USER MOD reduce.3.24.130724 H: found=0, std=0, add=621, rem=0, adj=19 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 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 68 LYS NZ :NH3+ -124:sc= 0.769 (180deg=0) USER MOD Set 1.3: A 70 TYR OH : rot 180:sc= 0.438 USER MOD Set 2.1: A 32 GLN : amide:sc= -11.3! K(o=-19!,f=-11) USER MOD Set 2.2: A 72 ASN : amide:sc= -7.19! C(o=-19!,f=-11!) USER MOD Set 3.1: A 12 CYS SG : rot 180:sc= -2.91 USER MOD Set 3.2: A 17 CYS SG : rot -171:sc= -0.633 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.86 USER MOD Single : A 13 MET CE :methyl 145:sc= 0 (180deg=-1.07) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HE2:sc= 1.18 K(o=1.2,f=-4.8!) USER MOD Single : A 30 LYS NZ :NH3+ 168:sc= -0.0191 (180deg=-0.168) USER MOD Single : A 34 LYS NZ :NH3+ -118:sc= 0.131 (180deg=0.0344) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.181 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 CYS SG : rot -120:sc= 0.601 USER MOD Single : A 57 CYS SG : rot 180:sc= 0.0112 USER MOD Single : A 64 MET CE :methyl 172:sc= -0.0325 (180deg=-0.184) USER MOD Single : A 74 THR OG1 : rot 119:sc= 0.37 USER MOD Single : A 77 GLN : amide:sc= -1.29 K(o=-1.3,f=-0.064) 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 -91:sc= -1.71! USER MOD ----------------------------------------------------------------- ATOM 79 N LYS A 6 10.825 -5.877 -0.212 1.00 1.95 N ATOM 80 CA LYS A 6 10.917 -6.032 1.214 1.00 1.86 C ATOM 81 C LYS A 6 9.542 -6.416 1.740 1.00 1.59 C ATOM 82 O LYS A 6 9.348 -7.490 2.308 1.00 2.36 O ATOM 83 CB LYS A 6 11.385 -4.706 1.817 1.00 2.32 C ATOM 84 CG LYS A 6 11.748 -4.791 3.277 1.00 2.95 C ATOM 85 CD LYS A 6 13.098 -5.450 3.479 1.00 3.15 C ATOM 86 CE LYS A 6 14.221 -4.596 2.906 1.00 3.81 C ATOM 87 NZ LYS A 6 15.560 -5.192 3.153 1.00 4.58 N ATOM 0 HA LYS A 6 11.630 -6.810 1.486 1.00 1.86 H new ATOM 0 HB2 LYS A 6 12.250 -4.350 1.258 1.00 2.32 H new ATOM 0 HB3 LYS A 6 10.597 -3.963 1.692 1.00 2.32 H new ATOM 0 HG2 LYS A 6 11.763 -3.790 3.708 1.00 2.95 H new ATOM 0 HG3 LYS A 6 10.983 -5.356 3.810 1.00 2.95 H new ATOM 0 HD2 LYS A 6 13.270 -5.614 4.543 1.00 3.15 H new ATOM 0 HD3 LYS A 6 13.102 -6.429 3.001 1.00 3.15 H new ATOM 0 HE2 LYS A 6 14.072 -4.474 1.833 1.00 3.81 H new ATOM 0 HE3 LYS A 6 14.181 -3.601 3.349 1.00 3.81 H new ATOM 0 HZ1 LYS A 6 16.294 -4.578 2.746 1.00 4.58 H new ATOM 0 HZ2 LYS A 6 15.715 -5.285 4.177 1.00 4.58 H new ATOM 0 HZ3 LYS A 6 15.609 -6.131 2.709 1.00 4.58 H new ATOM 101 N TYR A 7 8.598 -5.515 1.535 1.00 0.92 N ATOM 102 CA TYR A 7 7.213 -5.744 1.827 1.00 0.79 C ATOM 103 C TYR A 7 6.379 -5.720 0.537 1.00 0.68 C ATOM 104 O TYR A 7 5.920 -4.660 0.123 1.00 0.66 O ATOM 105 CB TYR A 7 6.751 -4.638 2.768 1.00 0.97 C ATOM 106 CG TYR A 7 7.750 -4.368 3.849 1.00 1.07 C ATOM 107 CD1 TYR A 7 8.415 -5.396 4.498 1.00 1.30 C ATOM 108 CD2 TYR A 7 8.012 -3.071 4.232 1.00 1.17 C ATOM 109 CE1 TYR A 7 9.319 -5.125 5.499 1.00 1.48 C ATOM 110 CE2 TYR A 7 8.900 -2.786 5.221 1.00 1.31 C ATOM 111 CZ TYR A 7 9.628 -3.931 5.832 1.00 1.41 C ATOM 112 OH TYR A 7 10.470 -3.518 6.856 1.00 1.64 O ATOM 0 H TYR A 7 8.787 -4.588 1.153 1.00 0.92 H new ATOM 0 HA TYR A 7 7.083 -6.722 2.289 1.00 0.79 H new ATOM 0 HB2 TYR A 7 6.578 -3.725 2.198 1.00 0.97 H new ATOM 0 HB3 TYR A 7 5.798 -4.918 3.217 1.00 0.97 H new ATOM 0 HD1 TYR A 7 8.222 -6.420 4.215 1.00 1.30 H new ATOM 0 HD2 TYR A 7 7.499 -2.261 3.734 1.00 1.17 H new ATOM 0 HE1 TYR A 7 9.783 -5.949 6.021 1.00 1.48 H new ATOM 0 HE2 TYR A 7 9.070 -1.771 5.549 1.00 1.31 H new ATOM 0 HH TYR A 7 10.514 -2.539 6.869 1.00 1.64 H new ATOM 122 N PRO A 8 6.213 -6.875 -0.137 1.00 0.74 N ATOM 123 CA PRO A 8 5.280 -7.019 -1.277 1.00 0.77 C ATOM 124 C PRO A 8 3.835 -6.707 -0.869 1.00 0.68 C ATOM 125 O PRO A 8 3.166 -7.525 -0.238 1.00 0.72 O ATOM 126 CB PRO A 8 5.419 -8.498 -1.653 1.00 0.94 C ATOM 127 CG PRO A 8 6.764 -8.889 -1.155 1.00 1.02 C ATOM 128 CD PRO A 8 6.944 -8.128 0.123 1.00 0.93 C ATOM 0 HA PRO A 8 5.508 -6.333 -2.093 1.00 0.77 H new ATOM 0 HB2 PRO A 8 4.636 -9.099 -1.192 1.00 0.94 H new ATOM 0 HB3 PRO A 8 5.338 -8.642 -2.730 1.00 0.94 H new ATOM 0 HG2 PRO A 8 6.824 -9.964 -0.985 1.00 1.02 H new ATOM 0 HG3 PRO A 8 7.540 -8.636 -1.877 1.00 1.02 H new ATOM 0 HD2 PRO A 8 6.532 -8.667 0.976 1.00 0.93 H new ATOM 0 HD3 PRO A 8 7.996 -7.945 0.340 1.00 0.93 H new ATOM 136 N ILE A 9 3.363 -5.522 -1.220 1.00 0.68 N ATOM 137 CA ILE A 9 2.127 -5.001 -0.683 1.00 0.70 C ATOM 138 C ILE A 9 0.888 -5.486 -1.433 1.00 0.79 C ATOM 139 O ILE A 9 0.982 -6.128 -2.479 1.00 1.11 O ATOM 140 CB ILE A 9 2.145 -3.458 -0.698 1.00 0.84 C ATOM 141 CG1 ILE A 9 1.431 -2.886 -1.914 1.00 1.35 C ATOM 142 CG2 ILE A 9 3.562 -2.930 -0.635 1.00 1.32 C ATOM 143 CD1 ILE A 9 1.215 -1.398 -1.818 1.00 1.52 C ATOM 0 H ILE A 9 3.827 -4.900 -1.882 1.00 0.68 H new ATOM 0 HA ILE A 9 2.062 -5.377 0.338 