7.329 1.00 0.00 C ATOM 724 O SER A 46 -0.852 -7.097 7.669 1.00 0.00 O ATOM 725 CB SER A 46 -0.992 -4.310 8.674 1.00 0.00 C ATOM 726 OG SER A 46 -0.190 -4.986 9.627 1.00 0.00 O ATOM 0 H SER A 46 -2.282 -5.778 10.240 1.00 0.00 H new ATOM 0 HA SER A 46 -2.867 -4.533 7.685 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.389 -4.055 7.803 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.353 -3.373 9.098 1.00 0.00 H new ATOM 0 HG SER A 46 -0.108 -5.929 9.375 1.00 0.00 H new ATOM 732 N VAL A 47 -2.399 -6.406 6.191 1.00 0.00 N ATOM 733 CA VAL A 47 -2.164 -7.480 5.248 1.00 0.00 C ATOM 734 C VAL A 47 -1.029 -7.130 4.292 1.00 0.00 C ATOM 735 O VAL A 47 -1.007 -6.042 3.727 1.00 0.00 O ATOM 736 CB VAL A 47 -3.446 -7.775 4.442 1.00 0.00 C ATOM 737 CG1 VAL A 47 -3.170 -8.782 3.344 1.00 0.00 C ATOM 738 CG2 VAL A 47 -4.550 -8.270 5.364 1.00 0.00 C ATOM 0 H VAL A 47 -3.113 -5.741 5.894 1.00 0.00 H new ATOM 0 HA VAL A 47 -1.881 -8.367 5.815 1.00 0.00 H new ATOM 0 HB VAL A 47 -3.779 -6.849 3.974 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.088 -8.975 2.788 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.413 -8.385 2.668 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.810 -9.712 3.785 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.448 -8.474 4.780 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -4.226 -9.184 5.862 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -4.769 -7.508 6.112 1.00 0.00 H new ATOM 748 N CYS A 48 -0.090 -8.052 4.104 1.00 0.00 N ATOM 749 CA CYS A 48 0.996 -7.838 3.168 1.00 0.00 C ATOM 750 C CYS A 48 0.609 -8.427 1.827 1.00 0.00 C ATOM 751 O CYS A 48 1.024 -9.527 1.455 1.00 0.00 O ATOM 752 CB CYS A 48 2.304 -8.449 3.672 1.00 0.00 C ATOM 753 SG CYS A 48 2.830 -7.814 5.298 1.00 0.00 S ATOM 0 H CYS A 48 -0.063 -8.950 4.588 1.00 0.00 H new ATOM 0 HA CYS A 48 1.167 -6.766 3.065 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.189 -9.531 3.734 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.091 -8.253 2.943 1.00 0.00 H new ATOM 758 N ALA A 49 -0.236 -7.700 1.134 1.00 0.00 N ATOM 759 CA ALA A 49 -0.794 -8.147 -0.116 1.00 0.00 C ATOM 760 C ALA A 49 0.259 -8.153 -1.207 1.00 0.00 C ATOM 761 O ALA A 49 1.113 -7.266 -1.271 1.00 0.00 O ATOM 762 CB ALA A 49 -1.968 -7.258 -0.494 1.00 0.00 C ATOM 0 H ALA A 49 -0.556 -6.776 1.425 1.00 0.00 H new ATOM 0 HA ALA A 49 -1.150 -9.171 -0.001 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -2.391 -7.596 -1.440 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -2.730 -7.312 0.284 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -1.626 -6.228 -0.597 1.00 0.00 H new ATOM 768 N ASN A 50 0.203 -9.166 -2.052 1.00 0.00 N ATOM 769 CA ASN A 50 1.158 -9.293 -3.137 1.00 0.00 C ATOM 770 C ASN A 50 0.762 -8.367 -4.261 1.00 0.00 C ATOM 771 O ASN A 50 -0.380 -8.381 -4.697 1.00 0.00 O ATOM 772 CB ASN A 50 1.213 -10.722 -3.692 1.00 0.00 C ATOM 773 CG ASN A 50 1.641 -11.773 -2.688 1.00 0.00 C ATOM 774 OD1 ASN A 50 1.241 -11.625 -1.437 1.00 0.00 O flip ATOM 775 ND2 ASN A 50 2.332 -12.726 -3.039 1.00 0.00 N flip ATOM 0 H ASN A 50 -0.492 -9.911 -2.008 1.00 0.00 H new ATOM 0 HA ASN A 50 2.140 -9.037 -2.739 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.228 -10.986 -4.077 