USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 400 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 31 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 10 GLN :FLIP amide:sc= 0.0955 F(o=-1,f=0.77) USER MOD Set 2.2: A 14 THR OG1 : rot 140:sc= 0.678 USER MOD Single : A 7 MET CE :methyl -174:sc= -0.0442 (180deg=-0.157) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0264 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 SER OG : rot 69:sc= 0.681 USER MOD Single : A 24 MET CE :methyl -174:sc= -0.446 (180deg=-0.554) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -15:sc= 0.554 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HE2:sc= -0.404 K(o=-0.4,f=-3.5!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -110:sc= 1.36 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.0132 F(o=-1.1,f=-0.013) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N MET A 7 16.737 0.234 -1.760 1.00 53.32 N ATOM 88 CA MET A 7 15.405 0.673 -1.363 1.00 1.03 C ATOM 89 C MET A 7 14.387 -0.415 -1.701 1.00 41.02 C ATOM 90 O MET A 7 14.662 -1.272 -2.544 1.00 20.22 O ATOM 91 CB MET A 7 15.057 1.954 -2.125 1.00 44.34 C ATOM 92 CG MET A 7 16.049 3.083 -1.831 1.00 12.01 C ATOM 93 SD MET A 7 16.249 3.576 -0.089 1.00 72.53 S ATOM 94 CE MET A 7 14.520 3.718 0.448 1.00 64.14 C ATOM 0 HA MET A 7 15.383 0.864 -0.290 1.00 1.03 H new ATOM 0 HB2 MET A 7 15.049 1.748 -3.195 1.00 44.34 H new ATOM 0 HB3 MET A 7 14.051 2.275 -1.854 1.00 44.34 H new ATOM 0 HG2 MET A 7 17.025 2.784 -2.213 1.00 12.01 H new ATOM 0 HG3 MET A 7 15.740 3.961 -2.398 1.00 12.01 H new ATOM 0 HE1 MET A 7 14.486 4.116 1.462 1.00 64.14 H new ATOM 0 HE2 MET A 7 13.984 4.389 -0.223 1.00 64.14 H new ATOM 0 HE3 MET A 7 14.051 2.734 0.428 1.00 64.14 H new ATOM 102 N LYS A 8 13.206 -0.361 -1.083 1.00 12.23 N ATOM 103 CA LYS A 8 12.147 -1.348 -1.289 1.00 64.54 C ATOM 104 C LYS A 8 11.637 -1.338 -2.728 1.00 72.12 C ATOM 105 O LYS A 8 11.502 -0.286 -3.365 1.00 35.54 O ATOM 106 CB LYS A 8 10.996 -1.149 -0.290 1.00 55.02 C ATOM 107 CG LYS A 8 11.462 -1.555 1.110 1.00 34.20 C ATOM 108 CD LYS A 8 10.331 -1.579 2.136 1.00 74.24 C ATOM 109 CE LYS A 8 10.990 -1.784 3.507 1.00 64.52 C ATOM 110 NZ LYS A 8 10.143 -1.357 4.634 1.00 0.10 N ATOM 0 H LYS A 8 12.957 0.374 -0.421 1.00 12.23 H new ATOM 0 HA LYS A 8 12.582 -2.331 -1.105 1.00 64.54 H new ATOM 0 HB2 LYS A 8 10.675 -0.107 -0.291 1.00 55.02 H new ATOM 0 HB3 LYS A 8 10.135 -1.748 -0.587 1.00 55.02 H new ATOM 0 HG2 LYS A 8 11.921 -2.542 1.061 1.00 34.20 H new ATOM 0 HG3 LYS A 8 12.233 -0.861 1.445 1.00 34.20 H new ATOM 0 HD2 LYS A 8 9.766 -0.647 2.113 1.00 74.24 H new ATOM 0 HD3 LYS A 8 9.628 -2.383 1.919 1.00 74.24 H new ATOM 0 HE2 LYS A 8 11.238 -2.838 3.628 1.00 64.52 H new ATOM 0 HE3 LYS A 8 11.928 -1.230 3.537 1.00 64.52 H new ATOM 0 HZ1 LYS A 8 10.647 -1.522 5.529 1.00 0.10 H new ATOM 0 HZ2 LYS A 8 9.926 -0.344 4.541 1.00 0.10 H new ATOM 0 HZ3 LYS A 8 9.258 -1.903 4.629 1.00 0.10 H new ATOM 120 N THR A 9 11.345 -2.526 -3.250 1.00 44.13 N ATOM 121 CA THR A 9 10.825 -2.687 -4.597 1.00 64.22 C ATOM 122 C THR A 9 9.333 -2.358 -4.656 1.00 24.22 C ATOM 123 O THR A 9 8.668 -2.181 -3.632 1.00 44.24 O ATOM 124 CB THR A 9 11.128 -4.108 -5.101 1.00 74.22 C ATOM 125 OG1 THR A 9 10.785 -5.105 -4.155 1.00 2.13 O ATOM 126 CG2 THR A 9 12.610 -4.212 -5.437 1.00 44.41 C ATOM 0 H THR A 9 11.464 -3.405 -2.746 1.00 44.13 H new ATOM 0 HA THR A 9 11.323 -1.980 -5.260 1.00 64.22 H new ATOM 0 HB THR A 9 10.518 -4.282 -5.987 1.00 74.22 H new ATOM 0 HG1 THR A 9 10.994 -5.989 -4.521 1.00 2.13 H new ATOM 0 HG21 THR A 9 12.832 -5.217 -5.795 1.00 44.41 H new ATOM 0 HG22 THR A 9 12.859 -3.487 -6.212 1.00 44.41 H new ATOM 0 HG23 THR A 9 13.201 -4.006 -4.544 1.00 44.41 H new ATOM 134 N GLN A 10 8.806 -2.302 -5.879 1.00 23.30 N ATOM 135 CA GLN A 10 7.384 -2.230 -6.159 1.00 44.11 C ATOM 136 C GLN A 10 6.695 -3.408 -5.475 1.00 34.42 C ATOM 137 O GLN A 10 5.691 -3.172 -4.799 1.00 44.32 O ATOM 138 CB GLN A 10 7.217 -2.238 -7.692 1.00 21.50 C ATOM 139 CG GLN A 10 5.849 -1.838 -8.250 1.00 22.40 C ATOM 140 CD GLN A 10 4.696 -2.754 -7.868 1.00 21.30 C ATOM 141 OE1 GLN A 10 3.626 -2.169 -7.374 1.00 43.33 O flip ATOM 142 NE2 GLN A 10 4.707 -3.962 -8.069 1.00 33.21 N flip ATOM 0 H GLN A 10 9.379 -2.306 -6.723 1.00 23.30 H new ATOM 0 HA GLN A 10 6.922 -1.322 -5.771 1.00 44.11 H new ATOM 0 HB2 GLN A 10 7.964 -1.567 -8.116 1.00 21.50 H new ATOM 0 HB3 GLN A 10 7.448 -3.241 -8.052 1.00 21.50 H new ATOM 0 HG2 GLN A 10 5.617 -0.829 -7.909 1.00 22.40 H new ATOM 0 HG3 GLN A 10 5.916 -1.800 -9.337 1.00 22.40 H new ATOM 0 HE21 GLN A 10 5.541 -4.408 -8.452 1.00 33.21 H new ATOM 0 HE22 GLN A 10 3.883 -4.522 -7.853 1.00 33.21 H new ATOM 149 N GLU A 11 7.252 -4.623 -5.614 1.00 72.34 N ATOM 150 CA GLU A 11 6.765 -5.823 -4.969 1.00 54.12 C ATOM 151 C GLU A 11 6.664 -5.611 -3.463 1.00 22.20 C ATOM 152 O GLU A 11 5.562 -5.741 -2.952 1.00 44.43 O ATOM 153 CB GLU A 11 7.625 -7.046 -5.343 1.00 11.21 C ATOM 154 CG GLU A 11 6.786 -8.307 -5.093 1.00 54.11 C ATOM 155 CD GLU A 11 7.451 -9.631 -5.497 1.00 0.04 C ATOM 156 OE1 GLU A 11 8.679 -9.805 -5.316 1.00 34.40 O ATOM 157 OE2 GLU A 11 6.733 -10.531 -6.001 1.00 53.43 O ATOM 0 H GLU A 11 8.074 -4.787 -6.196 1.00 72.34 H new ATOM 0 HA GLU A 11 5.760 -6.035 -5.333 1.00 54.12 H new ATOM 0 HB2 GLU A 11 7.931 -6.992 -6.388 1.00 11.21 H new ATOM 0 HB3 GLU A 11 8.536 -7.069 -4.745 1.00 11.21 H new ATOM 0 HG2 GLU A 11 6.538 -8.353 -4.033 1.00 54.11 H new ATOM 0 HG3 GLU A 11 5.846 -8.211 -5.637 1.00 54.11 H new ATOM 162 N GLU A 12 7.744 -5.234 -2.761 1.00 4.21 N ATOM 163 CA GLU A 12 7.712 -5.089 -1.305 1.00 40.25 C ATOM 164 C GLU A 12 6.620 -4.117 -0.872 1.00 3.00 C ATOM 165 O GLU A 12 5.846 -4.419 0.031 1.00 72.54 O ATOM 166 CB GLU A 12 9.064 -4.604 -0.759 1.00 53.34 C ATOM 167 CG GLU A 12 10.054 -5.753 -0.571 1.00 41.03 C ATOM 168 CD GLU A 12 11.247 -5.335 0.290 1.00 61.54 C ATOM 169 OE1 GLU A 12 11.057 -5.115 1.510 1.00 15.13 O ATOM 170 OE2 GLU A 12 12.372 -5.279 -0.260 1.00 24.40 O ATOM 0 H GLU A 12 8.649 -5.025 -3.182 1.00 4.21 H new ATOM 0 HA GLU A 12 7.498 -6.076 -0.894 1.00 40.25 H new ATOM 0 HB2 GLU A 12 9.488 -3.869 -1.443 1.00 53.34 H new ATOM 0 HB3 GLU A 12 8.909 -4.100 0.195 1.00 53.34 H new ATOM 0 HG2 GLU A 12 9.547 -6.598 -0.105 1.00 41.03 H new ATOM 0 HG3 GLU A 12 10.408 -6.091 -1.545 1.00 41.03 H new ATOM 175 N LEU A 13 6.555 -2.939 -1.491 1.00 1.42 N ATOM 176 CA LEU A 13 5.618 -1.913 -1.050 1.00 3.30 C ATOM 177 C LEU A 13 4.167 -2.366 -1.272 1.00 20.11 C ATOM 178 O LEU A 13 3.322 -2.186 -0.392 1.00 72.21 O ATOM 179 CB LEU A 13 5.960 -0.579 -1.742 1.00 23.13 C ATOM 180 CG LEU A 13 7.309 0.030 -1.288 1.00 72.53 C ATOM 181 CD1 LEU A 13 7.509 1.393 -1.950 1.00 41.23 C ATOM 182 CD2 LEU A 13 7.458 0.224 0.228 1.00 35.33 C ATOM 0 H LEU A 13 7.133 -2.676 -2.289 1.00 1.42 H new ATOM 0 HA LEU A 13 5.714 -1.753 0.024 1.00 3.30 H new ATOM 0 HB2 LEU