1.00 0.70 H new ATOM 0 HB ILE A 9 1.604 -3.131 0.190 1.00 0.84 H new ATOM 0 HG12 ILE A 9 2.013 -3.107 -2.809 1.00 1.35 H new ATOM 0 HG13 ILE A 9 0.467 -3.382 -2.030 1.00 1.35 H new ATOM 0 HG21 ILE A 9 3.545 -1.840 -0.647 1.00 1.32 H new ATOM 0 HG22 ILE A 9 4.039 -3.275 0.282 1.00 1.32 H new ATOM 0 HG23 ILE A 9 4.124 -3.294 -1.495 1.00 1.32 H new ATOM 0 HD11 ILE A 9 0.702 -1.046 -2.713 1.00 1.52 H new ATOM 0 HD12 ILE A 9 0.608 -1.174 -0.940 1.00 1.52 H new ATOM 0 HD13 ILE A 9 2.178 -0.895 -1.731 1.00 1.52 H new ATOM 155 N SER A 10 -0.278 -5.141 -0.888 1.00 0.68 N ATOM 156 CA SER A 10 -1.539 -5.357 -1.573 1.00 0.79 C ATOM 157 C SER A 10 -2.388 -4.106 -1.451 1.00 0.87 C ATOM 158 O SER A 10 -2.473 -3.496 -0.380 1.00 0.97 O ATOM 159 CB SER A 10 -2.312 -6.553 -1.007 1.00 0.85 C ATOM 160 OG SER A 10 -3.039 -6.212 0.159 1.00 1.45 O ATOM 0 H SER A 10 -0.369 -4.709 0.031 1.00 0.68 H new ATOM 0 HA SER A 10 -1.318 -5.576 -2.618 1.00 0.79 H new ATOM 0 HB2 SER A 10 -2.998 -6.932 -1.764 1.00 0.85 H new ATOM 0 HB3 SER A 10 -1.615 -7.359 -0.777 1.00 0.85 H new ATOM 0 HG SER A 10 -3.519 -7.001 0.488 1.00 1.45 H new ATOM 166 N VAL A 11 -2.980 -3.706 -2.556 1.00 1.02 N ATOM 167 CA VAL A 11 -3.794 -2.507 -2.590 1.00 1.21 C ATOM 168 C VAL A 11 -5.248 -2.844 -2.893 1.00 1.30 C ATOM 169 O VAL A 11 -5.542 -3.533 -3.871 1.00 1.56 O ATOM 170 CB VAL A 11 -3.223 -1.492 -3.600 1.00 1.57 C ATOM 171 CG1 VAL A 11 -1.752 -1.295 -3.307 1.00 2.21 C ATOM 172 CG2 VAL A 11 -3.414 -1.947 -5.041 1.00 1.75 C ATOM 0 H VAL A 11 -2.913 -4.196 -3.448 1.00 1.02 H new ATOM 0 HA VAL A 11 -3.767 -2.044 -1.604 1.00 1.21 H new ATOM 0 HB VAL A 11 -3.764 -0.552 -3.490 1.00 1.57 H new ATOM 0 HG11 VAL A 11 -1.333 -0.579 -4.014 1.00 2.21 H new ATOM 0 HG12 VAL A 11 -1.631 -0.917 -2.292 1.00 2.21 H new ATOM 0 HG13 VAL A 11 -1.231 -2.248 -3.404 1.00 2.21 H new ATOM 0 HG21 VAL A 11 -2.996 -1.201 -5.717 1.00 1.75 H new ATOM 0 HG22 VAL A 11 -2.905 -2.899 -5.193 1.00 1.75 H new ATOM 0 HG23 VAL A 11 -4.478 -2.068 -5.246 1.00 1.75 H new ATOM 182 N CYS A 12 -6.152 -2.417 -2.019 1.00 1.34 N ATOM 183 CA CYS A 12 -7.559 -2.738 -2.193 1.00 1.64 C ATOM 184 C CYS A 12 -8.110 -2.058 -3.439 1.00 1.93 C ATOM 185 O CYS A 12 -8.193 -0.830 -3.515 1.00 2.04 O ATOM 186 CB CYS A 12 -8.339 -2.271 -0.959 1.00 1.81 C ATOM 187 SG CYS A 12 -10.135 -2.382 -1.114 1.00 2.24 S ATOM 0 H CYS A 12 -5.938 -1.856 -1.195 1.00 1.34 H new ATOM 0 HA CYS A 12 -7.667 -3.816 -2.311 1.00 1.64 H new ATOM 0 HB2 CYS A 12 -8.025 -2.865 -0.101 1.00 1.81 H new ATOM 0 HB3 CYS A 12 -8.070 -1.237 -0.746 1.00 1.81 H new ATOM 0 HG CYS A 12 -10.692 -1.965 -0.016 1.00 2.24 H new ATOM 192 N MET A 13 -8.452 -2.872 -4.425 1.00 2.37 N ATOM 193 CA MET A 13 -9.134 -2.405 -5.616 1.00 2.90 C ATOM 194 C MET A 13 -10.339 -3.299 -5.901 1.00 3.31 C ATOM 195 O MET A 13 -10.779 -3.409 -7.047 1.00 3.89 O ATOM 196 CB MET A 13 -8.169 -2.389 -6.806 1.00 3.36 C ATOM 197 CG MET A 13 -8.543 -1.381 -7.884 1.00 3.78 C ATOM 198 SD MET A 13 -8.567 0.312 -7.261 1.00 4.53 S ATOM 199 CE MET A 13 -8.859 1.235 -8.765 1.00 5.12 C ATOM 0 H MET A 13 -8.264 -3.874 -4.420 1.00 2.37 H new ATOM 0 HA MET A 13 -9.487 -1.387 -5.455 1.00 2.90 H new ATOM 0 HB2 MET A 13 -7.165 -2.166 -6.445 1.00 3.36 H new ATOM 0 HB3 MET A 13 -8.135 -3.385 -7.248 1.00 3.36 H new ATOM 0 HG2 MET A 13 -7.832 -1.453 -8.707 1.00 3.78 H new ATOM 0 HG3 MET A 13 -9.524 -1.631 -8.287 1.00 3.78 H new ATOM 0 HE1 MET A 13 -9.484 2.101 -8.545 1.00 5.12 H new ATOM 0 HE2 MET A 13 -7.907 1.570 -9.177 1.00 5.12 H new ATOM 0 HE3 MET A 13 -9.365 0.598 -9.491 1.00 5.12 H new ATOM 209 N GLY A 14 -10.848 -3.962 -4.860 1.00 3.15 N ATOM 210 CA GLY A 14 -11.802 -5.045 -5.065 1.00 3.68 C ATOM 211 C GLY A 14 -13.127 -4.597 -5.656 1.00 3.86 C ATOM 212 O GLY A 14 -13.371 -3.406 -5.834 1.00 3.63 O ATOM 0 H GLY A 14 -10.619 -3.770 -3.885 1.00 3.15 H new ATOM 0 HA2 GLY A 14 -11.355 -5.789 -5.724 1.00 3.68 H new ATOM 0 HA3 GLY A 14 -11.989 -5.536 -4.110 1.00 3.68 H new ATOM 216 N THR A 15 -14.005 -5.559 -5.912 1.00 4.43 N ATOM 217 CA THR A 15 -15.261 -5.288 -6.603 1.00 4.67 C ATOM 218 C THR A 15 -16.187 -4.403 -5.766 1.00 4.26 C ATOM 219 O THR A 15 -16.758 -3.431 -6.269 1.00 4.19 O ATOM 220 CB THR A 15 -15.975 -6.606 -6.998 1.00 5.44 C ATOM 221 OG1 THR A 15 -17.251 -6.331 -7.588 1.00 5.88 O ATOM 222 CG2 THR A 15 -16.156 -7.527 -5.797 1.00 5.97 C ATOM 0 H THR A 15 -13.871 -6.536 -5.651 1.00 4.43 H new ATOM 0 HA THR A 15 -15.017 -4.743 -7.515 1.00 4.67 H new ATOM 0 HB THR A 15 -15.341 -7.112 -7.726 1.00 5.44 H new ATOM 0 HG1 THR A 15 -17.687 -7.174 -7.833 1.00 5.88 H new ATOM 0 HG21 THR A 15 -16.660 -8.441 -6.112 1.00 5.97 H new ATOM 0 HG22 THR A 15 -15.181 -7.776 -5.379 1.00 5.97 H new ATOM 0 HG23 THR A 15 -16.757 -7.024 -5.040 1.00 5.97 H new ATOM 230 N ALA A 16 -16.315 -4.729 -4.488 1.00 4.19 N ATOM 231 CA ALA A 16 -17.138 -3.955 -3.574 1.00 4.01 C ATOM 232 C ALA A 16 -16.484 -2.615 -3.280 1.00 3.32 C ATOM 233 O ALA A 16 -17.092 -1.553 -3.432 1.00 3.20 O ATOM 234 CB ALA A 16 -17.376 -4.729 -2.286 1.00 4.41 C ATOM 0 H ALA A 16 -15.854 -5.532 -4.059 1.00 4.19 H new ATOM 0 HA ALA A 16 -18.103 -3.772 -4.046 1.00 4.01 H new ATOM 0 HB1 ALA A 16 -17.994 -4.134 -1.613 1.00 4.41 H new ATOM 0 HB2 ALA A 16 -17.885 -5.666 -2.513 1.00 4.41 H new ATOM 0 HB3 ALA A 16 -16.420 -4.942 -1.808 1.00 4.41 H new ATOM 240 N CYS A 17 -15.229 -2.692 -2.876 1.00 2.98 N ATOM 241 CA CYS A 17 -14.483 -1.543 -2.395 1.00 2.50 C ATOM 242 C CYS A 17 -14.320 -0.473 -3.486 1.00 2.22 C ATOM 243 O CYS A 17 -14.326 0.722 -3.193 1.00 2.18 O ATOM 244 CB CYS A 17 -13.115 -2.013 -1.910 1.00 2.33 C ATOM 245 SG CYS A 17 -13.224 -3.155 -0.500 1.00 2.81 S ATOM 0 H CYS A 17 -14.694 -3.561 -2.872 1.00 2.98 H new ATOM 0 HA CYS A 17 -15.037 -1.086 -1.575 1.00 2.50 H new ATOM 0 HB2 CYS A 17 -12.592 -2.505 -2.731 1.00 2.33 H new ATOM 0 HB3 CYS A 17 -12.518 -1.147 -1.625 1.00 2.33 H new ATOM 0 HG CYS A 17 -12.036 -3.358 -0.013 1.00 2.81 H new ATOM 250 N PHE A 18 -14.188 -0.903 -4.743 1.00 2.35 N ATOM 251 CA PHE A 18 -13.961 0.019 -5.860 1.00 2.43 C ATOM 252 C PHE A 18 -15.114 1.010 -6.006 1.00 2.49 C ATOM 253 O PHE A 18 -14.905 2.174 -6.349 1.00 2.58 O ATOM 254 CB PHE A 18 -13.780 -0.769 -7.162 1.00 2.91 C ATOM 255 CG PHE A 18 -13.648 0.090 -8.392 1.00 3.20 C ATOM 256 CD1 PHE A 18 -12.483 0.799 -8.639 1.00 3.33 C ATOM 257 CD2 PHE A 18 -14.692 0.188 -9.301 1.00 3.57 C ATOM 258 CE1 PHE A 18 -12.362 1.590 -9.767 1.00 3.84 C ATOM 259 CE2 PHE A 18 -14.575 0.976 -10.430 1.00 4.04 C ATOM 260 CZ PHE A 18 -13.408 1.678 -10.663 1.00 4.18 C ATOM 0 H PHE A 18 -14.234 -1.885 -5.014 1.00 2.35 H new ATOM 0 HA PHE A 18 -13.054 0.585 -5.650 1.00 2.43 H new ATOM 0 HB2 PHE A 18 -12.893 -1.396 -7.074 1.00 2.91 H new ATOM 0 HB3 PHE A 18 -14.631 -1.438 -7.290 1.00 2.91 H new ATOM 0 HD1 PHE A 18 -11.660 0.733 -7.943 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -15.607 -0.358 -9.124 1.00 3.57 H new ATOM 0 HE1 PHE A 18 -11.449 2.139 -9.947 1.00 3.84 H new ATOM 0 HE2 PHE A 18 -15.395 1.043 -11.130 1.00 4.04 H new ATOM 0 HZ PHE A 18 -13.315 2.295 -11.545 1.00 4.18 H new ATOM 270 N VAL A 19 -16.323 0.555 -5.710 1.00 2.63 N ATOM 271 CA VAL A 19 -17.508 1.404 -5.799 1.00 2.75 C ATOM 272 C VAL A 19 -17.524 2.395 -4.639 1.00 2.50 C ATOM 273 O VAL A 19 -18.105 3.476 -4.724 1.00 2.61 O ATOM 274 CB VAL A 19 -18.810 0.573 -5.794 1.00 3.19 C ATOM 275 CG1 VAL A 19 -20.025 1.461 -6.017 1.00 3.59 C ATOM 276 CG2 VAL A 19 -18.749 -0.519 -6.851 1.00 3.65 C ATOM 0 H VAL A 19 -16.512 -0.400 -5.405 1.00 2.63 H new ATOM 0 HA VAL A 19 -17.460 1.943 -6.745 1.00 2.75 H new ATOM 0 HB VAL A 19 -18.908 0.105 -4.815 1.00 3.19 H new ATOM 0 HG11 VAL A 19 -20.928 0.851 -6.009 1.00 3.59 H new ATOM 0 HG12 VAL A 19 -20.083 2.205 -5.222 1.00 3.59 H new ATOM 0 HG13 VAL A 19 -19.936 1.964 -6.980 1.00 3.59 H new ATOM 0 HG21 VAL A 19 -19.674 -1.095 -6.833 1.00 3.65 H new ATOM 0 HG22 VAL A 19 -18.622 -0.067 -7.835 1.00 3.65 H new ATOM 0 HG23 VAL A 19 -17.907 -1.179 -6.644 1.00 3.65 H new ATOM 286 N LYS A 20 -16.845 2.018 -3.567 1.00 2.35 N ATOM 287 CA LYS A 20 -16.799 2.809 -2.349 1.00 2.40 C ATOM 288 C LYS A 20 -15.706 3.886 -2.450 1.00 2.13 C ATOM 289 O LYS A 20 -15.345 4.522 -1.460 1.00 2.30 O ATOM 290 CB LYS A 20 -16.542 1.870 -1.165 1.00 2.62 C ATOM 291 CG LYS A 20 -16.716 2.498 0.209 1.00 3.06 C ATOM 292 CD LYS A 20 -16.471 1.472 1.302 1.00 3.55 C ATOM 293 CE LYS A 20 -16.584 2.078 2.690 1.00 4.20 C ATOM 294 NZ LYS A 20 -16.350 1.066 3.752 1.00 4.79 N ATOM 0 H LYS A 20 -16.309 1.152 -3.518 1.00 2.35 H new ATOM 0 HA LYS A 20 -17.750 3.322 -2.201 1.00 2.40 H new ATOM 0 HB2 LYS A 20 -17.216 1.017 -1.245 1.00 2.62 H new ATOM 0 HB3 LYS A 20 -15.526 1.482 -1.243 1.00 2.62 H new ATOM 0 HG2 LYS A 20 -16.023 3.332 0.324 1.00 3.06 H new ATOM 0 HG3 LYS A 20 -17.723 2.905 0.304 1.00 3.06 H new ATOM 0 HD2 LYS A 20 -17.189 0.658 1.203 1.00 3.55 H new ATOM 0 HD3 LYS A 20 -15.479 1.038 1.176 1.00 3.55 H new ATOM 0 HE2 LYS A 20 -15.862 2.888 2.793 1.00 4.20 H new ATOM 0 HE3 LYS A 20 -17.574 2.516 2.816 1.00 4.20 H new ATOM 0 HZ1 LYS A 20 -16.435 1.516 4.686 1.00 4.79 H new ATOM 0 HZ2 LYS A 20 -17.055 0.306 3.669 1.00 4.79 H new ATOM 0 HZ3 LYS A 20 -15.396 0.666 3.646 1.00 4.79 H new ATOM 308 N GLY A 21 -15.183 4.089 -3.658 1.00 1.87 N ATOM 309 CA GLY A 21 -14.208 5.143 -3.872 1.00 1.72 C ATOM 310 C GLY A 21 -12.783 4.700 -3.604 1.00 1.41 C ATOM 311 O GLY A 21 -11.928 5.514 -3.240 1.00 1.40 O ATOM 0 H GLY A 21 -15.417 3.544 -4.488 1.00 1.87 H new ATOM 0 HA2 GLY A 21 -14.285 5.497 -4.900 1.00 1.72 H new ATOM 0 HA3 GLY A 21 -14.447 5.987 -3.225 1.00 1.72 H new ATOM 315 N ALA A 22 -12.508 3.424 -3.847 1.00 1.30 N ATOM 316 CA ALA A 22 -11.202 2.851 -3.538 1.00 1.24 C ATOM 