USER MOD reduce.3.24.130724 H: found=0, std=0, add=621, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 618 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 32 GLN : amide:sc= -6.01! C(o=-13!,f=-13!) USER MOD Set 1.2: A 72 ASN : amide:sc= -6.99! C(o=-13!,f=-13!) USER MOD Set 2.1: A 68 LYS NZ :NH3+ -133:sc= 0.601 (180deg=-0.115) USER MOD Set 2.2: A 70 TYR OH : rot 180:sc= 0.533 USER MOD Set 3.1: A 53 CYS SG : rot 180:sc= 0.0991 USER MOD Set 3.2: A 57 CYS SG : rot 180:sc= -0.275 USER MOD Set 4.1: A 12 CYS SG : rot -177:sc= -7.31! USER MOD Set 4.2: A 17 CYS SG : rot -170:sc= 1.05 USER MOD Single : A 6 LYS NZ :NH3+ 164:sc= -0.0362 (180deg=-0.269) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 145:sc= 0.76 USER MOD Single : A 13 MET CE :methyl 160:sc= -0.124 (180deg=-0.629) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 170:sc=-0.00716 (180deg=-0.117) USER MOD Single : A 24 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00263) USER MOD Single : A 27 HIS : no HE2:sc= 0.0703 K(o=0.07,f=-0.47) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -167:sc= -0.0398 (180deg=-0.262) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.218 USER MOD Single : A 47 SER OG : rot -13:sc= 1.05 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl -171:sc= -0.546 (180deg=-0.687) USER MOD Single : A 74 THR OG1 : rot 180:sc= -0.858 USER MOD Single : A 77 GLN :FLIP amide:sc= -0.502 F(o=-4.2!,f=-0.5) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot -149:sc= -1.52! USER MOD ----------------------------------------------------------------- ATOM 79 N LYS A 6 11.231 -4.739 1.946 1.00 1.95 N ATOM 80 CA LYS A 6 10.760 -4.652 0.565 1.00 1.86 C ATOM 81 C LYS A 6 9.373 -5.273 0.427 1.00 1.59 C ATOM 82 O LYS A 6 9.075 -6.028 -0.493 1.00 2.36 O ATOM 83 CB LYS A 6 11.757 -5.302 -0.391 1.00 2.32 C ATOM 84 CG LYS A 6 11.798 -6.815 -0.324 1.00 2.95 C ATOM 85 CD LYS A 6 12.344 -7.316 1.000 1.00 3.15 C ATOM 86 CE LYS A 6 12.431 -8.822 0.996 1.00 3.81 C ATOM 87 NZ LYS A 6 13.453 -9.315 0.032 1.00 4.58 N ATOM 0 HA LYS A 6 10.682 -3.599 0.296 1.00 1.86 H new ATOM 0 HB2 LYS A 6 11.512 -5.003 -1.410 1.00 2.32 H new ATOM 0 HB3 LYS A 6 12.753 -4.914 -0.176 1.00 2.32 H new ATOM 0 HG2 LYS A 6 10.794 -7.211 -0.474 1.00 2.95 H new ATOM 0 HG3 LYS A 6 12.416 -7.196 -1.137 1.00 2.95 H new ATOM 0 HD2 LYS A 6 13.331 -6.889 1.179 1.00 3.15 H new ATOM 0 HD3 LYS A 6 11.701 -6.985 1.815 1.00 3.15 H new ATOM 0 HE2 LYS A 6 12.677 -9.174 1.998 1.00 3.81 H new ATOM 0 HE3 LYS A 6 11.458 -9.241 0.740 1.00 3.81 H new ATOM 0 HZ1 LYS A 6 13.679 -10.308 0.243 1.00 4.58 H new ATOM 0 HZ2 LYS A 6 13.080 -9.243 -0.936 1.00 4.58 H new ATOM 0 HZ3 LYS A 6 14.315 -8.739 0.115 1.00 4.58 H new ATOM 101 N TYR A 7 8.541 -4.901 1.366 1.00 0.92 N ATOM 102 CA TYR A 7 7.209 -5.429 1.553 1.00 0.79 C ATOM 103 C TYR A 7 6.312 -5.321 0.326 1.00 0.68 C ATOM 104 O TYR A 7 5.954 -4.220 -0.096 1.00 0.66 O ATOM 105 CB TYR A 7 6.610 -4.634 2.685 1.00 0.97 C ATOM 106 CG TYR A 7 7.652 -4.364 3.701 1.00 1.07 C ATOM 107 CD1 TYR A 7 8.198 -5.380 4.468 1.00 1.30 C ATOM 108 CD2 TYR A 7 8.032 -3.071 3.941 1.00 1.17 C ATOM 109 CE1 TYR A 7 9.114 -5.100 5.444 1.00 1.48 C ATOM 110 CE2 TYR A 7 8.939 -2.771 4.904 1.00 1.31 C ATOM 111 CZ TYR A 7 9.681 -3.941 5.511 1.00 1.41 C ATOM 112 OH TYR A 7 10.411 -3.487 6.642 1.00 1.64 O ATOM 0 H TYR A 7 8.783 -4.188 2.054 1.00 0.92 H new ATOM 0 HA TYR A 7 7.280 -6.497 1.757 1.00 0.79 H new ATOM 0 HB2 TYR A 7 6.201 -3.696 2.309 1.00 0.97 H new ATOM 0 HB3 TYR A 7 5.783 -5.185 3.133 1.00 0.97 H new ATOM 0 HD1 TYR A 7 7.898 -6.403 4.294 1.00 1.30 H new ATOM 0 HD2 TYR A 7 7.601 -2.274 3.352 1.00 1.17 H new ATOM 0 HE1 TYR A 7 9.367 -5.859 6.170 1.00 1.48 H new ATOM 0 HE2 TYR A 7 9.121 -1.754 5.219 1.00 1.31 H new ATOM 0 HH TYR A 7 10.751 -2.584 6.471 1.00 1.64 H new ATOM 122 N PRO A 8 5.951 -6.470 -0.262 1.00 0.74 N ATOM 123 CA PRO A 8 4.879 -6.557 -1.261 1.00 0.77 C ATOM 124 C PRO A 8 3.557 -6.004 -0.729 1.00 0.68 C ATOM 125 O PRO A 8 2.764 -6.731 -0.126 1.00 0.72 O ATOM 126 CB PRO A 8 4.764 -8.066 -1.505 1.00 0.94 C ATOM 127 CG PRO A 8 6.118 -8.593 -1.201 1.00 1.02 C ATOM 128 CD PRO A 8 6.599 -7.776 -0.038 1.00 0.93 C ATOM 0 HA PRO A 8 5.095 -5.976 -2.158 1.00 0.77 H new ATOM 0 HB2 PRO A 8 4.009 -8.516 -0.861 1.00 0.94 H new ATOM 0 HB3 PRO A 8 4.475 -8.281 -2.534 1.00 0.94 H new ATOM 0 HG2 PRO A 8 6.082 -9.653 -0.951 1.00 1.02 H new ATOM 0 HG3 PRO A 8 6.783 -8.490 -2.058 1.00 1.02 H new ATOM 0 HD2 PRO A 8 6.303 -8.216 0.914 1.00 0.93 H new ATOM 0 HD3 PRO A 8 7.686 -7.691 -0.026 1.00 0.93 H new ATOM 136 N ILE A 9 3.324 -4.718 -0.943 1.00 0.68 N ATOM 137 CA ILE A 9 2.132 -4.067 -0.435 1.00 0.70 C ATOM 138 C ILE A 9 0.924 -4.403 -1.303 1.00 0.79 C ATOM 139 O ILE A 9 0.895 -4.132 -2.501 1.00 1.11 O ATOM 140 CB ILE A 9 2.326 -2.529 -0.288 1.00 0.84 C ATOM 141 CG1 ILE A 9 1.090 -1.750 -0.762 1.00 1.35 C ATOM 142 CG2 ILE A 9 3.580 -2.069 -1.015 1.00 1.32 C ATOM 143 CD1 ILE A 9 1.306 -0.255 -0.857 1.00 1.52 C ATOM 0 H ILE A 9 3.949 -4.105 -1.467 1.00 0.68 H new ATOM 0 HA ILE A 9 1.944 -4.454 0.567 1.00 0.70 H new ATOM 0 HB ILE A 9 2.452 -2.315 0.773 1.00 0.84 H new ATOM 0 HG12 ILE A 9 0.788 -2.126 -1.739 1.00 1.35 H new ATOM 0 HG13 ILE A 9 0.265 -1.945 -0.077 1.00 1.35 H new ATOM 0 HG21 ILE A 9 3.694 -0.991 -0.898 1.00 1.32 H new ATOM 0 HG22 ILE A 9 4.450 -2.574 -0.595 1.00 1.32 H new ATOM 0 HG23 ILE A 9 3.496 -2.312 -2.074 1.00 1.32 H new ATOM 0 HD11 ILE A 9 0.388 0.224 -1.198 1.00 1.52 H new ATOM 0 HD12 ILE A 9 1.577 0.136 0.124 1.00 1.52 H new ATOM 0 HD13 ILE A 9 2.108 -0.048 -1.565 1.00 1.52 H new ATOM 155 N SER A 10 -0.052 -5.032 -0.669 1.00 0.68 N ATOM 156 CA SER A 10 -1.224 -5.551 -1.347 1.00 0.79 C ATOM 157 C SER A 10 -2.418 -4.618 -1.181 1.00 0.87 C ATOM 158 O SER A 10 -2.905 -4.410 -0.069 1.00 0.97 O ATOM 159 CB SER A 10 -1.543 -6.922 -0.779 1.00 0.85 C ATOM 160 OG SER A 10 -0.353 -7.659 -0.586 1.00 1.45 O ATOM 0 H SER A 10 -0.051 -5.197 0.338 1.00 0.68 H new ATOM 0 HA SER A 10 -1.016 -5.626 -2.414 1.00 0.79 H new ATOM 0 HB2 SER A 10 -2.072 -6.817 0.168 1.00 0.85 H new ATOM 0 HB3 SER A 10 -2.206 -7.459 -1.457 1.00 0.85 H new ATOM 0 HG SER A 10 -0.442 -8.221 0.212 1.00 1.45 H new ATOM 166 N VAL A 11 -2.861 -4.042 -2.286 1.00 1.02 N ATOM 167 CA VAL A 11 -3.972 -3.095 -2.274 1.00 1.21 C ATOM 168 C VAL A 11 -5.143 -3.620 -3.103 1.00 1.30 C ATOM 169 O VAL A 11 -4.966 -3.920 -4.278 1.00 1.56 O ATOM 170 CB VAL A 11 -3.548 -1.727 -2.837 1.00 1.57 C ATOM 171 CG1 VAL A 11 -4.422 -0.619 -2.272 1.00 2.21 C ATOM 172 CG2 VAL A 11 -2.078 -1.466 -2.562 1.00 1.75 C ATOM 0 H VAL A 11 -2.467 -4.213 -3.211 1.00 1.02 H new ATOM 0 HA VAL A 11 -4.278 -2.978 -1.234 1.00 1.21 H new ATOM 0 HB VAL A 11 -3.687 -1.741 -3.918 1.00 1.57 H new ATOM 0 HG11 VAL A 11 -4.105 0.340 -2.683 1.00 2.21 H new ATOM 0 HG12 VAL A 11 -5.462 -0.803 -2.541 1.00 2.21 H new ATOM 0 HG13 VAL A 11 -4.326 -0.598 -1.186 1.00 2.21 H new ATOM 0 HG21 VAL A 11 -1.799 -0.494 -2.968 1.00 1.75 H new ATOM 0 HG22 VAL A 11 -1.902 -1.474 -1.486 1.00 1.75 H new ATOM 0 HG23 VAL A 11 -1.476 -2.243 -3.034 1.00 1.75 H new ATOM 182 N CYS A 12 -6.325 -3.753 -2.509 1.00 1.34 N ATOM 183 CA CYS A 12 -7.490 -4.199 -3.275 1.00 1.64 C ATOM 184 C CYS A 12 -7.916 -3.159 -4.301 1.00 1.93 C ATOM 185 O CYS A 12 -8.208 -2.012 -3.964 1.00 2.04 O ATOM 186 CB CYS A 12 -8.692 -4.499 -2.377 1.00 1.81 C ATOM 187 SG CYS A 12 -10.215 -4.833 -3.315 1.00 2.24 S ATOM 0 H CYS A 12 -6.503 -3.564 -1.523 1.00 1.34 H new ATOM 0 HA CYS A 12 -7.178 -5.114 -3.779 1.00 1.64 H new ATOM 0 HB2 CYS A 12 -8.463 -5.360 -1.748 1.00 1.81 H new ATOM 0 HB3 CYS A 12 -8.861 -3.653 -1.710 1.00 1.81 H new ATOM 0 HG CYS A 12 -11.203 -5.011 -2.489 1.00 2.24 H new ATOM 192 N MET A 13 -7.919 -3.565 -5.560 1.00 2.37 N ATOM 193 CA MET A 13 -8.542 -2.789 -6.619 1.00 2.90 C ATOM 194 C MET A 13 -9.565 -3.651 -7.350 1.00 3.31 C ATOM 195 O MET A 13 -9.889 -3.393 -8.508 1.00 3.89 O ATOM 196 CB MET A 13 -7.492 -2.247 -7.596 1.00 3.36 C ATOM 197 CG MET A 13 -6.518 -1.266 -6.961 1.00 3.78 C ATOM 198 SD MET A 13 -5.340 -0.581 -8.144 1.00 4.53 S ATOM 199 CE MET A 13 -6.436 0.353 -9.212 1.00 5.12 C ATOM 0 H MET A 13 -7.492 -4.436 -5.875 1.00 2.37 H new ATOM 0 HA MET A 13 -9.050 -1.933 -6.174 1.00 2.90 H new ATOM 0 HB2 MET A 13 -6.932 -3.083 -8.015 1.00 3.36 H new ATOM 0 HB3 MET A 13 -8.000 -1.756 -8.426 1.00 3.36 H new ATOM 0 HG2 MET A 13 -7.078 -0.452 -6.501 1.00 3.78 H new ATOM 0 HG3 MET A 13 -5.973 -1.769 -6.162 1.00 3.78 H new ATOM 0 HE1 MET A 13 -5.862 1.101 -9.758 1.00 5.12 H new ATOM 