A 13 5.987 -0.736 -2.820 1.00 23.13 H new ATOM 0 HB3 LEU A 13 5.163 0.138 -1.544 1.00 23.13 H new ATOM 0 HG LEU A 13 8.060 -0.699 -1.592 1.00 72.53 H new ATOM 0 HD11 LEU A 13 8.460 1.818 -1.628 1.00 41.23 H new ATOM 0 HD12 LEU A 13 7.513 1.274 -3.033 1.00 41.23 H new ATOM 0 HD13 LEU A 13 6.697 2.060 -1.662 1.00 41.23 H new ATOM 0 HD21 LEU A 13 8.435 0.655 0.445 1.00 35.33 H new ATOM 0 HD22 LEU A 13 6.677 0.894 0.588 1.00 35.33 H new ATOM 0 HD23 LEU A 13 7.368 -0.740 0.729 1.00 35.33 H new ATOM 193 N THR A 14 3.864 -2.985 -2.414 1.00 64.15 N ATOM 194 CA THR A 14 2.565 -3.605 -2.672 1.00 31.54 C ATOM 195 C THR A 14 2.285 -4.742 -1.681 1.00 31.43 C ATOM 196 O THR A 14 1.175 -4.815 -1.147 1.00 40.14 O ATOM 197 CB THR A 14 2.529 -4.069 -4.139 1.00 41.22 C ATOM 198 OG1 THR A 14 2.466 -2.908 -4.943 1.00 20.11 O ATOM 199 CG2 THR A 14 1.322 -4.922 -4.533 1.00 13.12 C ATOM 0 H THR A 14 4.519 -3.070 -3.191 1.00 64.15 H new ATOM 0 HA THR A 14 1.765 -2.880 -2.519 1.00 31.54 H new ATOM 0 HB THR A 14 3.416 -4.687 -4.278 1.00 41.22 H new ATOM 0 HG1 THR A 14 3.038 -3.024 -5.730 1.00 20.11 H new ATOM 0 HG21 THR A 14 1.397 -5.194 -5.586 1.00 13.12 H new ATOM 0 HG22 THR A 14 1.302 -5.827 -3.925 1.00 13.12 H new ATOM 0 HG23 THR A 14 0.406 -4.354 -4.369 1.00 13.12 H new ATOM 207 N GLU A 15 3.266 -5.607 -1.429 1.00 4.30 N ATOM 208 CA GLU A 15 3.179 -6.743 -0.528 1.00 22.51 C ATOM 209 C GLU A 15 2.790 -6.266 0.857 1.00 3.42 C ATOM 210 O GLU A 15 1.781 -6.728 1.363 1.00 4.03 O ATOM 211 CB GLU A 15 4.511 -7.504 -0.491 1.00 42.35 C ATOM 212 CG GLU A 15 4.625 -8.506 -1.642 1.00 4.40 C ATOM 213 CD GLU A 15 3.861 -9.778 -1.301 1.00 21.53 C ATOM 214 OE1 GLU A 15 4.461 -10.622 -0.589 1.00 33.12 O ATOM 215 OE2 GLU A 15 2.696 -9.917 -1.727 1.00 32.43 O ATOM 0 H GLU A 15 4.182 -5.527 -1.870 1.00 4.30 H new ATOM 0 HA GLU A 15 2.413 -7.429 -0.890 1.00 22.51 H new ATOM 0 HB2 GLU A 15 5.337 -6.794 -0.544 1.00 42.35 H new ATOM 0 HB3 GLU A 15 4.603 -8.030 0.459 1.00 42.35 H new ATOM 0 HG2 GLU A 15 4.228 -8.068 -2.558 1.00 4.40 H new ATOM 0 HG3 GLU A 15 5.673 -8.740 -1.829 1.00 4.40 H new ATOM 220 N ILE A 16 3.514 -5.304 1.436 1.00 75.51 N ATOM 221 CA ILE A 16 3.230 -4.747 2.757 1.00 12.03 C ATOM 222 C ILE A 16 1.753 -4.334 2.834 1.00 53.33 C ATOM 223 O ILE A 16 1.042 -4.699 3.771 1.00 12.23 O ATOM 224 CB ILE A 16 4.196 -3.564 3.029 1.00 73.13 C ATOM 225 CG1 ILE A 16 5.661 -4.034 3.182 1.00 20.54 C ATOM 226 CG2 ILE A 16 3.787 -2.775 4.288 1.00 43.45 C ATOM 227 CD1 ILE A 16 6.687 -2.946 2.841 1.00 32.53 C ATOM 0 H ILE A 16 4.329 -4.884 0.989 1.00 75.51 H new ATOM 0 HA ILE A 16 3.396 -5.493 3.535 1.00 12.03 H new ATOM 0 HB ILE A 16 4.126 -2.912 2.158 1.00 73.13 H new ATOM 0 HG12 ILE A 16 5.823 -4.368 4.207 1.00 20.54 H new ATOM 0 HG13 ILE A 16 5.828 -4.896 2.536 1.00 20.54 H new ATOM 0 HG21 ILE A 16 4.487 -1.954 4.446 1.00 43.45 H new ATOM 0 HG22 ILE A 16 2.782 -2.374 4.156 1.00 43.45 H new ATOM 0 HG23 ILE A 16 3.803 -3.437 5.154 1.00 43.45 H new ATOM 0 HD11 ILE A 16 7.694 -3.343 2.969 1.00 32.53 H new ATOM 0 HD12 ILE A 16 6.551 -2.629 1.807 1.00 32.53 H new ATOM 0 HD13 ILE A 16 6.546 -2.092 3.504 1.00 32.53 H new ATOM 238 N VAL A 17 1.265 -3.584 1.839 1.00 24.24 N ATOM 239 CA VAL A 17 -0.112 -3.111 1.847 1.00 43.11 C ATOM 240 C VAL A 17 -1.094 -4.291 1.781 1.00 1.13 C ATOM 241 O VAL A 17 -2.098 -4.308 2.506 1.00 12.10 O ATOM 242 CB VAL A 17 -0.311 -2.047 0.746 1.00 33.54 C ATOM 243 CG1 VAL A 17 -1.783 -1.655 0.541 1.00 52.35 C ATOM 244 CG2 VAL A 17 0.466 -0.782 1.147 1.00 33.30 C ATOM 0 H VAL A 17 1.806 -3.296 1.024 1.00 24.24 H new ATOM 0 HA VAL A 17 -0.332 -2.611 2.790 1.00 43.11 H new ATOM 0 HB VAL A 17 0.049 -2.479 -0.188 1.00 33.54 H new ATOM 0 HG11 VAL A 17 -1.853 -0.904 -0.246 1.00 52.35 H new ATOM 0 HG12 VAL A 17 -2.358 -2.536 0.255 1.00 52.35 H new ATOM 0 HG13 VAL A 17 -2.183 -1.247 1.469 1.00 52.35 H new ATOM 0 HG21 VAL A 17 0.337 -0.018 0.380 1.00 33.30 H new ATOM 0 HG22 VAL A 17 0.087 -0.409 2.099 1.00 33.30 H new ATOM 0 HG23 VAL A 17 1.525 -1.022 1.247 1.00 33.30 H new ATOM 254 N ARG A 18 -0.829 -5.285 0.933 1.00 43.35 N ATOM 255 CA ARG A 18 -1.697 -6.446 0.785 1.00 40.41 C ATOM 256 C ARG A 18 -1.697 -7.289 2.040 1.00 74.11 C ATOM 257 O ARG A 18 -2.765 -7.650 2.510 1.00 35.34 O ATOM 258 CB ARG A 18 -1.213 -7.289 -0.390 1.00 12.41 C ATOM 259 CG ARG A 18 -2.210 -8.405 -0.732 1.00 24.40 C ATOM 260 CD ARG A 18 -1.615 -9.299 -1.812 1.00 40.35 C ATOM 261 NE ARG A 18 -2.556 -10.352 -2.214 1.00 11.13 N ATOM 262 CZ ARG A 18 -2.207 -11.491 -2.817 1.00 51.15 C ATOM 263 NH1 ARG A 18 -0.935 -11.731 -3.120 1.00 61.24 N ATOM 264 NH2 ARG A 18 -3.129 -12.392 -3.129 1.00 15.42 N ATOM 0 H ARG A 18 -0.006 -5.305 0.331 1.00 43.35 H new ATOM 0 HA ARG A 18 -2.714 -6.097 0.606 1.00 40.41 H new ATOM 0 HB2 ARG A 18 -1.067 -6.650 -1.261 1.00 12.41 H new ATOM 0 HB3 ARG A 18 -0.244 -7.727 -0.150 1.00 12.41 H new ATOM 0 HG2 ARG A 18 -2.436 -8.992 0.158 1.00 24.40 H new ATOM 0 HG3 ARG A 18 -3.150 -7.975 -1.077 1.00 24.40 H new ATOM 0 HD2 ARG A 18 -1.349 -8.696 -2.680 1.00 40.35 H new ATOM 0 HD3 ARG A 18 -0.694 -9.752 -1.445 1.00 40.35 H new ATOM 0 HE ARG A 18 -3.546 -10.203 -2.019 1.00 11.13 H new ATOM 0 HH11 ARG A 18 -0.218 -11.043 -2.892 1.00 61.24 H new ATOM 0 HH12 ARG A 18 -0.676 -12.604 -3.581 1.00 61.24 H new ATOM 0 HH21 ARG A 18 -4.109 -12.216 -2.908 1.00 15.42 H new ATOM 0 HH22 ARG A 18 -2.858 -13.261 -3.590 1.00 15.42 H new ATOM 275 N ASP A 19 -0.520 -7.605 2.556 1.00 40.42 N ATOM 276 CA ASP A 19 -0.269 -8.591 3.594 1.00 23.14 C ATOM 277 C ASP A 19 -0.843 -8.158 4.942 1.00 64.52 C ATOM 278 O ASP A 19 -0.961 -8.966 5.863 1.00 32.43 O ATOM 279 CB ASP A 19 1.247 -8.812 3.675 1.00 53.31 C ATOM 280 CG ASP A 19 1.593 -10.001 4.559 1.00 2.30 C ATOM 281 OD1 ASP A 19 1.230 -11.139 4.185 1.00 32.32 O ATOM 282 OD2 ASP A 19 2.226 -9.795 5.621 1.00 63.42 O ATOM 0 H ASP A 19 0.338 -7.152 2.242 1.00 40.42 H new ATOM 0 HA ASP A 19 -0.771 -9.525 3.342 1.00 23.14 H new ATOM 0 HB2 ASP A 19 1.646 -8.974 2.674 1.00 53.31 H new ATOM 0 HB3 ASP A 19 1.726 -7.915 4.067 1.00 53.31 H new ATOM 286 N HIS A 20 -1.220 -6.882 5.046 1.00 43.43 N ATOM 287 CA HIS A 20 -2.073 -6.360 6.108 1.00 63.14 C ATOM 288 C HIS A 20 -3.538 -6.650 5.766 1.00 15.32 C ATOM 289 O HIS A 20 -4.255 -7.309 6.522 1.00 71.13 O ATOM 290 CB HIS A 20 -1.850 -4.851 6.270 1.00 3.00 C ATOM 291 CG HIS A 20 -0.577 -4.437 6.971 1.00 72.12 C ATOM 292 ND1 HIS A 20 0.492 -5.231 7.325 1.00 54.34 N ATOM 293 CD2 HIS A 20 -0.311 -3.177 7.432 1.00 3.21 C ATOM 294 CE1 HIS A 20 1.379 -4.461 7.972 1.00 2.41 C ATOM 295 NE2 HIS A 20 0.921 -3.202 8.089 1.00 33.53 N ATOM 0 H HIS A 20 -0.932 -6.168 4.376 1.00 43.43 H new ATOM 0 HA HIS A 20 -1.821 -6.847 7.050 1.00 63.14 H new ATOM 0 HB2 HIS A 20 -1.860 -4.395 5.280 1.00 3.00 H new ATOM 0 HB3 HIS A 20 -2.695 -4.437 6.820 1.00 3.00 H new ATOM 0 HD2 HIS A 20 -0.945 -2.311 7.309 1.00 3.21 H new ATOM 0 HE1 HIS A 