317 C ALA A 22 -10.141 3.382 -4.489 1.00 1.03 C ATOM 318 O ALA A 22 -8.948 3.350 -4.182 1.00 1.06 O ATOM 319 CB ALA A 22 -11.249 1.332 -3.604 1.00 1.46 C ATOM 0 H ALA A 22 -13.171 2.766 -4.257 1.00 1.30 H new ATOM 0 HA ALA A 22 -10.939 3.147 -2.522 1.00 1.24 H new ATOM 0 HB1 ALA A 22 -10.264 0.927 -3.370 1.00 1.46 H new ATOM 0 HB2 ALA A 22 -11.976 0.959 -2.882 1.00 1.46 H new ATOM 0 HB3 ALA A 22 -11.541 1.020 -4.607 1.00 1.46 H new ATOM 325 N ASP A 23 -10.583 3.900 -5.628 1.00 1.00 N ATOM 326 CA ASP A 23 -9.677 4.506 -6.592 1.00 1.04 C ATOM 327 C ASP A 23 -8.867 5.615 -5.930 1.00 0.84 C ATOM 328 O ASP A 23 -7.635 5.588 -5.945 1.00 0.78 O ATOM 329 CB ASP A 23 -10.461 5.074 -7.779 1.00 1.37 C ATOM 330 CG ASP A 23 -9.610 5.968 -8.662 1.00 1.81 C ATOM 331 OD1 ASP A 23 -8.837 5.441 -9.482 1.00 2.42 O ATOM 332 OD2 ASP A 23 -9.719 7.207 -8.541 1.00 2.00 O ATOM 0 H ASP A 23 -11.564 3.912 -5.906 1.00 1.00 H new ATOM 0 HA ASP A 23 -8.996 3.736 -6.955 1.00 1.04 H new ATOM 0 HB2 ASP A 23 -10.858 4.252 -8.375 1.00 1.37 H new ATOM 0 HB3 ASP A 23 -11.315 5.641 -7.409 1.00 1.37 H new ATOM 337 N LYS A 24 -9.554 6.551 -5.284 1.00 0.83 N ATOM 338 CA LYS A 24 -8.875 7.680 -4.657 1.00 0.85 C ATOM 339 C LYS A 24 -7.985 7.187 -3.533 1.00 0.81 C ATOM 340 O LYS A 24 -6.918 7.747 -3.279 1.00 0.83 O ATOM 341 CB LYS A 24 -9.875 8.710 -4.122 1.00 1.04 C ATOM 342 CG LYS A 24 -10.395 9.685 -5.169 1.00 1.35 C ATOM 343 CD LYS A 24 -11.257 9.007 -6.224 1.00 1.89 C ATOM 344 CE LYS A 24 -11.830 10.026 -7.196 1.00 2.46 C ATOM 345 NZ LYS A 24 -12.709 9.398 -8.218 1.00 3.03 N ATOM 0 H LYS A 24 -10.569 6.552 -5.181 1.00 0.83 H new ATOM 0 HA LYS A 24 -8.265 8.170 -5.416 1.00 0.85 H new ATOM 0 HB2 LYS A 24 -10.721 8.182 -3.683 1.00 1.04 H new ATOM 0 HB3 LYS A 24 -9.401 9.276 -3.320 1.00 1.04 H new ATOM 0 HG2 LYS A 24 -10.976 10.465 -4.677 1.00 1.35 H new ATOM 0 HG3 LYS A 24 -9.551 10.175 -5.655 1.00 1.35 H new ATOM 0 HD2 LYS A 24 -10.662 8.274 -6.769 1.00 1.89 H new ATOM 0 HD3 LYS A 24 -12.069 8.463 -5.741 1.00 1.89 H new ATOM 0 HE2 LYS A 24 -12.397 10.774 -6.642 1.00 2.46 H new ATOM 0 HE3 LYS A 24 -11.014 10.549 -7.694 1.00 2.46 H new ATOM 0 HZ1 LYS A 24 -13.076 10.131 -8.858 1.00 3.03 H new ATOM 0 HZ2 LYS A 24 -12.163 8.702 -8.765 1.00 3.03 H new ATOM 0 HZ3 LYS A 24 -13.504 8.921 -7.746 1.00 3.03 H new ATOM 359 N VAL A 25 -8.410 6.102 -2.901 1.00 0.87 N ATOM 360 CA VAL A 25 -7.626 5.470 -1.861 1.00 1.01 C ATOM 361 C VAL A 25 -6.272 5.107 -2.406 1.00 0.81 C ATOM 362 O VAL A 25 -5.251 5.642 -1.966 1.00 0.74 O ATOM 363 CB VAL A 25 -8.320 4.192 -1.328 1.00 1.39 C ATOM 364 CG1 VAL A 25 -7.476 3.509 -0.264 1.00 2.26 C ATOM 365 CG2 VAL A 25 -9.711 4.511 -0.796 1.00 1.53 C ATOM 0 H VAL A 25 -9.300 5.642 -3.095 1.00 0.87 H new ATOM 0 HA VAL A 25 -7.526 6.175 -1.036 1.00 1.01 H new ATOM 0 HB VAL A 25 -8.427 3.499 -2.163 1.00 1.39 H new ATOM 0 HG11 VAL A 25 -7.990 2.615 0.090 1.00 2.26 H new ATOM 0 HG12 VAL A 25 -6.512 3.229 -0.689 1.00 2.26 H new ATOM 0 HG13 VAL A 25 -7.320 4.192 0.571 1.00 2.26 H new ATOM 0 HG21 VAL A 25 -10.178 3.598 -0.427 1.00 1.53 H new ATOM 0 HG22 VAL A 25 -9.633 5.232 0.017 1.00 1.53 H new ATOM 0 HG23 VAL A 25 -10.319 4.932 -1.597 1.00 1.53 H new ATOM 375 N VAL A 26 -6.268 4.238 -3.390 1.00 0.80 N ATOM 376 CA VAL A 26 -5.028 3.740 -3.909 1.00 0.81 C ATOM 377 C VAL A 26 -4.213 4.868 -4.544 1.00 0.67 C ATOM 378 O VAL A 26 -2.989 4.808 -4.583 1.00 0.70 O ATOM 379 CB VAL A 26 -5.235 2.582 -4.915 1.00 1.00 C ATOM 380 CG1 VAL A 26 -5.965 3.068 -6.156 1.00 1.57 C ATOM 381 CG2 VAL A 26 -3.908 1.933 -5.282 1.00 1.37 C ATOM 0 H VAL A 26 -7.105 3.867 -3.840 1.00 0.80 H new ATOM 0 HA VAL A 26 -4.469 3.336 -3.065 1.00 0.81 H new ATOM 0 HB VAL A 26 -5.855 1.825 -4.434 1.00 1.00 H new ATOM 0 HG11 VAL A 26 -6.099 2.237 -6.848 1.00 1.57 H new ATOM 0 HG12 VAL A 26 -6.940 3.465 -5.873 1.00 1.57 H new ATOM 0 HG13 VAL A 26 -5.381 3.851 -6.638 1.00 1.57 H new ATOM 0 HG21 VAL A 26 -4.083 1.123 -5.990 1.00 1.37 H new ATOM 0 HG22 VAL A 26 -3.253 2.676 -5.736 1.00 1.37 H new ATOM 0 HG23 VAL A 26 -3.437 1.534 -4.383 1.00 1.37 H new ATOM 391 N HIS A 27 -4.892 5.906 -5.046 1.00 0.63 N ATOM 392 CA HIS A 27 -4.187 6.995 -5.704 1.00 0.65 C ATOM 393 C HIS A 27 -3.191 7.622 -4.760 1.00 0.55 C ATOM 394 O HIS A 27 -2.026 7.818 -5.111 1.00 0.57 O ATOM 395 CB HIS A 27 -5.137 8.055 -6.260 1.00 0.78 C ATOM 396 CG HIS A 27 -4.514 8.838 -7.372 1.00 0.95 C ATOM 397 ND1 HIS A 27 -3.516 9.766 -7.180 1.00 1.01 N ATOM 398 CD2 HIS A 27 -4.704 8.769 -8.709 1.00 1.21 C ATOM 399 CE1 HIS A 27 -3.119 10.229 -8.344 1.00 1.24 C ATOM 400 NE2 HIS A 27 -3.820 9.640 -9.296 1.00 1.35 N ATOM 0 H HIS A 27 -5.906 6.009 -5.008 1.00 0.63 H new ATOM 0 HA HIS A 27 -3.656 6.566 -6.554 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -6.046 7.574 -6.621 1.00 0.78 H new ATOM 0 HB3 HIS A 27 -5.432 8.734 -5.459 