USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=16 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= 0.861 K(o=0.86,f=0) USER MOD Single : A 7 MET CE :methyl -148:sc= -0.154 (180deg=-0.456) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN :FLIP amide:sc= -0.0257 F(o=-0.65,f=-0.026) USER MOD Single : A 14 THR OG1 : rot 114:sc= 1.24 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.0064) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0139 USER MOD Single : A 24 MET CE :methyl -136:sc= -0.331 (180deg=-2.18!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 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 -71:sc= 1.02 USER MOD Single : A 53 HIS : no HD1:sc= -0.0554 X(o=-0.055,f=-0.35) USER MOD Single : A 54 TYR OH : rot 39:sc= 1.26 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0267 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.134 X(o=-0.13,f=-0.56) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N MET A 7 17.098 -0.474 -0.556 1.00 24.40 N ATOM 88 CA MET A 7 15.725 -0.350 -0.076 1.00 11.41 C ATOM 89 C MET A 7 14.874 -1.538 -0.551 1.00 74.31 C ATOM 90 O MET A 7 15.349 -2.444 -1.243 1.00 13.20 O ATOM 91 CB MET A 7 15.121 1.006 -0.502 1.00 73.45 C ATOM 92 CG MET A 7 15.036 1.159 -2.024 1.00 15.31 C ATOM 93 SD MET A 7 14.205 2.649 -2.622 1.00 51.02 S ATOM 94 CE MET A 7 12.486 2.069 -2.611 1.00 31.30 C ATOM 0 HA MET A 7 15.730 -0.374 1.014 1.00 11.41 H new ATOM 0 HB2 MET A 7 14.124 1.106 -0.074 1.00 73.45 H new ATOM 0 HB3 MET A 7 15.726 1.814 -0.092 1.00 73.45 H new ATOM 0 HG2 MET A 7 16.048 1.144 -2.428 1.00 15.31 H new ATOM 0 HG3 MET A 7 14.518 0.290 -2.429 1.00 15.31 H new ATOM 0 HE1 MET A 7 11.933 2.555 -3.415 1.00 31.30 H new ATOM 0 HE2 MET A 7 12.465 0.989 -2.757 1.00 31.30 H new ATOM 0 HE3 MET A 7 12.025 2.314 -1.654 1.00 31.30 H new ATOM 102 N LYS A 8 13.592 -1.508 -0.187 1.00 11.11 N ATOM 103 CA LYS A 8 12.547 -2.433 -0.630 1.00 42.25 C ATOM 104 C LYS A 8 12.298 -2.284 -2.144 1.00 35.32 C ATOM 105 O LYS A 8 12.943 -1.470 -2.809 1.00 22.22 O ATOM 106 CB LYS A 8 11.271 -2.161 0.197 1.00 43.24 C ATOM 107 CG LYS A 8 11.506 -2.254 1.716 1.00 72.44 C ATOM 108 CD LYS A 8 10.201 -2.189 2.522 1.00 74.23 C ATOM 109 CE LYS A 8 10.552 -1.930 3.992 1.00 14.42 C ATOM 110 NZ LYS A 8 9.374 -1.856 4.886 1.00 3.02 N ATOM 0 H LYS A 8 13.236 -0.802 0.457 1.00 11.11 H new ATOM 0 HA LYS A 8 12.859 -3.464 -0.466 1.00 42.25 H new ATOM 0 HB2 LYS A 8 10.892 -1.168 -0.046 1.00 43.24 H new ATOM 0 HB3 LYS A 8 10.500 -2.876 -0.090 1.00 43.24 H new ATOM 0 HG2 LYS A 8 12.023 -3.187 1.943 1.00 72.44 H new ATOM 0 HG3 LYS A 8 12.162 -1.442 2.029 1.00 72.44 H new ATOM 0 HD2 LYS A 8 9.559 -1.396 2.140 1.00 74.23 H new ATOM 0 HD3 LYS A 8 9.647 -3.123 2.423 1.00 74.23 H new ATOM 0 HE2 LYS A 8 11.213 -2.723 4.343 1.00 14.42 H new ATOM 0 HE3 LYS A 8 11.109 -0.996 4.063 1.00 14.42 H new ATOM 0 HZ1 LYS A 8 9.689 -1.679 5.861 1.00 3.02 H new ATOM 0 HZ2 LYS A 8 8.752 -1.082 4.577 1.00 3.02 H new ATOM 0 HZ3 LYS A 8 8.852 -2.755 4.848 1.00 3.02 H new ATOM 120 N THR A 9 11.366 -3.050 -2.709 1.00 63.25 N ATOM 121 CA THR A 9 10.940 -2.931 -4.103 1.00 41.21 C ATOM 122 C THR A 9 9.412 -2.877 -4.196 1.00 43.45 C ATOM 123 O THR A 9 8.709 -2.975 -3.187 1.00 52.02 O ATOM 124 CB THR A 9 11.533 -4.088 -4.932 1.00 21.52 C ATOM 125 OG1 THR A 9 11.302 -5.342 -4.313 1.00 31.34 O ATOM 126 CG2 THR A 9 13.032 -3.901 -5.145 1.00 1.02 C ATOM 0 H THR A 9 10.876 -3.786 -2.200 1.00 63.25 H new ATOM 0 HA THR A 9 11.317 -1.997 -4.519 1.00 41.21 H new ATOM 0 HB THR A 9 11.029 -4.074 -5.899 1.00 21.52 H new ATOM 0 HG1 THR A 9 11.688 -6.055 -4.864 1.00 31.34 H new ATOM 0 HG21 THR A 9 13.422 -4.732 -5.733 1.00 1.02 H new ATOM 0 HG22 THR A 9 13.210 -2.966 -5.676 1.00 1.02 H new ATOM 0 HG23 THR A 9 13.536 -3.872 -4.179 1.00 1.02 H new ATOM 134 N GLN A 10 8.906 -2.745 -5.426 1.00 32.14 N ATOM 135 CA GLN A 10 7.493 -2.763 -5.793 1.00 33.41 C ATOM 136 C GLN A 10 6.799 -4.002 -5.240 1.00 14.12 C ATOM 137 O GLN A 10 5.662 -3.911 -4.779 1.00 4.12 O ATOM 138 CB GLN A 10 7.418 -2.702 -7.330 1.00 14.10 C ATOM 139 CG GLN A 10 6.134 -2.108 -7.924 1.00 4.42 C ATOM 140 CD GLN A 10 4.873 -2.957 -7.801 1.00 63.14 C ATOM 141 OE1 GLN A 10 3.859 -2.405 -7.160 1.00 54.13 O flip ATOM 142 NE2 GLN A 10 4.799 -4.073 -8.318 1.00 35.30 N flip ATOM 0 H GLN A 10 9.510 -2.615 -6.237 1.00 32.14 H new ATOM 0 HA GLN A 10 6.972 -1.908 -5.362 1.00 33.41 H new ATOM 0 HB2 GLN A 10 8.264 -2.118 -7.691 1.00 14.10 H new ATOM 0 HB3 GLN A 10 7.539 -3.713 -7.719 1.00 14.10 H new ATOM 0 HG2 GLN A 10 5.948 -1.148 -7.443 1.00 4.42 H new ATOM 0 HG3 GLN A 10 6.308 -1.906 -8.981 1.00 4.42 H new ATOM 0 HE21 GLN A 10 5.606 -4.464 -8.805 1.00 35.30 H new ATOM 0 HE22 GLN A 10 3.931 -4.606 -8.259 1.00 35.30 H new ATOM 149 N GLU A 11 7.488 -5.142 -5.259 1.00 44.01 N ATOM 150 CA GLU A 11 6.959 -6.382 -4.731 1.00 71.25 C ATOM 151 C GLU A 11 6.706 -6.240 -3.235 1.00 52.12 C ATOM 152 O GLU A 11 5.613 -6.525 -2.758 1.00 13.11 O ATOM 153 CB GLU A 11 7.946 -7.523 -5.015 1.00 3.40 C ATOM 154 CG GLU A 11 7.140 -8.780 -5.322 1.00 11.04 C ATOM 155 CD GLU A 11 8.041 -9.985 -5.532 1.00 54.14 C ATOM 156 OE1 GLU A 11 8.676 -10.091 -6.601 1.00 22.13 O ATOM 157 OE2 GLU A 11 8.112 -10.849 -4.617 1.00 1.31 O ATOM 0 H GLU A 11 8.429 -5.224 -5.643 1.00 44.01 H new ATOM 0 HA GLU A 11 6.011 -6.614 -5.217 1.00 71.25 H new ATOM 0 HB2 GLU A 11 8.590 -7.269 -5.857 1.00 3.40 H new ATOM 0 HB3 GLU A 11 8.595 -7.688 -4.155 1.00 3.40 H new ATOM 0 HG2 GLU A 11 6.450 -8.980 -4.502 1.00 11.04 H new ATOM 0 HG3 GLU A 11 6.536 -8.617 -6.215 1.00 11.04 H new ATOM 162 N GLU A 12 7.715 -5.765 -2.505 1.00 42.35 N ATOM 163 CA GLU A 12 7.689 -5.683 -1.060 1.00 14.32 C ATOM 164 C GLU A 12 6.644 -4.678 -0.584 1.00 15.43 C ATOM 165 O GLU A 12 5.870 -5.005 0.311 1.00 34.20 O ATOM 166 CB GLU A 12 9.074 -5.288 -0.551 1.00 22.30 C ATOM 167 CG GLU A 12 10.087 -6.433 -0.673 1.00 0.03 C ATOM 168 CD GLU A 12 11.371 -6.121 0.100 1.00 35.41 C ATOM 169 OE1 GLU A 12 11.280 -5.854 1.322 1.00 71.13 O ATOM 170 OE2 GLU A 12 12.452 -6.149 -0.529 1.00 3.42 O ATOM 0 H GLU A 12 8.584 -5.423 -2.916 1.00 42.35 H new ATOM 0 HA GLU A 12 7.417 -6.659 -0.659 1.00 14.32 H new ATOM 0 HB2 GLU A 12 9.433 -4.426 -1.114 1.00 22.30 H new ATOM 0 HB3 GLU A 12 9.001 -4.980 0.492 1.00 22.30 H new ATOM 0 HG2 GLU A 12 9.646 -7.354 -0.293 1.00 0.03 H new ATOM 0 HG3 GLU A 12 10.324 -6.602 -1.723 1.00 0.03 H new ATOM 175 N LEU A 13 6.608 -3.471 -1.167 1.00 34.24 N ATOM 176 CA LEU A 13 5.628 -2.436 -0.812 1.00 34.13 C ATOM 177 C LEU A 13 4.228 -3.020 -0.941 1.00 51.42 C ATOM 178 O LEU A 13 3.395 -2.818 -0.055 1.00 64.55 O ATOM 179 CB LEU A 13 5.839 -1.156 -1.671 1.00 60.42 C ATOM 180 CG LEU A 13 6.798 -0.108 -1.050 1.00 71.54 C ATOM 181 CD1 LEU A 13 7.866 -0.652 -0.088 1.00 44.02 C ATOM 182 CD2 LEU A 13 7.550 0.608 -2.174 1.00 42.35 C ATOM 0 H LEU A 13 7.259 -3.185 -1.899 1.00 34.24 H new ATOM 0 HA