20 2.331 -4.805 8.348 1.00 2.41 H new ATOM 0 HE2 HIS A 20 1.380 -2.423 8.562 1.00 33.53 H new ATOM 302 N PHE A 21 -4.022 -6.104 4.644 1.00 31.13 N ATOM 303 CA PHE A 21 -5.444 -6.107 4.311 1.00 60.25 C ATOM 304 C PHE A 21 -5.972 -7.526 4.009 1.00 42.04 C ATOM 305 O PHE A 21 -7.172 -7.766 4.122 1.00 35.52 O ATOM 306 CB PHE A 21 -5.719 -5.103 3.175 1.00 20.51 C ATOM 307 CG PHE A 21 -7.004 -4.289 3.290 1.00 73.42 C ATOM 308 CD1 PHE A 21 -8.114 -4.721 4.043 1.00 24.50 C ATOM 309 CD2 PHE A 21 -7.059 -3.023 2.687 1.00 15.00 C ATOM 310 CE1 PHE A 21 -9.204 -3.871 4.285 1.00 33.52 C ATOM 311 CE2 PHE A 21 -8.180 -2.193 2.874 1.00 75.41 C ATOM 312 CZ PHE A 21 -9.241 -2.601 3.697 1.00 60.34 C ATOM 0 H PHE A 21 -3.436 -5.649 3.944 1.00 31.13 H new ATOM 0 HA PHE A 21 -6.006 -5.778 5.185 1.00 60.25 H new ATOM 0 HB2 PHE A 21 -4.879 -4.411 3.119 1.00 20.51 H new ATOM 0 HB3 PHE A 21 -5.744 -5.651 2.233 1.00 20.51 H new ATOM 0 HD1 PHE A 21 -8.126 -5.725 4.441 1.00 24.50 H new ATOM 0 HD2 PHE A 21 -6.236 -2.684 2.076 1.00 15.00 H new ATOM 0 HE1 PHE A 21 -10.012 -4.196 4.923 1.00 33.52 H new ATOM 0 HE2 PHE A 21 -8.224 -1.234 2.380 1.00 75.41 H new ATOM 0 HZ PHE A 21 -10.078 -1.942 3.875 1.00 60.34 H new ATOM 321 N SER A 22 -5.103 -8.494 3.698 1.00 35.20 N ATOM 322 CA SER A 22 -5.464 -9.891 3.475 1.00 51.33 C ATOM 323 C SER A 22 -6.242 -10.460 4.652 1.00 31.30 C ATOM 324 O SER A 22 -7.113 -11.313 4.477 1.00 13.03 O ATOM 325 CB SER A 22 -4.192 -10.723 3.233 1.00 33.32 C ATOM 326 OG SER A 22 -3.209 -10.556 4.250 1.00 51.21 O ATOM 0 H SER A 22 -4.104 -8.319 3.593 1.00 35.20 H new ATOM 0 HA SER A 22 -6.107 -9.939 2.596 1.00 51.33 H new ATOM 0 HB2 SER A 22 -4.462 -11.777 3.168 1.00 33.32 H new ATOM 0 HB3 SER A 22 -3.761 -10.444 2.271 1.00 33.32 H new ATOM 0 HG SER A 22 -3.528 -10.963 5.083 1.00 51.21 H new ATOM 331 N ASP A 23 -5.922 -9.974 5.847 1.00 44.34 N ATOM 332 CA ASP A 23 -6.400 -10.535 7.093 1.00 21.50 C ATOM 333 C ASP A 23 -7.706 -9.859 7.505 1.00 13.41 C ATOM 334 O ASP A 23 -8.363 -10.324 8.433 1.00 31.10 O ATOM 335 CB ASP A 23 -5.332 -10.348 8.181 1.00 34.44 C ATOM 336 CG ASP A 23 -4.017 -11.110 7.957 1.00 74.44 C ATOM 337 OD1 ASP A 23 -3.789 -11.688 6.869 1.00 3.21 O ATOM 338 OD2 ASP A 23 -3.195 -11.118 8.906 1.00 2.44 O ATOM 0 H ASP A 23 -5.313 -9.166 5.972 1.00 44.34 H new ATOM 0 HA ASP A 23 -6.591 -11.600 6.962 1.00 21.50 H new ATOM 0 HB2 ASP A 23 -5.106 -9.285 8.264 1.00 34.44 H new ATOM 0 HB3 ASP A 23 -5.754 -10.660 9.137 1.00 34.44 H new ATOM 342 N MET A 24 -8.096 -8.767 6.832 1.00 72.42 N ATOM 343 CA MET A 24 -9.185 -7.876 7.237 1.00 23.31 C ATOM 344 C MET A 24 -10.392 -7.970 6.289 1.00 73.43 C ATOM 345 O MET A 24 -11.320 -7.165 6.394 1.00 23.42 O ATOM 346 CB MET A 24 -8.670 -6.430 7.404 1.00 33.51 C ATOM 347 CG MET A 24 -7.557 -6.279 8.446 1.00 24.33 C ATOM 348 SD MET A 24 -7.020 -4.574 8.803 1.00 31.43 S ATOM 349 CE MET A 24 -6.142 -4.098 7.297 1.00 41.41 C ATOM 0 H MET A 24 -7.647 -8.473 5.965 1.00 72.42 H new ATOM 0 HA MET A 24 -9.547 -8.207 8.210 1.00 23.31 H new ATOM 0 HB2 MET A 24 -8.303 -6.073 6.442 1.00 33.51 H new ATOM 0 HB3 MET A 24 -9.505 -5.788 7.685 1.00 33.51 H new ATOM 0 HG2 MET A 24 -7.894 -6.735 9.377 1.00 24.33 H new ATOM 0 HG3 MET A 24 -6.691 -6.848 8.108 1.00 24.33 H new ATOM 0 HE1 MET A 24 -5.680 -3.121 7.439 1.00 41.41 H new ATOM 0 HE2 MET A 24 -5.371 -4.836 7.077 1.00 41.41 H new ATOM 0 HE3 MET A 24 -6.845 -4.049 6.466 1.00 41.41 H new ATOM 357 N GLY A 25 -10.417 -8.937 5.365 1.00 11.14 N ATOM 358 CA GLY A 25 -11.574 -9.211 4.516 1.00 4.20 C ATOM 359 C GLY A 25 -11.144 -9.587 3.104 1.00 42.14 C ATOM 360 O GLY A 25 -10.067 -10.154 2.919 1.00 3.41 O ATOM 0 H GLY A 25 -9.626 -9.555 5.187 1.00 11.14 H new ATOM 0 HA2 GLY A 25 -12.162 -10.021 4.948 1.00 4.20 H new ATOM 0 HA3 GLY A 25 -12.219 -8.333 4.481 1.00 4.20 H new ATOM 364 N GLU A 26 -11.996 -9.325 2.111 1.00 43.52 N ATOM 365 CA GLU A 26 -11.775 -9.690 0.716 1.00 35.31 C ATOM 366 C GLU A 26 -11.749 -8.431 -0.138 1.00 14.52 C ATOM 367 O GLU A 26 -12.782 -7.834 -0.467 1.00 52.34 O ATOM 368 CB GLU A 26 -12.815 -10.696 0.237 1.00 32.42 C ATOM 369 CG GLU A 26 -12.586 -12.056 0.898 1.00 55.42 C ATOM 370 CD GLU A 26 -13.728 -13.013 0.581 1.00 4.51 C ATOM 371 OE1 GLU A 26 -14.897 -12.658 0.848 1.00 15.51 O ATOM 372 OE2 GLU A 26 -13.448 -14.147 0.143 1.00 1.23 O ATOM 0 H GLU A 26 -12.881 -8.840 2.262 1.00 43.52 H new ATOM 0 HA GLU A 26 -10.808 -10.184 0.620 1.00 35.31 H new ATOM 0 HB2 GLU A 26 -13.816 -10.334 0.473 1.00 32.42 H new ATOM 0 HB3 GLU A 26 -12.760 -10.797 -0.847 1.00 32.42 H new ATOM 0 HG2 GLU A 26 -11.644 -12.480 0.550 1.00 55.42 H new ATOM 0 HG3 GLU A 26 -12.500 -11.931 1.977 1.00 55.42 H new ATOM 377 N ILE A 27 -10.523 -8.029 -0.454 1.00 11.20 N ATOM 378 CA ILE A 27 -10.197 -6.964 -1.381 1.00 35.33 C ATOM 379 C ILE A 27 -10.611 -7.470 -2.768 1.00 20.44 C ATOM 380 O ILE A 27 -10.313 -8.611 -3.126 1.00 42.33 O ATOM 381 CB ILE A 27 -8.681 -6.645 -1.333 1.00 14.20 C ATOM 382 CG1 ILE A 27 -8.035 -6.631 0.077 1.00 24.13 C ATOM 383 CG2 ILE A 27 -8.412 -5.287 -2.001 1.00 4.43 C ATOM 384 CD1 ILE A 27 -6.547 -7.001 0.019 1.00 42.52 C ATOM 0 H ILE A 27 -9.693 -8.461 -0.048 1.00 11.20 H new ATOM 0 HA ILE A 27 -10.717 -6.040 -1.129 1.00 35.33 H new ATOM 0 HB ILE A 27 -8.215 -7.473 -1.868 1.00 14.20 H new ATOM 0 HG12 ILE A 27 -8.148 -5.641 0.520 1.00 24.13 H new ATOM 0 HG13 ILE A 27 -8.560 -7.332 0.726 1.00 24.13 H new ATOM 0 HG21 ILE A 27 -7.345 -5.068 -1.964 1.00 4.43 H new ATOM 0 HG22 ILE A 27 -8.740 -5.321 -3.040 1.00 4.43 H new ATOM 0 HG23 ILE A 27 -8.961 -4.507 -1.473 1.00 4.43 H new ATOM 0 HD11 ILE A 27 -6.128 -6.981 1.025 1.00 42.52 H new ATOM 0 HD12 ILE A 27 -6.437 -8.001 -0.400 1.00 42.52 H new ATOM 0 HD13 ILE A 27 -6.018 -6.284 -0.609 1.00 42.52 H new ATOM 395 N ALA A 28 -11.266 -6.624 -3.554 1.00 55.51 N ATOM 396 CA ALA A 28 -11.509 -6.866 -4.969 1.00 22.00 C ATOM 397 C ALA A 28 -10.234 -6.523 -5.735 1.00 72.22 C ATOM 398 O ALA A 28 -9.644 -7.394 -6.375 1.00 71.35 O ATOM 399 CB ALA A 28 -12.691 -6.032 -5.478 1.00 24.31 C ATOM 0 H ALA A 28 -11.648 -5.739 -3.221 1.00 55.51 H new ATOM 0 HA ALA A 28 -11.768 -7.913 -5.124 1.00 22.00 H new ATOM 0 HB1 ALA A 28 -12.849 -6.233 -6.538 1.00 24.31 H new ATOM 0 HB2 ALA A 28 -13.590 -6.296 -4.921 1.00 24.31 H new ATOM 0 HB3 ALA A 28 -12.476 -4.973 -5.338 1.00 24.31 H new ATOM 405 N THR A 29 -9.781 -5.272 -5.646 1.00 43.32 N ATOM 406 CA THR A 29 -8.680 -4.752 -6.447 1.00 22.24 C ATOM 407 C THR A 29 -7.670 -4.076 -5.532 1.00 44.32 C ATOM 408 O THR A 29 -8.024 -3.208 -4.725 1.00 23.24 O ATOM 409 CB THR A 29 -9.205 -3.776 -7.504 1.00 73.04 C ATOM 410 OG1 THR A 29 -10.286 -4.330 -8.220 1.00 42.43 O ATOM 411 CG2 THR A 29 -8.120 -3.379 -8.506 1.00 2.10 C ATOM 0 H THR A 29 -10.177 -4.584 -5.005 1.00 43.32 H new ATOM 0 HA THR A 29 -8.188 -5.573 -6.969 1.00 22.24 H new ATOM 0 HB THR A 29 -9.533 -2.890 -6.960 1.00 73.04 H new ATOM 