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.902 -10.743 -4.537 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.625 -12.812 -4.012 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.613 -13.431 -2.357 1.00 0.00 H new ATOM 782 N PRO A 51 1.688 -7.555 -4.762 1.00 0.00 N ATOM 783 CA PRO A 51 1.443 -6.753 -5.962 1.00 0.00 C ATOM 784 C PRO A 51 1.279 -7.645 -7.199 1.00 0.00 C ATOM 785 O PRO A 51 0.960 -7.182 -8.291 1.00 0.00 O ATOM 786 CB PRO A 51 2.698 -5.877 -6.080 1.00 0.00 C ATOM 787 CG PRO A 51 3.376 -5.968 -4.748 1.00 0.00 C ATOM 788 CD PRO A 51 3.022 -7.315 -4.195 1.00 0.00 C ATOM 0 HA PRO A 51 0.525 -6.169 -5.895 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.351 -6.232 -6.878 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.436 -4.846 -6.317 1.00 0.00 H new ATOM 0 HG2 PRO A 51 4.456 -5.860 -4.852 1.00 0.00 H new ATOM 0 HG3 PRO A 51 3.039 -5.173 -4.083 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.736 -8.079 -4.502 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.005 -7.314 -3.105 1.00 0.00 H new ATOM 796 N LYS A 52 1.450 -8.942 -6.973 1.00 0.00 N ATOM 797 CA LYS A 52 1.485 -9.945 -8.028 1.00 0.00 C ATOM 798 C LYS A 52 0.091 -10.481 -8.357 1.00 0.00 C ATOM 799 O LYS A 52 -0.131 -11.042 -9.427 1.00 0.00 O ATOM 800 CB LYS A 52 2.372 -11.097 -7.560 1.00 0.00 C ATOM 801 CG LYS A 52 3.811 -10.680 -7.294 1.00 0.00 C ATOM 802 CD LYS A 52 4.675 -11.857 -6.858 1.00 0.00 C ATOM 803 CE LYS A 52 4.201 -12.448 -5.540 1.00 0.00 C ATOM 804 NZ LYS A 52 5.045 -13.591 -5.099 1.00 0.00 N ATOM 0 H LYS A 52 1.570 -9.331 -6.038 1.00 0.00 H new ATOM 0 HA LYS A 52 1.879 -9.483 -8.933 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.951 -11.524 -6.650 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.363 -11.883 -8.315 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.232 -10.235 -8.196 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.829 -9.911 -6.521 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.656 -12.627 -7.629 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.710 -11.531 -6.759 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.211 -11.674 -4.773 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.168 -12.780 -5.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.684 -13.961 -4.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 5.016 -14.342 -5.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.026 -13.270 -4.974 1.00 0.00 H new ATOM 818 N GLN A 53 -0.845 -10.290 -7.446 1.00 0.00 N ATOM 819 CA GLN A 53 -2.152 -10.924 -7.555 1.00 0.00 C ATOM 820 C GLN A 53 -3.208 -9.925 -7.997 1.00 0.00 C ATOM 821 O GLN A 53 -3.166 -8.750 -7.623 1.00 0.00 O ATOM 822 CB GLN A 53 -2.526 -11.568 -6.222 1.00 0.00 C ATOM 823 CG GLN A 53 -2.078 -10.739 -5.040 1.00 0.00 C ATOM 824 CD GLN A 53 -2.120 -11.476 -3.723 1.00 0.00 C ATOM 825 OE1 GLN A 53 -2.270 -10.732 -2.642 1.00 0.00 O flip ATOM 826 NE2 GLN A 53 -2.007 -12.694 -3.673 1.00 0.00 N flip ATOM 0 H GLN A 53 -0.728 -9.702 -6.621 1.00 0.00 H new ATOM 0 HA GLN A 53 -2.102 -11.702 -8.317 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -3.606 -11.706 -6.178 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.075 -12.559 -6.160 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.060 -10.391 -5.218 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.710 -9.854 -4.970 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.893 -13.231 -4.532 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.027 -13.171 -2.772 1.00 0.00 H new ATOM 835 N THR A 54 -4.156 -10.405 -8.782 1.00 0.00 N ATOM 836 CA THR A 54 -5.145 -9.551 -9.421 1.00 0.00 C ATOM 837 C THR A 54 -6.138 -8.949 -8.441 1.00 0.00 C ATOM 838 O THR A 54 -6.553 -7.810 -8.623 1.00 0.00 O ATOM 839 CB THR A 54 -5.915 -10.316 -10.499 1.00 0.00 C ATOM 840 OG1 THR A 54 -6.133 -11.665 -10.073 1.00 0.00 O ATOM 841 CG2 THR A 54 -5.170 -10.300 -11.824 1.00 0.00 C ATOM 0 H THR A 54 -4.263 -11.397 -8.995 1.00 0.00 H new ATOM 0 HA THR A 54 -4.581 -8.734 -9.870 1.00 0.00 H new ATOM 0 HB THR A 54 -6.876 -9.823 -10.648 1.00 0.00 H new ATOM 0 HG1 THR A 54 -6.628 -12.151 -10.765 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.742 -10.852 -12.570 1.00 0.00 H new ATOM 0 HG22 THR A 54 -5.040 -9.270 -12.156 1.00 0.00 H new ATOM 0 HG23 THR A 54 -4.193 -10.767 -11.698 1.00 0.00 H new ATOM 849 N TRP A 55 -6.523 -9.696 -7.409 1.00 0.00 N ATOM 850 CA TRP A 55 -7.445 -9.156 -6.415 1.00 0.00 C ATOM 851 C TRP A 55 -6.825 -7.928 -5.762 1.00 0.00 C ATOM 852 O TRP A 55 -7.515 -6.983 -5.390 1.00 0.00 O ATOM 853 CB TRP A 55 -7.848 -10.208 -5.383 1.00 0.00 C ATOM 854 CG TRP A 55 -6.805 -10.522 -4.371 1.00 0.00 C ATOM 855 CD1 TRP A 55 -5.906 -11.510 -4.404 1.00 0.00 C ATOM 856 CD2 TRP A 55 -6.592 -9.844 -3.169 1.00 0.00 C ATOM 857 NE1 TRP A 55 -5.135 -11.494 -3.287 1.00 0.00 N ATOM 858 CE2 TRP A 55 -5.541 -10.469 -2.494 1.00 0.00 C ATOM 859 CE3 TRP A 55 -7.201 -8.771 -2.612 1.00 0.00 C ATOM 860 CZ2 TRP A 55 -5.089 -10.028 -1.257 1.00 0.00 C ATOM 861 CZ3 TRP A 55 -6.774 -8.331 -1.419 1.00 0.00 C ATOM 862 CH2 TRP A 55 -5.730 -8.946 -0.736 1.00 0.00 C ATOM 0 H TRP A 55 -6.219 -10.655 -7.241 1.00 0.00 H new ATOM 0 HA TRP A 55 -8.365 -8.857 -6.917 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -8.744 -9.864 -4.866 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -8.114 -11.126 -5.906 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -5.807 -12.223 -5.209 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -4.377 -12.144 -3.078 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -8.017 -8.278 -3.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -4.276 -10.515 -0.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -7.256 -7.472 -0.975 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.423 -8.558 0.224 1.00 0.00 H new ATOM 873 N VAL A 56 -5.507 -7.946 -5.678 1.00 0.00 N ATOM 874 CA VAL A 56 -4.754 -6.820 -5.174 1.00 0.00 C ATOM 875 C VAL A 56 -4.701 -5.718 -6.214 1.00 0.00 C ATOM 876 O VAL A 56 -5.010 -4.570 -5.909 1.00 0.00 O ATOM 877 CB VAL A 56 -3.333 -7.237 -4.773 1.00 0.00 C ATOM 878 CG1 VAL A 56 -2.420 -6.040 -4.676 1.00 0.00 C ATOM 879 CG2 VAL A 56 -3.376 -7.959 -3.452 1.00 0.00 C ATOM 0 H VAL A 56 -4.933 -8.741 -5.957 1.00 0.00 H new ATOM 0 HA VAL A 56 -5.261 -6.447 -4.284 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.937 -7.900 -5.543 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.420 -6.367 -4.390 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.375 -5.538 -5.642 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.804 -5.349 -3.925 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.367 -8.256 -3.166 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.790 -7.299 -2.690 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -4.003 -8.846 -3.542 1.00 0.00 H new ATOM 889 N LYS A 57 -4.338 -6.079 -7.445 1.00 0.00 N ATOM 890 CA LYS A 57 -4.262 -5.114 -8.537 1.00 0.00 C ATOM 891 C LYS A 57 -5.599 -4.399 -8.709 1.00 0.00 C ATOM 892 O LYS A 57 -5.645 -3.223 -9.064 1.00 0.00 O ATOM 893 CB LYS A 57 -3.867 -5.799 -9.848 1.00 0.00 C ATOM 894 CG LYS A 57 -2.501 -6.478 -9.822 1.00 0.00 C ATOM 895 CD LYS A 57 -2.125 -7.009 -11.198 1.00 0.00 C ATOM 896 CE LYS A 57 -0.792 -7.746 -11.192 1.00 0.00 C ATOM 897 NZ LYS A 57 0.363 -6.858 -10.883 1.00 0.00 N ATOM 0 H LYS A 57 -4.092 -7.033 -7.709 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.495 -4.382 -8.285 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.624 -6.543 -10.096 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.875 -5.058 -10.647 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.746 -5.769 -9.484 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.513 -7.298 -9.104 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.907 -7.681 -11.551 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -2.075 -6.179 -11.903 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -0.831 -8.550 -10.458 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.636 -8.211 -12.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.101 -6.984 -11.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.048 -5.867 -10.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 0.748 -7.102 -9.948 1.00 0.00 H new ATOM 911 N TYR A 58 -6.679 -5.122 -8.448 1.00 0.00 N ATOM 912 CA TYR A 58 -8.012 -4.559 -8.488 1.00 0.00 C ATOM 913 C TYR A 58 -8.200 -3.525 -7.378 1.00 0.00 C ATOM 914 O TYR A 58 -8.520 -2.367 -7.646 1.00 0.00 O ATOM 915 CB TYR A 58 -9.054 -5.678 -8.370 1.00 0.00 C ATOM 916 CG TYR A 58 -10.402 -5.222 -7.861 1.00 0.00 C ATOM 917 CD1 TYR A 58 -11.114 -4.210 -8.494 1.00 0.00 C ATOM 918 CD2 TYR A 58 -10.956 -5.808 -6.736 1.00 0.00 C ATOM 919 CE1 TYR A 58 -12.341 -3.800 -8.015 1.00 0.00 C ATOM 920 CE2 TYR A 58 -12.180 -5.406 -6.251 1.00 0.00 C ATOM 921 CZ TYR A 58 -12.870 -4.398 -6.891 1.00 0.00 C ATOM 922 OH TYR A 58 -14.096 -3.994 -6.409 1.00 0.00 O ATOM 0 H TYR A 58 -6.651 -6.112 -8.204 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.148 -4.051 -9.443 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.186 -6.140 -9.348 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.668 -6.449 -7.702 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -10.701 -3.738 -9.373 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.418 -6.595 -6.229 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -12.885 -3.014 -8.518 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.598 -5.878 -5.374 1.00 0.00 H new ATOM 0 HH TYR A 58 -14.323 -4.517 -5.612 1.00 0.00 H new ATOM 932 N ILE A 59 -7.986 -3.943 -6.138 1.00 0.00 N ATOM 933 CA ILE A 59 -8.215 -3.075 -4.991 1.00 0.00 C ATOM 934 C ILE A 59 -7.260 -1.885 -5.002 1.00 0.00 C ATOM 935 O ILE A 59 -7.672 -0.748 -4.774 1.00 0.00 O ATOM 936 CB ILE A 59 -8.068 -3.844 -3.664 1.00 0.00 C ATOM 