1.00 0.78 H new ATOM 0 HD1 HIS A 27 -3.142 10.050 -6.274 1.00 1.01 H new ATOM 0 HD2 HIS A 27 -5.420 8.143 -9.221 1.00 1.21 H new ATOM 0 HE1 HIS A 27 -2.347 10.969 -8.497 1.00 1.24 H new ATOM 409 N ALA A 28 -3.658 7.907 -3.562 1.00 0.52 N ATOM 410 CA ALA A 28 -2.808 8.463 -2.526 1.00 0.54 C ATOM 411 C ALA A 28 -1.630 7.536 -2.298 1.00 0.49 C ATOM 412 O ALA A 28 -0.487 7.972 -2.251 1.00 0.52 O ATOM 413 CB ALA A 28 -3.590 8.670 -1.239 1.00 0.65 C ATOM 0 H ALA A 28 -4.627 7.762 -3.279 1.00 0.52 H new ATOM 0 HA ALA A 28 -2.441 9.438 -2.847 1.00 0.54 H new ATOM 0 HB1 ALA A 28 -2.932 9.088 -0.477 1.00 0.65 H new ATOM 0 HB2 ALA A 28 -4.416 9.357 -1.422 1.00 0.65 H new ATOM 0 HB3 ALA A 28 -3.983 7.714 -0.894 1.00 0.65 H new ATOM 419 N PHE A 29 -1.935 6.247 -2.221 1.00 0.51 N ATOM 420 CA PHE A 29 -0.932 5.203 -2.066 1.00 0.59 C ATOM 421 C PHE A 29 0.126 5.329 -3.153 1.00 0.59 C ATOM 422 O PHE A 29 1.317 5.427 -2.869 1.00 0.66 O ATOM 423 CB PHE A 29 -1.619 3.842 -2.175 1.00 0.75 C ATOM 424 CG PHE A 29 -1.049 2.788 -1.283 1.00 0.91 C ATOM 425 CD1 PHE A 29 0.281 2.821 -0.917 1.00 1.05 C ATOM 426 CD2 PHE A 29 -1.851 1.762 -0.811 1.00 1.49 C ATOM 427 CE1 PHE A 29 0.806 1.853 -0.096 1.00 1.40 C ATOM 428 CE2 PHE A 29 -1.330 0.786 0.013 1.00 1.98 C ATOM 429 CZ PHE A 29 0.001 0.832 0.370 1.00 1.84 C ATOM 0 H PHE A 29 -2.891 5.895 -2.265 1.00 0.51 H new ATOM 0 HA PHE A 29 -0.449 5.302 -1.094 1.00 0.59 H new ATOM 0 HB2 PHE A 29 -2.677 3.963 -1.943 1.00 0.75 H new ATOM 0 HB3 PHE A 29 -1.556 3.499 -3.208 1.00 0.75 H new ATOM 0 HD1 PHE A 29 0.916 3.616 -1.280 1.00 1.05 H new ATOM 0 HD2 PHE A 29 -2.894 1.726 -1.091 1.00 1.49 H new ATOM 0 HE1 PHE A 29 1.848 1.890 0.185 1.00 1.40 H new ATOM 0 HE2 PHE A 29 -1.962 -0.011 0.377 1.00 1.98 H new ATOM 0 HZ PHE A 29 0.414 0.070 1.014 1.00 1.84 H new ATOM 439 N LYS A 30 -0.333 5.364 -4.399 1.00 0.62 N ATOM 440 CA LYS A 30 0.557 5.422 -5.549 1.00 0.74 C ATOM 441 C LYS A 30 1.569 6.545 -5.398 1.00 0.68 C ATOM 442 O LYS A 30 2.778 6.346 -5.524 1.00 0.79 O ATOM 443 CB LYS A 30 -0.254 5.607 -6.836 1.00 0.88 C ATOM 444 CG LYS A 30 0.589 5.620 -8.100 1.00 1.49 C ATOM 445 CD LYS A 30 -0.261 5.891 -9.330 1.00 1.85 C ATOM 446 CE LYS A 30 0.579 5.886 -10.598 1.00 2.43 C ATOM 447 NZ LYS A 30 1.181 4.552 -10.866 1.00 2.85 N ATOM 0 H LYS A 30 -1.325 5.353 -4.638 1.00 0.62 H new ATOM 0 HA LYS A 30 1.102 4.480 -5.606 1.00 0.74 H new ATOM 0 HB2 LYS A 30 -0.988 4.805 -6.909 1.00 0.88 H new ATOM 0 HB3 LYS A 30 -0.809 6.543 -6.772 1.00 0.88 H new ATOM 0 HG2 LYS A 30 1.363 6.383 -8.015 1.00 1.49 H new ATOM 0 HG3 LYS A 30 1.097 4.662 -8.211 1.00 1.49 H new ATOM 0 HD2 LYS A 30 -1.043 5.136 -9.407 1.00 1.85 H new ATOM 0 HD3 LYS A 30 -0.758 6.855 -9.225 1.00 1.85 H new ATOM 0 HE2 LYS A 30 -0.042 6.180 -11.445 1.00 2.43 H new ATOM 0 HE3 LYS A 30 1.371 6.630 -10.510 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 1.571 4.534 -11.830 1.00 2.85 H new ATOM 0 HZ2 LYS A 30 1.942 4.371 -10.181 1.00 2.85 H new ATOM 0 HZ3 LYS A 30 0.451 3.817 -10.775 1.00 2.85 H new ATOM 461 N GLU A 31 1.066 7.704 -5.062 1.00 0.61 N ATOM 462 CA GLU A 31 1.886 8.905 -5.043 1.00 0.73 C ATOM 463 C GLU A 31 2.647 9.035 -3.741 1.00 0.72 C ATOM 464 O GLU A 31 3.734 9.612 -3.711 1.00 0.83 O ATOM 465 CB GLU A 31 1.020 10.138 -5.325 1.00 0.87 C ATOM 466 CG GLU A 31 -0.081 10.364 -4.306 1.00 1.24 C ATOM 467 CD GLU A 31 -1.082 11.405 -4.756 1.00 1.84 C ATOM 468 OE1 GLU A 31 -0.838 12.606 -4.523 1.00 2.21 O ATOM 469 OE2 GLU A 31 -2.118 11.033 -5.341 1.00 2.23 O ATOM 0 H GLU A 31 0.092 7.850 -4.796 1.00 0.61 H new ATOM 0 HA GLU A 31 2.632 8.828 -5.834 1.00 0.73 H new ATOM 0 HB2 GLU A 31 1.660 11.020 -5.355 1.00 0.87 H new ATOM 0 HB3 GLU A 31 0.571 10.036 -6.313 1.00 0.87 H new ATOM 0 HG2 GLU A 31 -0.599 9.423 -4.121 1.00 1.24 H new ATOM 0 HG3 GLU A 31 0.362 10.676 -3.360 1.00 1.24 H new ATOM 476 N GLN A 32 2.085 8.489 -2.681 1.00 0.70 N ATOM 477 CA GLN A 32 2.734 8.479 -1.400 1.00 0.85 C ATOM 478 C GLN A 32 4.005 7.660 -1.461 1.00 0.92 C ATOM 479 O GLN A 32 4.921 7.884 -0.673 1.00 1.16 O ATOM 480 CB GLN A 32 1.804 7.945 -0.339 1.00 0.89 C ATOM 481 CG GLN A 32 1.888 6.447 -0.172 1.00 1.46 C ATOM 482 CD GLN A 32 2.154 6.035 1.253 1.00 1.62 C ATOM 483 OE1 GLN A 32 2.739 4.990 1.512 1.00 2.54 O ATOM 484 NE2 GLN A 32 1.727 6.864 2.183 1.00 1.18 N ATOM 0 H GLN A 32 1.168 8.043 -2.691 1.00 0.70 H new ATOM 0 HA GLN A 32 2.997 9.503 -1.136 1.00 0.85 H new ATOM 0 HB2 GLN A 32 2.036 8.423 0.612 1.00 0.89 H new ATOM 0 HB3 GLN A 32 0.780 8.219 -0.592 1.00 0.89 H new ATOM 0 HG2 GLN A 32 0.955 5.995 -0.508 1.00 1.46 H new ATOM 0 HG3 GLN A 32 2.680 6.058 -0.812 1.00 1.46 H new ATOM 0 HE21 GLN A 32 1.245 7.723 1.918 1.00 1.18 H new ATOM 0 HE22 GLN A 32 1.879 6.647 3.168 1.00 1.18 H new ATOM 493 N LEU A 33 4.044 6.687 -2.384 1.00 0.81 N ATOM 494 CA LEU A 33 5.266 5.947 -2.625 1.00 