0 HG1 THR A 29 -10.602 -3.685 -8.886 1.00 42.43 H new ATOM 0 HG21 THR A 29 -8.536 -2.686 -9.237 1.00 2.10 H new ATOM 0 HG22 THR A 29 -7.296 -2.898 -7.979 1.00 2.10 H new ATOM 0 HG23 THR A 29 -7.754 -4.269 -9.017 1.00 2.10 H new ATOM 419 N LEU A 30 -6.406 -4.466 -5.689 1.00 1.50 N ATOM 420 CA LEU A 30 -5.253 -3.880 -5.031 1.00 35.11 C ATOM 421 C LEU A 30 -4.257 -3.551 -6.135 1.00 13.53 C ATOM 422 O LEU A 30 -3.894 -4.421 -6.929 1.00 32.32 O ATOM 423 CB LEU A 30 -4.718 -4.867 -3.984 1.00 42.55 C ATOM 424 CG LEU A 30 -3.609 -4.255 -3.107 1.00 14.12 C ATOM 425 CD1 LEU A 30 -3.757 -4.757 -1.670 1.00 13.43 C ATOM 426 CD2 LEU A 30 -2.213 -4.606 -3.624 1.00 54.51 C ATOM 0 H LEU A 30 -6.153 -5.236 -6.309 1.00 1.50 H new ATOM 0 HA LEU A 30 -5.482 -2.965 -4.484 1.00 35.11 H new ATOM 0 HB2 LEU A 30 -5.539 -5.197 -3.348 1.00 42.55 H new ATOM 0 HB3 LEU A 30 -4.331 -5.752 -4.489 1.00 42.55 H new ATOM 0 HG LEU A 30 -3.718 -3.171 -3.144 1.00 14.12 H new ATOM 0 HD11 LEU A 30 -2.972 -4.323 -1.050 1.00 13.43 H new ATOM 0 HD12 LEU A 30 -4.731 -4.462 -1.280 1.00 13.43 H new ATOM 0 HD13 LEU A 30 -3.673 -5.844 -1.654 1.00 13.43 H new ATOM 0 HD21 LEU A 30 -1.461 -4.155 -2.977 1.00 54.51 H new ATOM 0 HD22 LEU A 30 -2.087 -5.689 -3.626 1.00 54.51 H new ATOM 0 HD23 LEU A 30 -2.094 -4.225 -4.638 1.00 54.51 H new ATOM 437 N TYR A 31 -3.901 -2.276 -6.256 1.00 62.03 N ATOM 438 CA TYR A 31 -3.042 -1.720 -7.295 1.00 40.53 C ATOM 439 C TYR A 31 -2.387 -0.465 -6.733 1.00 1.12 C ATOM 440 O TYR A 31 -2.631 -0.104 -5.577 1.00 64.04 O ATOM 441 CB TYR A 31 -3.850 -1.427 -8.578 1.00 22.00 C ATOM 442 CG TYR A 31 -4.718 -0.174 -8.642 1.00 61.14 C ATOM 443 CD1 TYR A 31 -5.421 0.311 -7.520 1.00 3.41 C ATOM 444 CD2 TYR A 31 -4.856 0.491 -9.878 1.00 32.12 C ATOM 445 CE1 TYR A 31 -6.286 1.408 -7.643 1.00 14.31 C ATOM 446 CE2 TYR A 31 -5.687 1.617 -10.001 1.00 0.44 C ATOM 447 CZ TYR A 31 -6.407 2.073 -8.879 1.00 12.54 C ATOM 448 OH TYR A 31 -7.231 3.141 -8.995 1.00 14.33 O ATOM 0 H TYR A 31 -4.221 -1.566 -5.597 1.00 62.03 H new ATOM 0 HA TYR A 31 -2.270 -2.435 -7.579 1.00 40.53 H new ATOM 0 HB2 TYR A 31 -3.144 -1.379 -9.407 1.00 22.00 H new ATOM 0 HB3 TYR A 31 -4.498 -2.284 -8.761 1.00 22.00 H new ATOM 0 HD1 TYR A 31 -5.292 -0.166 -6.559 1.00 3.41 H new ATOM 0 HD2 TYR A 31 -4.316 0.130 -10.741 1.00 32.12 H new ATOM 0 HE1 TYR A 31 -6.859 1.743 -6.791 1.00 14.31 H new ATOM 0 HE2 TYR A 31 -5.773 2.129 -10.948 1.00 0.44 H new ATOM 0 HH TYR A 31 -7.196 3.483 -9.913 1.00 14.33 H new ATOM 457 N VAL A 32 -1.563 0.199 -7.529 1.00 54.15 N ATOM 458 CA VAL A 32 -0.816 1.369 -7.122 1.00 60.35 C ATOM 459 C VAL A 32 -1.077 2.420 -8.192 1.00 55.12 C ATOM 460 O VAL A 32 -1.107 2.130 -9.395 1.00 11.11 O ATOM 461 CB VAL A 32 0.677 0.999 -6.982 1.00 54.24 C ATOM 462 CG1 VAL A 32 1.474 2.066 -6.252 1.00 63.31 C ATOM 463 CG2 VAL A 32 0.894 -0.331 -6.232 1.00 51.52 C ATOM 0 H VAL A 32 -1.394 -0.071 -8.498 1.00 54.15 H new ATOM 0 HA VAL A 32 -1.119 1.758 -6.150 1.00 60.35 H new ATOM 0 HB VAL A 32 1.030 0.906 -8.009 1.00 54.24 H new ATOM 0 HG11 VAL A 32 2.517 1.756 -6.181 1.00 63.31 H new ATOM 0 HG12 VAL A 32 1.411 3.006 -6.800 1.00 63.31 H new ATOM 0 HG13 VAL A 32 1.067 2.203 -5.250 1.00 63.31 H new ATOM 0 HG21 VAL A 32 1.962 -0.540 -6.164 1.00 51.52 H new ATOM 0 HG22 VAL A 32 0.474 -0.256 -5.229 1.00 51.52 H new ATOM 0 HG23 VAL A 32 0.400 -1.138 -6.773 1.00 51.52 H new ATOM 473 N GLN A 33 -1.284 3.660 -7.762 1.00 3.30 N ATOM 474 CA GLN A 33 -1.377 4.793 -8.674 1.00 74.24 C ATOM 475 C GLN A 33 -0.101 5.645 -8.651 1.00 3.24 C ATOM 476 O GLN A 33 0.029 6.577 -9.448 1.00 52.54 O ATOM 477 CB GLN A 33 -2.699 5.549 -8.439 1.00 33.43 C ATOM 478 CG GLN A 33 -3.913 4.693 -8.861 1.00 31.30 C ATOM 479 CD GLN A 33 -5.114 5.542 -9.278 1.00 52.43 C ATOM 480 OE1 GLN A 33 -5.383 5.729 -10.469 1.00 22.03 O ATOM 481 NE2 GLN A 33 -5.863 6.090 -8.340 1.00 73.33 N ATOM 0 H GLN A 33 -1.391 3.907 -6.778 1.00 3.30 H new ATOM 0 HA GLN A 33 -1.426 4.444 -9.705 1.00 74.24 H new ATOM 0 HB2 GLN A 33 -2.787 5.815 -7.386 1.00 33.43 H new ATOM 0 HB3 GLN A 33 -2.694 6.481 -9.004 1.00 33.43 H new ATOM 0 HG2 GLN A 33 -3.626 4.045 -9.689 1.00 31.30 H new ATOM 0 HG3 GLN A 33 -4.201 4.044 -8.034 1.00 31.30 H new ATOM 0 HE21 GLN A 33 -5.642 5.936 -7.356 1.00 73.33 H new ATOM 0 HE22 GLN A 33 -6.663 6.667 -8.599 1.00 73.33 H new ATOM 488 N VAL A 34 0.880 5.310 -7.809 1.00 3.31 N ATOM 489 CA VAL A 34 2.031 6.164 -7.512 1.00 10.42 C ATOM 490 C VAL A 34 3.046 5.311 -6.731 1.00 73.15 C ATOM 491 O VAL A 34 2.710 4.791 -5.671 1.00 64.34 O ATOM 492 CB VAL A 34 1.536 7.452 -6.789 1.00 61.43 C ATOM 493 CG1 VAL A 34 0.511 7.196 -5.675 1.00 42.54 C ATOM 494 CG2 VAL A 34 2.672 8.309 -6.235 1.00 13.30 C ATOM 0 H VAL A 34 0.896 4.423 -7.306 1.00 3.31 H new ATOM 0 HA VAL A 34 2.546 6.524 -8.403 1.00 10.42 H new ATOM 0 HB VAL A 34 1.034 8.003 -7.584 1.00 61.43 H new ATOM 0 HG11 VAL A 34 0.219 8.144 -5.224 1.00 42.54 H new ATOM 0 HG12 VAL A 34 -0.369 6.708 -6.095 1.00 42.54 H new ATOM 0 HG13 VAL A 34 0.954 6.553 -4.914 1.00 42.54 H new ATOM 0 HG21 VAL A 34 2.257 9.190 -5.744 1.00 13.30 H new ATOM 0 HG22 VAL A 34 3.247 7.729 -5.513 1.00 13.30 H new ATOM 0 HG23 VAL A 34 3.324 8.621 -7.051 1.00 13.30 H new ATOM 504 N TYR A 35 4.243 5.069 -7.272 1.00 43.11 N ATOM 505 CA TYR A 35 5.278 4.233 -6.661 1.00 61.31 C ATOM 506 C TYR A 35 6.509 5.094 -6.393 1.00 23.40 C ATOM 507 O TYR A 35 7.074 5.695 -7.316 1.00 63.15 O ATOM 508 CB TYR A 35 5.635 3.041 -7.564 1.00 13.30 C ATOM 509 CG TYR A 35 6.913 2.323 -7.148 1.00 21.23 C ATOM 510 CD1 TYR A 35 6.976 1.630 -5.924 1.00 1.01 C ATOM 511 CD2 TYR A 35 8.065 2.398 -7.954 1.00 23.40 C ATOM 512 CE1 TYR A 35 8.180 1.044 -5.493 1.00 20.11 C ATOM 513 CE2 TYR A 35 9.261 1.780 -7.548 1.00 61.34 C ATOM 514 CZ TYR A 35 9.333 1.132 -6.294 1.00 41.12 C ATOM 515 OH TYR A 35 10.517 0.612 -5.864 1.00 3.23 O ATOM 0 H TYR A 35 4.526 5.460 -8.171 1.00 43.11 H new ATOM 0 HA TYR A 35 4.902 3.826 -5.722 1.00 61.31 H new ATOM 0 HB2 TYR A 35 4.809 2.330 -7.556 1.00 13.30 H new ATOM 0 HB3 TYR A 35 5.743 3.393 -8.590 1.00 13.30 H new ATOM 0 HD1 TYR A 35 6.091 1.548 -5.310 1.00 1.01 H new ATOM 0 HD2 TYR A 35 8.030 2.934 -8.891 1.00 23.40 H new ATOM 0 HE1 TYR A 35 8.219 0.526 -4.546 1.00 20.11 H new ATOM 0 HE2 TYR A 35 10.125 1.801 -8.195 1.00 61.34 H new ATOM 0 HH TYR A 35 10.462 0.424 -4.904 1.00 3.23 H new ATOM 524 N GLU A 36 6.929 5.140 -5.131 1.00 50.21 N ATOM 525 CA GLU A 36 8.085 5.900 -4.692 1.00 24.30 C ATOM 526 C GLU A 36 9.332 5.017 -4.783 1.00 10.12 C ATOM 527 O GLU A 36 9.680 4.303 -3.850 1.00 12.40 O ATOM 528 CB GLU A 36 7.833 6.449 -3.282 1.00 70.43 C ATOM 529 CG GLU A 36 7.202 7.851 -3.312 1.00 41.02 C ATOM 530 CD GLU A 36 5.912 7.936 -4.142 1.00 33.54 C ATOM 531 OE1 GLU A 36 4.831 7.704 -3.553 1.00 11.11 O ATOM 532 OE2 GLU A 36 5.998 8.236 -5.360 1.00 45.12 O ATOM 0 H GLU A 36 6.463 4.639 -4.375 1.00 50.21 H new ATOM 0 HA GLU A 36 