937 CG1 ILE A 59 -9.051 -5.018 -3.624 1.00 0.00 C ATOM 938 CG2 ILE A 59 -8.310 -2.919 -2.477 1.00 0.00 C ATOM 939 CD1 ILE A 59 -8.906 -5.893 -2.402 1.00 0.00 C ATOM 0 H ILE A 59 -7.654 -4.878 -5.901 1.00 0.00 H new ATOM 0 HA ILE A 59 -9.238 -2.708 -5.069 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.050 -4.230 -3.600 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -10.069 -4.629 -3.662 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -8.909 -5.629 -4.516 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.202 -3.481 -1.550 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.584 -2.106 -2.495 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.318 -2.507 -2.536 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -9.635 -6.702 -2.445 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -7.900 -6.312 -2.372 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -9.078 -5.297 -1.505 1.00 0.00 H new ATOM 951 N VAL A 60 -5.990 -2.138 -5.292 1.00 0.00 N ATOM 952 CA VAL A 60 -4.998 -1.067 -5.330 1.00 0.00 C ATOM 953 C VAL A 60 -5.282 -0.112 -6.490 1.00 0.00 C ATOM 954 O VAL A 60 -4.905 1.055 -6.444 1.00 0.00 O ATOM 955 CB VAL A 60 -3.550 -1.611 -5.419 1.00 0.00 C ATOM 956 CG1 VAL A 60 -3.277 -2.250 -6.768 1.00 0.00 C ATOM 957 CG2 VAL A 60 -2.544 -0.508 -5.147 1.00 0.00 C ATOM 0 H VAL A 60 -5.623 -3.066 -5.503 1.00 0.00 H new ATOM 0 HA VAL A 60 -5.081 -0.520 -4.391 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.443 -2.381 -4.655 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.252 -2.620 -6.794 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -3.967 -3.080 -6.924 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.416 -1.510 -7.556 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.534 -0.912 -5.215 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -2.667 0.286 -5.883 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.707 -0.105 -4.148 1.00 0.00 H new ATOM 967 N ARG A 61 -5.969 -0.603 -7.517 1.00 0.00 N ATOM 968 CA ARG A 61 -6.402 0.252 -8.617 1.00 0.00 C ATOM 969 C ARG A 61 -7.495 1.205 -8.142 1.00 0.00 C ATOM 970 O ARG A 61 -7.591 2.344 -8.601 1.00 0.00 O ATOM 971 CB ARG A 61 -6.900 -0.595 -9.793 1.00 0.00 C ATOM 972 CG ARG A 61 -7.586 0.207 -10.887 1.00 0.00 C ATOM 973 CD ARG A 61 -7.862 -0.638 -12.117 1.00 0.00 C ATOM 974 NE ARG A 61 -8.541 -1.899 -11.798 1.00 0.00 N ATOM 975 CZ ARG A 61 -9.620 -2.347 -12.444 1.00 0.00 C ATOM 976 NH1 ARG A 61 -10.203 -1.598 -13.375 1.00 0.00 N ATOM 977 NH2 ARG A 61 -10.120 -3.542 -12.150 1.00 0.00 N ATOM 0 H ARG A 61 -6.237 -1.583 -7.610 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.550 0.840 -8.958 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.055 -1.130 -10.225 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.595 -1.346 -9.418 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -8.524 0.612 -10.507 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -6.960 1.056 -11.162 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.474 -0.067 -12.815 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.921 -0.855 -12.622 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.167 -2.467 -11.038 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -9.826 -0.677 -13.598 