LEU A 13 5.766 -2.123 0.223 1.00 34.13 H new ATOM 0 HB2 LEU A 13 6.227 -1.450 -2.646 1.00 60.42 H new ATOM 0 HB3 LEU A 13 4.870 -0.686 -1.841 1.00 60.42 H new ATOM 0 HG LEU A 13 6.145 0.539 -0.464 1.00 71.54 H new ATOM 0 HD11 LEU A 13 8.476 0.172 0.282 1.00 44.02 H new ATOM 0 HD12 LEU A 13 7.380 -1.149 0.751 1.00 44.02 H new ATOM 0 HD13 LEU A 13 8.500 -1.365 -0.614 1.00 44.02 H new ATOM 0 HD21 LEU A 13 8.227 1.347 -1.746 1.00 42.35 H new ATOM 0 HD22 LEU A 13 8.123 -0.119 -2.749 1.00 42.35 H new ATOM 0 HD23 LEU A 13 6.836 1.107 -2.829 1.00 42.35 H new ATOM 193 N THR A 14 3.984 -3.774 -2.011 1.00 3.21 N ATOM 194 CA THR A 14 2.717 -4.435 -2.249 1.00 20.22 C ATOM 195 C THR A 14 2.460 -5.511 -1.197 1.00 15.41 C ATOM 196 O THR A 14 1.390 -5.484 -0.594 1.00 3.31 O ATOM 197 CB THR A 14 2.712 -4.987 -3.682 1.00 14.42 C ATOM 198 OG1 THR A 14 3.035 -3.928 -4.560 1.00 72.21 O ATOM 199 CG2 THR A 14 1.357 -5.550 -4.101 1.00 75.55 C ATOM 0 H THR A 14 4.675 -3.941 -2.743 1.00 3.21 H new ATOM 0 HA THR A 14 1.896 -3.725 -2.156 1.00 20.22 H new ATOM 0 HB THR A 14 3.435 -5.802 -3.723 1.00 14.42 H new ATOM 0 HG1 THR A 14 3.900 -4.107 -4.984 1.00 72.21 H new ATOM 0 HG21 THR A 14 1.419 -5.924 -5.123 1.00 75.55 H new ATOM 0 HG22 THR A 14 1.079 -6.365 -3.432 1.00 75.55 H new ATOM 0 HG23 THR A 14 0.604 -4.764 -4.047 1.00 75.55 H new ATOM 207 N GLU A 15 3.403 -6.427 -0.965 1.00 52.23 N ATOM 208 CA GLU A 15 3.267 -7.527 -0.015 1.00 2.31 C ATOM 209 C GLU A 15 2.857 -7.018 1.360 1.00 52.25 C ATOM 210 O GLU A 15 1.918 -7.560 1.933 1.00 33.20 O ATOM 211 CB GLU A 15 4.580 -8.323 0.067 1.00 72.52 C ATOM 212 CG GLU A 15 4.674 -9.394 -1.025 1.00 53.22 C ATOM 213 CD GLU A 15 3.784 -10.594 -0.697 1.00 32.10 C ATOM 214 OE1 GLU A 15 2.571 -10.568 -1.016 1.00 32.34 O ATOM 215 OE2 GLU A 15 4.300 -11.595 -0.156 1.00 12.33 O ATOM 0 H GLU A 15 4.303 -6.422 -1.445 1.00 52.23 H new ATOM 0 HA GLU A 15 2.479 -8.190 -0.371 1.00 2.31 H new ATOM 0 HB2 GLU A 15 5.424 -7.639 -0.023 1.00 72.52 H new ATOM 0 HB3 GLU A 15 4.656 -8.796 1.046 1.00 72.52 H new ATOM 0 HG2 GLU A 15 4.377 -8.968 -1.983 1.00 53.22 H new ATOM 0 HG3 GLU A 15 5.708 -9.722 -1.129 1.00 53.22 H new ATOM 220 N ILE A 16 3.500 -5.954 1.848 1.00 54.33 N ATOM 221 CA ILE A 16 3.179 -5.334 3.128 1.00 62.14 C ATOM 222 C ILE A 16 1.693 -4.982 3.141 1.00 54.34 C ATOM 223 O ILE A 16 0.922 -5.505 3.942 1.00 13.21 O ATOM 224 CB ILE A 16 4.071 -4.077 3.338 1.00 11.04 C ATOM 225 CG1 ILE A 16 5.573 -4.418 3.450 1.00 11.11 C ATOM 226 CG2 ILE A 16 3.641 -3.271 4.583 1.00 73.11 C ATOM 227 CD1 ILE A 16 6.500 -3.276 3.016 1.00 30.32 C ATOM 0 H ILE A 16 4.267 -5.496 1.356 1.00 54.33 H new ATOM 0 HA ILE A 16 3.380 -6.021 3.950 1.00 62.14 H new ATOM 0 HB ILE A 16 3.926 -3.469 2.445 1.00 11.04 H new ATOM 0 HG12 ILE A 16 5.800 -4.685 4.482 1.00 11.11 H new ATOM 0 HG13 ILE A 16 5.783 -5.296 2.840 1.00 11.11 H new ATOM 0 HG21 ILE A 16 4.288 -2.401 4.695 1.00 73.11 H new ATOM 0 HG22 ILE A 16 2.609 -2.942 4.465 1.00 73.11 H new ATOM 0 HG23 ILE A 16 3.722 -3.900 5.469 1.00 73.11 H new ATOM 0 HD11 ILE A 16 7.538 -3.590 3.123 1.00 30.32 H new ATOM 0 HD12 ILE A 16 6.302 -3.023 1.974 1.00 30.32 H new ATOM 0 HD13 ILE A 16 6.319 -2.402 3.642 1.00 30.32 H new ATOM 238 N VAL A 17 1.274 -4.079 2.254 1.00 4.40 N ATOM 239 CA VAL A 17 -0.074 -3.529 2.288 1.00 63.53 C ATOM 240 C VAL A 17 -1.109 -4.634 2.051 1.00 52.42 C ATOM 241 O VAL A 17 -2.191 -4.616 2.641 1.00 41.23 O ATOM 242 CB VAL A 17 -0.166 -2.389 1.261 1.00 41.32 C ATOM 243 CG1 VAL A 17 -1.584 -1.831 1.186 1.00 43.34 C ATOM 244 CG2 VAL A 17 0.784 -1.252 1.657 1.00 3.44 C ATOM 0 H VAL A 17 1.856 -3.714 1.500 1.00 4.40 H new ATOM 0 HA VAL A 17 -0.295 -3.114 3.271 1.00 63.53 H new ATOM 0 HB VAL A 17 0.111 -2.794 0.288 1.00 41.32 H new ATOM 0 HG11 VAL A 17 -1.620 -1.026 0.452 1.00 43.34 H new ATOM 0 HG12 VAL A 17 -2.272 -2.623 0.890 1.00 43.34 H new ATOM 0 HG13 VAL A 17 -1.875 -1.444 2.163 1.00 43.34 H new ATOM 0 HG21 VAL A 17 0.714 -0.448 0.925 1.00 3.44 H new ATOM 0 HG22 VAL A 17 0.507 -0.873 2.641 1.00 3.44 H new ATOM 0 HG23 VAL A 17 1.807 -1.627 1.687 1.00 3.44 H new ATOM 254 N ARG A 18 -0.777 -5.612 1.210 1.00 34.33 N ATOM 255 CA ARG A 18 -1.617 -6.761 0.937 1.00 55.05 C ATOM 256 C ARG A 18 -1.854 -7.523 2.229 1.00 55.21 C ATOM 257 O ARG A 18 -3.014 -7.699 2.592 1.00 35.14 O ATOM 258 CB ARG A 18 -0.908 -7.641 -0.099 1.00 52.15 C ATOM 259 CG ARG A 18 -1.803 -8.751 -0.652 1.00 62.31 C ATOM 260 CD ARG A 18 -0.980 -9.894 -1.262 1.00 15.32 C ATOM 261 NE ARG A 18 -1.845 -11.064 -1.448 1.00 21.43 N ATOM 262 CZ ARG A 18 -1.824 -11.961 -2.435 1.00 52.03 C ATOM 263 NH1 ARG A 18 -0.880 -11.981 -3.369 1.00 54.42 N ATOM 264 NH2 ARG A 18 -2.803 -12.848 -2.486 1.00 1.10 N ATOM 0 H ARG A 18 0.102 -5.622 0.693 1.00 34.33 H new ATOM 0 HA ARG A 18 -2.584 -6.452 0.540 1.00 55.05 H new ATOM 0 HB2 ARG A 18 -0.562 -7.016 -0.923 1.00 52.15 H new ATOM 0 HB3 ARG A 18 -0.024 -8.087 0.356 1.00 52.15 H new ATOM 0 HG2 ARG A 18 -2.433 -9.142 0.147 1.00 62.31 H new ATOM 0 HG3 ARG A 18 -2.469 -8.338 -1.409 1.00 62.31 H new ATOM 0 HD2 ARG A 18 -0.557 -9.584 -2.217 1.00 15.32 H new ATOM 0 HD3 ARG A 18 -0.144 -10.145 -0.609 1.00 15.32 H new ATOM 0 HE ARG A 18 -2.554 -11.211 -0.730 1.00 21.43 H new ATOM 0 HH11 ARG A 18 -0.129 -11.291 -3.350 1.00 54.42 H new ATOM 0 HH12 ARG A 18 -0.906 -12.687 -4.105 1.00 54.42 H new ATOM 0 HH21 ARG A 18 -3.543 -12.832 -1.784 1.00 1.10 H new ATOM 0 HH22 ARG A 18 -2.818 -13.548 -3.227 1.00 1.10 H new ATOM 275 N ASP A 19 -0.779 -7.964 2.886 1.00 45.33 N ATOM 276 CA ASP A 19 -0.851 -8.835 4.054 1.00 3.42 C ATOM 277 C ASP A 19 -1.480 -8.121 5.240 1.00 50.45 C ATOM 278 O ASP A 19 -2.100 -8.741 6.106 1.00 72.32 O ATOM 279 CB ASP A 19 0.545 -9.316 4.473 1.00 25.43 C ATOM 280 CG ASP A 19 0.397 -10.631 5.239 1.00 12.30 C ATOM 281 OD1 ASP A 19 0.018 -11.637 4.592 1.00 54.12 O ATOM 282 OD2 ASP A 19 0.599 -10.644 6.477 1.00 30.11 O ATOM 0 H ASP A 19 0.175 -7.722 2.617 1.00 45.33 H new ATOM 0 HA ASP A 19 -1.468 -9.687 3.769 1.00 3.42 H new ATOM 0 HB2 ASP A 19 1.176 -9.458 3.595 1.00 25.43 H new ATOM 0 HB3 ASP A 19 1.032 -8.567 5.097 1.00 25.43 H new ATOM 286 N HIS A 20 -1.311 -6.797 5.273 1.00 31.50 N ATOM 287 CA HIS A 20 -1.962 -5.945 6.252 1.00 54.05 C ATOM 288 C HIS A 20 -3.471 -6.035 6.034 1.00 3.21 C ATOM 289 O HIS A 20 -4.216 -6.374 6.958 1.00 44.31 O ATOM 290 CB HIS A 20 -1.473 -4.492 6.141 1.00 45.22 C ATOM 291 CG HIS A 20 -0.308 -4.140 7.036 1.00 62.52 C ATOM 292 ND1 HIS A 20 -0.358 -3.217 8.053 1.00 63.35 N ATOM 293 CD2 HIS A 20 0.975 -4.620 6.974 1.00 25.44 C ATOM 294 CE1 HIS A 20 0.878 -3.116 8.572 1.00 11.22 C ATOM 295 NE2 HIS A 20 1.724 -3.950 7.950 1.00 12.03 N ATOM 0 H HIS A 20 -0.716 -6.291 4.617 1.00 31.50 H new ATOM 0 HA HIS A 20 -1.712 -6.284 7.257 1.00 54.05 H new ATOM 0 HB2 HIS A 20 -1.189 -4.298 5.107 1.00 45.22 H new ATOM 0 HB3 HIS A 20 -2.304 -3.826 6.373 1.00 45.22 H new ATOM 0 HD2 HIS A 20 1.341 -5.377 6.296 1.00 25.44 H new ATOM 0 HE1 HIS A 20 1.152 -2.454 9.380 1.00 11.22 H new ATOM 0 HE2 HIS A 20 2.717 -4.072 8.148 1.00 12.03 H new ATOM 302 N PHE A 21 -3.935 -5.705 4.826 1.00 21.20 N ATOM 303 CA PHE A 21 -5.354 -5.520 4.581 1.00 62.14 C ATOM 304 C PHE A 21 -6.113 -6.850 4.493 1.00 61.23 C ATOM 305 O PHE A 21 -7.295 -6.880 4.828 1.00 54.30 O ATOM 306 CB PHE A 21 -5.572 -4.659 3.317 1.00 50.35 C ATOM 307 CG PHE A 21 -6.704 -3.634 3.390 1.00 65.40 C ATOM 308 CD1 PHE A 21 -7.733 -3.742 4.346 1.00 44.01 C ATOM 309 CD2 PHE A 21 -6.704 -2.520 2.529 1.00 61.32 C ATOM 310 CE1 PHE A 21 -8.707 -2.742 4.488 1.00 2.24 C ATOM 311 CE2 PHE A 21 -7.692 -1.525 2.665 1.00 44.24 C ATOM 312 CZ PHE A 21 -8.678 -1.620 3.654 1.00 73.40 C ATOM 0 H PHE A 21 -3.343 -5.562 4.008 1.00 21.20 H new ATOM 0 HA PHE A 21 -5.768 -4.990 5.438 1.00 62.14 H new ATOM 0 HB2 PHE A 21 -4.644 -4.131 3.097 1.00 50.35 H new ATOM 0 HB3 PHE A 21 -5.766 -5.326 2.477 1.00 50.35 H new ATOM 0 HD1 PHE A 21 -7.773 -4.613 4.983 1.00 44.01 H new ATOM 0 HD2 PHE A 21 -5.947 -2.428 1.764 1.00 61.32 H new ATOM 0 HE1 PHE A 21 -9.477 -2.839 5.239 1.00 2.24 H new ATOM 0 HE2 PHE A 21 -7.689 -0.677 1.997 1.00 44.24 H new ATOM 0 HZ PHE A 21 -9.409 -0.834 3.772 1.00 73.40 H new ATOM 321 N SER A 22 -5.494 -7.960 4.079 1.00 34.10 N ATOM 322 CA SER A 22 -6.205 -9.219 3.827 1.00 5.24 C ATOM 323 C SER A 22 -7.028 -9.694 5.030 1.00 5.03 C ATOM 324 O SER A 22 -8.092 -10.281 4.851 1.00 64.43 O ATOM 325 CB SER A 22 -5.217 -10.294 3.350 1.00 34.24 C ATOM 326 OG SER A 22 -3.994 -10.257 4.059 1.00 41.45 O ATOM 0 H SER A 22 -4.490 -8.012 3.909 1.00 34.10 H new ATOM 0 HA SER A 22 -6.930 -9.033 3.035 1.00 5.24 H new ATOM 0 HB2 SER A 22 -5.671 -11.278 3.466 1.00 34.24 H new ATOM 0 HB3 SER A 22 -5.021 -10.157 2.287 1.00 34.24 H new ATOM 0 HG SER A 22 -3.399 -10.959 3.722 1.00 41.45 H new ATOM 331 N ASP A 23 -6.602 -9.366 6.252 1.00 5.25 N ATOM 332 CA ASP A 23 -7.251 -9.797 7.492 1.00 51.23 C ATOM 333 C ASP A 23 -8.519 -8.978 7.821 1.00 30.42 C ATOM 334 O ASP A 23 -9.098 -9.098 8.906 1.00 30.11 O ATOM 335 CB ASP A 23 -6.224 -9.730 8.629 1.00 65.24 C ATOM 336 CG ASP A 23 -6.624 -10.549 9.858 1.00 54.22 C ATOM 337 OD1 ASP A 23 -7.615 -11.314 9.834 1.00 2.03 O ATOM 338 OD2 ASP A 23 -5.938 -10.448 10.902 1.00 33.13 O ATOM 0 H ASP A 23 -5.781 -8.782 6.410 1.00 5.25 H new ATOM 0 HA ASP A 23 -7.596 -10.823 7.365 1.00 51.23 H new ATOM 0 HB2 ASP A 23 -5.262 -10.087 8.261 1.00 65.24 H new ATOM 0 HB3 ASP A 23 -6.087 -8.690 8.924 1.00 65.24 H new ATOM 342 N MET A 24 -8.961 -8.112 6.905 1.00 45.22 N ATOM 343 CA MET A 24 -10.103 -7.209 7.066 1.00 23.51 C ATOM 344 C MET A 24 -11.193 -7.438 5.997 1.00 5.43 C ATOM 345 O MET A 24 -12.154 -6.662 5.936 1.00 62.10 O ATOM 346 CB MET A 24 -9.613 -5.753 7.196 1.00 64.32 C ATOM 347 CG MET A 24 -8.636 -5.585 8.378 1.00 42.14 C ATOM 348 SD MET A 24 -8.294 -3.891 8.956 1.00 44.41 S ATOM 349 CE MET A 24 -7.014 -3.368 7.787 1.00 42.44 C ATOM 0 H MET A 24 -8.514 -8.017 5.993 1.00 45.22 H new ATOM 0 HA MET A 24 -10.613 -7.443 8.001 1.00 23.51 H new ATOM 0 HB2 MET A 24 -9.122 -5.450 6.271 1.00 64.32 H new ATOM 0 HB3 MET A 24 -10.468 -5.092 7.334 1.00 64.32 H new ATOM 0 HG2 MET A 24 -9.027 -6.155 9.221 1.00 42.14 H new ATOM 0 HG3 MET A 24 -7.687 -6.042 8.097 1.00 42.14 H new ATOM 0 HE1 MET A 24 -6.216 -2.856 8.326 1.00 42.44 H new ATOM 0 HE2 MET A 24 -6.606 -4.242 7.279 1.00 42.44 H new ATOM 0 HE3 MET A 24 -7.448 -2.690 7.052 1.00 42.44 H new ATOM 357 N GLY A 25 -11.096 -8.510 5.195 1.00 1.24 N ATOM 358 CA GLY A 25 -12.097 -8.885 4.192 1.00 24.32 C ATOM 359 C GLY A 25 -11.467 -9.202 2.836 1.00 22.13 C ATOM 360 O GLY A 25 -10.321 -9.662 2.786 1.00 30.42 O ATOM 0 H GLY A 25 -10.303 -9.151 5.229 1.00 1.24 H new ATOM 0 HA2 GLY A 25 -12.653 -9.754 4.544 1.00 24.32 H new ATOM 0 HA3 GLY A 25 -12.814 -8.073 4.076 1.00 24.32 H new ATOM 364 N GLU A 26 -12.199 -8.962 1.744 1.00 12.25 N ATOM 365 CA GLU A 26 -11.819 -9.339 0.389 1.00 15.04 C ATOM 366 C GLU A 26 -11.695 -8.119 -0.520 1.00 4.13 C ATOM 367 O GLU A 26 -12.677 -7.497 -0.941 1.00 2.05 O ATOM 368 CB GLU A 26 -12.765 -10.404 -0.171 1.00 4.21 C ATOM 369 CG GLU A 26 -12.482 -11.743 0.522 1.00 75.43 C ATOM 370 CD GLU A 26 -13.231 -12.922 -0.092 1.00 73.11 C ATOM 371 OE1 GLU A 26 -13.268 -13.045 -1.338 1.00 31.13 O ATOM 372 OE2 GLU A 26 -13.658 -13.806 0.679 1.00 13.22 O ATOM 0 H GLU A 26 -13.100 -8.485 1.785 1.00 12.25 H new ATOM 0 HA GLU A 26 -10.827 -9.789 0.428 1.00 15.04 H new ATOM 0 HB2 GLU A 26 -13.802 -10.109 -0.009 1.00 4.21 H new ATOM 0 HB3 GLU A 26 -12.626 -10.501 -1.248 1.00 4.21 H new ATOM 0 HG2 GLU A 26 -11.411 -11.944 0.482 1.00 75.43 H new ATOM 0 HG3 GLU A 26 -12.752 -11.661 1.575 1.00 75.43 H new ATOM 377 N ILE A 27 -10.444 -7.771 -0.815 1.00 20.24 N ATOM 378 CA ILE A 27 -10.098 -6.782 -1.812 1.00 51.00 C ATOM 379 C ILE A 27 -10.470 -7.348 -3.189 1.00 14.32 C ATOM 380 O ILE A 27 -10.051 -8.455 -3.531 1.00 32.21 O ATOM 381 CB ILE A 27 -8.593 -6.452 -1.724 1.00 35.15 C ATOM 382 CG1 ILE A 27 -8.173 -5.789 -0.394 1.00 15.45 C ATOM 383 CG2 ILE A 27 -8.240 -5.502 -2.861 1.00 22.52 C ATOM 384 CD1 ILE A 27 -7.607 -6.797 0.611 1.00 22.43 C ATOM 0 H ILE A 27 -9.632 -8.182 -0.354 1.00 20.24 H new ATOM 0 HA ILE A 27 -10.644 -5.854 -1.645 1.00 51.00 H new ATOM 0 HB ILE A 27 -8.060 -7.401 -1.789 1.00 35.15 H new ATOM 0 HG12 ILE A 27 -7.425 -5.022 -0.595 1.00 15.45 H new ATOM 0 HG13 ILE A 27 -9.035 -5.287 0.046 1.00 15.45 H new ATOM 0 HG21 ILE A 27 -7.179 -5.257 -2.815 1.00 22.52 H new ATOM 0 HG22 ILE A 27 -8.461 -5.979 -3.816 1.00 22.52 H new ATOM 0 HG23 ILE A 27 -8.827 -4.588 -2.767 1.00 22.52 H new ATOM 0 HD11 ILE A 27 -7.327 -6.279 1.528 1.00 22.43 H new ATOM 0 HD12 ILE A 27 -8.362 -7.550 0.836 1.00 22.43 H new ATOM 0 HD13 ILE A 27 -6.728 -7.281 0.185 1.00 22.43 H new ATOM 395 N ALA A 28 -11.166 -6.563 -4.017 1.00 63.23 N ATOM 396 CA ALA A 28 -11.302 -6.839 -5.441 1.00 74.24 C ATOM 397 C ALA A 28 -10.004 -6.455 -6.159 1.00 24.22 C ATOM 398 O ALA A 28 -9.419 -7.287 -6.854 1.00 1.32 O ATOM 399 CB ALA A 28 -12.493 -6.074 -6.035 1.00 12.15 C ATOM 0 H ALA A 28 -11.650 -5.718 -3.713 1.00 63.23 H new ATOM 0 HA ALA A 28 -11.489 -7.904 -5.579 1.00 74.24 H new ATOM 0 HB1 ALA A 28 -12.574 -6.296 -7.099 1.00 12.15 H new ATOM 0 HB2 ALA A 28 -13.410 -6.379 -5.530 1.00 12.15 H new ATOM 0 HB3 ALA A 28 -12.342 -5.003 -5.898 1.00 12.15 H new ATOM 405 N THR A 29 -9.540 -5.212 -6.007 1.00 62.53 N ATOM 406 CA THR A 29 -8.364 -4.671 -6.685 1.00 21.24 C ATOM 407 C THR A 29 -7.485 -3.925 -5.676 1.00 51.03 C ATOM 408 O THR A 29 -7.767 -2.775 -5.323 1.00 11.11 O ATOM 409 CB THR A 29 -8.789 -3.736 -7.838 1.00 20.24 C ATOM 410 OG1 THR A 29 -9.907 -4.201 -8.577 1.00 23.35 O ATOM 411 CG2 THR A 29 -7.637 -3.443 -8.802 1.00 71.10 C ATOM 0 H THR A 29 -9.988 -4.535 -5.389 1.00 62.53 H new ATOM 0 HA THR A 29 -7.788 -5.492 -7.112 1.00 21.24 H new ATOM 0 HB THR A 29 -9.087 -2.815 -7.336 1.00 20.24 H new ATOM 0 HG1 THR A 29 -10.119 -3.560 -9.287 1.00 23.35 H new ATOM 0 HG21 THR A 29 -7.986 -2.782 -9.595 1.00 71.10 H new ATOM 0 HG22 THR A 29 -6.823 -2.962 -8.260 1.00 71.10 H new ATOM 0 HG23 THR A 29 -7.281 -4.376 -9.238 1.00 71.10 H new ATOM 419 N LEU A 30 -6.419 -4.570 -5.194 1.00 2.22 N ATOM 420 CA LEU A 30 -5.266 -3.870 -4.649 1.00 24.33 C ATOM 421 C LEU A 30 -4.426 -3.503 -5.846 1.00 0.13 C ATOM 422 O LEU A 30 -4.071 -4.370 -6.646 1.00 24.34 O ATOM 423 CB LEU A 30 -4.443 -4.744 -3.693 1.00 15.30 C ATOM 424 CG LEU A 30 -3.296 -3.954 -3.020 1.00 72.41 C ATOM 425 CD1 LEU A 30 -3.099 -4.491 -1.598 1.00 64.25 C ATOM 426 CD2 LEU A 30 -1.951 -4.054 -3.755 1.00 51.11 C ATOM 0 H LEU A 30 -6.337 -5.586 -5.173 1.00 2.22 H new ATOM 0 HA LEU A 30 -5.588 -3.007 -4.066 1.00 24.33 H new ATOM 0 HB2 LEU A 30 -5.098 -5.155 -2.925 1.00 15.30 H new ATOM 0 HB3 LEU A 30 -4.027 -5.588 -4.243 1.00 15.30 H new ATOM 0 HG LEU A 30 -3.593 -2.905 -3.036 1.00 72.41 H new ATOM 0 HD11 LEU A 30 -2.293 -3.943 -1.111 1.00 64.25 H new ATOM 0 HD12 LEU A 30 -4.020 -4.363 -1.030 1.00 64.25 H new ATOM 0 HD13 LEU A 30 -2.844 -5.550 -1.641 1.00 64.25 H new ATOM 0 HD21 LEU A 30 -1.200 -3.473 -3.220 1.00 51.11 H new ATOM 0 HD22 LEU A 30 -1.638 -5.097 -3.801 1.00 51.11 H new ATOM 0 HD23 LEU A 30 -2.059 -3.663 -4.767 1.00 51.11 H new ATOM 437 N TYR A 31 -4.116 -2.226 -5.979 1.00 42.14 N ATOM 438 CA TYR A 31 -3.181 -1.757 -6.973 1.00 32.33 C ATOM 439 C TYR A 31 -2.506 -0.526 -6.411 1.00 11.12 C ATOM 440 O TYR A 31 -2.971 0.107 -5.459 1.00 63.31 O ATOM 441 CB TYR A 31 -3.876 -1.487 -8.329 1.00 23.11 C ATOM 442 CG TYR A 31 -4.832 -0.301 -8.472 1.00 55.04 C ATOM 443 CD1 TYR A 31 -5.519 0.249 -7.372 1.00 15.32 C ATOM 444 CD2 TYR A 31 -5.057 0.241 -9.754 1.00 35.54 C ATOM 445 CE1 TYR A 31 -6.403 1.325 -7.540 1.00 73.53 C ATOM 446 CE2 TYR A 31 -5.947 1.318 -9.931 1.00 33.51 C ATOM 447 CZ TYR A 31 -6.646 1.846 -8.825 1.00 0.44 C ATOM 448 OH TYR A 31 -7.537 2.865 -8.981 1.00 22.30 O ATOM 0 H TYR A 31 -4.509 -1.487 -5.397 1.00 42.14 H new ATOM 0 HA TYR A 31 -2.432 -2.520 -7.185 1.00 32.33 H new ATOM 0 HB2 TYR A 31 -3.093 -1.365 -9.077 1.00 23.11 H new ATOM 0 HB3 TYR A 31 -4.432 -2.386 -8.594 1.00 23.11 H new ATOM 0 HD1 TYR A 31 -5.363 -0.163 -6.386 1.00 15.32 H new ATOM 0 HD2 TYR A 31 -4.542 -0.174 -10.608 1.00 35.54 H new ATOM 0 HE1 TYR A 31 -6.898 1.755 -6.682 1.00 73.53 H new ATOM 0 HE2 TYR A 31 -6.095 1.740 -10.914 1.00 33.51 H new ATOM 0 HH TYR A 31 -7.590 3.111 -9.928 1.00 22.30 H new ATOM 457 N VAL A 32 -1.411 -0.175 -7.042 1.00 63.11 N ATOM 458 CA VAL A 32 -0.776 1.102 -6.988 1.00 43.11 C ATOM 459 C VAL A 32 -1.120 1.896 -8.221 1.00 60.45 C ATOM 460 O VAL A 32 -1.250 1.366 -9.327 1.00 4.11 O ATOM 461 CB VAL A 32 0.690 0.892 -6.608 1.00 35.12 C ATOM 462 CG1 VAL A 32 1.375 -0.281 -7.285 1.00 55.02 C ATOM 463 CG2 VAL A 32 1.635 2.047 -6.806 1.00 14.30 C ATOM 0 H VAL A 32 -0.912 -0.827 -7.647 1.00 63.11 H new ATOM 0 HA VAL A 32 -1.146 1.757 -6.199 1.00 43.11 H new ATOM 0 HB VAL A 32 0.535 0.722 -5.543 1.00 35.12 H new ATOM 0 HG11 VAL A 32 2.410 -0.342 -6.948 1.00 55.02 H new ATOM 0 HG12 VAL A 32 0.855 -1.204 -7.029 1.00 55.02 H new ATOM 0 HG13 VAL A 32 1.353 -0.141 -8.366 1.00 55.02 H new ATOM 0 HG21 VAL A 32 2.638 1.754 -6.495 1.00 14.30 H new ATOM 0 HG22 VAL A 32 1.650 2.329 -7.859 1.00 14.30 H new ATOM 0 HG23 VAL A 32 1.303 2.896 -6.208 1.00 14.30 H new ATOM 473 N GLN A 33 -1.291 3.187 -8.000 1.00 63.52 N ATOM 474 CA GLN A 33 -1.294 4.173 -9.048 1.00 52.25 C ATOM 475 C GLN A 33 -0.017 5.006 -8.935 1.00 43.03 C ATOM 476 O GLN A 33 0.218 5.846 -9.812 1.00 23.42 O ATOM 477 CB GLN A 33 -2.582 5.004 -8.947 1.00 23.53 C ATOM 478 CG GLN A 33 -3.838 4.149 -9.150 1.00 42.41 C ATOM 479 CD GLN A 33 -5.070 5.035 -9.238 1.00 63.51 C ATOM 480 OE1 GLN A 33 -5.388 5.574 -10.292 1.00 71.15 O ATOM 481 NE2 GLN A 33 -5.785 5.212 -8.146 1.00 11.11 N ATOM 0 H GLN A 33 -1.433 3.579 -7.069 1.00 63.52 H new ATOM 0 HA GLN A 33 -1.293 3.716 -10.038 1.00 52.25 H new ATOM 0 HB2 GLN A 33 -2.626 5.486 -7.970 1.00 23.53 H new ATOM 0 HB3 GLN A 33 -2.560 5.798 -9.694 1.00 23.53 H new ATOM 0 HG2 GLN A 33 -3.741 3.558 -10.061 1.00 42.41 H new ATOM 0 HG3 GLN A 33 -3.945 3.446 -8.324 1.00 42.41 H new ATOM 0 HE21 GLN A 33 -5.508 4.757 -7.276 1.00 11.11 H new ATOM 0 HE22 GLN A 33 -6.615 5.804 -8.170 1.00 11.11 H new ATOM 488 N VAL A 34 0.801 4.783 -7.887 1.00 64.22 N ATOM 489 CA VAL A 34 1.939 5.645 -7.559 1.00 22.14 C ATOM 490 C VAL A 34 2.849 4.912 -6.566 1.00 13.00 C ATOM 491 O VAL A 34 2.552 4.773 -5.381 1.00 35.53 O ATOM 492 CB VAL A 34 1.478 7.076 -7.169 1.00 13.44 C ATOM 493 CG1 VAL A 34 0.257 7.081 -6.243 1.00 4.23 C ATOM 494 CG2 VAL A 34 2.618 7.872 -6.524 1.00 11.34 C ATOM 0 H VAL A 34 0.685 3.997 -7.247 1.00 64.22 H new ATOM 0 HA VAL A 34 2.562 5.833 -8.434 1.00 22.14 H new ATOM 0 HB VAL A 34 1.184 7.557 -8.102 1.00 13.44 H new ATOM 0 HG11 VAL A 34 -0.016 8.109 -6.007 1.00 4.23 H new ATOM 0 HG12 VAL A 34 -0.579 6.589 -6.740 1.00 4.23 H new ATOM 0 HG13 VAL A 34 0.496 6.549 -5.322 1.00 4.23 H new ATOM 0 HG21 VAL A 34 2.263 8.869 -6.263 1.00 11.34 H new ATOM 0 HG22 VAL A 34 2.956 7.359 -5.623 1.00 11.34 H new ATOM 0 HG23 VAL A 34 3.447 7.955 -7.227 1.00 11.34 H new ATOM 504 N TYR A 35 3.899 4.311 -7.125 1.00 54.45 N ATOM 505 CA TYR A 35 4.944 3.575 -6.444 1.00 42.02 C ATOM 506 C TYR A 35 6.090 4.547 -6.275 1.00 40.12 C ATOM 507 O TYR A 35 6.536 5.152 -7.254 1.00 14.00 O ATOM 508 CB TYR A 35 5.364 2.386 -7.323 1.00 22.10 C ATOM 509 CG TYR A 35 6.716 1.797 -6.985 1.00 21.12 C ATOM 510 CD1 TYR A 35 6.857 0.954 -5.869 1.00 42.44 C ATOM 511 CD2 TYR A 35 7.834 2.097 -7.789 1.00 33.11 C ATOM 512 CE1 TYR A 35 8.113 0.389 -5.592 1.00 20.41 C ATOM 513 CE2 TYR A 35 9.080 1.501 -7.528 1.00 60.12 C ATOM 514 CZ TYR A 35 9.222 0.626 -6.429 1.00 63.41 C ATOM 515 OH TYR A 35 10.387 -0.051 -6.207 1.00 13.00 O ATOM 0 H TYR A 35 4.044 4.332 -8.134 1.00 54.45 H new ATOM 0 HA TYR A 35 4.623 3.183 -5.479 1.00 42.02 H new ATOM 0 HB2 TYR A 35 4.610 1.604 -7.237 1.00 22.10 H new ATOM 0 HB3 TYR A 35 5.373 2.707 -8.365 1.00 22.10 H new ATOM 0 HD1 TYR A 35 6.010 0.743 -5.232 1.00 42.44 H new ATOM 0 HD2 TYR A 35 7.733 2.790 -8.611 1.00 33.11 H new ATOM 0 HE1 TYR A 35 8.231 -0.239 -4.721 1.00 20.41 H new ATOM 0 HE2 TYR A 35 9.926 1.712 -8.166 1.00 60.12 H new ATOM 0 HH TYR A 35 11.056 0.223 -6.869 1.00 13.00 H new ATOM 524 N GLU A 36 6.558 4.692 -5.044 1.00 33.21 N ATOM 525 CA GLU A 36 7.742 5.477 -4.771 1.00 2.13 C ATOM 526 C GLU A 36 8.947 4.570 -5.035 1.00 72.31 C ATOM 527 O GLU A 36 9.021 3.463 -4.505 1.00 42.14 O ATOM 528 CB GLU A 36 7.664 5.985 -3.325 1.00 42.42 C ATOM 529 CG GLU A 36 7.266 7.466 -3.209 1.00 15.30 C ATOM 530 CD GLU A 36 6.023 7.880 -4.013 1.00 24.12 C ATOM 531 OE1 GLU A 36 4.905 7.807 -3.454 1.00 42.45 O ATOM 532 OE2 GLU A 36 6.208 8.391 -5.146 1.00 1.14 O ATOM 0 H GLU A 36 6.130 4.272 -4.218 