8.254 6.761 -5.338 1.00 24.30 H new ATOM 0 HB2 GLU A 36 7.177 5.768 -2.740 1.00 70.43 H new ATOM 0 HB3 GLU A 36 8.775 6.487 -2.735 1.00 70.43 H new ATOM 0 HG2 GLU A 36 6.986 8.163 -2.290 1.00 41.02 H new ATOM 0 HG3 GLU A 36 7.928 8.557 -3.714 1.00 41.02 H new ATOM 537 N SER A 37 10.014 5.070 -5.926 1.00 21.50 N ATOM 538 CA SER A 37 11.220 4.306 -6.228 1.00 43.45 C ATOM 539 C SER A 37 12.446 4.775 -5.429 1.00 25.11 C ATOM 540 O SER A 37 13.483 4.106 -5.448 1.00 61.25 O ATOM 541 CB SER A 37 11.451 4.446 -7.739 1.00 63.13 C ATOM 542 OG SER A 37 12.234 3.406 -8.287 1.00 10.02 O ATOM 0 H SER A 37 9.728 5.672 -6.698 1.00 21.50 H new ATOM 0 HA SER A 37 11.082 3.265 -5.937 1.00 43.45 H new ATOM 0 HB2 SER A 37 10.486 4.469 -8.246 1.00 63.13 H new ATOM 0 HB3 SER A 37 11.938 5.401 -7.937 1.00 63.13 H new ATOM 0 HG SER A 37 12.343 3.551 -9.250 1.00 10.02 H new ATOM 547 N SER A 38 12.361 5.920 -4.748 1.00 23.41 N ATOM 548 CA SER A 38 13.477 6.546 -4.048 1.00 41.05 C ATOM 549 C SER A 38 13.191 6.689 -2.548 1.00 21.12 C ATOM 550 O SER A 38 14.019 7.228 -1.814 1.00 52.01 O ATOM 551 CB SER A 38 13.749 7.894 -4.723 1.00 51.12 C ATOM 552 OG SER A 38 15.110 8.272 -4.666 1.00 62.22 O ATOM 0 H SER A 38 11.492 6.448 -4.668 1.00 23.41 H new ATOM 0 HA SER A 38 14.367 5.920 -4.114 1.00 41.05 H new ATOM 0 HB2 SER A 38 13.434 7.843 -5.765 1.00 51.12 H new ATOM 0 HB3 SER A 38 13.143 8.663 -4.245 1.00 51.12 H new ATOM 0 HG SER A 38 15.228 9.137 -5.112 1.00 62.22 H new ATOM 557 N LEU A 39 12.030 6.219 -2.083 1.00 42.14 N ATOM 558 CA LEU A 39 11.572 6.226 -0.700 1.00 21.12 C ATOM 559 C LEU A 39 10.855 4.887 -0.489 1.00 3.20 C ATOM 560 O LEU A 39 11.184 3.918 -1.174 1.00 0.24 O ATOM 561 CB LEU A 39 10.674 7.452 -0.426 1.00 41.13 C ATOM 562 CG LEU A 39 11.357 8.825 -0.538 1.00 5.22 C ATOM 563 CD1 LEU A 39 10.319 9.936 -0.364 1.00 14.12 C ATOM 564 CD2 LEU A 39 12.456 9.018 0.518 1.00 42.45 C ATOM 0 H LEU A 39 11.343 5.797 -2.708 1.00 42.14 H new ATOM 0 HA LEU A 39 12.394 6.320 0.010 1.00 21.12 H new ATOM 0 HB2 LEU A 39 9.836 7.427 -1.123 1.00 41.13 H new ATOM 0 HB3 LEU A 39 10.258 7.356 0.577 1.00 41.13 H new ATOM 0 HG LEU A 39 11.817 8.872 -1.525 1.00 5.22 H new ATOM 0 HD11 LEU A 39 10.808 10.907 -0.444 1.00 14.12 H new ATOM 0 HD12 LEU A 39 9.558 9.848 -1.140 1.00 14.12 H new ATOM 0 HD13 LEU A 39 9.850 9.846 0.616 1.00 14.12 H new ATOM 0 HD21 LEU A 39 12.908 10.003 0.397 1.00 42.45 H new ATOM 0 HD22 LEU A 39 12.021 8.938 1.514 1.00 42.45 H new ATOM 0 HD23 LEU A 39 13.220 8.250 0.393 1.00 42.45 H new ATOM 575 N GLU A 40 9.929 4.787 0.465 1.00 62.11 N ATOM 576 CA GLU A 40 9.216 3.555 0.771 1.00 71.14 C ATOM 577 C GLU A 40 7.737 3.924 0.988 1.00 52.24 C ATOM 578 O GLU A 40 7.225 3.819 2.101 1.00 75.24 O ATOM 579 CB GLU A 40 9.848 2.823 1.977 1.00 4.11 C ATOM 580 CG GLU A 40 11.356 2.528 1.872 1.00 21.41 C ATOM 581 CD GLU A 40 11.996 2.247 3.247 1.00 31.10 C ATOM 582 OE1 GLU A 40 12.097 3.190 4.072 1.00 12.01 O ATOM 583 OE2 GLU A 40 12.436 1.102 3.493 1.00 55.35 O ATOM 0 H GLU A 40 9.652 5.573 1.053 1.00 62.11 H new ATOM 0 HA GLU A 40 9.288 2.845 -0.053 1.00 71.14 H new ATOM 0 HB2 GLU A 40 9.676 3.422 2.871 1.00 4.11 H new ATOM 0 HB3 GLU A 40 9.322 1.879 2.120 1.00 4.11 H new ATOM 0 HG2 GLU A 40 11.511 1.669 1.219 1.00 21.41 H new ATOM 0 HG3 GLU A 40 11.858 3.376 1.407 1.00 21.41 H new ATOM 588 N SER A 41 7.055 4.407 -0.060 1.00 13.43 N ATOM 589 CA SER A 41 5.683 4.913 0.010 1.00 41.01 C ATOM 590 C SER A 41 4.792 4.093 -0.925 1.00 61.43 C ATOM 591 O SER A 41 5.213 3.767 -2.043 1.00 52.15 O ATOM 592 CB SER A 41 5.672 6.393 -0.399 1.00 12.03 C ATOM 593 OG SER A 41 4.768 7.171 0.362 1.00 31.32 O ATOM 0 H SER A 41 7.453 4.456 -0.998 1.00 13.43 H new ATOM 0 HA SER A 41 5.301 4.823 1.027 1.00 41.01 H new ATOM 0 HB2 SER A 41 6.676 6.802 -0.289 1.00 12.03 H new ATOM 0 HB3 SER A 41 5.410 6.471 -1.454 1.00 12.03 H new ATOM 0 HG SER A 41 4.804 8.103 0.060 1.00 31.32 H new ATOM 598 N LEU A 42 3.568 3.780 -0.485 1.00 22.21 N ATOM 599 CA LEU A 42 2.569 3.081 -1.288 1.00 24.50 C ATOM 600 C LEU A 42 1.227 3.795 -1.130 1.00 61.22 C ATOM 601 O LEU A 42 0.630 3.762 -0.050 1.00 11.44 O ATOM 602 CB LEU A 42 2.477 1.595 -0.894 1.00 11.32 C ATOM 603 CG LEU A 42 1.759 0.679 -1.913 1.00 72.22 C ATOM 604 CD1 LEU A 42 0.312 1.051 -2.268 1.00 0.04 C ATOM 605 CD2 LEU A 42 2.568 0.564 -3.203 1.00 3.43 C ATOM 0 H LEU A 42 3.243 4.011 0.454 1.00 22.21 H new ATOM 0 HA LEU A 42 2.862 3.103 -2.338 1.00 24.50 H new ATOM 0 HB2 LEU A 42 3.487 1.215 -0.739 1.00 11.32 H new ATOM 0 HB3 LEU A 42 1.959 1.522 0.062 1.00 11.32 H new ATOM 0 HG LEU A 42 1.694 -0.275 -1.389 1.00 72.22 H new ATOM 0 HD11 LEU A 42 -0.081 0.335 -2.990 1.00 0.04 H new ATOM 0 HD12 LEU A 42 -0.301 1.031 -1.367 1.00 0.04 H new ATOM 0 HD13 LEU A 42 0.289 2.052 -2.700 1.00 0.04 H new ATOM 0 HD21 LEU A 42 2.044 -0.085 -3.905 1.00 3.43 H new ATOM 0 HD22 LEU A 42 2.690 1.553 -3.645 1.00 3.43 H new ATOM 0 HD23 LEU A 42 3.548 0.142 -2.981 1.00 3.43 H new ATOM 616 N VAL A 43 0.734 4.412 -2.204 1.00 54.42 N ATOM 617 CA VAL A 43 -0.580 5.047 -2.272 1.00 70.22 C ATOM 618 C VAL A 43 -1.288 4.587 -3.564 1.00 12.20 C ATOM 619 O VAL A 43 -0.652 4.159 -4.539 1.00 1.21 O ATOM 620 CB VAL A 43 -0.420 6.585 -2.147 1.00 70.23 C ATOM 621 CG1 VAL A 43 -1.774 7.290 -1.991 1.00 62.43 C ATOM 622 CG2 VAL A 43 0.490 7.010 -0.985 1.00 71.43 C ATOM 0 H VAL A 43 1.255 4.485 -3.078 1.00 54.42 H new ATOM 0 HA VAL A 43 -1.217 4.744 -1.441 1.00 70.22 H new ATOM 0 HB VAL A 43 0.052 6.891 -3.081 1.00 70.23 H new ATOM 0 HG11 VAL A 43 -1.617 8.365 -1.907 1.00 62.43 H new ATOM 0 HG12 VAL A 43 -2.395 7.081 -2.862 1.00 62.43 H new ATOM 0 HG13 VAL A 43 -2.273 6.925 -1.093 1.00 62.43 H new ATOM 0 HG21 VAL A 43 0.558 8.097 -0.955 1.00 71.43 H new ATOM 0 HG22 VAL A 43 0.074 6.647 -0.045 1.00 71.43 H new ATOM 0 HG23 VAL A 43 1.485 6.588 -1.129 1.00 71.43 H new ATOM 632 N GLY A 44 -2.624 4.643 -3.593 1.00 23.43 N ATOM 633 CA GLY A 44 -3.416 4.287 -4.768 1.00 44.21 C ATOM 634 C GLY A 44 -4.763 3.648 -4.467 1.00 51.21 C ATOM 635 O GLY A 44 -5.369 3.132 -5.401 1.00 52.44 O ATOM 0 H GLY A 44 -3.187 4.939 -2.795 1.00 23.43 H new ATOM 0 HA2 GLY A 44 -3.582 5.186 -5.361 1.00 44.21 H new ATOM 0 HA3 GLY A 44 -2.835 3.601 -5.385 1.00 44.21 H new ATOM 639 N GLY A 45 -5.240 3.649 -3.221 1.00 21.32 N ATOM 640 CA GLY A 45 -6.500 3.036 -2.855 1.00 54.12 C ATOM 641 C GLY A 45 -6.532 1.506 -2.930 1.00 24.21 C ATOM 642 O GLY A 45 -5.629 0.844 -3.449 1.00 61.45 O ATOM 0 H GLY A 45 -4.752 4.081 -2.437 1.00 21.32 H new ATOM 0 HA2 GLY A 45 -6.750 3.338 -1.838 1.00 54.12 H new ATOM 0 HA3 GLY A 45 -7.280 3.431 -3.506 1.00 54.12 H new ATOM 646 N VAL A 46 -7.607 0.937 -2.387 1.00 24.33 N ATOM 647 CA VAL A 46 -7.939 -0.486 -2.376 1.00 40.44 C ATOM 648 C VAL A 46 -9.456 -0.597 -2.367 1.00 33.03 C ATOM 649 O VAL A 46 -10.128 0.077 -1.584 1.00 41.54 O ATOM 650 CB VAL A 46 -7.321 -1.236 -1.169 1.00 2.22 C ATOM 