0 HE2 MET A 13 -6.917 -0.322 -9.920 1.00 5.12 H new ATOM 0 HE3 MET A 13 -7.197 0.848 -8.609 1.00 5.12 H new ATOM 209 N GLY A 14 -10.062 -4.687 -6.667 1.00 3.15 N ATOM 210 CA GLY A 14 -10.954 -5.648 -7.299 1.00 3.68 C ATOM 211 C GLY A 14 -12.292 -5.048 -7.688 1.00 3.86 C ATOM 212 O GLY A 14 -12.556 -3.883 -7.411 1.00 3.63 O ATOM 0 H GLY A 14 -9.861 -4.876 -5.685 1.00 3.15 H new ATOM 0 HA2 GLY A 14 -10.471 -6.053 -8.188 1.00 3.68 H new ATOM 0 HA3 GLY A 14 -11.121 -6.483 -6.618 1.00 3.68 H new ATOM 216 N THR A 15 -13.160 -5.859 -8.278 1.00 4.43 N ATOM 217 CA THR A 15 -14.410 -5.363 -8.844 1.00 4.67 C ATOM 218 C THR A 15 -15.337 -4.787 -7.773 1.00 4.26 C ATOM 219 O THR A 15 -15.895 -3.700 -7.944 1.00 4.19 O ATOM 220 CB THR A 15 -15.143 -6.491 -9.593 1.00 5.44 C ATOM 221 OG1 THR A 15 -14.207 -7.224 -10.400 1.00 5.88 O ATOM 222 CG2 THR A 15 -16.253 -5.937 -10.476 1.00 5.97 C ATOM 0 H THR A 15 -13.022 -6.865 -8.378 1.00 4.43 H new ATOM 0 HA THR A 15 -14.150 -4.562 -9.537 1.00 4.67 H new ATOM 0 HB THR A 15 -15.593 -7.153 -8.853 1.00 5.44 H new ATOM 0 HG1 THR A 15 -14.676 -7.942 -10.874 1.00 5.88 H new ATOM 0 HG21 THR A 15 -16.752 -6.758 -10.992 1.00 5.97 H new ATOM 0 HG22 THR A 15 -16.976 -5.403 -9.859 1.00 5.97 H new ATOM 0 HG23 THR A 15 -15.827 -5.253 -11.210 1.00 5.97 H new ATOM 230 N ALA A 16 -15.478 -5.509 -6.667 1.00 4.19 N ATOM 231 CA ALA A 16 -16.399 -5.120 -5.606 1.00 4.01 C ATOM 232 C ALA A 16 -15.915 -3.890 -4.846 1.00 3.32 C ATOM 233 O ALA A 16 -16.615 -2.886 -4.754 1.00 3.20 O ATOM 234 CB ALA A 16 -16.604 -6.285 -4.648 1.00 4.41 C ATOM 0 H ALA A 16 -14.964 -6.370 -6.482 1.00 4.19 H new ATOM 0 HA ALA A 16 -17.349 -4.857 -6.072 1.00 4.01 H new ATOM 0 HB1 ALA A 16 -17.293 -5.989 -3.857 1.00 4.41 H new ATOM 0 HB2 ALA A 16 -17.019 -7.134 -5.191 1.00 4.41 H new ATOM 0 HB3 ALA A 16 -15.647 -6.567 -4.209 1.00 4.41 H new ATOM 240 N CYS A 17 -14.715 -3.981 -4.307 1.00 2.98 N ATOM 241 CA CYS A 17 -14.177 -2.953 -3.425 1.00 2.50 C ATOM 242 C CYS A 17 -13.938 -1.625 -4.166 1.00 2.22 C ATOM 243 O CYS A 17 -14.116 -0.545 -3.599 1.00 2.18 O ATOM 244 CB CYS A 17 -12.895 -3.477 -2.780 1.00 2.33 C ATOM 245 SG CYS A 17 -13.235 -4.931 -1.740 1.00 2.81 S ATOM 0 H CYS A 17 -14.083 -4.766 -4.465 1.00 2.98 H new ATOM 0 HA CYS A 17 -14.909 -2.736 -2.647 1.00 2.50 H new ATOM 0 HB2 CYS A 17 -12.175 -3.740 -3.555 1.00 2.33 H new ATOM 0 HB3 CYS A 17 -12.440 -2.692 -2.176 1.00 2.33 H new ATOM 0 HG CYS A 17 -12.176 -5.225 -1.045 1.00 2.81 H new ATOM 250 N PHE A 18 -13.562 -1.719 -5.441 1.00 2.35 N ATOM 251 CA PHE A 18 -13.190 -0.554 -6.255 1.00 2.43 C ATOM 252 C PHE A 18 -14.335 0.457 -6.394 1.00 2.49 C ATOM 253 O PHE A 18 -14.094 1.661 -6.510 1.00 2.58 O ATOM 254 CB PHE A 18 -12.737 -1.015 -7.642 1.00 2.91 C ATOM 255 CG PHE A 18 -12.196 0.080 -8.521 1.00 3.20 C ATOM 256 CD1 PHE A 18 -10.903 0.545 -8.349 1.00 3.33 C ATOM 257 CD2 PHE A 18 -12.977 0.632 -9.523 1.00 3.57 C ATOM 258 CE1 PHE A 18 -10.397 1.540 -9.163 1.00 3.84 C ATOM 259 CE2 PHE A 18 -12.477 1.629 -10.339 1.00 4.04 C ATOM 260 CZ PHE A 18 -11.185 2.086 -10.158 1.00 4.18 C ATOM 0 H PHE A 18 -13.505 -2.605 -5.943 1.00 2.35 H new ATOM 0 HA PHE A 18 -12.373 -0.049 -5.741 1.00 2.43 H new ATOM 0 HB2 PHE A 18 -11.970 -1.780 -7.523 1.00 2.91 H new ATOM 0 HB3 PHE A 18 -13.580 -1.485 -8.147 1.00 2.91 H new ATOM 0 HD1 PHE A 18 -10.284 0.125 -7.570 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -13.987 0.279 -9.668 1.00 3.57 H new ATOM 0 HE1 PHE A 18 -9.385 1.891 -9.022 1.00 3.84 H new ATOM 0 HE2 PHE A 18 -13.095 2.051 -11.118 1.00 4.04 H new ATOM 0 HZ PHE A 18 -10.793 2.867 -10.792 1.00 4.18 H new ATOM 270 N VAL A 19 -15.573 -0.022 -6.356 1.00 2.63 N ATOM 271 CA VAL A 19 -16.739 0.810 -6.663 1.00 2.75 C ATOM 272 C VAL A 19 -16.978 1.861 -5.581 1.00 2.50 C ATOM 273 O VAL A 19 -17.664 2.857 -5.811 1.00 2.61 O ATOM 274 CB VAL A 19 -18.028 -0.023 -6.869 1.00 3.19 C ATOM 275 CG1 VAL A 19 -17.819 -1.075 -7.947 1.00 3.59 C ATOM 276 CG2 VAL A 19 -18.486 -0.663 -5.568 1.00 3.65 C ATOM 0 H VAL A 19 -15.800 -0.987 -6.115 1.00 2.63 H new ATOM 0 HA VAL A 19 -16.508 1.310 -7.603 1.00 2.75 H new ATOM 0 HB VAL A 19 -18.816 0.654 -7.199 1.00 3.19 H new ATOM 0 HG11 VAL A 19 -18.736 -1.650 -8.077 1.00 3.59 H new ATOM 0 HG12 VAL A 19 -17.561 -0.587 -8.887 1.00 3.59 H new ATOM 0 HG13 VAL A 19 -17.011 -1.743 -7.651 1.00 3.59 H new ATOM 0 HG21 VAL A 19 -19.393 -1.241 -5.746 1.00 3.65 H new ATOM 0 HG22 VAL A 19 -17.704 -1.322 -5.192 1.00 3.65 H new ATOM 0 HG23 VAL A 19 -18.690 0.115 -4.832 1.00 3.65 H new ATOM 286 N LYS A 20 -16.406 1.641 -4.404 1.00 2.35 N ATOM 287 CA LYS A 20 -16.629 2.525 -3.263 1.00 2.40 C ATOM 288 C LYS A 20 -15.747 3.774 -3.358 1.00 2.13 C ATOM 289 O LYS A 20 -15.613 4.524 -2.390 1.00 2.30 O ATOM 290 CB LYS A 20 -16.310 1.784 -1.961 1.00 2.62 C ATOM 291 CG LYS A 20 -17.083 0.488 -1.781 1.00 3.06 C ATOM 292 CD LYS A 20 -16.564 -0.315 -0.597 1.00 3.55 C ATOM 293 CE LYS A 20 -16.811 0.388 0.731 1.00 4.20 C ATOM 294 NZ LYS A 20 -18.261 0.497 1.048 1.00 4.79 N ATOM 0 H LYS A 20 -15.783 0.857 -4.213 1.00 2.35 H new ATOM 0 HA LYS A 20 -17.675 2.831 -3.271 1.00 2.40 H new ATOM 0 HB2 LYS A 20 -15.243 1.565 -1.932 1.00 2.62 H new ATOM 0 HB3 LYS A 20 -16.524 2.442 -1.119 1.00 2.62 H new ATOM 0 HG2 LYS A 20 -18.140 0.712 -1.634 1.00 3.06 H new ATOM 0 HG3 LYS A 20 -17.007 -0.111 -2.689 1.00 3.06 H new ATOM 0 HD2 LYS A 20 -17.047 -1.292 -0.584 1.00 3.55 H new ATOM 0 HD3 LYS A 20 -15.495 -0.490 -0.720 1.00 3.55 H new ATOM 0 HE2 LYS A 20 -16.307 -0.158 1.528 1.00 4.20 H new ATOM 0 HE3 LYS A 20 -16.372 1.385 0.700 1.00 4.20 H new ATOM 0 HZ1 LYS A 20 -18.378 0.825 2.028 1.00 4.79 H new ATOM 0 HZ2 LYS A 20 -18.708 1.176 0.400 1.00 4.79 H new ATOM 0 HZ3 LYS A 20 -18.711 -0.434 0.938 1.00 4.79 H new ATOM 308 N GLY A 21 -15.152 3.993 -4.526 1.00 1.87 N ATOM 309 CA GLY A 21 -14.321 5.166 -4.737 1.00 1.72 C ATOM 310 C GLY A 21 -12.895 4.935 -4.297 1.00 1.41 C ATOM 311 O GLY A 21 -12.168 5.878 -3.960 1.00 1.40 O ATOM 0 H GLY A 21 -15.231 3.376 -5.334 1.00 1.87 H new ATOM 0 HA2 GLY A 21 -14.336 5.435 -5.793 1.00 1.72 H new ATOM 0 HA3 GLY A 21 -14.738 6.010 -4.187 1.00 1.72 H new ATOM 315 N ALA A 22 -12.470 3.684 -4.376 1.00 1.30 N ATOM 316 CA ALA A 22 -11.187 3.277 -3.834 1.00 1.24 C ATOM 317 C ALA A 22 -10.047 3.809 -4.685 1.00 1.03 C ATOM 318 O ALA A 22 -8.930 3.960 -4.204 1.00 1.06 O ATOM 319 CB ALA A 22 -11.113 1.763 -3.731 1.00 1.46 C ATOM 0 H ALA A 22 -13.000 2.930 -4.813 1.00 1.30 H new ATOM 0 HA ALA A 22 -11.089 3.699 -2.834 1.00 1.24 H new ATOM 0 HB1 ALA A 22 -10.145 1.473 -3.323 1.00 1.46 H new ATOM 0 HB2 ALA A 22 -11.906 1.404 -3.075 1.00 1.46 H new ATOM 0 HB3 ALA A 22 -11.235 1.325 -4.721 1.00 1.46 H new ATOM 325 N ASP A 23 -10.347 4.149 -5.927 1.00 1.00 N ATOM 326 CA ASP A 23 -9.331 4.636 -6.846 1.00 1.04 C ATOM 327 C ASP A 23 -8.577 5.819 -6.242 1.00 0.84 C ATOM 328 O ASP A 23 -7.357 5.794 -6.147 1.00 0.78 O ATOM 329 CB ASP A 23 -9.975 5.041 -8.174 1.00 1.37 C ATOM 330 CG ASP A 23 -8.998 5.683 -9.141 1.00 1.81 C ATOM 331 OD1 ASP A 23 -8.179 4.948 -9.732 1.00 2.42 O ATOM 332 OD2 ASP A 23 -9.023 6.920 -9.296 1.00 2.00 O ATOM 0 H ASP A 23 -11.286 4.097 -6.323 1.00 1.00 H new ATOM 0 HA ASP A 23 -8.617 3.833 -7.028 1.00 1.04 H new ATOM 0 HB2 ASP A 23 -10.413 4.159 -8.642 1.00 1.37 H new ATOM 0 HB3 ASP A 23 -10.791 5.736 -7.977 1.00 1.37 H new ATOM 337 N LYS A 24 -9.299 6.810 -5.748 1.00 0.83 N ATOM 338 CA LYS A 24 -8.655 8.041 -5.309 1.00 0.85 C ATOM 339 C LYS A 24 -7.781 7.798 -4.090 1.00 0.81 C ATOM 340 O LYS A 24 -6.664 8.311 -4.003 1.00 0.83 O ATOM 341 CB LYS A 24 -9.701 9.121 -5.019 1.00 1.04 C ATOM 342 CG LYS A 24 -10.708 9.300 -6.145 1.00 1.35 C ATOM 343 CD LYS A 24 -10.020 9.511 -7.483 1.00 1.89 C ATOM 344 CE LYS A 24 -11.013 9.509 -8.634 1.00 2.46 C ATOM 345 NZ LYS A 24 -11.934 10.674 -8.584 1.00 3.03 N ATOM 0 H LYS A 24 -10.313 6.791 -5.641 1.00 0.83 H new ATOM 0 HA LYS A 24 -8.012 8.391 -6.116 1.00 0.85 H new ATOM 0 HB2 LYS A 24 -10.233 8.865 -4.102 1.00 1.04 H new ATOM 0 HB3 LYS A 24 -9.194 10.069 -4.840 1.00 1.04 H new ATOM 0 HG2 LYS A 24 -11.352 8.422 -6.201 1.00 1.35 H new ATOM 0 HG3 LYS A 24 -11.350 10.153 -5.927 1.00 1.35 H new ATOM 0 HD2 LYS A 24 -9.481 10.458 -7.469 1.00 1.89 H new ATOM 0 HD3 LYS A 24 -9.280 8.726 -7.639 1.00 1.89 H new ATOM 0 HE2 LYS A 24 -10.471 9.517 -9.579 1.00 2.46 H new ATOM 0 HE3 LYS A 24 -11.594 8.587 -8.608 1.00 2.46 H new ATOM 0 HZ1 LYS A 24 -12.582 10.640 -9.397 1.00 3.03 H new ATOM 0 HZ2 LYS A 24 -12.484 10.644 -7.702 1.00 3.03 H new ATOM 0 HZ3 LYS A 24 -11.382 11.555 -8.618 1.00 3.03 H new ATOM 359 N VAL A 25 -8.266 6.984 -3.172 1.00 0.87 N ATOM 360 CA VAL A 25 -7.527 6.684 -1.977 1.00 1.01 C ATOM 361 C VAL A 25 -6.313 5.839 -2.298 1.00 0.81 C ATOM 362 O VAL A 25 -5.225 6.086 -1.784 1.00 0.74 O ATOM 363 CB VAL A 25 -8.425 6.004 -0.938 1.00 1.39 C ATOM 364 CG1 VAL A 25 -9.241 7.047 -0.190 1.00 2.26 C ATOM 365 CG2 VAL A 25 -9.358 4.981 -1.554 1.00 1.53 C ATOM 0 H VAL A 25 -9.172 6.521 -3.238 1.00 0.87 H new ATOM 0 HA VAL A 25 -7.175 7.621 -1.545 1.00 1.01 H new ATOM 0 HB VAL A 25 -7.767 5.475 -0.249 1.00 1.39 H new ATOM 0 HG11 VAL A 25 -9.876 6.553 0.546 1.00 2.26 H new ATOM 0 HG12 VAL A 25 -8.569 7.740 0.317 1.00 2.26 H new ATOM 0 HG13 VAL A 25 -9.864 7.597 -0.896 1.00 2.26 H new ATOM 0 HG21 VAL A 25 -9.971 4.531 -0.773 1.00 1.53 H new ATOM 0 HG22 VAL A 25 -10.003 5.470 -2.284 1.00 1.53 H new ATOM 0 HG23 VAL A 25 -8.773 4.206 -2.048 1.00 1.53 H new ATOM 375 N VAL A 26 -6.476 4.854 -3.159 1.00 0.80 N ATOM 376 CA VAL A 26 -5.330 4.071 -3.573 1.00 0.81 C ATOM 377 C VAL A 26 -4.362 4.944 -4.375 1.00 0.67 C ATOM 378 O VAL A 26 -3.164 4.685 -4.398 1.00 0.70 O ATOM 379 CB VAL A 26 -5.691 2.793 -4.367 1.00 1.00 C ATOM 380 CG1 VAL A 26 -6.657 1.924 -3.578 1.00 1.57 C ATOM 381 CG2 VAL A 26 -6.253 3.128 -5.735 1.00 1.37 C ATOM 0 H VAL A 26 -7.366 4.582 -3.576 1.00 0.80 H new ATOM 0 HA VAL A 26 -4.852 3.724 -2.657 1.00 0.81 H new ATOM 0 HB VAL A 26 -4.772 2.228 -4.522 1.00 1.00 H new ATOM 0 HG11 VAL A 26 -6.897 1.031 -4.155 1.00 1.57 H new ATOM 0 HG12 VAL A 26 -6.197 1.633 -2.634 1.00 1.57 H new ATOM 0 HG13 VAL A 26 -7.571 2.484 -3.379 1.00 1.57 H new ATOM 0 HG21 VAL A 26 -6.495 2.207 -6.264 1.00 1.37 H new ATOM 0 HG22 VAL A 26 -7.155 3.729 -5.621 1.00 1.37 H new ATOM 0 HG23 VAL A 26 -5.513 3.690 -6.305 1.00 1.37 H new ATOM 391 N HIS A 27 -4.889 5.967 -5.066 1.00 0.63 N ATOM 392 CA HIS A 27 -4.040 6.918 -5.776 1.00 0.65 C ATOM 393 C HIS A 27 -3.092 7.582 -4.803 1.00 0.55 C ATOM 394 O HIS A 27 -1.916 7.791 -5.102 1.00 0.57 O ATOM 395 CB HIS A 27 -4.856 7.978 -6.523 1.00 0.78 C ATOM 396 CG HIS A 27 -4.032 8.786 -7.483 1.00 0.95 C ATOM 397 ND1 HIS A 27 -3.288 9.885 -7.107 1.00 1.01 N ATOM 398 CD2 HIS A 27 -3.803 8.621 -8.806 1.00 1.21 C ATOM 399 CE1 HIS A 27 -2.644 10.358 -8.154 1.00 1.24 C ATOM 400 NE2 HIS A 27 -2.936 9.609 -9.198 1.00 1.35 N ATOM 0 H HIS A 27 -5.889 6.150 -5.144 1.00 0.63 H new ATOM 0 HA HIS A 27 -3.474 6.361 -6.523 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -5.663 7.489 -7.068 1.00 0.78 H new ATOM 0 HB3 HIS A 27 -5.320 8.648 -5.799 1.00 0.78 H new ATOM 0 HD1 HIS A 27 -3.243 10.272 -6.164 1.00 1.01 H new ATOM 0 HD2 HIS A 27 -4.225 7.853 -9.437 1.00 1.21 H new ATOM 0 HE1 HIS A 27 -1.987 11.215 -8.156 1.00 1.24 H new ATOM 409 N ALA A 28 -3.629 7.913 -3.644 1.00 0.52 N ATOM 410 CA ALA A 28 -2.833 8.458 -2.555 1.00 0.54 C ATOM 411 C ALA A 28 -1.680 7.515 -2.240 1.00 0.49 C ATOM 412 O ALA A 28 -0.535 7.945 -2.124 1.00 0.52 O ATOM 413 CB ALA A 28 -3.692 8.691 -1.320 1.00 0.65 C ATOM 0 H ALA A 28 -4.621 7.814 -3.429 1.00 0.52 H new ATOM 0 HA ALA A 28 -2.427 9.421 -2.864 1.00 0.54 H new ATOM 0 HB1 ALA A 28 -3.075 9.099 -0.519 1.00 0.65 H new ATOM 0 HB2 ALA A 28 -4.489 9.395 -1.559 1.00 0.65 H new ATOM 0 HB3 ALA A 28 -4.128 7.746 -0.997 1.00 0.65 H new ATOM 419 N PHE A 29 -1.992 6.225 -2.149 1.00 0.51 N ATOM 420 CA PHE A 29 -0.989 5.185 -1.973 1.00 0.59 C ATOM 421 C PHE A 29 0.088 5.297 -3.048 1.00 0.59 C ATOM 422 O PHE A 29 1.284 5.302 -2.753 1.00 0.66 O ATOM 423 CB PHE A 29 -1.659 3.819 -2.073 1.00 0.75 C ATOM 424 CG PHE A 29 -1.651 3.035 -0.802 1.00 0.91 C ATOM 425 CD1 PHE A 29 -0.494 2.921 -0.062 1.00 1.05 C ATOM 426 CD2 PHE A 29 -2.797 2.403 -0.356 1.00 1.49 C ATOM 427 CE1 PHE A 29 -0.474 2.192 1.103 1.00 1.40 C ATOM 428 CE2 PHE A 29 -2.785 1.671 0.811 1.00 1.98 C ATOM 429 CZ PHE A 29 -1.620 1.565 1.541 1.00 1.84 C ATOM 0 H PHE A 29 -2.948 5.874 -2.196 1.00 0.51 H new ATOM 0 HA PHE A 29 -0.525 5.304 -0.994 1.00 0.59 H new ATOM 0 HB2 PHE A 29 -2.691 3.957 -2.395 1.00 0.75 H new ATOM 0 HB3 PHE A 29 -1.159 3.238 -2.848 1.00 0.75 H new ATOM 0 HD1 PHE A 29 0.407 3.410 -0.401 1.00 1.05 H new ATOM 0 HD2 PHE A 29 -3.710 2.484 -0.928 1.00 1.49 H new ATOM 0 HE1 PHE A 29 0.439 2.111 1.674 1.00 1.40 H new ATOM 0 HE2 PHE A 29 -3.685 1.182 1.153 1.00 1.98 H new ATOM 0 HZ PHE A 29 -1.606 0.991 2.456 1.00 1.84 H new ATOM 439 N LYS A 30 -0.362 5.391 -4.296 1.00 0.62 N ATOM 440 CA LYS A 30 0.534 5.499 -5.443 1.00 0.74 C ATOM 441 C LYS A 30 1.546 6.616 -5.257 1.00 0.68 C ATOM 442 O LYS A 30 2.751 6.416 -5.402 1.00 0.79 O ATOM 443 CB LYS A 30 -0.259 5.737 -6.733 1.00 0.88 C ATOM 444 CG LYS A 30 -1.201 4.602 -7.107 1.00 1.49 C ATOM 445 CD LYS A 30 -0.443 3.324 -7.425 1.00 1.85 C ATOM 446 CE LYS A 30 -1.352 2.285 -8.063 1.00 2.43 C ATOM 447 NZ LYS A 30 -0.603 1.064 -8.458 1.00 2.85 N ATOM 0 H LYS A 30 -1.352 5.394 -4.540 1.00 0.62 H new ATOM 0 HA LYS A 30 1.072 4.554 -5.520 1.00 0.74 H new ATOM 0 HB2 LYS A 30 -0.838 6.654 -6.626 1.00 0.88 H new ATOM 0 HB3 LYS A 30 0.442 5.897 -7.552 1.00 0.88 H new ATOM 0 HG2 LYS A 30 -1.894 4.419 -6.286 1.00 1.49 H new ATOM 0 HG3 LYS A 30 -1.799 4.895 -7.970 1.00 1.49 H new ATOM 0 HD2 LYS A 30 0.385 3.548 -8.098 1.00 1.85 H new ATOM 0 HD3 LYS A 30 -0.010 2.919 -6.511 1.00 1.85 H new ATOM 0 HE2 LYS A 30 -2.143 2.016 -7.363 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -1.835 2.715 -8.940 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -1.257 0.380 -8.889 1.00 2.85 H new ATOM 0 HZ2 LYS A 30 0.136 1.317 -9.145 1.00 2.85 H new ATOM 0 HZ3 LYS A 30 -0.163 0.640 -7.617 1.00 2.85 H new ATOM 461 N GLU A 31 1.049 7.776 -4.903 1.00 0.61 N ATOM 462 CA GLU A 31 1.896 8.955 -4.796 1.00 0.73 C ATOM 463 C GLU A 31 2.655 8.959 -3.490 1.00 0.72 C ATOM 464 O GLU A 31 3.740 9.534 -3.398 1.00 0.83 O ATOM 465 CB GLU A 31 1.082 10.242 -4.981 1.00 0.87 C ATOM 466 CG GLU A 31 -0.141 10.344 -4.085 1.00 1.24 C ATOM 467 CD GLU A 31 -0.887 11.650 -4.264 1.00 1.84 C ATOM 468 OE1 GLU A 31 -0.459 12.676 -3.688 1.00 2.21 O ATOM 469 OE2 GLU A 31 -1.907 11.660 -4.987 1.00 2.23 O ATOM 0 H GLU A 31 0.066 7.936 -4.683 1.00 0.61 H new ATOM 0 HA GLU A 31 2.629 8.917 -5.602 1.00 0.73 H new ATOM 0 HB2 GLU A 31 1.730 11.098 -4.791 1.00 0.87 H new ATOM 0 HB3 GLU A 31 0.762 10.309 -6.021 1.00 0.87 H new ATOM 0 HG2 GLU A 31 -0.814 9.513 -4.299 1.00 1.24 H new ATOM 0 HG3 GLU A 31 0.167 10.245 -3.044 1.00 1.24 H new ATOM 476 N GLN A 32 2.100 8.294 -2.495 1.00 0.70 N ATOM 477 CA GLN A 32 2.760 8.138 -1.226 1.00 0.85 C ATOM 478 C GLN A 32 4.054 7.376 -1.422 1.00 0.92 C ATOM 479 O GLN A 32 5.036 7.638 -0.728 1.00 1.16 O ATOM 480 CB GLN A 32 1.863 7.435 -0.228 1.00 0.89 C ATOM 481 CG GLN A 32 2.514 6.202 0.311 1.00 1.46 C ATOM 482 CD GLN A 32 1.688 5.480 1.339 1.00 1.62 C ATOM 483 OE1 GLN A 32 1.785 4.267 1.485 1.00 2.54 O ATOM 484 NE2 GLN A 32 0.882 6.231 2.064 1.00 1.18 N ATOM 0 H GLN A 32 1.183 7.851 -2.549 1.00 0.70 H new ATOM 0 HA GLN A 32 2.986 9.125 -0.821 1.00 0.85 H new ATOM 0 HB2 GLN A 32 1.627 8.113 0.592 1.00 0.89 H new ATOM 0 HB3 GLN A 32 0.919 7.172 -0.706 1.00 0.89 H new ATOM 0 HG2 GLN A 32 2.724 5.523 -0.515 1.00 1.46 H new ATOM 0 HG3 GLN A 32 3.473 6.472 0.753 1.00 1.46 H new ATOM 0 HE21 GLN A 32 0.839 7.237 1.902 1.00 1.18 H new ATOM 0 HE22 GLN A 32 0.302 5.806 2.787 1.00 1.18 H new ATOM 493 N LEU A 33 4.035 6.425 -2.369 1.00 0.81 N ATOM 494 CA LEU A 33 5.240 5.717 -2.756 1.00 0.93 C ATOM 495 C LEU A 33 6.319 6.743 -2.915 1.00 1.07 C ATOM 496 O LEU A 33 7.351 6.697 -2.246 1.00 1.69 O ATOM 497 CB LEU A 33 5.027 4.982 -4.083 1.00 1.17 C ATOM 498 CG LEU A 33 5.985 3.832 -4.392 1.00 1.42 C ATOM 499 CD1 LEU A 33 5.792 3.361 -5.810 1.00 2.06 C ATOM 500 CD2 LEU A 33 7.442 4.195 -4.184 1.00 1.99 C ATOM 0 H LEU A 33 3.196 6.138 -2.873 1.00 0.81 H new ATOM 0 HA LEU A 33 5.506 4.976 -2.002 1.00 0.93 H new ATOM 0 HB2 LEU A 33 4.010 4.590 -4.096 1.00 1.17 H new ATOM 0 HB3 LEU A 33 5.098 5.710 -4.891 1.00 1.17 H new ATOM 0 HG LEU A 33 5.743 3.036 -3.687 1.00 1.42 H new ATOM 0 HD11 LEU A 33 6.480 2.542 -6.018 1.00 2.06 H new ATOM 0 HD12 LEU A 33 4.766 3.016 -5.942 1.00 2.06 H new ATOM 0 HD13 LEU A 33 5.990 4.184 -6.497 1.00 2.06 H new ATOM 0 HD21 LEU A 33 8.069 3.335 -4.421 1.00 1.99 H new ATOM 0 HD22 LEU A 33 7.706 5.027 -4.836 1.00 1.99 H new ATOM 0 HD23 LEU A 33 7.600 4.484 -3.145 1.00 1.99 H new ATOM 512 N LYS A 34 6.019 7.668 -3.823 1.00 0.94 N ATOM 513 CA LYS A 34 6.787 8.899 -4.069 1.00 1.45 C ATOM 514 C LYS A 34 8.170 8.608 -4.623 1.00 1.39 C ATOM 515 O LYS A 34 8.766 