1.00 33.21 H new ATOM 0 HA GLU A 36 7.832 6.357 -5.407 1.00 2.13 H new ATOM 0 HB2 GLU A 36 6.943 5.380 -2.776 1.00 42.42 H new ATOM 0 HB3 GLU A 36 8.632 5.840 -2.846 1.00 42.42 H new ATOM 0 HG2 GLU A 36 7.091 7.696 -2.158 1.00 15.30 H new ATOM 0 HG3 GLU A 36 8.108 8.077 -3.534 1.00 15.30 H new ATOM 537 N SER A 37 9.880 5.009 -5.884 1.00 1.14 N ATOM 538 CA SER A 37 11.034 4.210 -6.285 1.00 72.41 C ATOM 539 C SER A 37 12.303 4.558 -5.498 1.00 35.40 C ATOM 540 O SER A 37 13.282 3.813 -5.586 1.00 54.25 O ATOM 541 CB SER A 37 11.253 4.361 -7.793 1.00 22.22 C ATOM 542 OG SER A 37 11.448 5.717 -8.133 1.00 20.21 O ATOM 0 H SER A 37 9.853 5.934 -6.313 1.00 1.14 H new ATOM 0 HA SER A 37 10.819 3.168 -6.050 1.00 72.41 H new ATOM 0 HB2 SER A 37 12.119 3.775 -8.101 1.00 22.22 H new ATOM 0 HB3 SER A 37 10.392 3.965 -8.332 1.00 22.22 H new ATOM 0 HG SER A 37 11.588 5.795 -9.100 1.00 20.21 H new ATOM 547 N SER A 38 12.299 5.648 -4.727 1.00 54.33 N ATOM 548 CA SER A 38 13.415 6.060 -3.878 1.00 22.43 C ATOM 549 C SER A 38 13.017 6.121 -2.398 1.00 24.12 C ATOM 550 O SER A 38 13.894 6.270 -1.543 1.00 40.21 O ATOM 551 CB SER A 38 13.953 7.409 -4.362 1.00 63.14 C ATOM 552 OG SER A 38 14.459 7.311 -5.682 1.00 44.25 O ATOM 0 H SER A 38 11.501 6.281 -4.676 1.00 54.33 H new ATOM 0 HA SER A 38 14.203 5.311 -3.958 1.00 22.43 H new ATOM 0 HB2 SER A 38 13.159 8.155 -4.328 1.00 63.14 H new ATOM 0 HB3 SER A 38 14.741 7.752 -3.691 1.00 63.14 H new ATOM 0 HG SER A 38 14.795 8.186 -5.969 1.00 44.25 H new ATOM 557 N LEU A 39 11.725 5.960 -2.094 1.00 71.35 N ATOM 558 CA LEU A 39 11.152 5.855 -0.758 1.00 51.22 C ATOM 559 C LEU A 39 10.389 4.540 -0.715 1.00 62.53 C ATOM 560 O LEU A 39 10.092 3.960 -1.757 1.00 44.44 O ATOM 561 CB LEU A 39 10.182 7.018 -0.471 1.00 60.41 C ATOM 562 CG LEU A 39 10.786 8.423 -0.605 1.00 24.32 C ATOM 563 CD1 LEU A 39 9.693 9.478 -0.443 1.00 0.42 C ATOM 564 CD2 LEU A 39 11.861 8.640 0.456 1.00 20.12 C ATOM 0 H LEU A 39 11.013 5.896 -2.821 1.00 71.35 H new ATOM 0 HA LEU A 39 11.941 5.896 -0.007 1.00 51.22 H new ATOM 0 HB2 LEU A 39 9.334 6.938 -1.151 1.00 60.41 H new ATOM 0 HB3 LEU A 39 9.792 6.903 0.540 1.00 60.41 H new ATOM 0 HG LEU A 39 11.236 8.515 -1.594 1.00 24.32 H new ATOM 0 HD11 LEU A 39 10.130 10.472 -0.539 1.00 0.42 H new ATOM 0 HD12 LEU A 39 8.935 9.338 -1.214 1.00 0.42 H new ATOM 0 HD13 LEU A 39 9.233 9.377 0.540 1.00 0.42 H new ATOM 0 HD21 LEU A 39 12.281 9.640 0.349 1.00 20.12 H new ATOM 0 HD22 LEU A 39 11.420 8.535 1.447 1.00 20.12 H new ATOM 0 HD23 LEU A 39 12.651 7.900 0.330 1.00 20.12 H new ATOM 575 N GLU A 40 10.018 4.067 0.466 1.00 55.34 N ATOM 576 CA GLU A 40 9.433 2.751 0.635 1.00 51.34 C ATOM 577 C GLU A 40 7.915 2.894 0.802 1.00 35.41 C ATOM 578 O GLU A 40 7.358 2.494 1.827 1.00 75.41 O ATOM 579 CB GLU A 40 10.126 2.024 1.795 1.00 52.41 C ATOM 580 CG GLU A 40 11.653 1.906 1.657 1.00 12.42 C ATOM 581 CD GLU A 40 12.389 3.010 2.423 1.00 4.32 C ATOM 582 OE1 GLU A 40 12.377 2.956 3.678 1.00 22.12 O ATOM 583 OE2 GLU A 40 13.029 3.877 1.789 1.00 34.12 O ATOM 0 H GLU A 40 10.116 4.590 1.336 1.00 55.34 H new ATOM 0 HA GLU A 40 9.592 2.130 -0.247 1.00 51.34 H new ATOM 0 HB2 GLU A 40 9.898 2.548 2.723 1.00 52.41 H new ATOM 0 HB3 GLU A 40 9.704 1.023 1.883 1.00 52.41 H new ATOM 0 HG2 GLU A 40 11.976 0.933 2.026 1.00 12.42 H new ATOM 0 HG3 GLU A 40 11.926 1.953 0.603 1.00 12.42 H new ATOM 588 N SER A 41 7.253 3.487 -0.198 1.00 3.34 N ATOM 589 CA SER A 41 5.870 3.927 -0.111 1.00 52.14 C ATOM 590 C SER A 41 5.031 3.419 -1.287 1.00 62.41 C ATOM 591 O SER A 41 5.521 3.205 -2.399 1.00 1.20 O ATOM 592 CB SER A 41 5.863 5.459 -0.009 1.00 72.33 C ATOM 593 OG SER A 41 6.030 5.852 1.341 1.00 21.32 O ATOM 0 H SER A 41 7.679 3.675 -1.106 1.00 3.34 H new ATOM 0 HA SER A 41 5.404 3.503 0.778 1.00 52.14 H new ATOM 0 HB2 SER A 41 6.663 5.877 -0.620 1.00 72.33 H new ATOM 0 HB3 SER A 41 4.925 5.854 -0.399 1.00 72.33 H new ATOM 0 HG SER A 41 5.216 5.644 1.845 1.00 21.32 H new ATOM 598 N LEU A 42 3.741 3.240 -1.003 1.00 72.22 N ATOM 599 CA LEU A 42 2.720 2.650 -1.853 1.00 52.24 C ATOM 600 C LEU A 42 1.493 3.539 -1.704 1.00 20.21 C ATOM 601 O LEU A 42 0.971 3.653 -0.587 1.00 22.22 O ATOM 602 CB LEU A 42 2.408 1.238 -1.354 1.00 73.25 C ATOM 603 CG LEU A 42 1.536 0.440 -2.341 1.00 12.44 C ATOM 604 CD1 LEU A 42 1.692 -1.033 -2.004 1.00 1.44 C ATOM 605 CD2 LEU A 42 0.037 0.774 -2.334 1.00 42.42 C ATOM 0 H LEU A 42 3.359 3.528 -0.102 1.00 72.22 H new ATOM 0 HA LEU A 42 3.037 2.581 -2.894 1.00 52.24 H new ATOM 0 HB2 LEU A 42 3.342 0.702 -1.185 1.00 73.25 H new ATOM 0 HB3 LEU A 42 1.898 1.301 -0.393 1.00 73.25 H new ATOM 0 HG LEU A 42 1.889 0.709 -3.337 1.00 12.44 H new ATOM 0 HD11 LEU A 42 1.086 -1.629 -2.686 1.00 1.44 H new ATOM 0 HD12 LEU A 42 2.739 -1.320 -2.104 1.00 1.44 H new ATOM 0 HD13 LEU A 42 1.364 -1.209 -0.980 1.00 1.44 H new ATOM 0 HD21 LEU A 42 -0.478 0.153 -3.067 1.00 42.42 H new ATOM 0 HD22 LEU A 42 -0.374 0.582 -1.343 1.00 42.42 H new ATOM 0 HD23 LEU A 42 -0.103 1.825 -2.587 1.00 42.42 H new ATOM 616 N VAL A 43 1.020 4.151 -2.787 1.00 24.33 N ATOM 617 CA VAL A 43 -0.221 4.919 -2.794 1.00 60.22 C ATOM 618 C VAL A 43 -1.055 4.456 -4.007 1.00 63.54 C ATOM 619 O VAL A 43 -0.524 3.879 -4.967 1.00 42.32 O ATOM 620 CB VAL A 43 0.128 6.433 -2.734 1.00 33.13 C ATOM 621 CG1 VAL A 43 -1.111 7.340 -2.733 1.00 0.21 C ATOM 622 CG2 VAL A 43 0.947 6.776 -1.481 1.00 73.12 C ATOM 0 H VAL A 43 1.491 4.127 -3.691 1.00 24.33 H new ATOM 0 HA VAL A 43 -0.849 4.746 -1.920 1.00 60.22 H new ATOM 0 HB VAL A 43 0.707 6.619 -3.639 1.00 33.13 H new ATOM 0 HG11 VAL A 43 -0.798 8.383 -2.690 1.00 0.21 H new ATOM 0 HG12 VAL A 43 -1.686 7.171 -3.643 1.00 0.21 H new ATOM 0 HG13 VAL A 43 -1.729 7.110 -1.865 1.00 0.21 H new ATOM 0 HG21 VAL A 43 1.172 7.843 -1.474 1.00 73.12 H new ATOM 0 HG22 VAL A 43 0.373 6.520 -0.590 1.00 73.12 H new ATOM 0 HG23 VAL A 43 1.878 6.209 -1.488 1.00 73.12 H new ATOM 632 N GLY A 44 -2.373 4.674 -4.009 1.00 44.41 N ATOM 633 CA GLY A 44 -3.199 4.351 -5.168 1.00 73.34 C ATOM 634 C GLY A 44 -4.624 3.921 -4.876 1.00 61.14 C ATOM 635 O GLY A 44 -5.291 3.553 -5.840 1.00 12.43 O ATOM 0 H GLY A 44 -2.886 5.072 -3.222 1.00 44.41 H new ATOM 0 HA2 GLY A 44 -3.231 5.224 -5.820 1.00 73.34 H new ATOM 0 HA3 GLY A 44 -2.708 3.554 -5.727 1.00 73.34 H new ATOM 639 N GLY A 45 -5.108 3.947 -3.631 1.00 24.54 N ATOM 640 CA GLY A 45 -6.431 3.426 -3.322 1.00 4.02 C ATOM 641 C GLY A 45 -6.486 1.897 -3.347 1.00 0.22 C ATOM 642 O GLY A 45 -5.515 1.220 -3.704 1.00 61.52 O ATOM 0 H GLY A 45 -4.602 4.322 -2.829 1.00 24.54 H new ATOM 0 HA2 GLY A 45 -6.735 3.780 -2.337 1.00 4.02 H new ATOM 0 HA3 GLY A 45 -7.150 3.823 -4.039 1.00 4.02 H new ATOM 646 N VAL A 46 -7.615 1.326 -2.945 1.00 32.11 N ATOM 647 CA VAL A 46 -7.899 -0.102 -3.020 1.00 34.52 C ATOM 648 C VAL A 46 -9.408 -0.281 -3.036 1.00 0.01 C ATOM 649 O VAL A 46 -10.112 0.329 -2.241 1.00 55.43 O ATOM 650 CB VAL A 46 -7.192 -0.879 -1.886 1.00 1.03 C ATOM 651 CG1 VAL A 46 -7.310 -0.215 -0.515 1.00 41.14 C ATOM 652 CG2 VAL A 46 -7.656 -2.330 -1.765 1.00 72.40 C ATOM 0 H VAL A 46 -8.384 1.863 -2.544 1.00 32.11 H new ATOM 0 HA VAL A 46 -7.495 -0.528 -3.938 1.00 34.52 H new ATOM 0 HB VAL A 46 -6.145 -0.864 -2.189 1.00 1.03 H new ATOM 0 HG11 VAL A 46 -6.789 -0.819 0.228 1.00 41.14 H new ATOM 0 HG12 VAL A 46 -6.864 0.779 -0.552 1.00 41.14 H new ATOM 0 HG13 VAL A 46 -8.362 -0.130 -0.241 1.00 41.14 H new ATOM 0 HG21 VAL A 46 -7.120 -2.817 -0.950 1.00 72.40 H new ATOM 0 HG22 VAL A 46 -8.726 -2.354 -1.560 1.00 72.40 H new ATOM 0 HG23 VAL A 46 -7.453 -2.856 -2.698 1.00 72.40 H new ATOM 662 N ILE A 47 -9.876 -1.107 -3.977 1.00 71.34 N ATOM 663 CA ILE A 47 -11.275 -1.350 -4.261 1.00 51.20 C ATOM 664 C ILE A 47 -11.611 -2.704 -3.642 1.00 22.21 C ATOM 665 O ILE A 47 -11.037 -3.718 -4.048 1.00 52.30 O ATOM 666 CB ILE A 47 -11.497 -1.318 -5.797 1.00 20.31 C ATOM 667 CG1 ILE A 47 -11.175 0.067 -6.416 1.00 2.31 C ATOM 668 CG2 ILE A 47 -12.945 -1.695 -6.135 1.00 51.24 C ATOM 669 CD1 ILE A 47 -9.750 0.182 -6.976 1.00 31.44 C ATOM 0 H ILE A 47 -9.255 -1.643 -4.583 1.00 71.34 H new ATOM 0 HA ILE A 47 -11.932 -0.589 -3.839 1.00 51.20 H new ATOM 0 HB ILE A 47 -10.808 -2.045 -6.227 1.00 20.31 H new ATOM 0 HG12 ILE A 47 -11.887 0.271 -7.216 1.00 2.31 H new ATOM 0 HG13 ILE A 47 -11.320 0.836 -5.657 1.00 2.31 H new ATOM 0 HG21 ILE A 47 -13.085 -1.668 -7.216 1.00 51.24 H new ATOM 0 HG22 ILE A 47 -13.155 -2.699 -5.767 1.00 51.24 H new ATOM 0 HG23 ILE A 47 -13.625 -0.986 -5.663 1.00 51.24 H new ATOM 0 HD11 ILE A 47 -9.602 1.179 -7.391 1.00 31.44 H new ATOM 0 HD12 ILE A 47 -9.030 0.011 -6.176 1.00 31.44 H new ATOM 0 HD13 ILE A 47 -9.606 -0.562 -7.759 1.00 31.44 H new ATOM 680 N PHE A 48 -12.505 -2.745 -2.657 1.00 24.25 N ATOM 681 CA PHE A 48 -13.100 -3.992 -2.188 1.00 15.42 C ATOM 682 C PHE A 48 -14.205 -4.452 -3.128 1.00 1.21 C ATOM 683 O PHE A 48 -14.766 -3.650 -3.877 1.00 61.44 O ATOM 684 CB PHE A 48 -13.660 -3.811 -0.778 1.00 73.13 C ATOM 685 CG PHE A 48 -12.607 -4.014 0.286 1.00 43.44 C ATOM 686 CD1 PHE A 48 -11.511 -3.134 0.388 1.00 73.53 C ATOM 687 CD2 PHE A 48 -12.682 -5.136 1.131 1.00 52.13 C ATOM 688 CE1 PHE A 48 -10.524 -3.355 1.355 1.00 41.32 C ATOM 689 CE2 PHE A 48 -11.687 -5.357 2.092 1.00 3.01 C ATOM 690 CZ PHE A 48 -10.620 -4.457 2.215 1.00 14.25 C ATOM 0 H PHE A 48 -12.836 -1.916 -2.163 1.00 24.25 H new ATOM 0 HA PHE A 48 -12.321 -4.755 -2.170 1.00 15.42 H new ATOM 0 HB2 PHE A 48 -14.082 -2.811 -0.682 1.00 73.13 H new ATOM 0 HB3 PHE A 48 -14.475 -4.517 -0.619 1.00 73.13 H new ATOM 0 HD1 PHE A 48 -11.433 -2.289 -0.280 1.00 73.53 H new ATOM 0 HD2 PHE A 48 -13.507 -5.827 1.039 1.00 52.13 H new ATOM 0 HE1 PHE A 48 -9.688 -2.676 1.438 1.00 41.32 H new ATOM 0 HE2 PHE A 48 -11.742 -6.221 2.738 1.00 3.01 H new ATOM 0 HZ PHE A 48 -9.869 -4.613 2.975 1.00 14.25 H new ATOM 699 N GLU A 49 -14.555 -5.732 -3.007 1.00 75.14 N ATOM 700 CA GLU A 49 -15.743 -6.331 -3.609 1.00 61.21 C ATOM 701 C GLU A 49 -16.990 -5.540 -3.205 1.00 14.12 C ATOM 702 O GLU A 49 -17.718 -5.018 -4.046 1.00 51.44 O ATOM 703 CB GLU A 49 -15.847 -7.789 -3.145 1.00 44.31 C ATOM 704 CG GLU A 49 -15.217 -8.802 -4.110 1.00 31.55 C ATOM 705 CD GLU A 49 -16.216 -9.323 -5.147 1.00 72.52 C ATOM 706 OE1 GLU A 49 -17.299 -9.829 -4.772 1.00 35.33 O ATOM 707 OE2 GLU A 49 -15.895 -9.289 -6.357 1.00 23.44 O ATOM 0 H GLU A 49 -14.002 -6.400 -2.471 1.00 75.14 H new ATOM 0 HA GLU A 49 -15.667 -6.304 -4.696 1.00 61.21 H new ATOM 0 HB2 GLU A 49 -15.366 -7.884 -2.171 1.00 44.31 H new ATOM 0 HB3 GLU A 49 -16.899 -8.041 -3.007 1.00 44.31 H new ATOM 0 HG2 GLU A 49 -14.376 -8.336 -4.623 1.00 31.55 H new ATOM 0 HG3 GLU A 49 -14.818 -9.642 -3.541 1.00 31.55 H new ATOM 712 N ASP A 50 -17.215 -5.419 -1.896 1.00 40.42 N ATOM 713 CA ASP A 50 -18.511 -5.108 -1.288 1.00 1.44 C ATOM 714 C ASP A 50 -18.670 -3.591 -1.123 1.00 75.51 C ATOM 715 O ASP A 50 -19.203 -3.091 -0.136 1.00 2.04 O ATOM 716 CB ASP A 50 -18.652 -5.886 0.030 1.00 2.34 C ATOM 717 CG ASP A 50 -20.096 -6.330 0.281 1.00 72.40 C ATOM 718 OD1 ASP A 50 -21.026 -5.492 0.279 1.00 2.34 O ATOM 719 OD2 ASP A 50 -20.283 -7.553 0.475 1.00 31.31 O ATOM 0 H ASP A 50 -16.474 -5.539 -1.205 1.00 40.42 H new ATOM 0 HA ASP A 50 -19.326 -5.427 -1.938 1.00 1.44 H new ATOM 0 HB2 ASP A 50 -18.002 -6.761 0.006 1.00 2.34 H new ATOM 0 HB3 ASP A 50 -18.315 -5.262 0.858 1.00 2.34 H new ATOM 723 N GLY A 51 -18.113 -2.852 -2.079 1.00 51.10 N ATOM 724 CA GLY A 51 -18.110 -1.407 -2.181 1.00 1.41 C ATOM 725 C GLY A 51 -17.512 -0.721 -0.958 1.00 63.51 C ATOM 726 O GLY A 51 -18.242 -0.177 -0.124 1.00 60.12 O ATOM 0 H GLY A 51 -17.617 -3.286 -2.857 1.00 51.10 H new ATOM 0 HA2 GLY A 51 -17.547 -1.113 -3.067 1.00 1.41 H new ATOM 0 HA3 GLY A 51 -19.132 -1.057 -2.323 1.00 1.41 H new ATOM 730 N ARG A 52 -16.181 -0.774 -0.829 1.00 4.04 N ATOM 731 CA ARG A 52 -15.441 -0.206 0.299 1.00 72.32 C ATOM 732 C ARG A 52 -14.099 0.290 -0.258 1.00 62.23 C ATOM 733 O ARG A 52 -13.160 -0.494 -0.399 1.00 0.43 O ATOM 734 CB ARG A 52 -15.297 -1.207 1.476 1.00 22.54 C ATOM 735 CG ARG A 52 -16.538 -2.077 1.736 1.00 24.15 C ATOM 736 CD ARG A 52 -16.328 -3.193 2.763 1.00 25.45 C ATOM 737 NE ARG A 52 -16.508 -2.737 4.151 1.00 72.44 N ATOM 738 CZ ARG A 52 -16.618 -3.543 5.213 1.00 22.15 C ATOM 739 NH1 ARG A 52 -16.500 -4.859 5.081 1.00 32.42 N ATOM 740 NH2 ARG A 52 -16.844 -3.042 6.420 1.00 63.42 N ATOM 0 H ARG A 52 -15.579 -1.222 -1.520 1.00 4.04 H new ATOM 0 HA ARG A 52 -15.984 0.630 0.740 1.00 72.32 H new ATOM 0 HB2 ARG A 52 -14.447 -1.860 1.277 1.00 22.54 H new ATOM 0 HB3 ARG A 52 -15.065 -0.649 2.383 1.00 22.54 H new ATOM 0 HG2 ARG A 52 -17.351 -1.436 2.077 1.00 24.15 H new ATOM 0 HG3 ARG A 52 -16.857 -2.523 0.794 1.00 24.15 H new ATOM 0 HD2 ARG A 52 -17.027 -4.004 2.559 1.00 25.45 H new ATOM 0 HD3 ARG A 52 -15.324 -3.602 2.648 1.00 25.45 H new ATOM 0 HE ARG A 52 -16.552 -1.731 4.315 1.00 72.44 H new ATOM 0 HH11 ARG A 52 -16.324 -5.266 4.162 1.00 32.42 H new ATOM 0 HH12 ARG A 52 -16.586 -5.463 5.898 1.00 32.42 H new ATOM 0 HH21 ARG A 52 -16.936 -2.034 6.545 1.00 63.42 H new ATOM 0 HH22 ARG A 52 -16.926 -3.665 7.224 1.00 63.42 H new ATOM 751 N HIS A 53 -14.037 1.538 -0.712 1.00 55.14 N ATOM 752 CA HIS A 53 -12.879 2.134 -1.380 1.00 35.21 C ATOM 753 C HIS A 53 -12.113 3.004 -0.387 1.00 34.14 C ATOM 754 O HIS A 53 -12.713 3.873 0.248 1.00 55.04 O ATOM 755 CB HIS A 53 -13.395 2.964 -2.559 1.00 35.35 C ATOM 756 CG HIS A 53 -12.399 3.519 -3.557 1.00 74.12 C ATOM 757 ND1 HIS A 53 -12.707 4.488 -4.484 1.00 60.33 N ATOM 758 CD2 HIS A 53 -11.102 3.138 -3.790 1.00 32.11 C ATOM 759 CE1 HIS A 53 -11.631 4.687 -5.259 1.00 42.20 C ATOM 760 NE2 HIS A 53 -10.612 3.904 -4.857 1.00 11.33 N ATOM 0 H HIS A 53 -14.818 2.187 -0.623 1.00 55.14 H new ATOM 0 HA HIS A 53 -12.197 1.367 -1.747 1.00 35.21 H new ATOM 0 HB2 HIS A 53 -14.105 2.347 -3.110 1.00 35.35 H new ATOM 0 