651 CG1 VAL A 46 -5.992 -1.890 -1.535 1.00 4.33 C ATOM 652 CG2 VAL A 46 -7.127 -0.347 0.068 1.00 2.24 C ATOM 0 H VAL A 46 -8.316 1.495 -1.912 1.00 24.33 H new ATOM 0 HA VAL A 46 -7.516 -0.961 -3.261 1.00 40.44 H new ATOM 0 HB VAL A 46 -8.048 -2.006 -0.910 1.00 2.22 H new ATOM 0 HG11 VAL A 46 -5.589 -2.406 -0.664 1.00 4.33 H new ATOM 0 HG12 VAL A 46 -6.149 -2.606 -2.341 1.00 4.33 H new ATOM 0 HG13 VAL A 46 -5.288 -1.125 -1.862 1.00 4.33 H new ATOM 0 HG21 VAL A 46 -6.691 -0.936 0.875 1.00 2.24 H new ATOM 0 HG22 VAL A 46 -6.461 0.480 -0.179 1.00 2.24 H new ATOM 0 HG23 VAL A 46 -8.092 0.047 0.388 1.00 2.24 H new ATOM 662 N ILE A 47 -9.987 -1.401 -3.283 1.00 72.04 N ATOM 663 CA ILE A 47 -11.404 -1.545 -3.570 1.00 0.34 C ATOM 664 C ILE A 47 -11.797 -2.888 -2.956 1.00 72.15 C ATOM 665 O ILE A 47 -11.166 -3.891 -3.289 1.00 42.55 O ATOM 666 CB ILE A 47 -11.640 -1.522 -5.106 1.00 64.21 C ATOM 667 CG1 ILE A 47 -11.155 -0.254 -5.859 1.00 63.34 C ATOM 668 CG2 ILE A 47 -13.146 -1.666 -5.393 1.00 73.02 C ATOM 669 CD1 ILE A 47 -9.642 -0.013 -5.974 1.00 52.11 C ATOM 0 H ILE A 47 -9.408 -1.999 -3.873 1.00 72.04 H new ATOM 0 HA ILE A 47 -12.004 -0.734 -3.158 1.00 0.34 H new ATOM 0 HB ILE A 47 -11.038 -2.352 -5.477 1.00 64.21 H new ATOM 0 HG12 ILE A 47 -11.564 -0.289 -6.869 1.00 63.34 H new ATOM 0 HG13 ILE A 47 -11.594 0.614 -5.367 1.00 63.34 H new ATOM 0 HG21 ILE A 47 -13.314 -1.650 -6.470 1.00 73.02 H new ATOM 0 HG22 ILE A 47 -13.506 -2.610 -4.983 1.00 73.02 H new ATOM 0 HG23 ILE A 47 -13.685 -0.840 -4.929 1.00 73.02 H new ATOM 0 HD11 ILE A 47 -9.461 0.910 -6.525 1.00 52.11 H new ATOM 0 HD12 ILE A 47 -9.210 0.070 -4.977 1.00 52.11 H new ATOM 0 HD13 ILE A 47 -9.180 -0.847 -6.502 1.00 52.11 H new ATOM 680 N PHE A 48 -12.785 -2.938 -2.061 1.00 51.31 N ATOM 681 CA PHE A 48 -13.330 -4.191 -1.532 1.00 63.23 C ATOM 682 C PHE A 48 -14.442 -4.739 -2.415 1.00 52.44 C ATOM 683 O PHE A 48 -15.163 -3.969 -3.046 1.00 54.44 O ATOM 684 CB PHE A 48 -13.877 -3.982 -0.115 1.00 12.41 C ATOM 685 CG PHE A 48 -13.048 -4.661 0.946 1.00 23.11 C ATOM 686 CD1 PHE A 48 -11.661 -4.432 1.015 1.00 42.42 C ATOM 687 CD2 PHE A 48 -13.657 -5.558 1.841 1.00 4.20 C ATOM 688 CE1 PHE A 48 -10.885 -5.143 1.941 1.00 73.02 C ATOM 689 CE2 PHE A 48 -12.883 -6.238 2.790 1.00 60.02 C ATOM 690 CZ PHE A 48 -11.493 -6.038 2.837 1.00 63.25 C ATOM 0 H PHE A 48 -13.233 -2.105 -1.680 1.00 51.31 H new ATOM 0 HA PHE A 48 -12.513 -4.912 -1.513 1.00 63.23 H new ATOM 0 HB2 PHE A 48 -13.922 -2.914 0.096 1.00 12.41 H new ATOM 0 HB3 PHE A 48 -14.898 -4.360 -0.067 1.00 12.41 H new ATOM 0 HD1 PHE A 48 -11.197 -3.712 0.358 1.00 42.42 H new ATOM 0 HD2 PHE A 48 -14.723 -5.723 1.797 1.00 4.20 H new ATOM 0 HE1 PHE A 48 -9.815 -5.002 1.966 1.00 73.02 H new ATOM 0 HE2 PHE A 48 -13.355 -6.916 3.486 1.00 60.02 H new ATOM 0 HZ PHE A 48 -10.894 -6.571 3.560 1.00 63.25 H new ATOM 699 N GLU A 49 -14.648 -6.057 -2.365 1.00 32.34 N ATOM 700 CA GLU A 49 -15.730 -6.736 -3.068 1.00 72.25 C ATOM 701 C GLU A 49 -17.075 -6.189 -2.587 1.00 31.21 C ATOM 702 O GLU A 49 -17.950 -5.849 -3.384 1.00 33.11 O ATOM 703 CB GLU A 49 -15.662 -8.224 -2.793 1.00 22.31 C ATOM 704 CG GLU A 49 -14.529 -8.962 -3.513 1.00 35.43 C ATOM 705 CD GLU A 49 -14.735 -10.480 -3.453 1.00 13.51 C ATOM 706 OE1 GLU A 49 -15.137 -11.012 -2.393 1.00 71.24 O ATOM 707 OE2 GLU A 49 -14.510 -11.149 -4.488 1.00 11.31 O ATOM 0 H GLU A 49 -14.056 -6.689 -1.826 1.00 32.34 H new ATOM 0 HA GLU A 49 -15.629 -6.562 -4.139 1.00 72.25 H new ATOM 0 HB2 GLU A 49 -15.550 -8.376 -1.719 1.00 22.31 H new ATOM 0 HB3 GLU A 49 -16.611 -8.676 -3.081 1.00 22.31 H new ATOM 0 HG2 GLU A 49 -14.483 -8.639 -4.553 1.00 35.43 H new ATOM 0 HG3 GLU A 49 -13.574 -8.703 -3.056 1.00 35.43 H new ATOM 712 N ASP A 50 -17.210 -6.048 -1.268 1.00 3.12 N ATOM 713 CA ASP A 50 -18.429 -5.650 -0.568 1.00 60.11 C ATOM 714 C ASP A 50 -18.485 -4.130 -0.386 1.00 75.01 C ATOM 715 O ASP A 50 -19.111 -3.604 0.534 1.00 72.12 O ATOM 716 CB ASP A 50 -18.524 -6.411 0.752 1.00 22.34 C ATOM 717 CG ASP A 50 -19.935 -6.369 1.334 1.00 20.33 C ATOM 718 OD1 ASP A 50 -20.892 -6.745 0.615 1.00 20.34 O ATOM 719 OD2 ASP A 50 -20.048 -6.085 2.550 1.00 1.13 O ATOM 0 H ASP A 50 -16.433 -6.217 -0.629 1.00 3.12 H new ATOM 0 HA ASP A 50 -19.302 -5.913 -1.166 1.00 60.11 H new ATOM 0 HB2 ASP A 50 -18.227 -7.448 0.595 1.00 22.34 H new ATOM 0 HB3 ASP A 50 -17.823 -5.983 1.469 1.00 22.34 H new ATOM 723 N GLY A 51 -17.782 -3.410 -1.260 1.00 4.44 N ATOM 724 CA GLY A 51 -18.051 -2.019 -1.551 1.00 13.41 C ATOM 725 C GLY A 51 -17.454 -1.052 -0.549 1.00 32.12 C ATOM 726 O GLY A 51 -18.172 -0.201 -0.022 1.00 31.41 O ATOM 0 H GLY A 51 -16.998 -3.792 -1.790 1.00 4.44 H new ATOM 0 HA2 GLY A 51 -17.663 -1.784 -2.542 1.00 13.41 H new ATOM 0 HA3 GLY A 51 -19.130 -1.868 -1.587 1.00 13.41 H new ATOM 730 N ARG A 52 -16.154 -1.183 -0.275 1.00 40.42 N ATOM 731 CA ARG A 52 -15.459 -0.421 0.762 1.00 0.52 C ATOM 732 C ARG A 52 -14.161 0.090 0.145 1.00 2.11 C ATOM 733 O ARG A 52 -13.156 -0.621 0.125 1.00 43.43 O ATOM 734 CB ARG A 52 -15.285 -1.248 2.058 1.00 4.23 C ATOM 735 CG ARG A 52 -16.552 -2.037 2.419 1.00 2.10 C ATOM 736 CD ARG A 52 -16.439 -2.924 3.661 1.00 60.42 C ATOM 737 NE ARG A 52 -17.701 -3.673 3.824 1.00 24.04 N ATOM 738 CZ ARG A 52 -18.852 -3.164 4.277 1.00 3.53 C ATOM 739 NH1 ARG A 52 -18.861 -1.978 4.886 1.00 44.23 N ATOM 740 NH2 ARG A 52 -19.978 -3.847 4.135 1.00 63.11 N ATOM 0 H ARG A 52 -15.546 -1.832 -0.776 1.00 40.42 H new ATOM 0 HA ARG A 52 -16.042 0.439 1.091 1.00 0.52 H new ATOM 0 HB2 ARG A 52 -14.451 -1.939 1.936 1.00 4.23 H new ATOM 0 HB3 ARG A 52 -15.028 -0.581 2.881 1.00 4.23 H new ATOM 0 HG2 ARG A 52 -17.369 -1.331 2.570 1.00 2.10 H new ATOM 0 HG3 ARG A 52 -16.825 -2.663 1.569 1.00 2.10 H new ATOM 0 HD2 ARG A 52 -15.601 -3.613 3.558 1.00 60.42 H new ATOM 0 HD3 ARG A 52 -16.244 -2.315 4.544 1.00 60.42 H new ATOM 0 HE ARG A 52 -17.695 -4.661 3.570 1.00 24.04 H new ATOM 0 HH11 ARG A 52 -17.991 -1.460 5.006 1.00 44.23 H new ATOM 0 HH12 ARG A 52 -19.738 -1.589 5.232 1.00 44.23 H new ATOM 0 HH21 ARG A 52 -19.967 -4.760 3.681 1.00 63.11 H new ATOM 0 HH22 ARG A 52 -20.856 -3.460 4.480 1.00 63.11 H new ATOM 751 N HIS A 53 -14.224 1.238 -0.524 1.00 63.21 N ATOM 752 CA HIS A 53 -13.096 1.823 -1.230 1.00 15.53 C ATOM 753 C HIS A 53 -12.370 2.744 -0.251 1.00 61.05 C ATOM 754 O HIS A 53 -12.968 3.682 0.283 1.00 33.21 O ATOM 755 CB HIS A 53 -13.600 2.579 -2.468 1.00 64.03 C ATOM 756 CG HIS A 53 -12.573 2.962 -3.510 1.00 34.44 C ATOM 757 ND1 HIS A 53 -12.802 3.819 -4.564 1.00 5.41 N ATOM 758 CD2 HIS A 53 -11.298 2.481 -3.645 1.00 51.31 C ATOM 759 CE1 HIS A 53 -11.689 3.888 -5.304 1.00 25.24 C ATOM 760 NE2 HIS A 53 -10.732 3.099 -4.775 1.00 53.51 N ATOM 0 H HIS A 53 -15.076 1.795 -0.590 1.00 63.21 H new ATOM 0 HA HIS A 53 -12.403 1.060 -1.583 1.00 15.53 H new ATOM 0 HB2 HIS A 53 -14.360 1.966 -2.952 1.00 64.03 H new ATOM 0 HB3 HIS A 53 -14.094 