9.423 -5.322 1.00 1.76 O ATOM 516 CB LYS A 34 6.810 9.771 -2.797 1.00 2.17 C ATOM 517 CG LYS A 34 7.924 9.475 -1.796 1.00 2.88 C ATOM 518 CD LYS A 34 9.167 10.313 -2.051 1.00 3.44 C ATOM 519 CE LYS A 34 10.276 9.961 -1.071 1.00 3.73 C ATOM 520 NZ LYS A 34 9.851 10.142 0.344 1.00 4.48 N ATOM 0 H LYS A 34 5.206 7.584 -4.433 1.00 0.94 H new ATOM 0 HA LYS A 34 6.285 9.474 -4.847 1.00 1.45 H new ATOM 0 HB2 LYS A 34 6.890 10.815 -3.099 1.00 2.17 H new ATOM 0 HB3 LYS A 34 5.853 9.659 -2.287 1.00 2.17 H new ATOM 0 HG2 LYS A 34 7.561 9.665 -0.786 1.00 2.88 H new ATOM 0 HG3 LYS A 34 8.184 8.418 -1.848 1.00 2.88 H new ATOM 0 HD2 LYS A 34 9.515 10.152 -3.071 1.00 3.44 H new ATOM 0 HD3 LYS A 34 8.921 11.371 -1.961 1.00 3.44 H new ATOM 0 HE2 LYS A 34 10.583 8.927 -1.227 1.00 3.73 H new ATOM 0 HE3 LYS A 34 11.147 10.585 -1.270 1.00 3.73 H new ATOM 0 HZ1 LYS A 34 10.685 10.107 0.964 1.00 4.48 H new ATOM 0 HZ2 LYS A 34 9.379 11.063 0.450 1.00 4.48 H new ATOM 0 HZ3 LYS A 34 9.191 9.383 0.608 1.00 4.48 H new ATOM 534 N ILE A 35 8.619 7.414 -4.309 1.00 1.35 N ATOM 535 CA ILE A 35 9.784 6.778 -4.871 1.00 1.63 C ATOM 536 C ILE A 35 11.053 7.607 -4.750 1.00 1.96 C ATOM 537 O ILE A 35 11.097 8.651 -4.101 1.00 2.64 O ATOM 538 CB ILE A 35 9.564 6.350 -6.336 1.00 2.12 C ATOM 539 CG1 ILE A 35 8.100 6.436 -6.752 1.00 2.74 C ATOM 540 CG2 ILE A 35 10.001 4.912 -6.469 1.00 2.59 C ATOM 541 CD1 ILE A 35 7.884 6.398 -8.247 1.00 3.76 C ATOM 0 H ILE A 35 8.153 6.830 -3.615 1.00 1.35 H new ATOM 0 HA ILE A 35 9.931 5.884 -4.265 1.00 1.63 H new ATOM 0 HB ILE A 35 10.137 7.022 -6.975 1.00 2.12 H new ATOM 0 HG12 ILE A 35 7.554 5.611 -6.295 1.00 2.74 H new ATOM 0 HG13 ILE A 35 7.674 7.358 -6.357 1.00 2.74 H new ATOM 0 HG21 ILE A 35 9.856 4.581 -7.498 1.00 2.59 H new ATOM 0 HG22 ILE A 35 11.055 4.826 -6.205 1.00 2.59 H new ATOM 0 HG23 ILE A 35 9.408 4.288 -5.801 1.00 2.59 H new ATOM 0 HD11 ILE A 35 6.818 6.464 -8.462 1.00 3.76 H new ATOM 0 HD12 ILE A 35 8.400 7.239 -8.711 1.00 3.76 H new ATOM 0 HD13 ILE A 35 8.278 5.464 -8.648 1.00 3.76 H new ATOM 553 N ASP A 36 12.095 7.083 -5.354 1.00 2.13 N ATOM 554 CA ASP A 36 13.423 7.641 -5.263 1.00 2.80 C ATOM 555 C ASP A 36 14.186 7.191 -6.476 1.00 3.12 C ATOM 556 O ASP A 36 14.804 7.985 -7.179 1.00 3.82 O ATOM 557 CB ASP A 36 14.119 7.132 -4.005 1.00 3.08 C ATOM 558 CG ASP A 36 15.319 7.974 -3.627 1.00 3.97 C ATOM 559 OD1 ASP A 36 15.124 9.095 -3.117 1.00 4.62 O ATOM 560 OD2 ASP A 36 16.463 7.519 -3.841 1.00 4.20 O ATOM 0 H ASP A 36 12.042 6.244 -5.931 1.00 2.13 H new ATOM 0 HA ASP A 36 13.376 8.729 -5.214 1.00 2.80 H new ATOM 0 HB2 ASP A 36 13.409 7.125 -3.178 1.00 3.08 H new ATOM 0 HB3 ASP A 36 14.437 6.101 -4.161 1.00 3.08 H new ATOM 565 N ILE A 37 14.084 5.882 -6.709 1.00 2.97 N ATOM 566 CA ILE A 37 14.700 5.214 -7.849 1.00 3.62 C ATOM 567 C ILE A 37 14.243 3.775 -7.938 1.00 3.68 C ATOM 568 O ILE A 37 14.836 2.967 -8.643 1.00 4.36 O ATOM 569 CB ILE A 37 16.221 5.156 -7.742 1.00 4.24 C ATOM 570 CG1 ILE A 37 16.583 4.936 -6.288 1.00 4.13 C ATOM 571 CG2 ILE A 37 16.900 6.384 -8.330 1.00 4.75 C ATOM 572 CD1 ILE A 37 17.910 4.240 -6.078 1.00 5.00 C ATOM 0 H ILE A 37 13.563 5.250 -6.101 1.00 2.97 H new ATOM 0 HA ILE A 37 14.401 5.797 -8.720 1.00 3.62 H new ATOM 0 HB ILE A 37 16.591 4.324 -8.341 1.00 4.24 H new ATOM 0 HG12 ILE A 37 16.607 5.901 -5.781 1.00 4.13 H new ATOM 0 HG13 ILE A 37 15.797 4.347 -5.815 1.00 4.13 H new ATOM 0 HG21 ILE A 37 17.981 6.287 -8.226 1.00 4.75 H new ATOM 0 HG22 ILE A 37 16.644 6.471 -9.386 1.00 4.75 H new ATOM 0 HG23 ILE A 37 16.563 7.275 -7.800 1.00 4.75 H new ATOM 0 HD11 ILE A 37 18.094 4.121 -5.010 1.00 5.00 H new ATOM 0 HD12 ILE A 37 17.886 3.259 -6.553 1.00 5.00 H new ATOM 0 HD13 ILE A 37 18.708 4.837 -6.519 1.00 5.00 H new ATOM 584 N GLY A 38 13.176 3.468 -7.247 1.00 3.22 N ATOM 585 CA GLY A 38 12.787 2.099 -7.087 1.00 3.64 C ATOM 586 C GLY A 38 11.504 2.022 -6.341 1.00 3.45 C ATOM 587 O GLY A 38 10.458 1.694 -6.892 1.00 4.13 O ATOM 0 H GLY A 38 12.567 4.146 -6.790 1.00 3.22 H new ATOM 0 HA2 GLY A 38 12.679 1.626 -8.063 1.00 3.64 H new ATOM 0 HA3 GLY A 38 13.563 1.552 -6.551 1.00 3.64 H new ATOM 591 N ASP A 39 11.605 2.421 -5.089 1.00 2.80 N ATOM 592 CA ASP A 39 10.500 2.427 -4.160 1.00 2.71 C ATOM 593 C ASP A 39 10.830 3.254 -2.973 1.00 2.33 C ATOM 594 O ASP A 39 11.767 2.959 -2.236 1.00 2.74 O ATOM 595 CB ASP A 39 10.132 1.045 -3.681 1.00 3.05 C ATOM 596 CG ASP A 39 9.382 0.214 -4.703 1.00 3.76 C ATOM 597 OD1 ASP A 39 8.213 0.536 -4.988 1.00 4.31 O ATOM 598 OD2 ASP A 39 9.958 -0.766 -5.217 1.00 4.14 O ATOM 0 H ASP A 39 12.478 2.757 -4.683 1.00 2.80 H new ATOM 0 HA ASP A 39 9.650 2.842 -4.702 1.00 2.71 H new ATOM 0 HB2 ASP A 39 11.042 0.517 -3.396 1.00 3.05 H new ATOM 0 HB3 ASP A 39 9.521 1.134 -2.783 1.00 3.05 H new ATOM 603 N VAL A 40 10.022 4.291 -2.851 1.00 1.99 N ATOM 604 CA VAL A 40 9.939 5.212 -1.718 1.00 2.05 C ATOM 605 C VAL A 40 11.238 5.888 -1.398 1.00 2.30 C ATOM 606 O VAL A 40 11.395 7.098 -1.522 1.00 2.96 O ATOM 607 CB VAL A 40 9.337 4.548 -0.449 1.00 1.94 C ATOM 608 CG1 VAL A 40 10.037 3.291 0.026 1.00 2.24 C ATOM 609 CG2 VAL A 40 9.288 5.531 0.677 1.00 2.34 C ATOM 0 H VAL A 40 9.359 4.534 -3.587 1.00 1.99 H new ATOM 0 HA VAL A 40 9.251 5.991 -2.046 1.00 2.05 H new ATOM 0 HB VAL A 40 8.338 4.236 -0.754 1.00 1.94 H new ATOM 0 HG11 VAL A 40 9.537 2.910 0.916 1.00 2.24 H new ATOM 0 HG12 VAL A 40 10.003 2.537 -0.760 1.00 2.24 H new ATOM 0 HG13 VAL A 40 11.076 3.521 0.264 1.00 2.24 H new ATOM 0 HG21 VAL A 40 8.864 5.052 1.560 1.00 2.34 H new ATOM 0 HG22 VAL A 40 10.297 5.878 0.901 1.00 2.34 H new ATOM 0 HG23 VAL A 40 8.667 6.380 0.392 1.00 2.34 H new ATOM 619 N THR A 41 12.140 5.083 -1.008 1.00 2.14 N ATOM 620 CA THR A 41 13.459 5.528 -0.582 1.00 2.64 C ATOM 621 C THR A 41 14.465 4.420 -0.711 1.00 2.56 C ATOM 622 O THR A 41 15.428 4.553 -1.463 1.00 2.86 O ATOM 623 CB THR A 41 13.451 6.092 0.862 1.00 3.16 C ATOM 624 OG1 THR A 41 12.522 7.179 0.955 1.00 3.46 O ATOM 625 CG2 THR A 41 14.835 6.574 1.275 1.00 3.83 C ATOM 0 H THR A 41 12.010 4.072 -0.964 1.00 2.14 H new ATOM 0 HA THR A 41 13.749 6.343 -1.245 1.00 2.64 H new ATOM 0 HB THR A 41 13.151 5.288 1.534 1.00 3.16 H new ATOM 0 HG1 THR A 41 12.520 7.530 1.870 1.00 3.46 H new ATOM 0 HG21 THR A 41 14.796 6.964 2.292 1.00 3.83 H new ATOM 0 HG22 THR A 41 15.538 5.742 1.232 1.00 3.83 H new ATOM 0 HG23 THR A 41 15.163 7.362 0.597 1.00 3.83 H new ATOM 633 N PRO A 42 14.274 3.299 -0.014 1.00 2.63 N ATOM 634 CA PRO A 42 15.220 2.225 -0.093 1.00 2.78 C ATOM 635 C PRO A 42 15.202 1.498 -1.433 1.00 2.23 C ATOM 636 O PRO A 42 15.888 0.486 -1.571 1.00 2.68 O ATOM 637 CB PRO A 42 14.833 1.277 1.048 1.00 3.58 C ATOM 638 CG PRO A 42 13.868 2.042 1.881 1.00 3.83 C ATOM 639 CD PRO A 42 13.209 3.010 0.948 1.00 3.17 C ATOM 0 HA PRO A 42 16.238 2.606 -0.005 1.00 2.78 H new ATOM 0 HB2 PRO A 42 14.382 0.362 0.664 1.00 3.58 H new ATOM 0 HB3 PRO A 42 15.707 0.982 1.629 1.00 3.58 H new ATOM 0 HG2 PRO A 42 13.135 1.379 2.340 1.00 3.83 H new ATOM 0 HG3 PRO A 42 14.377 2.564 2.691 1.00 3.83 H new ATOM 0 HD2 PRO A 42 12.333 2.576 0.465 1.00 3.17 H new ATOM 0 HD3 PRO A 42 12.875 3.909 1.466 1.00 3.17 H new ATOM 647 N ASP A 43 14.358 1.954 -2.393 1.00 1.68 N ATOM 648 CA ASP A 43 14.479 1.495 -3.783 1.00 2.02 C ATOM 649 C ASP A 43 13.765 0.168 -3.892 1.00 1.92 C ATOM 650 O ASP A 43 13.706 -0.485 -4.931 1.00 2.45 O ATOM 651 CB ASP A 43 15.964 1.421 -4.196 1.00 2.73 C ATOM 652 CG ASP A 43 16.232 0.586 -5.432 1.00 3.63 C ATOM 653 OD1 ASP A 43 15.810 1.010 -6.532 1.00 4.26 O ATOM 654 OD2 ASP A 43 16.829 -0.498 -5.306 1.00 4.00 O ATOM 0 H ASP A 43 13.606 2.623 -2.228 1.00 1.68 H new ATOM 0 HA ASP A 43 14.014 2.196 -4.476 1.00 2.02 H new ATOM 0 HB2 ASP A 43 16.330 2.433 -4.370 1.00 2.73 H new ATOM 0 HB3 ASP A 43 16.539 1.012 -3.365 1.00 2.73 H new ATOM 659 N GLY A 44 13.165 -0.172 -2.779 1.00 1.56 N ATOM 660 CA GLY A 44 12.345 -1.329 -2.693 1.00 1.72 C ATOM 661 C GLY A 44 12.021 -1.628 -1.264 1.00 1.52 C ATOM 662 O GLY A 44 12.478 -2.608 -0.713 1.00 2.01 O ATOM 0 H GLY A 44 13.239 0.356 -1.909 1.00 1.56 H new ATOM 0 HA2 GLY A 44 11.425 -1.174 -3.257 1.00 1.72 H new ATOM 0 HA3 GLY A 44 12.856 -2.180 -3.143 1.00 1.72 H new ATOM 666 N ARG A 45 11.317 -0.695 -0.657 1.00 1.08 N ATOM 667 CA ARG A 45 10.665 -0.892 0.625 1.00 1.04 C ATOM 668 C ARG A 45 9.267 -1.331 0.322 1.00 0.95 C ATOM 669 O ARG A 45 8.641 -2.128 1.012 1.00 1.30 O ATOM 670 CB ARG A 45 10.625 0.436 1.349 1.00 1.03 C ATOM 671 CG ARG A 45 9.861 0.435 2.659 1.00 1.37 C ATOM 672 CD ARG A 45 10.626 -0.256 3.778 