HB3 HIS A 53 -13.955 3.805 -2.150 1.00 35.35 H new ATOM 0 HD2 HIS A 53 -10.555 2.381 -3.247 1.00 32.11 H new ATOM 0 HE1 HIS A 53 -11.588 5.378 -6.088 1.00 42.20 H new ATOM 0 HE2 HIS A 53 -9.671 3.874 -5.250 1.00 11.33 H new ATOM 767 N TYR A 54 -10.797 2.796 -0.261 1.00 23.52 N ATOM 768 CA TYR A 54 -9.974 3.491 0.727 1.00 3.35 C ATOM 769 C TYR A 54 -8.651 3.959 0.128 1.00 14.22 C ATOM 770 O TYR A 54 -7.930 3.163 -0.473 1.00 41.32 O ATOM 771 CB TYR A 54 -9.712 2.560 1.919 1.00 32.11 C ATOM 772 CG TYR A 54 -10.976 2.146 2.643 1.00 54.01 C ATOM 773 CD1 TYR A 54 -11.693 3.121 3.351 1.00 12.05 C ATOM 774 CD2 TYR A 54 -11.480 0.836 2.552 1.00 42.04 C ATOM 775 CE1 TYR A 54 -12.932 2.818 3.936 1.00 24.24 C ATOM 776 CE2 TYR A 54 -12.706 0.516 3.162 1.00 30.55 C ATOM 777 CZ TYR A 54 -13.464 1.518 3.817 1.00 24.54 C ATOM 778 OH TYR A 54 -14.698 1.243 4.321 1.00 31.43 O ATOM 0 H TYR A 54 -10.276 2.140 -0.843 1.00 23.52 H new ATOM 0 HA TYR A 54 -10.516 4.376 1.060 1.00 3.35 H new ATOM 0 HB2 TYR A 54 -9.194 1.668 1.568 1.00 32.11 H new ATOM 0 HB3 TYR A 54 -9.046 3.060 2.622 1.00 32.11 H new ATOM 0 HD1 TYR A 54 -11.287 4.117 3.447 1.00 12.05 H new ATOM 0 HD2 TYR A 54 -10.927 0.079 2.016 1.00 42.04 H new ATOM 0 HE1 TYR A 54 -13.476 3.579 4.476 1.00 24.24 H new ATOM 0 HE2 TYR A 54 -13.072 -0.500 3.131 1.00 30.55 H new ATOM 0 HH TYR A 54 -15.295 2.002 4.156 1.00 31.43 H new ATOM 787 N THR A 55 -8.293 5.227 0.328 1.00 55.42 N ATOM 788 CA THR A 55 -7.050 5.847 -0.136 1.00 61.53 C ATOM 789 C THR A 55 -5.888 5.458 0.778 1.00 52.31 C ATOM 790 O THR A 55 -5.415 6.240 1.604 1.00 24.10 O ATOM 791 CB THR A 55 -7.218 7.369 -0.313 1.00 2.34 C ATOM 792 OG1 THR A 55 -7.983 7.986 0.712 1.00 11.31 O ATOM 793 CG2 THR A 55 -7.944 7.645 -1.625 1.00 52.25 C ATOM 0 H THR A 55 -8.887 5.879 0.840 1.00 55.42 H new ATOM 0 HA THR A 55 -6.805 5.464 -1.127 1.00 61.53 H new ATOM 0 HB THR A 55 -6.210 7.783 -0.286 1.00 2.34 H new ATOM 0 HG1 THR A 55 -8.048 8.948 0.538 1.00 11.31 H new ATOM 0 HG21 THR A 55 -8.065 8.720 -1.755 1.00 52.25 H new ATOM 0 HG22 THR A 55 -7.362 7.243 -2.454 1.00 52.25 H new ATOM 0 HG23 THR A 55 -8.924 7.169 -1.605 1.00 52.25 H new ATOM 801 N PHE A 56 -5.434 4.219 0.626 1.00 72.32 N ATOM 802 CA PHE A 56 -4.251 3.692 1.280 1.00 63.45 C ATOM 803 C PHE A 56 -3.004 4.458 0.863 1.00 71.24 C ATOM 804 O PHE A 56 -2.690 4.575 -0.325 1.00 14.44 O ATOM 805 CB PHE A 56 -4.164 2.183 1.012 1.00 71.43 C ATOM 806 CG PHE A 56 -4.687 1.351 2.168 1.00 31.12 C ATOM 807 CD1 PHE A 56 -5.956 1.593 2.729 1.00 41.12 C ATOM 808 CD2 PHE A 56 -3.856 0.375 2.740 1.00 53.44 C ATOM 809 CE1 PHE A 56 -6.357 0.893 3.880 1.00 52.21 C ATOM 810 CE2 PHE A 56 -4.268 -0.349 3.871 1.00 61.25 C ATOM 811 CZ PHE A 56 -5.512 -0.071 4.458 1.00 50.45 C ATOM 0 H PHE A 56 -5.896 3.536 0.025 1.00 72.32 H new ATOM 0 HA PHE A 56 -4.324 3.832 2.359 1.00 63.45 H new ATOM 0 HB2 PHE A 56 -4.732 1.945 0.112 1.00 71.43 H new ATOM 0 HB3 PHE A 56 -3.127 1.912 0.815 1.00 71.43 H new ATOM 0 HD1 PHE A 56 -6.619 2.315 2.276 1.00 41.12 H new ATOM 0 HD2 PHE A 56 -2.887 0.178 2.305 1.00 53.44 H new ATOM 0 HE1 PHE A 56 -7.320 1.097 4.323 1.00 52.21 H new ATOM 0 HE2 PHE A 56 -3.631 -1.116 4.287 1.00 61.25 H new ATOM 0 HZ PHE A 56 -5.819 -0.596 5.351 1.00 50.45 H new ATOM 820 N VAL A 57 -2.309 4.953 1.886 1.00 71.15 N ATOM 821 CA VAL A 57 -0.976 5.505 1.842 1.00 22.51 C ATOM 822 C VAL A 57 -0.211 4.848 2.985 1.00 64.42 C ATOM 823 O VAL A 57 -0.692 4.772 4.117 1.00 53.04 O ATOM 824 CB VAL A 57 -1.010 7.046 1.905 1.00 54.21 C ATOM 825 CG1 VAL A 57 -1.893 7.612 3.024 1.00 31.40 C ATOM 826 CG2 VAL A 57 0.392 7.654 2.065 1.00 14.11 C ATOM 0 H VAL A 57 -2.699 4.976 2.828 1.00 71.15 H new ATOM 0 HA VAL A 57 -0.468 5.293 0.901 1.00 22.51 H new ATOM 0 HB VAL A 57 -1.444 7.329 0.946 1.00 54.21 H new ATOM 0 HG11 VAL A 57 -1.860 8.701 2.997 1.00 31.40 H new ATOM 0 HG12 VAL A 57 -2.920 7.276 2.882 1.00 31.40 H new ATOM 0 HG13 VAL A 57 -1.527 7.262 3.989 1.00 31.40 H new ATOM 0 HG21 VAL A 57 0.315 8.741 2.104 1.00 14.11 H new ATOM 0 HG22 VAL A 57 0.844 7.289 2.987 1.00 14.11 H new ATOM 0 HG23 VAL A 57 1.013 7.365 1.217 1.00 14.11 H new ATOM 836 N TYR A 58 0.961 4.322 2.648 1.00 70.42 N ATOM 837 CA TYR A 58 1.945 3.813 3.592 1.00 44.04 C ATOM 838 C TYR A 58 3.212 4.660 3.485 1.00 14.00 C ATOM 839 O TYR A 58 3.749 4.816 2.383 1.00 74.15 O ATOM 840 CB TYR A 58 2.229 2.335 3.306 1.00 72.52 C ATOM 841 CG TYR A 58 3.201 1.689 4.275 1.00 4.11 C ATOM 842 CD1 TYR A 58 2.855 1.564 5.634 1.00 74.14 C ATOM 843 CD2 TYR A 58 4.446 1.207 3.829 1.00 24.20 C ATOM 844 CE1 TYR A 58 3.718 0.936 6.542 1.00 42.21 C ATOM 845 CE2 TYR A 58 5.301 0.544 4.727 1.00 45.04 C ATOM 846 CZ TYR A 58 4.947 0.418 6.088 1.00 73.54 C ATOM 847 OH TYR A 58 5.790 -0.197 6.956 1.00 21.42 O ATOM 0 H TYR A 58 1.261 4.236 1.677 1.00 70.42 H new ATOM 0 HA TYR A 58 1.564 3.881 4.611 1.00 44.04 H new ATOM 0 HB2 TYR A 58 1.289 1.785 3.331 1.00 72.52 H new ATOM 0 HB3 TYR A 58 2.626 2.242 2.295 1.00 72.52 H new ATOM 0 HD1 TYR A 58 1.911 1.958 5.982 1.00 74.14 H new ATOM 0 HD2 TYR A 58 4.744 1.346 2.800 1.00 24.20 H new ATOM 0 HE1 TYR A 58 3.443 0.850 7.583 1.00 42.21 H new ATOM 0 HE2 TYR A 58 6.233 0.129 4.374 1.00 45.04 H new ATOM 0 HH TYR A 58 6.591 -0.496 6.478 1.00 21.42 H new ATOM 856 N GLU A 59 3.695 5.212 4.599 1.00 73.55 N ATOM 857 CA GLU A 59 4.946 5.964 4.663 1.00 11.21 C ATOM 858 C GLU A 59 5.674 5.646 5.969 1.00 24.34 C ATOM 859 O GLU A 59 5.110 5.808 7.052 1.00 74.23 O ATOM 860 CB GLU A 59 4.723 7.479 4.481 1.00 22.20 C ATOM 861 CG GLU A 59 3.747 8.124 5.485 1.00 30.34 C ATOM 862 CD GLU A 59 3.958 9.628 5.666 1.00 14.24 C ATOM 863 OE1 GLU A 59 5.116 10.090 5.749 1.00 2.40 O ATOM 864 OE2 GLU A 59 2.952 10.363 5.794 1.00 11.01 O ATOM 0 H GLU A 59 3.218 5.147 5.498 1.00 73.55 H new ATOM 0 HA GLU A 59 5.577 5.652 3.831 1.00 11.21 H new ATOM 0 HB2 GLU A 59 5.686 7.984 4.559 1.00 22.20 H new ATOM 0 HB3 GLU A 59 4.351 7.657 3.472 1.00 22.20 H new ATOM 0 HG2 GLU A 59 2.725 7.947 5.150 1.00 30.34 H new ATOM 0 HG3 GLU A 59 3.855 7.632 6.451 1.00 30.34 H new ATOM 869 N ASN A 60 6.927 5.189 5.869 1.00 54.02 N ATOM 870 CA ASN A 60 7.816 4.716 6.933 1.00 62.25 C ATOM 871 C ASN A 60 7.257 3.521 7.702 1.00 73.45 C ATOM 872 O ASN A 60 7.847 2.440 7.677 1.00 41.11 O ATOM 873 CB ASN A 60 8.185 5.844 7.911 1.00 43.24 C ATOM 874 CG ASN A 60 9.308 5.437 8.850 1.00 3.43 C ATOM 875 OD1 ASN A 60 9.212 5.591 10.062 1.00 45.44 O ATOM 876 ND2 ASN A 60 10.419 4.939 8.343 1.00 50.42 N ATOM 0 H ASN A 60 7.385 5.137 4.959 1.00 54.02 H new ATOM 0 HA ASN A 60 8.719 4.379 6.424 1.00 62.25 H new ATOM 0 HB2 ASN A 60 8.485 6.728 7.348 1.00 43.24 H new ATOM 0 HB3 ASN A 60 7.307 6.120 8.494 1.00 43.24 H new ATOM 0 HD21 ASN A 60 11.191 4.685 8.959 1.00 50.42 H new ATOM 0 HD22 ASN A 60 10.506 4.808 7.335 1.00 50.42 H new ATOM 882 N GLU A 61 6.148 3.743 8.399 1.00 5.22 N ATOM 883 CA GLU A 61 5.438 2.839 9.280 1.00 25.54 C