3.490 -2.130 1.00 64.03 H new ATOM 0 HD1 HIS A 53 -13.673 4.317 -4.749 1.00 5.41 H new ATOM 0 HD2 HIS A 53 -10.816 1.760 -3.002 1.00 51.31 H new ATOM 0 HE1 HIS A 53 -11.574 4.488 -6.195 1.00 25.24 H new ATOM 767 N TYR A 54 -11.080 2.497 -0.027 1.00 33.02 N ATOM 768 CA TYR A 54 -10.277 3.199 0.968 1.00 32.31 C ATOM 769 C TYR A 54 -8.973 3.653 0.339 1.00 24.23 C ATOM 770 O TYR A 54 -8.309 2.859 -0.321 1.00 51.24 O ATOM 771 CB TYR A 54 -10.013 2.262 2.150 1.00 52.14 C ATOM 772 CG TYR A 54 -11.262 1.844 2.891 1.00 14.13 C ATOM 773 CD1 TYR A 54 -12.088 2.832 3.438 1.00 14.21 C ATOM 774 CD2 TYR A 54 -11.605 0.492 3.043 1.00 14.42 C ATOM 775 CE1 TYR A 54 -13.233 2.504 4.174 1.00 41.43 C ATOM 776 CE2 TYR A 54 -12.698 0.140 3.859 1.00 52.55 C ATOM 777 CZ TYR A 54 -13.515 1.144 4.439 1.00 33.43 C ATOM 778 OH TYR A 54 -14.557 0.795 5.249 1.00 23.04 O ATOM 0 H TYR A 54 -10.556 1.790 -0.543 1.00 33.02 H new ATOM 0 HA TYR A 54 -10.810 4.079 1.328 1.00 32.31 H new ATOM 0 HB2 TYR A 54 -9.502 1.370 1.787 1.00 52.14 H new ATOM 0 HB3 TYR A 54 -9.336 2.755 2.848 1.00 52.14 H new ATOM 0 HD1 TYR A 54 -11.837 3.872 3.289 1.00 14.21 H new ATOM 0 HD2 TYR A 54 -11.035 -0.274 2.538 1.00 14.42 H new ATOM 0 HE1 TYR A 54 -13.892 3.280 4.535 1.00 41.43 H new ATOM 0 HE2 TYR A 54 -12.915 -0.902 4.044 1.00 52.55 H new ATOM 0 HH TYR A 54 -14.604 -0.181 5.319 1.00 23.04 H new ATOM 787 N THR A 55 -8.592 4.910 0.549 1.00 44.23 N ATOM 788 CA THR A 55 -7.519 5.614 -0.168 1.00 52.42 C ATOM 789 C THR A 55 -6.178 5.421 0.558 1.00 33.00 C ATOM 790 O THR A 55 -5.514 6.398 0.905 1.00 13.40 O ATOM 791 CB THR A 55 -7.951 7.097 -0.305 1.00 65.12 C ATOM 792 OG1 THR A 55 -8.502 7.586 0.905 1.00 24.01 O ATOM 793 CG2 THR A 55 -9.031 7.268 -1.357 1.00 11.30 C ATOM 0 H THR A 55 -9.039 5.497 1.254 1.00 44.23 H new ATOM 0 HA THR A 55 -7.363 5.210 -1.168 1.00 52.42 H new ATOM 0 HB THR A 55 -7.049 7.644 -0.578 1.00 65.12 H new ATOM 0 HG1 THR A 55 -9.466 7.725 0.793 1.00 24.01 H new ATOM 0 HG21 THR A 55 -9.309 8.320 -1.426 1.00 11.30 H new ATOM 0 HG22 THR A 55 -8.656 6.928 -2.322 1.00 11.30 H new ATOM 0 HG23 THR A 55 -9.905 6.679 -1.080 1.00 11.30 H new ATOM 801 N PHE A 56 -5.825 4.159 0.840 1.00 31.21 N ATOM 802 CA PHE A 56 -4.697 3.766 1.686 1.00 44.15 C ATOM 803 C PHE A 56 -3.446 4.580 1.353 1.00 71.35 C ATOM 804 O PHE A 56 -2.980 4.543 0.213 1.00 64.51 O ATOM 805 CB PHE A 56 -4.414 2.258 1.533 1.00 60.25 C ATOM 806 CG PHE A 56 -5.129 1.326 2.500 1.00 32.51 C ATOM 807 CD1 PHE A 56 -6.466 1.541 2.889 1.00 2.42 C ATOM 808 CD2 PHE A 56 -4.431 0.229 3.040 1.00 4.13 C ATOM 809 CE1 PHE A 56 -7.073 0.699 3.840 1.00 20.42 C ATOM 810 CE2 PHE A 56 -5.044 -0.618 3.977 1.00 14.42 C ATOM 811 CZ PHE A 56 -6.359 -0.382 4.391 1.00 13.40 C ATOM 0 H PHE A 56 -6.337 3.358 0.471 1.00 31.21 H new ATOM 0 HA PHE A 56 -4.965 3.971 2.723 1.00 44.15 H new ATOM 0 HB2 PHE A 56 -4.680 1.963 0.518 1.00 60.25 H new ATOM 0 HB3 PHE A 56 -3.341 2.101 1.640 1.00 60.25 H new ATOM 0 HD1 PHE A 56 -7.028 2.355 2.456 1.00 2.42 H new ATOM 0 HD2 PHE A 56 -3.414 0.037 2.730 1.00 4.13 H new ATOM 0 HE1 PHE A 56 -8.091 0.883 4.148 1.00 20.42 H new ATOM 0 HE2 PHE A 56 -4.497 -1.457 4.381 1.00 14.42 H new ATOM 0 HZ PHE A 56 -6.822 -1.023 5.126 1.00 13.40 H new ATOM 820 N VAL A 57 -2.918 5.282 2.356 1.00 10.21 N ATOM 821 CA VAL A 57 -1.600 5.885 2.334 1.00 52.22 C ATOM 822 C VAL A 57 -0.761 5.062 3.300 1.00 1.32 C ATOM 823 O VAL A 57 -1.130 4.932 4.468 1.00 52.32 O ATOM 824 CB VAL A 57 -1.649 7.372 2.756 1.00 14.44 C ATOM 825 CG1 VAL A 57 -0.247 8.001 2.730 1.00 44.12 C ATOM 826 CG2 VAL A 57 -2.575 8.202 1.856 1.00 41.23 C ATOM 0 H VAL A 57 -3.417 5.447 3.230 1.00 10.21 H new ATOM 0 HA VAL A 57 -1.176 5.880 1.330 1.00 52.22 H new ATOM 0 HB VAL A 57 -2.044 7.385 3.772 1.00 14.44 H new ATOM 0 HG11 VAL A 57 -0.312 9.047 3.031 1.00 44.12 H new ATOM 0 HG12 VAL A 57 0.405 7.465 3.419 1.00 44.12 H new ATOM 0 HG13 VAL A 57 0.161 7.938 1.721 1.00 44.12 H new ATOM 0 HG21 VAL A 57 -2.576 9.239 2.192 1.00 41.23 H new ATOM 0 HG22 VAL A 57 -2.220 8.155 0.827 1.00 41.23 H new ATOM 0 HG23 VAL A 57 -3.588 7.803 1.909 1.00 41.23 H new ATOM 836 N TYR A 58 0.341 4.499 2.818 1.00 42.24 N ATOM 837 CA TYR A 58 1.447 4.047 3.642 1.00 43.41 C ATOM 838 C TYR A 58 2.593 5.022 3.396 1.00 13.43 C ATOM 839 O TYR A 58 3.262 4.938 2.368 1.00 41.11 O ATOM 840 CB TYR A 58 1.801 2.596 3.309 1.00 40.03 C ATOM 841 CG TYR A 58 2.943 2.023 4.129 1.00 2.33 C ATOM 842 CD1 TYR A 58 2.743 1.677 5.479 1.00 13.10 C ATOM 843 CD2 TYR A 58 4.194 1.786 3.532 1.00 73.25 C ATOM 844 CE1 TYR A 58 3.759 1.044 6.216 1.00 15.22 C ATOM 845 CE2 TYR A 58 5.203 1.119 4.246 1.00 44.01 C ATOM 846 CZ TYR A 58 4.986 0.735 5.588 1.00 0.13 C ATOM 847 OH TYR A 58 5.946 0.039 6.257 1.00 52.22 O ATOM 0 H TYR A 58 0.490 4.342 1.821 1.00 42.24 H new ATOM 0 HA TYR A 58 1.199 4.044 4.703 1.00 43.41 H new ATOM 0 HB2 TYR A 58 0.917 1.976 3.458 1.00 40.03 H new ATOM 0 HB3 TYR A 58 2.061 2.532 2.252 1.00 40.03 H new ATOM 0 HD1 TYR A 58 1.799 1.900 5.953 1.00 13.10 H new ATOM 0 HD2 TYR A 58 4.380 2.118 2.521 1.00 73.25 H new ATOM 0 HE1 TYR A 58 3.603 0.796 7.255 1.00 15.22 H new ATOM 0 HE2 TYR A 58 6.146 0.899 3.768 1.00 44.01 H new ATOM 0 HH TYR A 58 6.724 -0.087 5.675 1.00 52.22 H new ATOM 856 N GLU A 59 2.756 5.992 4.297 1.00 54.12 N ATOM 857 CA GLU A 59 3.903 6.889 4.335 1.00 61.22 C ATOM 858 C GLU A 59 4.964 6.170 5.144 1.00 3.03 C ATOM 859 O GLU A 59 4.816 6.074 6.359 1.00 10.33 O ATOM 860 CB GLU A 59 3.518 8.227 4.999 1.00 72.33 C ATOM 861 CG GLU A 59 4.660 9.118 5.537 1.00 14.20 C ATOM 862 CD GLU A 59 5.646 9.603 4.473 1.00 4.22 C ATOM 863 OE1 GLU A 59 5.213 9.911 3.339 1.00 73.25 O ATOM 864 OE2 GLU A 59 6.865 9.711 4.730 1.00 44.32 O ATOM 0 H GLU A 59 2.077 6.177 5.035 1.00 54.12 H new ATOM 0 HA GLU A 59 4.263 7.127 3.334 1.00 61.22 H new ATOM 0 HB2 GLU A 59 2.951 8.810 4.273 1.00 72.33 H new ATOM 0 HB3 GLU A 59 2.845 8.008 5.828 1.00 72.33 H new ATOM 0 HG2 GLU A 59 4.224 9.986 6.031 1.00 14.20 H new ATOM 0 HG3 GLU A 59 5.210 8.562 6.296 1.00 14.20 H new ATOM 869 N ASN A 60 6.024 5.697 4.490 1.00 54.01 N ATOM 870 CA ASN A 60 7.306 5.316 5.080 1.00 5.14 C ATOM 871 C ASN A 60 7.244 4.090 5.983 1.00 64.14 C ATOM 872 O ASN A 60 7.855 3.071 5.675 1.00 72.12 O ATOM 873 CB ASN A 60 7.919 6.514 5.829 1.00 34.23 C ATOM 874 CG ASN A 60 9.435 6.454 5.979 1.00 4.02 C ATOM 875 OD1 ASN A 60 10.065 5.292 6.021 1.00 22.50 O flip ATOM 876 ND2 ASN A 60 10.068 7.506 6.061 1.00 25.33 N flip ATOM 0 H ASN A 60 6.010 5.562 3.479 1.00 54.01 H new ATOM 0 HA ASN A 60 7.947 5.027 4.247 1.00 5.14 H new ATOM 0 HB2 ASN A 60 7.654 7.431 5.302 1.00 34.23 H new ATOM 0 HB3 ASN A 60 7.470 6.575 6.820 1.00 34.23 H new ATOM 0 HD21 ASN A 60 9.578 8.400 6.028 1.00 25.33 H new ATOM 0 HD22 ASN A 60 11.083 7.484 6.162 1.00 25.33 H new ATOM 882 N GLU A 61 6.593 4.216 7.131 1.00 34.23 N ATOM 883 CA GLU A 61 6.404 3.208 8.154 1.00 31.41 C ATOM 