0.93 C ATOM 495 C LEU A 33 6.350 6.930 -2.836 1.00 1.07 C ATOM 496 O LEU A 33 7.377 6.900 -2.157 1.00 1.69 O ATOM 497 CB LEU A 33 5.156 5.037 -3.843 1.00 1.17 C ATOM 498 CG LEU A 33 6.114 3.850 -3.830 1.00 1.42 C ATOM 499 CD1 LEU A 33 6.028 3.072 -5.099 1.00 2.06 C ATOM 500 CD2 LEU A 33 7.561 4.240 -3.589 1.00 1.99 C ATOM 0 H LEU A 33 3.251 6.406 -2.961 1.00 0.81 H new ATOM 0 HA LEU A 33 5.468 5.306 -1.767 1.00 0.93 H new ATOM 0 HB2 LEU A 33 4.134 4.663 -3.911 1.00 1.17 H new ATOM 0 HB3 LEU A 33 5.340 5.627 -4.741 1.00 1.17 H new ATOM 0 HG LEU A 33 5.793 3.235 -2.990 1.00 1.42 H new ATOM 0 HD11 LEU A 33 6.722 2.233 -5.059 1.00 2.06 H new ATOM 0 HD12 LEU A 33 5.013 2.697 -5.228 1.00 2.06 H new ATOM 0 HD13 LEU A 33 6.286 3.717 -5.939 1.00 2.06 H new ATOM 0 HD21 LEU A 33 8.184 3.346 -3.593 1.00 1.99 H new ATOM 0 HD22 LEU A 33 7.892 4.916 -4.377 1.00 1.99 H new ATOM 0 HD23 LEU A 33 7.648 4.738 -2.623 1.00 1.99 H new ATOM 512 N LYS A 34 6.080 7.773 -3.816 1.00 0.94 N ATOM 513 CA LYS A 34 6.851 8.975 -4.139 1.00 1.45 C ATOM 514 C LYS A 34 8.272 8.659 -4.575 1.00 1.39 C ATOM 515 O LYS A 34 8.939 9.461 -5.230 1.00 1.76 O ATOM 516 CB LYS A 34 6.792 9.987 -2.974 1.00 2.17 C ATOM 517 CG LYS A 34 7.582 9.606 -1.715 1.00 2.88 C ATOM 518 CD LYS A 34 9.040 10.021 -1.811 1.00 3.44 C ATOM 519 CE LYS A 34 9.854 9.487 -0.645 1.00 3.73 C ATOM 520 NZ LYS A 34 11.274 9.922 -0.730 1.00 4.48 N ATOM 0 H LYS A 34 5.284 7.639 -4.440 1.00 0.94 H new ATOM 0 HA LYS A 34 6.385 9.445 -5.005 1.00 1.45 H new ATOM 0 HB2 LYS A 34 7.160 10.948 -3.334 1.00 2.17 H new ATOM 0 HB3 LYS A 34 5.748 10.130 -2.695 1.00 2.17 H new ATOM 0 HG2 LYS A 34 7.127 10.079 -0.845 1.00 2.88 H new ATOM 0 HG3 LYS A 34 7.521 8.529 -1.561 1.00 2.88 H new ATOM 0 HD2 LYS A 34 9.462 9.655 -2.747 1.00 3.44 H new ATOM 0 HD3 LYS A 34 9.108 11.109 -1.834 1.00 3.44 H new ATOM 0 HE2 LYS A 34 9.421 9.835 0.293 1.00 3.73 H new ATOM 0 HE3 LYS A 34 9.805 8.398 -0.634 1.00 3.73 H new ATOM 0 HZ1 LYS A 34 11.888 9.087 -0.818 1.00 4.48 H new ATOM 0 HZ2 LYS A 34 11.400 10.534 -1.561 1.00 4.48 H new ATOM 0 HZ3 LYS A 34 11.528 10.449 0.130 1.00 4.48 H new ATOM 534 N ILE A 35 8.682 7.465 -4.209 1.00 1.35 N ATOM 535 CA ILE A 35 9.893 6.828 -4.644 1.00 1.63 C ATOM 536 C ILE A 35 11.133 7.656 -4.343 1.00 1.96 C ATOM 537 O ILE A 35 11.083 8.664 -3.640 1.00 2.64 O ATOM 538 CB ILE A 35 9.830 6.442 -6.135 1.00 2.12 C ATOM 539 CG1 ILE A 35 8.410 6.488 -6.680 1.00 2.74 C ATOM 540 CG2 ILE A 35 10.304 5.023 -6.261 1.00 2.59 C ATOM 541 CD1 ILE A 35 8.338 6.557 -8.187 1.00 3.76 C ATOM 0 H ILE A 35 8.145 6.885 -3.564 1.00 1.35 H new ATOM 0 HA ILE A 35 9.979 5.910 -4.063 1.00 1.63 H new ATOM 0 HB ILE A 35 10.443 7.149 -6.694 1.00 2.12 H new ATOM 0 HG12 ILE A 35 7.871 5.604 -6.340 1.00 2.74 H new ATOM 0 HG13 ILE A 35 7.898 7.354 -6.261 1.00 2.74 H new ATOM 0 HG21 ILE A 35 10.271 4.720 -7.307 1.00 2.59 H new ATOM 0 HG22 ILE A 35 11.327 4.947 -5.893 1.00 2.59 H new ATOM 0 HG23 ILE A 35 9.658 4.370 -5.674 1.00 2.59 H new ATOM 0 HD11 ILE A 35 7.294 6.587 -8.500 1.00 3.76 H new ATOM 0 HD12 ILE A 35 8.847 7.456 -8.535 1.00 3.76 H new ATOM 0 HD13 ILE A 35 8.820 5.678 -8.615 1.00 3.76 H new ATOM 553 N ASP A 36 12.248 7.182 -4.842 1.00 2.13 N ATOM 554 CA ASP A 36 13.544 7.752 -4.541 1.00 2.80 C ATOM 555 C ASP A 36 14.480 7.385 -5.654 1.00 3.12 C ATOM 556 O ASP A 36 15.157 8.227 -6.239 1.00 3.82 O ATOM 557 CB ASP A 36 14.079 7.167 -3.239 1.00 3.08 C ATOM 558 CG ASP A 36 15.303 7.902 -2.721 1.00 3.97 C ATOM 559 OD1 ASP A 36 15.138 8.982 -2.116 1.00 4.62 O ATOM 560 OD2 ASP A 36 16.429 7.407 -2.922 1.00 4.20 O ATOM 0 H ASP A 36 12.285 6.383 -5.474 1.00 2.13 H new ATOM 0 HA ASP A 36 13.460 8.834 -4.440 1.00 2.80 H new ATOM 0 HB2 ASP A 36 13.295 7.199 -2.483 1.00 3.08 H new ATOM 0 HB3 ASP A 36 14.330 6.118 -3.394 1.00 3.08 H new ATOM 565 N ILE A 37 14.439 6.097 -5.958 1.00 2.97 N ATOM 566 CA ILE A 37 15.320 5.478 -6.937 1.00 3.62 C ATOM 567 C ILE A 37 14.810 4.104 -7.320 1.00 3.68 C ATOM 568 O ILE A 37 15.454 3.381 -8.073 1.00 4.36 O ATOM 569 CB ILE A 37 16.710 5.237 -6.350 1.00 4.24 C ATOM 570 CG1 ILE A 37 16.517 4.536 -5.019 1.00 4.13 C ATOM 571 CG2 ILE A 37 17.532 6.516 -6.222 1.00 4.75 C ATOM 572 CD1 ILE A 37 17.760 4.458 -4.158 1.00 5.00 C ATOM 0 H ILE A 37 13.785 5.444 -5.527 1.00 2.97 H new ATOM 0 HA ILE A 37 15.354 6.156 -7.790 1.00 3.62 H new ATOM 0 HB ILE A 37 17.293 4.612 -7.026 1.00 4.24 H new ATOM 0 HG12 ILE A 37 15.737 5.054 -4.461 1.00 4.13 H new ATOM 0 HG13 ILE A 37 16.157 3.524 -5.206 1.00 4.13 H new ATOM 0 HG21 ILE A 37 18.509 6.280 -5.799 1.00 4.75 H new ATOM 0 HG22 ILE A 37 17.662 6.965 -7.207 1.00 4.75 H new ATOM 0 HG23 ILE A 37 17.014 7.218 -5.568 1.00 4.75 H new ATOM 0 HD11 ILE A 37 17.526 3.941 -3.227 1.00 5.00 H new ATOM 0 HD12 ILE A 37 18.538 3.912 -4.691 1.00 5.00 H new ATOM 0 HD13 ILE A 37 18.112 5.465 -3.935 