ATOM 884 C GLU A 61 3.958 3.231 9.451 1.00 24.21 C ATOM 885 O GLU A 61 3.166 2.430 9.953 1.00 33.22 O ATOM 886 CB GLU A 61 6.129 2.804 10.646 1.00 54.44 C ATOM 887 CG GLU A 61 6.187 4.169 11.327 1.00 41.05 C ATOM 888 CD GLU A 61 6.681 4.074 12.767 1.00 62.41 C ATOM 889 OE1 GLU A 61 6.195 3.197 13.519 1.00 33.54 O ATOM 890 OE2 GLU A 61 7.476 4.926 13.219 1.00 34.14 O ATOM 0 H GLU A 61 5.684 4.650 8.353 1.00 5.22 H new ATOM 0 HA GLU A 61 5.460 1.849 8.824 1.00 25.54 H new ATOM 0 HB2 GLU A 61 5.602 2.104 11.294 1.00 54.44 H new ATOM 0 HB3 GLU A 61 7.143 2.423 10.523 1.00 54.44 H new ATOM 0 HG2 GLU A 61 6.846 4.828 10.761 1.00 41.05 H new ATOM 0 HG3 GLU A 61 5.196 4.622 11.314 1.00 41.05 H new ATOM 895 N ASP A 62 3.573 4.454 9.078 1.00 52.45 N ATOM 896 CA ASP A 62 2.205 4.950 9.177 1.00 65.44 C ATOM 897 C ASP A 62 1.414 4.281 8.071 1.00 65.34 C ATOM 898 O ASP A 62 1.850 4.273 6.916 1.00 11.11 O ATOM 899 CB ASP A 62 2.124 6.469 8.964 1.00 33.13 C ATOM 900 CG ASP A 62 2.369 7.256 10.241 1.00 14.22 C ATOM 901 OD1 ASP A 62 3.525 7.260 10.717 1.00 72.33 O ATOM 902 OD2 ASP A 62 1.409 7.881 10.748 1.00 5.41 O ATOM 0 H ASP A 62 4.221 5.140 8.690 1.00 52.45 H new ATOM 0 HA ASP A 62 1.819 4.730 10.172 1.00 65.44 H new ATOM 0 HB2 ASP A 62 2.857 6.766 8.213 1.00 33.13 H new ATOM 0 HB3 ASP A 62 1.141 6.724 8.568 1.00 33.13 H new ATOM 906 N LEU A 63 0.236 3.754 8.404 1.00 30.53 N ATOM 907 CA LEU A 63 -0.726 3.277 7.424 1.00 45.44 C ATOM 908 C LEU A 63 -2.064 3.911 7.779 1.00 72.32 C ATOM 909 O LEU A 63 -2.745 3.478 8.715 1.00 4.21 O ATOM 910 CB LEU A 63 -0.771 1.738 7.352 1.00 71.15 C ATOM 911 CG LEU A 63 -0.945 1.232 5.907 1.00 71.53 C ATOM 912 CD1 LEU A 63 -1.097 -0.293 5.904 1.00 32.42 C ATOM 913 CD2 LEU A 63 -2.108 1.860 5.135 1.00 30.43 C ATOM 0 H LEU A 63 -0.075 3.648 9.370 1.00 30.53 H new ATOM 0 HA LEU A 63 -0.438 3.575 6.416 1.00 45.44 H new ATOM 0 HB2 LEU A 63 0.148 1.329 7.771 1.00 71.15 H new ATOM 0 HB3 LEU A 63 -1.593 1.370 7.966 1.00 71.15 H new ATOM 0 HG LEU A 63 -0.041 1.543 5.384 1.00 71.53 H new ATOM 0 HD11 LEU A 63 -1.220 -0.644 4.880 1.00 32.42 H new ATOM 0 HD12 LEU A 63 -0.208 -0.748 6.340 1.00 32.42 H new ATOM 0 HD13 LEU A 63 -1.972 -0.573 6.491 1.00 32.42 H new ATOM 0 HD21 LEU A 63 -2.147 1.439 4.130 1.00 30.43 H new ATOM 0 HD22 LEU A 63 -3.044 1.650 5.653 1.00 30.43 H new ATOM 0 HD23 LEU A 63 -1.962 2.938 5.071 1.00 30.43 H new ATOM 924 N VAL A 64 -2.405 4.988 7.083 1.00 4.12 N ATOM 925 CA VAL A 64 -3.551 5.839 7.364 1.00 72.15 C ATOM 926 C VAL A 64 -4.388 5.890 6.090 1.00 22.40 C ATOM 927 O VAL A 64 -3.845 5.896 4.980 1.00 65.53 O ATOM 928 CB VAL A 64 -3.058 7.205 7.901 1.00 22.30 C ATOM 929 CG1 VAL A 64 -1.981 7.866 7.030 1.00 65.14 C ATOM 930 CG2 VAL A 64 -4.192 8.213 8.134 1.00 62.22 C ATOM 0 H VAL A 64 -1.868 5.304 6.275 1.00 4.12 H new ATOM 0 HA VAL A 64 -4.197 5.456 8.154 1.00 72.15 H new ATOM 0 HB VAL A 64 -2.611 6.947 8.861 1.00 22.30 H new ATOM 0 HG11 VAL A 64 -1.688 8.818 7.473 1.00 65.14 H new ATOM 0 HG12 VAL A 64 -1.111 7.212 6.968 1.00 65.14 H new ATOM 0 HG13 VAL A 64 -2.377 8.038 6.029 1.00 65.14 H new ATOM 0 HG21 VAL A 64 -3.776 9.148 8.510 1.00 62.22 H new ATOM 0 HG22 VAL A 64 -4.712 8.399 7.194 1.00 62.22 H new ATOM 0 HG23 VAL A 64 -4.894 7.809 8.863 1.00 62.22 H new ATOM 940 N TYR A 65 -5.710 5.924 6.232 1.00 41.34 N ATOM 941 CA TYR A 65 -6.638 5.931 5.112 1.00 1.31 C ATOM 942 C TYR A 65 -7.968 6.530 5.552 1.00 61.54 C ATOM 943 O TYR A 65 -8.245 6.650 6.744 1.00 22.41 O ATOM 944 CB TYR A 65 -6.837 4.499 4.609 1.00 25.40 C ATOM 945 CG TYR A 65 -7.450 3.561 5.632 1.00 51.43 C ATOM 946 CD1 TYR A 65 -8.849 3.513 5.793 1.00 25.45 C ATOM 947 CD2 TYR A 65 -6.620 2.743 6.422 1.00 71.14 C ATOM 948 CE1 TYR A 65 -9.417 2.599 6.701 1.00 73.34 C ATOM 949 CE2 TYR A 65 -7.180 1.835 7.335 1.00 24.54 C ATOM 950 CZ TYR A 65 -8.584 1.749 7.467 1.00 2.15 C ATOM 951 OH TYR A 65 -9.147 0.868 8.339 1.00 12.32 O ATOM 0 H TYR A 65 -6.170 5.948 7.142 1.00 41.34 H new ATOM 0 HA TYR A 65 -6.233 6.538 4.302 1.00 1.31 H new ATOM 0 HB2 TYR A 65 -7.474 4.521 3.725 1.00 25.40 H new ATOM 0 HB3 TYR A 65 -5.873 4.098 4.297 1.00 25.40 H new ATOM 0 HD1 TYR A 65 -9.483 4.175 5.222 1.00 25.45 H new ATOM 0 HD2 TYR A 65 -5.547 2.814 6.325 1.00 71.14 H new ATOM 0 HE1 TYR A 65 -10.490 2.546 6.813 1.00 73.34 H new ATOM 0 HE2 TYR A 65 -6.540 1.205 7.934 1.00 24.54 H new ATOM 0 HH TYR A 65 -8.442 0.356 8.788 1.00 12.32 H new ATOM 960 N GLU A 66 -8.842 6.822 4.596 1.00 45.01 N ATOM 961 CA GLU A 66 -10.204 7.290 4.805 1.00 10.42 C ATOM 962 C GLU A 66 -11.057 6.759 3.650 1.00 25.55 C ATOM 963 O GLU A 66 -10.486 6.262 2.678 1.00 3.32 O ATOM 964 CB GLU A 66 -10.162 8.819 4.880 1.00 13.25 C ATOM 965 CG GLU A 66 -11.240 9.357 5.821 1.00 51.21 C ATOM 966 CD GLU A 66 -11.296 10.887 5.869 1.00 64.20 C ATOM 967 OE1 GLU A 66 -10.279 11.549 6.180 1.00 2.32 O ATOM 968 OE2 GLU A 66 -12.405 11.427 5.646 1.00 33.43 O ATOM 0 H GLU A 66 -8.607 6.734 3.607 1.00 45.01 H new ATOM 0 HA GLU A 66 -10.648 6.929 5.733 1.00 10.42 H new ATOM 0 HB2 GLU A 66 -9.180 9.142 5.226 1.00 13.25 H new ATOM 0 HB3 GLU A 66 -10.303 9.238 3.884 1.00 13.25 H new ATOM 0 HG2 GLU A 66 -12.211 8.975 5.506 1.00 51.21 H new ATOM 0 HG3 GLU A 66 -11.058 8.976 6.826 1.00 51.21 H new ATOM 973 N GLU A 67 -12.387 6.786 3.753 1.00 64.24 N ATOM 974 CA GLU A 67 -13.290 6.302 2.702 1.00 23.54 C ATOM 975 C GLU A 67 -13.332 7.307 1.555 1.00 61.10 C ATOM 976 O GLU A 67 -13.203 8.516 1.788 1.00 72.10 O ATOM 977 CB GLU A 67 -14.685 6.046 3.292 1.00 1.33 C ATOM 978 CG GLU A 67 -15.553 5.098 2.441 1.00 43.03 C ATOM 979 CD GLU A 67 -16.571 4.337 3.301 1.00 62.44 C ATOM 980 OE1 GLU A 67 -16.130 3.548 4.175 1.00 21.43 O ATOM 981 OE2 GLU A 67 -17.799 4.540 3.143 1.00 43.13 O ATOM 0 H GLU A 67 -12.873 7.147 4.574 1.00 64.24 H new ATOM 0 HA GLU A 67 -12.922 5.357 2.302 1.00 23.54 H new ATOM 0 HB2 GLU A 67 -14.575 5.625 4.291 1.00 1.33 H new ATOM 0 HB3 GLU A 67 -15.204 6.998 3.402 1.00 1.33 H new ATOM 0 HG2 GLU A 67 -16.078 5.672 1.678 1.00 43.03 H new ATOM 0 HG3 GLU A 67 -14.912 4.387 1.920 1.00 43.03 H new ATOM 986 N GLU A 68 -13.464 6.803 0.330 1.00 12.43 N ATOM 987 CA GLU A 68 -13.302 7.584 -0.888 1.00 61.31 C ATOM 988 C GLU A 68 -14.666 8.090 -1.312 1.00 21.25 C ATOM 989 O GLU A 68 -15.527 7.290 -1.685 1.00 51.12 O ATOM 990 CB GLU A 68 -12.635 6.734 -1.982 1.00 71.53 C ATOM 991 CG GLU A 68 -11.711 7.573 -2.874 1.00 52.32 C ATOM 992 CD GLU A 68 -12.412 8.220 -4.067 1.00 53.10 C ATOM 993 OE1 GLU A 68 -13.485 8.850 -3.903 1.00 52.24 O ATOM 994 OE2 GLU A 68 -11.912 8.057 -5.202 1.00 13.33 O ATOM 0 H GLU A 68 -13.690 5.824 0.156 1.00 12.43 H new ATOM 0 HA GLU A 68 -12.648 8.439 -0.713 1.00 61.31 H new ATOM 0 HB2 GLU A 68 -12.062 5.931 -1.519 1.00 71.53 H new ATOM 0 HB3 GLU A 68 -13.403 6.264 -2.596 1.00 71.53 H new ATOM 0 HG2 GLU A 68 -11.252 8.355 -2.269 1.00 52.32 H new ATOM 0 HG3 GLU A 68 -10.904 6.939 -3.241 1.00 52.32 H new