884 C GLU A 61 4.982 3.310 8.745 1.00 1.02 C ATOM 885 O GLU A 61 4.735 2.717 9.798 1.00 3.32 O ATOM 886 CB GLU A 61 7.478 3.321 9.260 1.00 74.22 C ATOM 887 CG GLU A 61 8.936 3.273 8.772 1.00 13.24 C ATOM 888 CD GLU A 61 9.881 2.655 9.810 1.00 54.41 C ATOM 889 OE1 GLU A 61 10.156 3.302 10.847 1.00 15.31 O ATOM 890 OE2 GLU A 61 10.347 1.514 9.574 1.00 31.11 O ATOM 0 H GLU A 61 6.150 5.098 7.387 1.00 34.23 H new ATOM 0 HA GLU A 61 6.517 2.227 7.693 1.00 31.41 H new ATOM 0 HB2 GLU A 61 7.324 4.256 9.798 1.00 74.22 H new ATOM 0 HB3 GLU A 61 7.325 2.513 9.975 1.00 74.22 H new ATOM 0 HG2 GLU A 61 8.988 2.696 7.849 1.00 13.24 H new ATOM 0 HG3 GLU A 61 9.271 4.283 8.536 1.00 13.24 H new ATOM 895 N ASP A 62 4.061 4.082 8.151 1.00 54.14 N ATOM 896 CA ASP A 62 2.804 4.508 8.772 1.00 24.32 C ATOM 897 C ASP A 62 1.625 4.416 7.800 1.00 63.53 C ATOM 898 O ASP A 62 1.467 5.243 6.895 1.00 2.03 O ATOM 899 CB ASP A 62 2.931 5.929 9.363 1.00 32.12 C ATOM 900 CG ASP A 62 2.593 5.908 10.850 1.00 72.32 C ATOM 901 OD1 ASP A 62 1.546 5.330 11.223 1.00 52.22 O ATOM 902 OD2 ASP A 62 3.433 6.367 11.659 1.00 52.24 O ATOM 0 H ASP A 62 4.175 4.435 7.201 1.00 54.14 H new ATOM 0 HA ASP A 62 2.598 3.818 9.591 1.00 24.32 H new ATOM 0 HB2 ASP A 62 3.944 6.303 9.217 1.00 32.12 H new ATOM 0 HB3 ASP A 62 2.261 6.611 8.839 1.00 32.12 H new ATOM 906 N LEU A 63 0.803 3.374 7.965 1.00 51.15 N ATOM 907 CA LEU A 63 -0.458 3.188 7.248 1.00 11.24 C ATOM 908 C LEU A 63 -1.532 4.023 7.932 1.00 52.05 C ATOM 909 O LEU A 63 -1.833 3.779 9.104 1.00 11.02 O ATOM 910 CB LEU A 63 -0.859 1.698 7.240 1.00 13.12 C ATOM 911 CG LEU A 63 -2.322 1.395 6.833 1.00 41.34 C ATOM 912 CD1 LEU A 63 -2.707 1.870 5.423 1.00 22.22 C ATOM 913 CD2 LEU A 63 -2.532 -0.120 6.898 1.00 13.32 C ATOM 0 H LEU A 63 1.004 2.618 8.619 1.00 51.15 H new ATOM 0 HA LEU A 63 -0.344 3.509 6.213 1.00 11.24 H new ATOM 0 HB2 LEU A 63 -0.195 1.166 6.559 1.00 13.12 H new ATOM 0 HB3 LEU A 63 -0.687 1.290 8.236 1.00 13.12 H new ATOM 0 HG LEU A 63 -2.955 1.946 7.529 1.00 41.34 H new ATOM 0 HD11 LEU A 63 -3.748 1.615 5.225 1.00 22.22 H new ATOM 0 HD12 LEU A 63 -2.578 2.950 5.355 1.00 22.22 H new ATOM 0 HD13 LEU A 63 -2.068 1.382 4.687 1.00 22.22 H new ATOM 0 HD21 LEU A 63 -3.557 -0.358 6.615 1.00 13.32 H new ATOM 0 HD22 LEU A 63 -1.843 -0.613 6.212 1.00 13.32 H new ATOM 0 HD23 LEU A 63 -2.346 -0.470 7.913 1.00 13.32 H new ATOM 924 N VAL A 64 -2.170 4.931 7.195 1.00 55.12 N ATOM 925 CA VAL A 64 -3.405 5.569 7.625 1.00 13.31 C ATOM 926 C VAL A 64 -4.392 5.536 6.460 1.00 4.04 C ATOM 927 O VAL A 64 -4.066 5.915 5.327 1.00 53.31 O ATOM 928 CB VAL A 64 -3.160 6.998 8.145 1.00 5.12 C ATOM 929 CG1 VAL A 64 -4.451 7.533 8.790 1.00 45.14 C ATOM 930 CG2 VAL A 64 -2.009 7.071 9.166 1.00 32.30 C ATOM 0 H VAL A 64 -1.841 5.243 6.281 1.00 55.12 H new ATOM 0 HA VAL A 64 -3.828 5.022 8.468 1.00 13.31 H new ATOM 0 HB VAL A 64 -2.872 7.610 7.290 1.00 5.12 H new ATOM 0 HG11 VAL A 64 -4.281 8.544 9.159 1.00 45.14 H new ATOM 0 HG12 VAL A 64 -5.250 7.547 8.048 1.00 45.14 H new ATOM 0 HG13 VAL A 64 -4.738 6.887 9.620 1.00 45.14 H new ATOM 0 HG21 VAL A 64 -1.882 8.101 9.498 1.00 32.30 H new ATOM 0 HG22 VAL A 64 -2.243 6.440 10.023 1.00 32.30 H new ATOM 0 HG23 VAL A 64 -1.087 6.723 8.700 1.00 32.30 H new ATOM 940 N TYR A 65 -5.622 5.112 6.740 1.00 13.31 N ATOM 941 CA TYR A 65 -6.704 5.071 5.768 1.00 54.22 C ATOM 942 C TYR A 65 -7.901 5.909 6.213 1.00 23.54 C ATOM 943 O TYR A 65 -7.927 6.416 7.333 1.00 14.00 O ATOM 944 CB TYR A 65 -7.074 3.624 5.447 1.00 34.11 C ATOM 945 CG TYR A 65 -7.555 2.769 6.605 1.00 3.03 C ATOM 946 CD1 TYR A 65 -8.736 3.087 7.306 1.00 53.04 C ATOM 947 CD2 TYR A 65 -6.825 1.617 6.953 1.00 13.12 C ATOM 948 CE1 TYR A 65 -9.180 2.254 8.347 1.00 62.14 C ATOM 949 CE2 TYR A 65 -7.290 0.753 7.953 1.00 20.53 C ATOM 950 CZ TYR A 65 -8.473 1.069 8.648 1.00 72.42 C ATOM 951 OH TYR A 65 -8.908 0.233 9.624 1.00 13.30 O ATOM 0 H TYR A 65 -5.896 4.782 7.665 1.00 13.31 H new ATOM 0 HA TYR A 65 -6.355 5.529 4.842 1.00 54.22 H new ATOM 0 HB2 TYR A 65 -7.853 3.633 4.685 1.00 34.11 H new ATOM 0 HB3 TYR A 65 -6.203 3.140 5.006 1.00 34.11 H new ATOM 0 HD1 TYR A 65 -9.299 3.970 7.043 1.00 53.04 H new ATOM 0 HD2 TYR A 65 -5.898 1.397 6.444 1.00 13.12 H new ATOM 0 HE1 TYR A 65 -10.059 2.519 8.915 1.00 62.14 H new ATOM 0 HE2 TYR A 65 -6.745 -0.149 8.189 1.00 20.53 H new ATOM 0 HH TYR A 65 -8.300 -0.533 9.694 1.00 13.30 H new ATOM 960 N GLU A 66 -8.886 6.066 5.329 1.00 31.42 N ATOM 961 CA GLU A 66 -10.072 6.880 5.534 1.00 65.22 C ATOM 962 C GLU A 66 -11.196 6.404 4.611 1.00 21.00 C ATOM 963 O GLU A 66 -11.944 5.522 5.028 1.00 4.51 O ATOM 964 CB GLU A 66 -9.683 8.365 5.386 1.00 70.24 C ATOM 965 CG GLU A 66 -9.830 9.201 6.666 1.00 12.11 C ATOM 966 CD GLU A 66 -11.045 10.127 6.632 1.00 43.41 C ATOM 967 OE1 GLU A 66 -11.045 11.072 5.805 1.00 61.51 O ATOM 968 OE2 GLU A 66 -12.005 9.928 7.416 1.00 64.44 O ATOM 0 H GLU A 66 -8.874 5.610 4.417 1.00 31.42 H new ATOM 0 HA GLU A 66 -10.473 6.770 6.542 1.00 65.22 H new ATOM 0 HB2 GLU A 66 -8.648 8.423 5.048 1.00 70.24 H new ATOM 0 HB3 GLU A 66 -10.299 8.811 4.605 1.00 70.24 H new ATOM 0 HG2 GLU A 66 -9.912 8.533 7.523 1.00 12.11 H new ATOM 0 HG3 GLU A 66 -8.929 9.797 6.811 1.00 12.11 H new ATOM 973 N GLU A 67 -11.278 6.874 3.360 1.00 71.03 N ATOM 974 CA GLU A 67 -12.337 6.590 2.392 1.00 74.15 C ATOM 975 C GLU A 67 -11.967 7.210 1.035 1.00 50.11 C ATOM 976 O GLU A 67 -11.085 8.067 0.952 1.00 10.21 O ATOM 977 CB GLU A 67 -13.687 7.098 2.928 1.00 13.22 C ATOM 978 CG GLU A 67 -14.864 6.800 1.997 1.00 43.41 C ATOM 979 CD GLU A 67 -16.091 6.382 2.796 1.00 50.12 C ATOM 980 OE1 GLU A 67 -16.748 7.234 3.425 1.00 1.20 O ATOM 981 OE2 GLU A 67 -16.367 5.159 2.872 1.00 50.42 O ATOM 0 H GLU A 67 -10.566 7.497 2.978 1.00 71.03 H new ATOM 0 HA GLU A 67 -12.438 5.515 2.244 1.00 74.15 H new ATOM 0 HB2 GLU A 67 -13.878 6.642 3.900 1.00 13.22 H new ATOM 0 HB3 GLU A 67 -13.624 8.174 3.088 1.00 13.22 H new ATOM 0 HG2 GLU A 67 -15.095 7.683 1.401 1.00 43.41 H new ATOM 0 HG3 GLU A 67 -14.591 6.008 1.300 1.00 43.41 H new ATOM 986 N GLU A 68 -12.581 6.722 -0.043 1.00 61.01 N ATOM 987 CA GLU A 68 -12.476 7.257 -1.393 1.00 41.45 C ATOM 988 C GLU A 68 -13.111 8.653 -1.469 1.00 73.31 C ATOM 989 O GLU A 68 -14.239 8.865 -1.028 1.00 73.03 O ATOM 990 CB GLU A 68 -12.947 6.188 -2.390 1.00 12.10 C ATOM 991 CG GLU A 68 -14.390 6.296 -2.843 1.00 34.12 C ATOM 992 CD GLU A 68 -14.475 6.835 -4.271 1.00 3.50 C ATOM 993 OE1 GLU A 68 -14.440 6.001 -5.206 1.00 63.34 O ATOM 994 OE2 GLU A 68 -14.487 8.062 -4.499 1.00 13.20 O ATOM 0 H GLU A 68 -13.192 5.906 0.008 1.00 61.01 H new ATOM 0 HA GLU A 68 -11.447 7.458 -1.690 1.00 41.45 H new ATOM 0 HB2 GLU A 68 -12.306 6.232 -3.270 1.00 12.10 H new ATOM 0 HB3 GLU A 68 -12.801 5.207 -1.938 1.00 12.10 H new ATOM 0 HG2 GLU A 68 -14.866 5.317 -2.791 1.00 34.12 H new ATOM 0 HG3 GLU A 68 -14.939 6.953 -2.169 1.00 34.12 H new