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -11.027 -1.945 -13.866 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -9.680 -4.116 -11.431 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.944 -3.885 -12.643 1.00 0.00 H new ATOM 991 N LEU A 62 -8.310 0.729 -7.211 1.00 0.00 N ATOM 992 CA LEU A 62 -9.350 1.551 -6.611 1.00 0.00 C ATOM 993 C LEU A 62 -8.725 2.564 -5.659 1.00 0.00 C ATOM 994 O LEU A 62 -9.086 3.743 -5.658 1.00 0.00 O ATOM 995 CB LEU A 62 -10.358 0.676 -5.860 1.00 0.00 C ATOM 996 CG LEU A 62 -11.178 -0.279 -6.725 1.00 0.00 C ATOM 997 CD1 LEU A 62 -12.128 -1.090 -5.854 1.00 0.00 C ATOM 998 CD2 LEU A 62 -11.947 0.493 -7.787 1.00 0.00 C ATOM 0 H LEU A 62 -8.270 -0.226 -6.854 1.00 0.00 H new ATOM 0 HA LEU A 62 -9.876 2.083 -7.404 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -9.819 0.091 -5.115 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -11.044 1.327 -5.319 1.00 0.00 H new ATOM 0 HG LEU A 62 -10.499 -0.967 -7.230 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -12.708 -1.768 -6.481 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -11.554 -1.668 -5.130 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -12.803 -0.416 -5.327 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -12.526 -0.202 -8.395 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -12.621 1.202 -7.305 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -11.246 1.034 -8.423 1.00 0.00 H new ATOM 1010 N LEU A 63 -7.783 2.094 -4.850 1.00 0.00 N ATOM 1011 CA LEU A 63 -7.049 2.961 -3.938 1.00 0.00 C ATOM 1012 C LEU A 63 -6.259 4.016 -4.711 1.00 0.00 C ATOM 1013 O LEU A 63 -6.351 5.210 -4.423 1.00 0.00 O ATOM 1014 CB LEU A 63 -6.115 2.144 -3.047 1.00 0.00 C ATOM 1015 CG LEU A 63 -6.718 1.689 -1.715 1.00 0.00 C ATOM 1016 CD1 LEU A 63 -7.229 2.886 -0.921 1.00 0.00 C ATOM 1017 CD2 LEU A 63 -7.834 0.681 -1.933 1.00 0.00 C ATOM 0 H LEU A 63 -7.509 1.112 -4.808 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.773 3.470 -3.302 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.790 1.263 -3.600 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -5.224 2.738 -2.841 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.930 1.201 -1.141 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -7.654 2.542 0.022 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.403 3.568 -0.720 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.996 3.404 -1.497 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -8.243 0.376 -0.969 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.622 1.135 -2.534 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -7.439 -0.192 -2.452 1.00 0.00 H new ATOM 1029 N SER A 64 -5.507 3.566 -5.708 1.00 0.00 N ATOM 1030 CA SER A 64 -4.719 4.458 -6.546 1.00 0.00 C ATOM 1031 C SER A 64 -5.574 4.968 -7.707 1.00 0.00 C ATOM 1032 O SER A 64 -5.285 4.715 -8.880 1.00 0.00 O ATOM 1033 CB SER A 64 -3.464 3.737 -7.061 1.00 0.00 C ATOM 1034 OG SER A 64 -2.604 4.621 -7.765 1.00 0.00 O ATOM 0 H SER A 64 -5.427 2.580 -5.956 1.00 0.00 H new ATOM 0 HA SER A 64 -4.395 5.314 -5.953 1.00 0.00 H new ATOM 0 HB2 SER A 64 -2.926 3.297 -6.221 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.758 2.917 -7.716 1.00 0.00 H new ATOM 0 HG SER A 64 -3.064 4.960 -8.561 1.00 0.00 H new