1.00 5.00 H new ATOM 584 N GLY A 38 13.649 3.752 -6.810 1.00 3.22 N ATOM 585 CA GLY A 38 13.221 2.383 -6.868 1.00 3.64 C ATOM 586 C GLY A 38 11.918 2.225 -6.170 1.00 3.45 C ATOM 587 O GLY A 38 10.930 1.767 -6.742 1.00 4.13 O ATOM 0 H GLY A 38 12.996 4.391 -6.357 1.00 3.22 H new ATOM 0 HA2 GLY A 38 13.126 2.067 -7.907 1.00 3.64 H new ATOM 0 HA3 GLY A 38 13.970 1.740 -6.406 1.00 3.64 H new ATOM 591 N ASP A 39 11.930 2.672 -4.927 1.00 2.80 N ATOM 592 CA ASP A 39 10.782 2.611 -4.060 1.00 2.71 C ATOM 593 C ASP A 39 11.058 3.258 -2.755 1.00 2.33 C ATOM 594 O ASP A 39 11.938 2.841 -2.004 1.00 2.74 O ATOM 595 CB ASP A 39 10.354 1.193 -3.863 1.00 3.05 C ATOM 596 CG ASP A 39 9.155 1.072 -2.970 1.00 3.76 C ATOM 597 OD1 ASP A 39 8.037 1.238 -3.470 1.00 4.31 O ATOM 598 OD2 ASP A 39 9.345 0.813 -1.766 1.00 4.14 O ATOM 0 H ASP A 39 12.751 3.092 -4.492 1.00 2.80 H new ATOM 0 HA ASP A 39 9.970 3.159 -4.538 1.00 2.71 H new ATOM 0 HB2 ASP A 39 10.128 0.748 -4.832 1.00 3.05 H new ATOM 0 HB3 ASP A 39 11.180 0.624 -3.436 1.00 3.05 H new ATOM 603 N VAL A 40 10.278 4.303 -2.568 1.00 1.99 N ATOM 604 CA VAL A 40 10.182 5.121 -1.362 1.00 2.05 C ATOM 605 C VAL A 40 11.507 5.682 -0.909 1.00 2.30 C ATOM 606 O VAL A 40 11.746 6.887 -0.921 1.00 2.96 O ATOM 607 CB VAL A 40 9.450 4.391 -0.199 1.00 1.94 C ATOM 608 CG1 VAL A 40 10.028 3.047 0.202 1.00 2.24 C ATOM 609 CG2 VAL A 40 9.409 5.276 1.006 1.00 2.34 C ATOM 0 H VAL A 40 9.649 4.631 -3.301 1.00 1.99 H new ATOM 0 HA VAL A 40 9.567 5.974 -1.650 1.00 2.05 H new ATOM 0 HB VAL A 40 8.454 4.180 -0.589 1.00 1.94 H new ATOM 0 HG11 VAL A 40 9.442 2.628 1.020 1.00 2.24 H new ATOM 0 HG12 VAL A 40 9.998 2.369 -0.651 1.00 2.24 H new ATOM 0 HG13 VAL A 40 11.061 3.177 0.526 1.00 2.24 H new ATOM 0 HG21 VAL A 40 8.896 4.761 1.818 1.00 2.34 H new ATOM 0 HG22 VAL A 40 10.426 5.517 1.315 1.00 2.34 H new ATOM 0 HG23 VAL A 40 8.875 6.195 0.764 1.00 2.34 H new ATOM 619 N THR A 41 12.334 4.792 -0.525 1.00 2.14 N ATOM 620 CA THR A 41 13.670 5.101 -0.047 1.00 2.64 C ATOM 621 C THR A 41 14.597 3.928 -0.267 1.00 2.56 C ATOM 622 O THR A 41 15.592 4.058 -0.978 1.00 2.86 O ATOM 623 CB THR A 41 13.672 5.521 1.439 1.00 3.16 C ATOM 624 OG1 THR A 41 12.710 6.562 1.648 1.00 3.46 O ATOM 625 CG2 THR A 41 15.046 6.011 1.862 1.00 3.83 C ATOM 0 H THR A 41 12.120 3.795 -0.525 1.00 2.14 H new ATOM 0 HA THR A 41 14.032 5.951 -0.625 1.00 2.64 H new ATOM 0 HB THR A 41 13.412 4.651 2.041 1.00 3.16 H new ATOM 0 HG1 THR A 41 12.713 6.825 2.592 1.00 3.46 H new ATOM 0 HG21 THR A 41 15.021 6.301 2.912 1.00 3.83 H new ATOM 0 HG22 THR A 41 15.776 5.213 1.723 1.00 3.83 H new ATOM 0 HG23 THR A 41 15.328 6.871 1.255 1.00 3.83 H new ATOM 633 N PRO A 42 14.296 2.755 0.296 1.00 2.63 N ATOM 634 CA PRO A 42 15.175 1.630 0.161 1.00 2.78 C ATOM 635 C PRO A 42 15.092 0.929 -1.192 1.00 2.23 C ATOM 636 O PRO A 42 15.604 -0.183 -1.325 1.00 2.68 O ATOM 637 CB PRO A 42 14.762 0.678 1.290 1.00 3.58 C ATOM 638 CG PRO A 42 13.736 1.417 2.081 1.00 3.83 C ATOM 639 CD PRO A 42 13.157 2.436 1.151 1.00 3.17 C ATOM 0 HA PRO A 42 16.213 1.958 0.223 1.00 2.78 H new ATOM 0 HB2 PRO A 42 14.355 -0.251 0.891 1.00 3.58 H new ATOM 0 HB3 PRO A 42 15.618 0.411 1.910 1.00 3.58 H new ATOM 0 HG2 PRO A 42 12.964 0.741 2.449 1.00 3.83 H new ATOM 0 HG3 PRO A 42 14.184 1.894 2.953 1.00 3.83 H new ATOM 0 HD2 PRO A 42 12.319 2.037 0.580 1.00 3.17 H new ATOM 0 HD3 PRO A 42 12.790 3.313 1.685 1.00 3.17 H new ATOM 647 N ASP A 43 14.388 1.535 -2.170 1.00 1.68 N ATOM 648 CA ASP A 43 14.487 1.102 -3.564 1.00 2.02 C ATOM 649 C ASP A 43 13.585 -0.098 -3.736 1.00 1.92 C ATOM 650 O ASP A 43 13.571 -0.771 -4.761 1.00 2.45 O ATOM 651 CB ASP A 43 15.946 0.771 -3.947 1.00 2.73 C ATOM 652 CG ASP A 43 16.243 0.885 -5.434 1.00 3.63 C ATOM 653 OD1 ASP A 43 15.455 0.387 -6.258 1.00 4.26 O ATOM 654 OD2 ASP A 43 17.287 1.473 -5.783 1.00 4.00 O ATOM 0 H ASP A 43 13.753 2.318 -2.015 1.00 1.68 H new ATOM 0 HA ASP A 43 14.171 1.905 -4.230 1.00 2.02 H new ATOM 0 HB2 ASP A 43 16.613 1.440 -3.403 1.00 2.73 H new ATOM 0 HB3 ASP A 43 16.174 -0.243 -3.619 1.00 2.73 H new ATOM 659 N GLY A 44 12.804 -0.340 -2.703 1.00 1.56 N ATOM 660 CA GLY A 44 11.843 -1.395 -2.758 1.00 1.72 C ATOM 661 C GLY A 44 11.459 -1.878 -1.400 1.00 1.52 C ATOM 662 O GLY A 44 11.623 -3.056 -1.068 1.00 2.01 O ATOM 0 H GLY A 44 12.824 0.181 -1.826 1.00 1.56 H new ATOM 0 HA2 GLY A 44 10.953 -1.047 -3.283 1.00 1.72 H new ATOM 0 HA3 GLY A 44 12.250 -2.225 -3.336 1.00 1.72 H new ATOM 666 N ARG A 45 10.937 -0.964 -0.618 1.00 1.08 N ATOM 667 CA ARG A 45 10.466 -1.285 0.694 1.00 1.04 C ATOM 668 C ARG A 45 9.040 -1.750 0.576 1.00 0.95 C ATOM 669 O ARG A 45 8.728 -2.899 0.879 1.00 1.30 O ATOM 670 CB ARG A 45 10.577 -0.074 1.595 1.00 1.03 C ATOM 671 CG ARG A 45 10.151 -0.332 3.024 1.00 1.37 C ATOM 672 CD ARG A 45 10.882 0.576 4.000 1.00 1.78 C ATOM 673 NE ARG A 45 