1.00 1.78 C ATOM 673 NE ARG A 45 11.831 0.471 4.182 1.00 2.21 N ATOM 674 CZ ARG A 45 11.830 1.581 4.925 1.00 2.73 C ATOM 675 NH1 ARG A 45 10.689 2.137 5.313 1.00 3.14 N ATOM 676 NH2 ARG A 45 12.985 2.128 5.280 1.00 3.34 N ATOM 0 H ARG A 45 11.178 0.238 -1.046 1.00 1.08 H new ATOM 0 HA ARG A 45 11.185 -1.624 1.242 1.00 1.04 H new ATOM 0 HB2 ARG A 45 11.648 0.756 1.544 1.00 1.03 H new ATOM 0 HB3 ARG A 45 10.179 1.179 0.688 1.00 1.03 H new ATOM 0 HG2 ARG A 45 9.645 1.463 2.951 1.00 1.37 H new ATOM 0 HG3 ARG A 45 8.902 -0.064 2.517 1.00 1.37 H new ATOM 0 HD2 ARG A 45 9.971 -0.370 4.642 1.00 1.78 H new ATOM 0 HD3 ARG A 45 10.905 -1.259 3.454 1.00 1.78 H new ATOM 0 HE ARG A 45 12.732 0.105 3.875 1.00 2.21 H new ATOM 0 HH11 ARG A 45 9.799 1.717 5.044 1.00 3.14 H new ATOM 0 HH12 ARG A 45 10.702 2.985 5.880 1.00 3.14 H new ATOM 0 HH21 ARG A 45 13.863 1.701 4.986 1.00 3.34 H new ATOM 0 HH22 ARG A 45 12.995 2.976 5.847 1.00 3.34 H new ATOM 690 N PHE A 46 8.823 -0.751 -0.756 1.00 0.77 N ATOM 691 CA PHE A 46 7.559 -1.035 -1.364 1.00 0.81 C ATOM 692 C PHE A 46 7.687 -2.191 -2.352 1.00 0.98 C ATOM 693 O PHE A 46 8.762 -2.436 -2.897 1.00 1.61 O ATOM 694 CB PHE A 46 7.144 0.193 -2.161 1.00 1.33 C ATOM 695 CG PHE A 46 6.454 1.300 -1.436 1.00 1.09 C ATOM 696 CD1 PHE A 46 5.150 1.191 -0.983 1.00 1.28 C ATOM 697 CD2 PHE A 46 7.110 2.496 -1.297 1.00 1.27 C ATOM 698 CE1 PHE A 46 4.524 2.264 -0.379 1.00 1.77 C ATOM 699 CE2 PHE A 46 6.489 3.581 -0.710 1.00 1.79 C ATOM 700 CZ PHE A 46 5.194 3.463 -0.244 1.00 2.07 C ATOM 0 H PHE A 46 9.356 -0.038 -1.254 1.00 0.77 H new ATOM 0 HA PHE A 46 6.838 -1.293 -0.589 1.00 0.81 H new ATOM 0 HB2 PHE A 46 8.038 0.606 -2.627 1.00 1.33 H new ATOM 0 HB3 PHE A 46 6.488 -0.138 -2.967 1.00 1.33 H new ATOM 0 HD1 PHE A 46 4.618 0.259 -1.103 1.00 1.28 H new ATOM 0 HD2 PHE A 46 8.126 2.591 -1.651 1.00 1.27 H new ATOM 0 HE1 PHE A 46 3.513 2.165 -0.013 1.00 1.77 H new ATOM 0 HE2 PHE A 46 7.015 4.520 -0.616 1.00 1.79 H new ATOM 0 HZ PHE A 46 4.708 4.306 0.224 1.00 2.07 H new ATOM 710 N SER A 47 6.595 -2.906 -2.547 1.00 0.83 N ATOM 711 CA SER A 47 6.420 -3.796 -3.683 1.00 1.07 C ATOM 712 C SER A 47 4.926 -3.914 -3.950 1.00 1.07 C ATOM 713 O SER A 47 4.312 -4.952 -3.711 1.00 1.22 O ATOM 714 CB SER A 47 7.043 -5.171 -3.418 1.00 1.34 C ATOM 715 OG SER A 47 8.435 -5.057 -3.173 1.00 1.91 O ATOM 0 H SER A 47 5.795 -2.886 -1.915 1.00 0.83 H new ATOM 0 HA SER A 47 6.930 -3.390 -4.557 1.00 1.07 H new ATOM 0 HB2 SER A 47 6.556 -5.636 -2.561 1.00 1.34 H new ATOM 0 HB3 SER A 47 6.873 -5.823 -4.275 1.00 1.34 H new ATOM 0 HG SER A 47 8.740 -4.162 -3.430 1.00 1.91 H new ATOM 721 N ILE A 48 4.343 -2.813 -4.410 1.00 1.27 N ATOM 722 CA ILE A 48 2.894 -2.679 -4.489 1.00 1.50 C ATOM 723 C ILE A 48 2.288 -3.575 -5.566 1.00 1.43 C ATOM 724 O ILE A 48 2.675 -3.537 -6.737 1.00 1.75 O ATOM 725 CB ILE A 48 2.439 -1.203 -4.723 1.00 2.21 C ATOM 726 CG1 ILE A 48 2.670 -0.739 -6.164 1.00 2.84 C ATOM 727 CG2 ILE A 48 3.161 -0.262 -3.775 1.00 2.84 C ATOM 728 CD1 ILE A 48 4.114 -0.795 -6.592 1.00 3.19 C ATOM 0 H ILE A 48 4.857 -1.994 -4.736 1.00 1.27 H new ATOM 0 HA ILE A 48 2.523 -3.002 -3.516 1.00 1.50 H new ATOM 0 HB ILE A 48 1.367 -1.177 -4.528 1.00 2.21 H new ATOM 0 HG12 ILE A 48 2.076 -1.359 -6.836 1.00 2.84 H new ATOM 0 HG13 ILE A 48 2.308 0.284 -6.270 1.00 2.84 H new ATOM 0 HG21 ILE A 48 2.829 0.761 -3.955 1.00 2.84 H new ATOM 0 HG22 ILE A 48 2.937 -0.540 -2.745 1.00 2.84 H new ATOM 0 HG23 ILE A 48 4.236 -0.330 -3.943 1.00 2.84 H new ATOM 0 HD11 ILE A 48 4.201 -0.452 -7.623 1.00 3.19 H new ATOM 0 HD12 ILE A 48 4.711 -0.153 -5.944 1.00 3.19 H new ATOM 0 HD13 ILE A 48 4.476 -1.821 -6.519 1.00 3.19 H new ATOM 740 N ASP A 49 1.376 -4.422 -5.141 1.00 1.31 N ATOM 741 CA ASP A 49 0.480 -5.100 -6.069 1.00 1.69 C ATOM 742 C ASP A 49 -0.805 -5.540 -5.374 1.00 1.64 C ATOM 743 O ASP A 49 -0.817 -5.962 -4.219 1.00 1.41 O ATOM 744 CB ASP A 49 1.164 -6.313 -6.724 1.00 2.12 C ATOM 745 CG ASP A 49 1.552 -7.404 -5.745 1.00 2.77 C ATOM 746 OD1 ASP A 49 0.695 -8.258 -5.428 1.00 3.22 O ATOM 747 OD2 ASP A 49 2.703 -7.396 -5.259 1.00 3.31 O ATOM 0 H ASP A 49 1.231 -4.661 -4.160 1.00 1.31 H new ATOM 0 HA ASP A 49 0.226 -4.384 -6.850 1.00 1.69 H new ATOM 0 HB2 ASP A 49 0.495 -6.733 -7.474 1.00 2.12 H new ATOM 0 HB3 ASP A 49 2.058 -5.974 -7.248 1.00 2.12 H new ATOM 752 N THR A 50 -1.891 -5.353 -6.102 1.00 2.02 N ATOM 753 CA THR A 50 -3.215 -5.881 -5.787 1.00 2.18 C ATOM 754 C THR A 50 -3.241 -7.342 -5.314 1.00 2.22 C ATOM 755 O THR A 50 -3.881 -7.651 -4.317 1.00 2.15 O ATOM 756 CB THR A 50 -4.131 -5.750 -7.015 1.00 2.76 C ATOM 757 OG1 THR A 50 -3.459 -6.248 -8.183 1.00 3.22 O ATOM 758 CG2 THR A 50 -4.532 -4.304 -7.245 1.00 3.25 C ATOM 0 H THR A 50 -1.879 -4.808 -6.964 1.00 2.02 H new ATOM 0 HA THR A 50 -3.565 -5.281 -4.947 1.00 2.18 H new ATOM 0 HB THR A 50 -5.031 -6.336 -6.828 1.00 2.76 H new ATOM 0 HG1 THR A 50 -4.049 -6.163 -8.961 1.00 3.22 H new ATOM 0 HG21 THR A 50 -5.179 -4.241 -8.120 1.00 3.25 H new ATOM 0 HG22 THR A 50 -5.065 -3.931 -6.371 1.00 3.25 H new ATOM 0 HG23 THR A 50 -3.639 -3.701 -7.410 1.00 3.25 H new ATOM 766 N LEU A 51 -2.518 -8.211 -6.022 1.00 2.53 N ATOM 767 CA LEU A 51 -2.879 -9.637 -6.133 1.00 2.91 C ATOM 768 C LEU A 51 -3.079 -10.385 -4.802 1.00 2.86 C ATOM 769 O LEU A 51 -3.987 -11.215 -4.702 1.00 3.11 O ATOM 770 CB LEU A 51 -1.815 -10.360 -6.964 1.00 3.32 C ATOM 771 CG LEU A 51 -2.129 -11.817 -7.313 1.00 3.88 C ATOM 772 CD1 LEU A 51 -3.380 -11.899 -8.173 1.00 4.31 C ATOM 773 CD2 LEU A 51 -0.947 -12.457 -8.027 1.00 4.45 C ATOM 0 H LEU A 51 -1.673 -7.956 -6.532 1.00 2.53 H new ATOM 0 HA LEU A 51 -3.858 -9.648 -6.613 1.00 2.91 H new ATOM 0 HB2 LEU A 51 -1.665 -9.807 -7.891 1.00 3.32 H new ATOM 0 HB3 LEU A 51 -0.871 -10.330 -6.419 1.00 3.32 H new ATOM 0 HG LEU A 51 -2.311 -12.364 -6.388 1.00 3.88 H new ATOM 0 HD11 LEU A 51 -3.589 -12.942 -8.412 1.00 4.31 H new ATOM 0 HD12 LEU A 51 -4.224 -11.475 -7.629 1.00 4.31 H new ATOM 0 HD13 LEU A 51 -3.225 -11.339 -9.095 1.00 4.31 H new ATOM 0 HD21 LEU A 51 -1.185 -13.493 -8.269 1.00 4.45 H new ATOM 0 HD22 LEU A 51 -0.737 -11.909 -8.946 1.00 4.45 H new ATOM 0 HD23 LEU A 51 -0.071 -12.428 -7.379 1.00 4.45 H new ATOM 785 N ARG A 52 -2.257 -10.124 -3.795 1.00 2.70 N ATOM 786 CA ARG A 52 -2.400 -10.825 -2.511 1.00 2.89 C ATOM 787 C ARG A 52 -3.754 -10.488 -1.882 1.00 2.74 C ATOM 788 O ARG A 52 -4.559 -11.362 -1.553 1.00 3.03 O ATOM 789 CB ARG A 52 -1.266 -10.462 -1.545 1.00 3.01 C ATOM 790 CG ARG A 52 0.057 -10.150 -2.229 1.00 3.73 C ATOM 791 CD ARG A 52 0.499 -11.257 -3.169 1.00 4.23 C ATOM 792 NE ARG A 52 1.074 -10.700 -4.388 1.00 4.78 N ATOM 793 CZ ARG A 52 1.575 -11.419 -5.384 1.00 5.52 C ATOM 794 NH1 ARG A 52 1.565 -12.747 -5.336 1.00 5.84 N ATOM 795 NH2 ARG A 52 2.066 -10.798 -6.444 1.00 6.26 N ATOM 0 H ARG A 52 -1.495 -9.446 -3.832 1.00 2.70 H new ATOM 0 HA ARG A 52 -2.345 -11.897 -2.703 1.00 2.89 H new ATOM 0 HB2 ARG A 52 -1.570 -9.598 -0.954 1.00 3.01 H new ATOM 0 HB3 ARG A 52 -1.117 -11.288 -0.850 1.00 3.01 H new ATOM 0 HG2 ARG A 52 -0.037 -9.219 -2.788 1.00 3.73 H new ATOM 0 HG3 ARG A 52 0.825 -9.992 -1.472 1.00 3.73 H new ATOM 0 HD2 ARG A 52 1.233 -11.891 -2.672 1.00 4.23 H new ATOM 0 HD3 ARG A 52 -0.352 -11.890 -3.419 1.00 4.23 H new ATOM 0 HE ARG A 52 1.092 -9.684 -4.482 1.00 4.78 H new ATOM 0 HH11 ARG A 52 1.169 -13.225 -4.527 1.00 5.84 H new ATOM 0 HH12 ARG A 52 1.953 -13.288 -6.108 1.00 5.84 H new ATOM 0 HH21 ARG A 52 2.056 -9.779 -6.488 1.00 6.26 H new ATOM 0 HH22 ARG A 52 2.454 -11.338 -7.217 1.00 6.26 H new ATOM 809 N CYS A 53 -3.944 -9.197 -1.695 1.00 2.45 N ATOM 810 CA CYS A 53 -5.191 -8.598 -1.244 1.00 2.49 C ATOM 811 C CYS A 53 -6.281 -8.803 -2.310 1.00 2.65 C ATOM 812 O CYS A 53 -5.960 -9.194 -3.423 1.00 2.79 O ATOM 813 CB CYS A 53 -4.992 -7.129 -0.894 1.00 2.60 C ATOM 814 SG CYS A 53 -6.415 -6.382 -0.082 1.00 3.04 S ATOM 0 H CYS A 53 -3.209 -8.509 -1.858 1.00 2.45 H new ATOM 0 HA CYS A 53 -5.521 -9.094 -0.331 1.00 2.49 H new ATOM 0 HB2 CYS A 53 -4.122 -7.034 -0.244 1.00 2.60 H new ATOM 0 HB3 CYS A 53 -4.771 -6.574 -1.806 1.00 2.60 H new ATOM 0 HG CYS A 53 -6.159 -5.135 0.182 1.00 3.04 H new ATOM 819 N VAL A 54 -7.553 -8.545 -1.956 1.00 2.91 N ATOM 820 CA VAL A 54 -8.762 -9.065 -2.648 1.00 3.32 C ATOM 821 C VAL A 54 -8.931 -10.552 -2.362 1.00 3.50 C ATOM 822 O VAL A 54 -9.578 -11.305 -3.092 1.00 4.01 O ATOM 823 CB VAL A 54 -8.829 -8.782 -4.195 1.00 3.67 C ATOM 824 CG1 VAL A 54 -8.323 -7.387 -4.530 1.00 4.32 C ATOM 825 CG2 VAL A 54 -8.111 -9.835 -5.043 1.00 3.77 C ATOM 0 H VAL A 54 -7.782 -7.952 -1.158 1.00 2.91 H new ATOM 0 HA VAL A 54 -9.596 -8.500 -2.231 1.00 3.32 H new ATOM 0 HB VAL A 54 -9.885 -8.844 -4.456 1.00 3.67 H new ATOM 0 HG11 VAL A 54 -8.384 -7.227 -5.606 1.00 4.32 H new ATOM 0 HG12 VAL A 54 -8.935 -6.645 -4.017 1.00 4.32 H new ATOM 0 HG13 VAL A 54 -7.287 -7.288 -4.207 1.00 4.32 H new ATOM 0 HG21 VAL A 54 -8.199 -9.574 -6.098 1.00 3.77 H new ATOM 0 HG22 VAL A 54 -7.058 -9.870 -4.764 1.00 3.77 H new ATOM 0 HG23 VAL A 54 -8.564 -10.811 -4.871 1.00 3.77 H new ATOM 835 N GLY A 55 -8.396 -10.936 -1.216 1.00 3.31 N ATOM 836 CA GLY A 55 -8.447 -12.303 -0.781 1.00 3.81 C ATOM 837 C GLY A 55 -9.329 -12.505 0.443 1.00 3.97 C ATOM 838 O GLY A 55 -8.827 -12.883 1.505 1.00 4.19 O ATOM 0 H GLY A 55 -7.919 -10.306 -0.571 1.00 3.31 H new ATOM 0 HA2 GLY A 55 -8.818 -12.924 -1.596 1.00 3.81 H new ATOM 0 HA3 GLY A 55 -7.437 -12.644 -0.555 1.00 3.81 H new ATOM 842 N GLY A 56 -10.646 -12.271 0.305 1.00 4.09 N ATOM 843 CA GLY A 56 -11.554 -12.608 1.397 1.00 4.39 C ATOM 844 C GLY A 56 -11.331 -11.833 2.690 1.00 4.05 C ATOM 845 O GLY A 56 -11.118 -12.447 3.737 1.00 4.42 O ATOM 0 H GLY A 56 -11.086 -11.865 -0.521 1.00 4.09 H new ATOM 0 HA2 GLY A 56 -12.577 -12.438 1.063 1.00 4.39 H new ATOM 0 HA3 GLY A 56 -11.461 -13.673 1.610 1.00 4.39 H new ATOM 849 N CYS A 57 -11.386 -10.496 2.656 1.00 3.52 N ATOM 850 CA CYS A 57 -10.811 -9.701 3.742 1.00 3.24 C ATOM 851 C CYS A 57 -11.784 -8.599 4.152 1.00 3.09 C ATOM 852 O CYS A 57 -11.847 -8.217 5.315 1.00 3.16 O ATOM 853 CB CYS A 57 -9.629 -8.864 3.259 1.00 2.99 C ATOM 854 SG CYS A 57 -8.679 -9.573 1.913 1.00 3.26 S ATOM 0 H CYS A 57 -11.813 -9.954 1.905 1.00 3.52 H new ATOM 0 HA CYS A 57 -10.558 -10.419 4.522 1.00 3.24 H new ATOM 0 HB2 CYS A 57 -10.001 -7.889 2.944 1.00 2.99 H new ATOM 0 HB3 CYS A 57 -8.960 -8.692 4.102 1.00 2.99 H new ATOM 0 HG CYS A 57 -7.709 -8.768 1.595 1.00 3.26 H new ATOM 859 N ALA A 58 -12.535 -8.114 3.161 1.00 3.13 N ATOM 860 CA ALA A 58 -13.223 -6.821 3.207 1.00 3.16 C ATOM 861 C ALA A 58 -14.038 -6.531 4.471 1.00 3.34 C ATOM 862 O ALA A 58 -14.236 -5.358 4.793 1.00 3.37 O ATOM 863 CB ALA A 58 -14.120 -6.682 1.986 1.00 3.64 C ATOM 0 H ALA A 58 -12.685 -8.618 2.287 1.00 3.13 H new ATOM 0 HA ALA A 58 -12.422 -6.082 3.218 1.00 3.16 H new ATOM 0 HB1 ALA A 58 -14.633 -5.721 2.019 1.00 3.64 H new ATOM 0 HB2 ALA A 58 -13.515 -6.740 1.081 1.00 3.64 H new ATOM 0 HB3 ALA A 58 -14.856 -7.486 1.982 1.00 3.64 H new ATOM 869 N LEU A 59 -14.562 -7.532 5.182 1.00 3.64 N ATOM 870 CA LEU A 59 -15.261 -7.205 6.426 1.00 3.95 C ATOM 871 C LEU A 59 -14.286 -6.826 7.556 1.00 3.73 C ATOM 872 O LEU A 59 -14.692 -6.630 8.703 1.00 4.11 O ATOM 873 CB LEU A 59 -16.162 -8.374 6.854 1.00 4.52 C ATOM 874 CG LEU A 59 -15.560 -9.781 6.713 1.00 4.95 C ATOM 875 CD1 LEU A 59 -14.420 -10.006 7.697 1.00 5.44 C ATOM 876 CD2 LEU A 59 -16.637 -10.837 6.903 1.00 5.35 C ATOM 0 H LEU A 59 -14.522 -8.521 4.937 1.00 3.64 H new ATOM 0 HA LEU A 59 -15.882 -6.330 6.233 1.00 3.95 H new ATOM 0 HB2 LEU A 59 -16.445 -8.225 7.896 1.00 4.52 H new ATOM 0 HB3 LEU A 59 -17.079 -8.333 6.266 1.00 4.52 H new ATOM 0 HG LEU A 59 -15.150 -9.866 5.707 1.00 4.95 H new ATOM 0 HD11 LEU A 59 -14.020 -11.012 7.567 1.00 5.44 H new ATOM 0 HD12 LEU A 59 -13.632 -9.276 7.514 1.00 5.44 H new ATOM 0 HD13 LEU A 59 -14.791 -9.892 8.716 1.00 5.44 H new ATOM 0 HD21 LEU A 59 -16.196 -11.829 6.800 1.00 5.35 H new ATOM 0 HD22 LEU A 59 -17.075 -10.735 7.896 1.00 5.35 H new ATOM 0 HD23 LEU A 59 -17.413 -10.705 6.149 1.00 5.35 H new ATOM 888 N ALA A 60 -13.004 -6.745 7.228 1.00 3.22 N ATOM 889 CA ALA A 60 -12.018 -6.015 8.009 1.00 3.14 C ATOM 890 C ALA A 60 -11.427 -4.923 7.130 1.00 2.75 C ATOM 891 O ALA A 60 -11.512 -5.029 5.905 1.00 2.52 O ATOM 892 CB ALA A 60 -10.931 -6.959 8.501 1.00 3.17 C ATOM 0 H ALA A 60 -12.615 -7.192 6.398 1.00 3.22 H new ATOM 0 HA ALA A 60 -12.488 -5.567 8.885 1.00 3.14 H new ATOM 0 HB1 ALA A 60 -10.200 -6.399 9.084 1.00 3.17 H new ATOM 0 HB2 ALA A 60 -11.377 -7.733 9.125 1.00 3.17 H new ATOM 0 HB3 ALA A 60 -10.437 -7.421 7.647 1.00 3.17 H new ATOM 898 N PRO A 61 -10.819 -3.866 7.681 1.00 2.94 N ATOM 899 CA PRO A 61 -9.916 -3.059 6.874 1.00 2.76 C ATOM 900 C PRO A 61 -8.571 -3.774 6.726 1.00 2.12 C ATOM 901 O PRO A 61 -7.889 -4.043 7.718 1.00 2.13 O ATOM 902 CB PRO A 61 -9.771 -1.777 7.694 1.00 3.40 C ATOM 903 CG PRO A 61 -10.037 -2.183 9.110 1.00 3.83 C ATOM 904 CD PRO A 61 -10.965 -3.373 9.060 1.00 3.56 C ATOM 0 HA PRO A 61 -10.276 -2.873 5.862 1.00 2.76 H new ATOM 0 HB2 PRO A 61 -8.773 -1.352 7.587 1.00 3.40 H new ATOM 0 HB3 PRO A 61 -10.478 -1.016 7.363 1.00 3.40 H new ATOM 0 HG2 PRO A 61 -9.108 -2.439 9.619 1.00 3.83 H new ATOM 0 HG3 PRO A 61 -10.490 -1.363 9.668 1.00 3.83 H new ATOM 0 HD2 PRO A 61 -10.683 -4.132 9.789 1.00 3.56 H new ATOM 0 HD3 PRO A 61 -11.994 -3.088 9.277 1.00 3.56 H new ATOM 912 N ILE A 62 -8.185 -4.077 5.499 1.00 1.88 N ATOM 913 CA ILE A 62 -6.893 -4.693 5.238 1.00 1.44 C ATOM 914 C ILE A 62 -5.953 -3.739 4.518 1.00 1.43 C ATOM 915 O ILE A 62 -6.358 -3.083 3.557 1.00 1.92 O ATOM 916 CB ILE A 62 -7.049 -5.998 4.427 1.00 1.76 C ATOM 917 CG1 ILE A 62 -7.831 -7.028 5.247 1.00 2.26 C ATOM 918 CG2 ILE A 62 -5.693 -6.559 4.017 1.00 2.41 C ATOM 919 CD1 ILE A 62 -7.144 -7.446 6.533 1.00 2.69 C ATOM 0 H ILE A 62 -8.748 -3.907 4.666 1.00 1.88 H new ATOM 0 HA ILE A 62 -6.455 -4.936 6.206 1.00 1.44 H new ATOM 0 HB ILE A 62 -7.602 -5.772 3.515 1.00 1.76 H new ATOM 0 HG12 ILE A 62 -8.811 -6.616 5.488 1.00 2.26 H new ATOM 0 HG13 ILE A 62 -7.999 -7.913 4.633 1.00 2.26 H new ATOM 0 HG21 ILE A 62 -5.836 -7.477 3.448 1.00 2.41 H new ATOM 0 HG22 ILE A 62 -5.168 -5.829 3.401 1.00 2.41 H new ATOM 0 HG23 ILE A 62 -5.103 -6.773 4.908 1.00 2.41 H new ATOM 0 HD11 ILE A 62 -7.762 -8.177 7.055 1.00 2.69 H new ATOM 0 HD12 ILE A 62 -6.176 -7.889 6.301 1.00 2.69 H new ATOM 0 HD13 ILE A 62 -7.000 -6.573 7.169 1.00 2.69 H new ATOM 931 N VAL A 63 -4.708 -3.653 4.970 1.00 1.10 N ATOM 932 CA VAL A 63 -3.666 -3.056 4.160 1.00 1.04 C ATOM 933 C VAL A 63 -2.437 -3.937 4.276 1.00 0.79 C ATOM 934 O VAL A 63 -2.000 -4.227 5.365 1.00 0.90 O ATOM 935 CB VAL A 63 -3.325 -1.616 4.605 1.00 1.33 C ATOM 936 CG1 VAL A 63 -2.454 -0.941 3.565 1.00 1.73 C ATOM 937 CG2 VAL A 63 -4.584 -0.794 4.855 1.00 1.87 C ATOM 0 H VAL A 63 -4.402 -3.987 5.884 1.00 1.10 H new ATOM 0 HA VAL A 63 -4.014 -2.988 3.129 1.00 1.04 H new ATOM 0 HB VAL A 63 -2.777 -1.677 5.545 1.00 1.33 H new ATOM 0 HG11 VAL A 63 -2.220 0.073 3.889 1.00 1.73 H new ATOM 0 HG12 VAL A 63 -1.530 -1.505 3.443 1.00 1.73 H new ATOM 0 HG13 VAL A 63 -2.985 -0.904 2.614 1.00 1.73 H new ATOM 0 HG21 VAL A 63 -4.305 0.213 5.166 1.00 1.87 H new ATOM 0 HG22 VAL A 63 -5.172 -0.741 3.939 1.00 1.87 H new ATOM 0 HG23 VAL A 63 -5.176 -1.265 5.639 1.00 1.87 H new ATOM 947 N MET A 64 -1.894 -4.442 3.197 1.00 0.71 N ATOM 948 CA MET A 64 -0.779 -5.337 3.363 1.00 0.62 C ATOM 949 C MET A 64 0.482 -4.751 2.791 1.00 0.58 C ATOM 950 O MET A 64 0.455 -4.097 1.762 1.00 0.71 O ATOM 951 CB MET A 64 -1.073 -6.686 2.721 1.00 0.74 C ATOM 952 CG MET A 64 -0.014 -7.715 3.040 1.00 0.74 C ATOM 953 SD MET A 64 -0.227 -9.254 2.132 1.00 0.93 S ATOM 954 CE MET A 64 -1.862 -9.727 2.683 1.00 1.65 C ATOM 0 H MET A 64 -2.188 -4.261 2.237 1.00 0.71 H new ATOM 0 HA MET A 64 -0.629 -5.483 4.433 1.00 0.62 H new ATOM 0 HB2 MET A 64 -2.042 -7.046 3.066 1.00 0.74 H new ATOM 0 HB3 MET A 64 -1.144 -6.564 1.640 1.00 0.74 H new ATOM 0 HG2 MET A 64 0.968 -7.299 2.813 1.00 0.74 H new ATOM 0 HG3 MET A 64 -0.031 -7.926 4.109 1.00 0.74 H new ATOM 0 HE1 MET A 64 -2.083 -10.738 2.340 1.00 1.65 H new ATOM 0 HE2 MET A 64 -1.902 -9.696 3.772 1.00 1.65 H new ATOM 0 HE3 MET A 64 -2.598 -9.036 2.273 1.00 1.65 H new ATOM 964 N VAL A 65 1.566 -4.919 3.517 1.00 0.53 N ATOM 965 CA VAL A 65 2.893 -4.844 2.949 1.00 0.52 C ATOM 966 C VAL A 65 3.603 -6.127 3.291 1.00 0.54 C ATOM 967 O VAL A 65 3.827 -6.394 4.459 1.00 0.60 O ATOM 968 CB VAL A 65 3.722 -3.668 3.498 1.00 0.61 C ATOM 969 CG1 VAL A 65 3.525 -2.409 2.687 1.00 0.76 C ATOM 970 CG2 VAL A 65 3.368 -3.416 4.938 1.00 0.74 C ATOM 0 H VAL A 65 1.551 -5.112 4.519 1.00 0.53 H new ATOM 0 HA VAL A 65 2.792 -4.690 1.875 1.00 0.52 H new ATOM 0 HB VAL A 65 4.774 -3.944 3.424 1.00 0.61 H new ATOM 0 HG11 VAL A 65 4.128 -1.606 3.110 1.00 0.76 H new ATOM 0 HG12 VAL A 65 3.831 -2.589 1.656 1.00 0.76 H new ATOM 0 HG13 VAL A 65 2.473 -2.123 2.709 1.00 0.76 H new ATOM 0 HG21 VAL A 65 3.959 -2.583 5.318 1.00 0.74 H new ATOM 0 HG22 VAL A 65 2.308 -3.174 5.015 1.00 0.74 H new ATOM 0 HG23 VAL A 65 3.580 -4.309 5.526 1.00 0.74 H new ATOM 980 N GLY A 66 3.942 -6.911 2.294 1.00 0.58 N ATOM 981 CA GLY A 66 4.610 -8.160 2.525 1.00 0.69 C ATOM 982 C GLY A 66 3.971 -8.965 3.625 1.00 0.75 C ATOM 983 O GLY A 66 2.755 -8.909 3.876 1.00 1.10 O ATOM 0 H GLY A 66 3.763 -6.700 1.312 1.00 0.58 H new ATOM 0 HA2 GLY A 66 4.608 -8.744 1.605 1.00 0.69 H new ATOM 0 HA3 GLY A 66 5.653 -7.968 2.779 1.00 0.69 H new ATOM 987 N GLU A 67 4.824 -9.628 4.338 1.00 0.91 N ATOM 988 CA GLU A 67 4.434 -10.403 5.500 1.00 1.04 C ATOM 989 C GLU A 67 4.322 -9.482 6.711 1.00 1.02 C ATOM 990 O GLU A 67 4.495 -9.905 7.855 1.00 1.22 O ATOM 991 CB GLU A 67 5.447 -11.529 5.775 1.00 1.30 C ATOM 992 CG GLU A 67 6.883 -11.056 5.994 1.00 1.80 C ATOM 993 CD GLU A 67 7.577 -10.633 4.712 1.00 2.46 C ATOM 994 OE1 GLU A 67 8.150 -11.501 4.022 1.00 2.99 O ATOM 995 OE2 GLU A 67 7.553 -9.428 4.393 1.00 3.01 O ATOM 0 H GLU A 67 5.824 -9.655 4.138 1.00 0.91 H new ATOM 0 HA GLU A 67 3.466 -10.864 5.306 1.00 1.04 H new ATOM 0 HB2 GLU A 67 5.123 -12.083 6.656 1.00 1.30 H new ATOM 0 HB3 GLU A 67 5.432 -12.225 4.937 1.00 1.30 H new ATOM 0 HG2 GLU A 67 6.880 -10.218 6.691 1.00 1.80 H new ATOM 0 HG3 GLU A 67 7.455 -11.857 6.461 1.00 1.80 H new ATOM 1002 N LYS A 68 4.018 -8.211 6.449 1.00 0.86 N ATOM 1003 CA LYS A 68 3.950 -7.218 7.503 1.00 0.93 C ATOM 1004 C LYS A 68 2.506 -6.834 7.786 1.00 0.87 C ATOM 1005 O LYS A 68 2.197 -6.396 8.890 1.00 1.06 O ATOM 1006 CB LYS A 68 4.758 -5.962 7.139 1.00 0.94 C ATOM 1007 CG LYS A 68 6.195 -6.224 6.694 1.00 1.04 C ATOM 1008 CD LYS A 68 6.963 -7.049 7.718 1.00 1.33 C ATOM 1009 CE LYS A 68 7.080 -6.332 9.058 1.00 1.94 C ATOM 1010 NZ LYS A 68 7.851 -5.067 8.948 1.00 2.62 N ATOM 0 H LYS A 68 3.816 -7.852 5.516 1.00 0.86 H new ATOM 0 HA LYS A 68 4.384 -7.661 8.399 1.00 0.93 H new ATOM 0 HB2 LYS A 68 4.238 -5.432 6.341 1.00 0.94 H new ATOM 0 HB3 LYS A 68 4.777 -5.298 8.003 1.00 0.94 H new ATOM 0 HG2 LYS A 68 6.190 -6.746 5.737 1.00 1.04 H new ATOM 0 HG3 LYS A 68 6.705 -5.274 6.536 1.00 1.04 H new ATOM 0 HD2 LYS A 68 6.462 -8.006 7.862 1.00 1.33 H new ATOM 0 HD3 LYS A 68 7.960 -7.266 7.335 1.00 1.33 H new ATOM 0 HE2 LYS A 68 6.083 -6.116 9.442 1.00 1.94 H new ATOM 0 HE3 LYS A 68 7.564 -6.990 9.780 1.00 1.94 H new ATOM 0 HZ1 LYS A 68 8.552 -5.020 9.715 1.00 2.62 H new ATOM 0 HZ2 LYS A 68 8.339 -5.037 8.030 1.00 2.62 H new ATOM 0 HZ3 LYS A 68 7.202 -4.258 9.022 1.00 2.62 H new ATOM 1024 N VAL A 69 1.638 -7.027 6.778 1.00 0.69 N ATOM 1025 CA VAL A 69 0.197 -6.677 6.862 1.00 0.67 C ATOM 1026 C VAL A 69 -0.083 -5.423 7.720 1.00 0.75 C ATOM 1027 O VAL A 69 -0.352 -5.508 8.919 1.00 0.98 O ATOM 1028 CB VAL A 69 -0.678 -7.864 7.352 1.00 0.77 C ATOM 1029 CG1 VAL A 69 -0.785 -8.924 6.268 1.00 1.44 C ATOM 1030 CG2 VAL A 69 -0.141 -8.483 8.638 1.00 1.51 C ATOM 0 H VAL A 69 1.908 -7.429 5.880 1.00 0.69 H new ATOM 0 HA VAL A 69 -0.087 -6.440 5.837 1.00 0.67 H new ATOM 0 HB VAL A 69 -1.669 -7.466 7.569 1.00 0.77 H new ATOM 0 HG11 VAL A 69 -1.401 -9.749 6.626 1.00 1.44 H new ATOM 0 HG12 VAL A 69 -1.241 -8.490 5.378 1.00 1.44 H new ATOM 0 HG13 VAL A 69 0.210 -9.294 6.022 1.00 1.44 H new ATOM 0 HG21 VAL A 69 -0.785 -9.308 8.941 1.00 1.51 H new ATOM 0 HG22 VAL A 69 0.869 -8.855 8.468 1.00 1.51 H new ATOM 0 HG23 VAL A 69 -0.123 -7.729 9.425 1.00 1.51 H new ATOM 1040 N TYR A 70 -0.052 -4.263 7.079 1.00 0.69 N ATOM 1041 CA TYR A 70 -0.147 -2.983 7.776 1.00 0.82 C ATOM 1042 C TYR A 70 -1.540 -2.355 7.748 1.00 0.90 C ATOM 1043 O TYR A 70 -2.563 -2.968 7.387 1.00 0.92 O ATOM 1044 CB TYR A 70 0.838 -1.991 7.164 1.00 0.80 C ATOM 1045 CG TYR A 70 2.241 -2.164 7.679 1.00 0.85 C ATOM 1046 CD1 TYR A 70 2.575 -3.253 8.452 1.00 1.34 C ATOM 1047 CD2 TYR A 70 3.226 -1.232 7.403 1.00 1.00 C ATOM 1048 CE1 TYR A 70 3.835 -3.416 8.949 1.00 1.43 C ATOM 1049 CE2 TYR A 70 4.502 -1.382 7.891 1.00 1.12 C ATOM 1050 CZ TYR A 70 4.839 -2.487 8.586 1.00 1.11 C ATOM 1051 OH TYR A 70 6.085 -2.632 9.171 1.00 1.28 O ATOM 0 H TYR A 70 0.039 -4.180 6.066 1.00 0.69 H new ATOM 0 HA TYR A 70 0.087 -3.198 8.819 1.00 0.82 H new ATOM 0 HB2 TYR A 70 0.837 -2.108 6.080 1.00 0.80 H new ATOM 0 HB3 TYR A 70 0.502 -0.976 7.375 1.00 0.80 H new ATOM 0 HD1 TYR A 70 1.822 -3.996 8.670 1.00 1.34 H new ATOM 0 HD2 TYR A 70 2.988 -0.372 6.794 1.00 1.00 H new ATOM 0 HE1 TYR A 70 4.063 -4.240 9.609 1.00 1.43 H new ATOM 0 HE2 TYR A 70 5.238 -0.611 7.717 1.00 1.12 H new ATOM 0 HH TYR A 70 6.686 -1.933 8.838 1.00 1.28 H new ATOM 1061 N GLY A 71 -1.551 -1.108 8.172 1.00 1.04 N ATOM 1062 CA GLY A 71 -2.721 -0.294 8.076 1.00 1.17 C ATOM 1063 C GLY A 71 -2.360 1.071 7.553 1.00 1.20 C ATOM 1064 O GLY A 71 -2.598 2.073 8.220 1.00 1.49 O ATOM 0 H GLY A 71 -0.746 -0.641 8.590 1.00 1.04 H new ATOM 0 HA2 GLY A 71 -3.448 -0.765 7.414 1.00 1.17 H new ATOM 0 HA3 GLY A 71 -3.192 -0.204 9.055 1.00 1.17 H new ATOM 1068 N ASN A 72 -1.743 1.112 6.368 1.00 1.02 N ATOM 1069 CA ASN A 72 -1.424 2.384 5.725 1.00 1.05 C ATOM 1070 C ASN A 72 -2.630 2.847 4.910 1.00 1.32 C ATOM 1071 O ASN A 72 -2.536 3.326 3.794 1.00 1.83 O ATOM 1072 CB ASN A 72 -0.085 2.318 4.937 1.00 0.86 C ATOM 1073 CG ASN A 72 0.347 3.646 4.331 1.00 0.90 C ATOM 1074 OD1 ASN A 72 -0.433 4.493 3.932 1.00 1.55 O ATOM 1075 ND2 ASN A 72 1.625 3.850 4.312 1.00 1.31 N ATOM 0 H ASN A 72 -1.458 0.286 5.841 1.00 1.02 H new ATOM 0 HA ASN A 72 -1.240 3.150 6.478 1.00 1.05 H new ATOM 0 HB2 ASN A 72 0.700 1.964 5.605 1.00 0.86 H new ATOM 0 HB3 ASN A 72 -0.181 1.581 4.139 1.00 0.86 H new ATOM 0 HD21 ASN A 72 1.995 4.732 3.959 1.00 1.31 H new ATOM 0 HD22 ASN A 72 2.262 3.129 4.650 1.00 1.31 H new ATOM 1082 N VAL A 73 -3.786 2.615 5.527 1.00 1.43 N ATOM 1083 CA VAL A 73 -5.017 3.364 5.291 1.00 1.78 C ATOM 1084 C VAL A 73 -5.355 3.543 3.797 1.00 1.54 C ATOM 1085 O VAL A 73 -4.898 2.772 2.958 1.00 2.08 O ATOM 1086 CB VAL A 73 -4.900 4.723 6.035 1.00 2.40 C ATOM 1087 CG1 VAL A 73 -3.891 4.617 7.178 1.00 2.93 C ATOM 1088 CG2 VAL A 73 -4.483 5.845 5.124 1.00 3.06 C ATOM 0 H VAL A 73 -3.895 1.879 6.225 1.00 1.43 H new ATOM 0 HA VAL A 73 -5.856 2.791 5.685 1.00 1.78 H new ATOM 0 HB VAL A 73 -5.893 4.951 6.423 1.00 2.40 H new ATOM 0 HG11 VAL A 73 -3.819 5.576 7.690 1.00 2.93 H new ATOM 0 HG12 VAL A 73 -4.219 3.853 7.883 1.00 2.93 H new ATOM 0 HG13 VAL A 73 -2.914 4.346 6.777 1.00 2.93 H new ATOM 0 HG21 VAL A 73 -4.417 6.771 5.695 1.00 3.06 H new ATOM 0 HG22 VAL A 73 -3.511 5.617 4.688 1.00 3.06 H new ATOM 0 HG23 VAL A 73 -5.219 5.961 4.329 1.00 3.06 H new ATOM 1098 N THR A 74 -6.222 4.504 3.473 1.00 1.27 N ATOM 1099 CA THR A 74 -6.483 4.834 2.087 1.00 1.39 C ATOM 1100 C THR A 74 -6.495 6.363 1.819 1.00 1.32 C ATOM 1101 O THR A 74 -5.884 6.803 0.853 1.00 1.60 O ATOM 1102 CB THR A 74 -7.793 4.188 1.583 1.00 1.90 C ATOM 1103 OG1 THR A 74 -8.935 4.866 2.119 1.00 2.46 O ATOM 1104 CG2 THR A 74 -7.866 2.731 1.997 1.00 2.49 C ATOM 0 H THR A 74 -6.747 5.058 4.150 1.00 1.27 H new ATOM 0 HA THR A 74 -5.650 4.416 1.522 1.00 1.39 H new ATOM 0 HB THR A 74 -7.796 4.265 0.496 1.00 1.90 H new ATOM 0 HG1 THR A 74 -9.753 4.442 1.786 1.00 2.46 H new ATOM 0 HG21 THR A 74 -8.796 2.295 1.632 1.00 2.49 H new ATOM 0 HG22 THR A 74 -7.021 2.189 1.573 1.00 2.49 H new ATOM 0 HG23 THR A 74 -7.834 2.660 3.084 1.00 2.49 H new ATOM 1112 N PRO A 75 -7.163 7.216 2.649 1.00 1.58 N ATOM 1113 CA PRO A 75 -7.368 8.633 2.306 1.00 1.81 C ATOM 1114 C PRO A 75 -6.116 9.510 2.460 1.00 1.51 C ATOM 1115 O PRO A 75 -5.395 9.749 1.491 1.00 1.78 O ATOM 1116 CB PRO A 75 -8.475 9.095 3.269 1.00 2.39 C ATOM 1117 CG PRO A 75 -8.923 7.869 3.999 1.00 2.65 C ATOM 1118 CD PRO A 75 -7.775 6.905 3.945 1.00 2.23 C ATOM 0 HA PRO A 75 -7.626 8.733 1.252 1.00 1.81 H new ATOM 0 HB2 PRO A 75 -8.100 9.847 3.963 1.00 2.39 H new ATOM 0 HB3 PRO A 75 -9.302 9.549 2.724 1.00 2.39 H new ATOM 0 HG2 PRO A 75 -9.185 8.104 5.031 1.00 2.65 H new ATOM 0 HG3 PRO A 75 -9.812 7.442 3.534 1.00 2.65 H new ATOM 0 HD2 PRO A 75 -7.079 7.056 4.770 1.00 2.23 H new ATOM 0 HD3 PRO A 75 -8.111 5.869 3.997 1.00 2.23 H new ATOM 1126 N GLY A 76 -5.866 10.004 3.669 1.00 1.33 N ATOM 1127 CA GLY A 76 -4.747 10.898 3.887 1.00 1.40 C ATOM 1128 C GLY A 76 -3.885 10.457 5.044 1.00 1.19 C ATOM 1129 O GLY A 76 -2.854 11.062 5.336 1.00 1.24 O ATOM 0 H GLY A 76 -6.420 9.800 4.501 1.00 1.33 H new ATOM 0 HA2 GLY A 76 -4.141 10.947 2.982 1.00 1.40 H new ATOM 0 HA3 GLY A 76 -5.119 11.905 4.076 1.00 1.40 H new ATOM 1133 N GLN A 77 -4.267 9.353 5.664 1.00 1.05 N ATOM 1134 CA GLN A 77 -3.541 8.847 6.822 1.00 1.07 C ATOM 1135 C GLN A 77 -2.351 8.093 6.282 1.00 0.83 C ATOM 1136 O GLN A 77 -1.392 7.768 6.977 1.00 0.84 O ATOM 1137 CB GLN A 77 -4.435 7.927 7.658 1.00 1.23 C ATOM 1138 CG GLN A 77 -5.704 8.595 8.153 1.00 1.61 C ATOM 1139 CD GLN A 77 -6.789 7.612 8.577 1.00 1.73 C ATOM 1140 OE1 GLN A 77 -6.924 6.491 7.866 1.00 1.86 O flip ATOM 1141 NE2 GLN A 77 -7.539 7.882 9.514 1.00 1.87 N flip ATOM 0 H GLN A 77 -5.072 8.790 5.388 1.00 1.05 H new ATOM 0 HA GLN A 77 -3.225 9.660 7.476 1.00 1.07 H new ATOM 0 HB2 GLN A 77 -4.703 7.055 7.061 1.00 1.23 H new ATOM 0 HB3 GLN A 77 -3.868 7.564 8.515 1.00 1.23 H new ATOM 0 HG2 GLN A 77 -5.459 9.239 8.998 1.00 1.61 H new ATOM 0 HG3 GLN A 77 -6.097 9.238 7.365 1.00 1.61 H new ATOM 0 HE21 GLN A 77 -7.409 8.747 10.038 1.00 1.87 H new ATOM 0 HE22 GLN A 77 -8.291 7.240 9.767 1.00 1.87 H new ATOM 1150 N VAL A 78 -2.458 7.863 4.989 1.00 0.69 N ATOM 1151 CA VAL A 78 -1.494 7.177 4.196 1.00 0.59 C ATOM 1152 C VAL A 78 -0.125 7.787 4.407 1.00 0.55 C ATOM 1153 O VAL A 78 0.841 7.101 4.689 1.00 0.52 O ATOM 1154 CB VAL A 78 -1.875 7.320 2.707 1.00 0.63 C ATOM 1155 CG1 VAL A 78 -2.980 6.373 2.277 1.00 0.92 C ATOM 1156 CG2 VAL A 78 -2.281 8.736 2.400 1.00 0.97 C ATOM 0 H VAL A 78 -3.266 8.171 4.448 1.00 0.69 H new ATOM 0 HA VAL A 78 -1.473 6.126 4.485 1.00 0.59 H new ATOM 0 HB VAL A 78 -0.983 7.054 2.140 1.00 0.63 H new ATOM 0 HG11 VAL A 78 -3.199 6.525 1.220 1.00 0.92 H new ATOM 0 HG12 VAL A 78 -2.659 5.343 2.436 1.00 0.92 H new ATOM 0 HG13 VAL A 78 -3.876 6.569 2.865 1.00 0.92 H new ATOM 0 HG21 VAL A 78 -2.546 8.818 1.346 1.00 0.97 H new ATOM 0 HG22 VAL A 78 -3.140 9.009 3.013 1.00 0.97 H new ATOM 0 HG23 VAL A 78 -1.451 9.408 2.619 1.00 0.97 H new ATOM 1166 N LYS A 79 -0.107 9.105 4.348 1.00 0.66 N ATOM 1167 CA LYS A 79 1.117 9.886 4.253 1.00 0.76 C ATOM 1168 C LYS A 79 2.013 9.558 5.426 1.00 0.71 C ATOM 1169 O LYS A 79 3.210 9.336 5.299 1.00 0.69 O ATOM 1170 CB LYS A 79 0.799 11.386 4.286 1.00 1.01 C ATOM 1171 CG LYS A 79 -0.447 11.806 3.512 1.00 1.56 C ATOM 1172 CD LYS A 79 -0.767 13.268 3.783 1.00 1.70 C ATOM 1173 CE LYS A 79 -2.057 13.710 3.111 1.00 1.81 C ATOM 1174 NZ LYS A 79 -1.926 13.793 1.632 1.00 2.13 N ATOM 0 H LYS A 79 -0.953 9.674 4.365 1.00 0.66 H new ATOM 0 HA LYS A 79 1.613 9.642 3.314 1.00 0.76 H new ATOM 0 HB2 LYS A 79 0.682 11.693 5.325 1.00 1.01 H new ATOM 0 HB3 LYS A 79 1.655 11.931 3.888 1.00 1.01 H new ATOM 0 HG2 LYS A 79 -0.289 11.653 2.444 1.00 1.56 H new ATOM 0 HG3 LYS A 79 -1.292 11.182 3.802 1.00 1.56 H new ATOM 0 HD2 LYS A 79 -0.847 13.427 4.858 1.00 1.70 H new ATOM 0 HD3 LYS A 79 0.056 13.889 3.429 1.00 1.70 H new ATOM 0 HE2 LYS A 79 -2.853 13.010 3.364 1.00 1.81 H new ATOM 0 HE3 LYS A 79 -2.352 14.684 3.502 1.00 1.81 H new ATOM 0 HZ1 LYS A 79 -2.831 14.098 1.220 1.00 2.13 H new ATOM 0 HZ2 LYS A 79 -1.185 14.480 1.387 1.00 2.13 H new ATOM 0 HZ3 LYS A 79 -1.671 12.859 1.253 1.00 2.13 H new ATOM 1188 N LYS A 80 1.380 9.503 6.569 1.00 0.77 N ATOM 1189 CA LYS A 80 2.053 9.301 7.830 1.00 0.85 C ATOM 1190 C LYS A 80 2.410 7.852 7.988 1.00 0.77 C ATOM 1191 O LYS A 80 3.501 7.511 8.440 1.00 0.79 O ATOM 1192 CB LYS A 80 1.143 9.764 8.972 1.00 1.14 C ATOM 1193 CG LYS A 80 -0.307 10.002 8.543 1.00 1.18 C ATOM 1194 CD LYS A 80 -0.478 11.328 7.823 1.00 1.40 C ATOM 1195 CE LYS A 80 -0.619 12.480 8.801 1.00 2.03 C ATOM 1196 NZ LYS A 80 -0.639 13.799 8.118 1.00 2.41 N ATOM 0 H LYS A 80 0.368 9.598 6.653 1.00 0.77 H new ATOM 0 HA LYS A 80 2.972 9.886 7.855 1.00 0.85 H new ATOM 0 HB2 LYS A 80 1.160 9.016 9.765 1.00 1.14 H new ATOM 0 HB3 LYS A 80 1.544 10.686 9.394 1.00 1.14 H new ATOM 0 HG2 LYS A 80 -0.629 9.191 7.890 1.00 1.18 H new ATOM 0 HG3 LYS A 80 -0.953 9.980 9.421 1.00 1.18 H new ATOM 0 HD2 LYS A 80 0.380 11.504 7.174 1.00 1.40 H new ATOM 0 HD3 LYS A 80 -1.359 11.284 7.182 1.00 1.40 H new ATOM 0 HE2 LYS A 80 -1.537 12.356 9.375 1.00 2.03 H new ATOM 0 HE3 LYS A 80 0.207 12.454 9.512 1.00 2.03 H new ATOM 0 HZ1 LYS A 80 -0.737 14.555 8.826 1.00 2.41 H new ATOM 0 HZ2 LYS A 80 0.248 13.931 7.591 1.00 2.41 H new ATOM 0 HZ3 LYS A 80 -1.442 13.836 7.459 1.00 2.41 H new ATOM 1210 N ILE A 81 1.484 6.997 7.625 1.00 0.76 N ATOM 1211 CA ILE A 81 1.746 5.577 7.665 1.00 0.81 C ATOM 1212 C ILE A 81 2.783 5.199 6.597 1.00 0.70 C ATOM 1213 O ILE A 81 3.343 4.115 6.610 1.00 0.84 O ATOM 1214 CB ILE A 81 0.459 4.743 7.515 1.00 0.93 C ATOM 1215 CG1 ILE A 81 -0.612 5.239 8.494 1.00 1.08 C ATOM 1216 CG2 ILE A 81 0.770 3.272 7.793 1.00 1.07 C ATOM 1217 CD1 ILE A 81 -0.192 5.161 9.947 1.00 1.23 C ATOM 0 H ILE A 81 0.552 7.255 7.302 1.00 0.76 H new ATOM 0 HA ILE A 81 2.155 5.343 8.648 1.00 0.81 H new ATOM 0 HB ILE A 81 0.082 4.851 6.498 1.00 0.93 H new ATOM 0 HG12 ILE A 81 -0.862 6.272 8.252 1.00 1.08 H new ATOM 0 HG13 ILE A 81 -1.519 4.651 8.355 1.00 1.08 H new ATOM 0 HG21 ILE A 81 -0.140 2.681 7.687 1.00 1.07 H new ATOM 0 HG22 ILE A 81 1.517 2.918 7.083 1.00 1.07 H new ATOM 0 HG23 ILE A 81 1.155 3.167 8.807 1.00 1.07 H new ATOM 0 HD11 ILE A 81 -1.000 5.529 10.580 1.00 1.23 H new ATOM 0 HD12 ILE A 81 0.030 4.126 10.207 1.00 1.23 H new ATOM 0 HD13 ILE A 81 0.697 5.772 10.102 1.00 1.23 H new ATOM 1229 N LEU A 82 2.993 6.075 5.628 1.00 0.54 N ATOM 1230 CA LEU A 82 4.090 5.915 4.685 1.00 0.54 C ATOM 1231 C LEU A 82 5.419 5.854 5.421 1.00 0.59 C ATOM 1232 O LEU A 82 6.306 5.098 5.041 1.00 0.65 O ATOM 1233 CB LEU A 82 4.087 7.044 3.651 1.00 0.51 C ATOM 1234 CG LEU A 82 5.431 7.310 2.967 1.00 0.63 C ATOM 1235 CD1 LEU A 82 5.784 6.183 2.011 1.00 0.79 C ATOM 1236 CD2 LEU A 82 5.410 8.648 2.244 1.00 0.76 C ATOM 0 H LEU A 82 2.419 6.904 5.473 1.00 0.54 H new ATOM 0 HA LEU A 82 3.952 4.974 4.153 1.00 0.54 H new ATOM 0 HB2 LEU A 82 3.348 6.810 2.884 1.00 0.51 H new ATOM 0 HB3 LEU A 82 3.759 7.961 4.140 1.00 0.51 H new ATOM 0 HG LEU A 82 6.202 7.352 3.736 1.00 0.63 H new ATOM 0 HD11 LEU A 82 6.743 6.395 1.537 1.00 0.79 H new ATOM 0 HD12 LEU A 82 5.851 5.245 2.563 1.00 0.79 H new ATOM 0 HD13 LEU A 82 5.012 6.099 1.246 1.00 0.79 H new ATOM 0 HD21 LEU A 82 6.374 8.818 1.765 1.00 0.76 H new ATOM 0 HD22 LEU A 82 4.625 8.641 1.488 1.00 0.76 H new ATOM 0 HD23 LEU A 82 5.216 9.446 2.961 1.00 0.76 H new ATOM 1248 N ALA A 83 5.561 6.658 6.474 1.00 0.62 N ATOM 1249 CA ALA A 83 6.729 6.548 7.337 1.00 0.73 C ATOM 1250 C ALA A 83 6.809 5.134 7.908 1.00 0.74 C ATOM 1251 O ALA A 83 7.892 4.595 8.135 1.00 0.88 O ATOM 1252 CB ALA A 83 6.672 7.578 8.452 1.00 0.84 C ATOM 0 H ALA A 83 4.893 7.380 6.744 1.00 0.62 H new ATOM 0 HA ALA A 83 7.626 6.744 6.750 1.00 0.73 H new ATOM 0 HB1 ALA A 83 7.554 7.478 9.085 1.00 0.84 H new ATOM 0 HB2 ALA A 83 6.646 8.579 8.022 1.00 0.84 H new ATOM 0 HB3 ALA A 83 5.776 7.417 9.051 1.00 0.84 H new ATOM 1258 N GLU A 84 5.636 4.556 8.140 1.00 0.64 N ATOM 1259 CA GLU A 84 5.502 3.175 8.575 1.00 0.72 C ATOM 1260 C GLU A 84 5.917 2.190 7.480 1.00 0.72 C ATOM 1261 O GLU A 84 6.412 1.099 7.781 1.00 0.89 O ATOM 1262 CB GLU A 84 4.058 2.922 8.995 1.00 0.82 C ATOM 1263 CG GLU A 84 3.800 3.108 10.477 1.00 1.27 C ATOM 1264 CD GLU A 84 4.125 1.866 11.266 1.00 1.49 C ATOM 1265 OE1 GLU A 84 5.288 1.708 11.693 1.00 2.09 O ATOM 1266 OE2 GLU A 84 3.216 1.030 11.447 1.00 1.93 O ATOM 0 H GLU A 84 4.744 5.039 8.030 1.00 0.64 H new ATOM 0 HA GLU A 84 6.170 3.015 9.421 1.00 0.72 H new ATOM 0 HB2 GLU A 84 3.406 3.594 8.437 1.00 0.82 H new ATOM 0 HB3 GLU A 84 3.783 1.905 8.715 1.00 0.82 H new ATOM 0 HG2 GLU A 84 4.399 3.940 10.848 1.00 1.27 H new ATOM 0 HG3 GLU A 84 2.754 3.373 10.633 1.00 1.27 H new ATOM 1273 N TYR A 85 5.720 2.573 6.217 1.00 0.66 N ATOM 1274 CA TYR A 85 6.029 1.722 5.106 1.00 0.80 C ATOM 1275 C TYR A 85 7.514 1.773 4.765 1.00 1.09 C ATOM 1276 O TYR A 85 7.914 2.628 3.953 1.00 1.77 O ATOM 1277 CB TYR A 85 5.191 2.158 3.922 1.00 0.75 C ATOM 1278 CG TYR A 85 3.911 1.433 3.867 1.00 0.68 C ATOM 1279 CD1 TYR A 85 3.454 0.756 4.942 1.00 0.76 C ATOM 1280 CD2 TYR A 85 3.234 1.347 2.712 1.00 0.71 C ATOM 1281 CE1 TYR A 85 2.340 -0.002 4.886 1.00 0.84 C ATOM 1282 CE2 TYR A 85 2.091 0.606 2.630 1.00 0.76 C ATOM 1283 CZ TYR A 85 1.643 -0.081 3.724 1.00 0.80 C ATOM 1284 OH TYR A 85 0.513 -0.855 3.648 1.00 0.96 O ATOM 1285 OXT TYR A 85 8.280 0.963 5.327 1.00 1.53 O ATOM 0 H TYR A 85 5.342 3.483 5.954 1.00 0.66 H new ATOM 0 HA TYR A 85 5.797 0.689 5.366 1.00 0.80 H new ATOM 0 HB2 TYR A 85 5.000 3.229 3.985 1.00 0.75 H new ATOM 0 HB3 TYR A 85 5.746 1.987 3.000 1.00 0.75 H new ATOM 0 HD1 TYR A 85 3.996 0.823 5.874 1.00 0.76 H new ATOM 0 HD2 TYR A 85 3.597 1.869 1.839 1.00 0.71 H new ATOM 0 HE1 TYR A 85 2.005 -0.542 5.759 1.00 0.84 H new ATOM 0 HE2 TYR A 85 1.541 0.562 1.702 1.00 0.76 H new ATOM 0 HH TYR A 85 0.415 -1.202 2.737 1.00 0.96 H new