10.281 0.513 5.324 1.00 2.21 N ATOM 674 CZ ARG A 45 10.954 0.436 6.467 1.00 2.73 C ATOM 675 NH1 ARG A 45 12.276 0.359 6.468 1.00 3.14 N ATOM 676 NH2 ARG A 45 10.296 0.421 7.620 1.00 3.34 N ATOM 0 H ARG A 45 10.830 0.017 -0.878 1.00 1.08 H new ATOM 0 HA ARG A 45 11.070 -2.077 1.137 1.00 1.04 H new ATOM 0 HB2 ARG A 45 11.609 0.276 1.591 1.00 1.03 H new ATOM 0 HB3 ARG A 45 9.967 0.730 1.184 1.00 1.03 H new ATOM 0 HG2 ARG A 45 9.076 -0.177 3.117 1.00 1.37 H new ATOM 0 HG3 ARG A 45 10.346 -1.374 3.280 1.00 1.37 H new ATOM 0 HD2 ARG A 45 11.930 0.283 4.059 1.00 1.78 H new ATOM 0 HD3 ARG A 45 10.858 1.603 3.635 1.00 1.78 H new ATOM 0 HE ARG A 45 9.263 0.529 5.379 1.00 2.21 H new ATOM 0 HH11 ARG A 45 12.787 0.358 5.586 1.00 3.14 H new ATOM 0 HH12 ARG A 45 12.783 0.300 7.351 1.00 3.14 H new ATOM 0 HH21 ARG A 45 9.277 0.468 7.626 1.00 3.34 H new ATOM 0 HH22 ARG A 45 10.809 0.362 8.499 1.00 3.34 H new ATOM 690 N PHE A 46 8.180 -0.870 0.102 1.00 0.77 N ATOM 691 CA PHE A 46 6.836 -1.259 -0.181 1.00 0.81 C ATOM 692 C PHE A 46 6.595 -1.504 -1.660 1.00 0.98 C ATOM 693 O PHE A 46 6.381 -0.600 -2.455 1.00 1.61 O ATOM 694 CB PHE A 46 5.823 -0.311 0.426 1.00 1.33 C ATOM 695 CG PHE A 46 5.698 1.126 -0.068 1.00 1.09 C ATOM 696 CD1 PHE A 46 6.783 1.972 -0.301 1.00 1.27 C ATOM 697 CD2 PHE A 46 4.427 1.668 -0.165 1.00 1.28 C ATOM 698 CE1 PHE A 46 6.567 3.316 -0.612 1.00 1.79 C ATOM 699 CE2 PHE A 46 4.224 2.976 -0.494 1.00 1.77 C ATOM 700 CZ PHE A 46 5.289 3.797 -0.704 1.00 2.07 C ATOM 0 H PHE A 46 8.397 0.108 -0.090 1.00 0.77 H new ATOM 0 HA PHE A 46 6.687 -2.221 0.309 1.00 0.81 H new ATOM 0 HB2 PHE A 46 4.843 -0.774 0.311 1.00 1.33 H new ATOM 0 HB3 PHE A 46 6.030 -0.264 1.495 1.00 1.33 H new ATOM 0 HD1 PHE A 46 7.790 1.587 -0.241 1.00 1.27 H new ATOM 0 HD2 PHE A 46 3.572 1.036 0.025 1.00 1.28 H new ATOM 0 HE1 PHE A 46 7.406 3.974 -0.780 1.00 1.79 H new ATOM 0 HE2 PHE A 46 3.219 3.360 -0.588 1.00 1.77 H new ATOM 0 HZ PHE A 46 5.124 4.837 -0.945 1.00 2.07 H new ATOM 710 N SER A 47 6.561 -2.775 -1.990 1.00 0.83 N ATOM 711 CA SER A 47 6.462 -3.218 -3.369 1.00 1.07 C ATOM 712 C SER A 47 4.998 -3.406 -3.730 1.00 1.07 C ATOM 713 O SER A 47 4.417 -4.467 -3.502 1.00 1.22 O ATOM 714 CB SER A 47 7.248 -4.520 -3.558 1.00 1.34 C ATOM 715 OG SER A 47 7.301 -4.909 -4.921 1.00 1.91 O ATOM 0 H SER A 47 6.601 -3.535 -1.311 1.00 0.83 H new ATOM 0 HA SER A 47 6.892 -2.467 -4.031 1.00 1.07 H new ATOM 0 HB2 SER A 47 8.261 -4.392 -3.177 1.00 1.34 H new ATOM 0 HB3 SER A 47 6.785 -5.313 -2.971 1.00 1.34 H new ATOM 0 HG SER A 47 7.811 -5.742 -5.004 1.00 1.91 H new ATOM 721 N ILE A 48 4.415 -2.346 -4.263 1.00 1.27 N ATOM 722 CA ILE A 48 2.991 -2.297 -4.560 1.00 1.50 C ATOM 723 C ILE A 48 2.545 -3.434 -5.488 1.00 1.43 C ATOM 724 O ILE A 48 3.119 -3.616 -6.560 1.00 1.75 O ATOM 725 CB ILE A 48 2.619 -0.916 -5.181 1.00 2.21 C ATOM 726 CG1 ILE A 48 3.454 -0.615 -6.434 1.00 2.84 C ATOM 727 CG2 ILE A 48 2.815 0.202 -4.166 1.00 2.84 C ATOM 728 CD1 ILE A 48 2.739 -0.908 -7.734 1.00 3.19 C ATOM 0 H ILE A 48 4.917 -1.491 -4.503 1.00 1.27 H new ATOM 0 HA ILE A 48 2.461 -2.428 -3.617 1.00 1.50 H new ATOM 0 HB ILE A 48 1.569 -0.967 -5.468 1.00 2.21 H new ATOM 0 HG12 ILE A 48 3.746 0.435 -6.420 1.00 2.84 H new ATOM 0 HG13 ILE A 48 4.372 -1.201 -6.396 1.00 2.84 H new ATOM 0 HG21 ILE A 48 2.550 1.157 -4.620 1.00 2.84 H new ATOM 0 HG22 ILE A 48 2.178 0.023 -3.300 1.00 2.84 H new ATOM 0 HG23 ILE A 48 3.858 0.228 -3.850 1.00 2.84 H new ATOM 0 HD11 ILE A 48 3.395 -0.669 -8.572 1.00 3.19 H new ATOM 0 HD12 ILE A 48 2.471 -1.964 -7.772 1.00 3.19 H new ATOM 0 HD13 ILE A 48 1.835 -0.302 -7.797 1.00 3.19 H new ATOM 740 N ASP A 49 1.545 -4.228 -5.075 1.00 1.31 N ATOM 741 CA ASP A 49 0.899 -5.119 -6.048 1.00 1.69 C ATOM 742 C ASP A 49 -0.603 -5.268 -5.831 1.00 1.64 C ATOM 743 O ASP A 49 -1.096 -5.465 -4.717 1.00 1.41 O ATOM 744 CB ASP A 49 1.509 -6.530 -5.994 1.00 2.12 C ATOM 745 CG ASP A 49 2.809 -6.665 -6.760 1.00 2.77 C ATOM 746 OD1 ASP A 49 2.776 -6.613 -8.006 1.00 3.31 O ATOM 747 OD2 ASP A 49 3.871 -6.793 -6.116 1.00 3.22 O ATOM 0 H ASP A 49 1.181 -4.273 -4.123 1.00 1.31 H new ATOM 0 HA ASP A 49 1.070 -4.648 -7.016 1.00 1.69 H new ATOM 0 HB2 ASP A 49 1.682 -6.801 -4.953 1.00 2.12 H new ATOM 0 HB3 ASP A 49 0.787 -7.243 -6.393 1.00 2.12 H new ATOM 752 N THR A 50 -1.307 -5.133 -6.946 1.00 2.02 N ATOM 753 CA THR A 50 -2.660 -5.632 -7.172 1.00 2.18 C ATOM 754 C THR A 50 -2.876 -7.101 -6.769 1.00 2.22 C ATOM 755 O THR A 50 -3.874 -7.445 -6.153 1.00 2.15 O ATOM 756 CB THR A 50 -3.100 -5.413 -8.645 1.00 2.76 C ATOM 757 OG1 THR A 50 -4.459 -5.835 -8.841 1.00 3.22 O ATOM 758 CG2 THR A 50 -2.191 -6.150 -9.621 1.00 3.25 C ATOM 0 H THR A 50 -0.932 -4.647 -7.761 1.00 2.02 H new ATOM 0 HA THR A 50 -3.290 -5.041 -6.506 1.00 2.18 H new ATOM 0 HB THR A 50 -3.023 -4.344 -8.845 1.00 2.76 H new ATOM 0 HG1 THR A 50 -4.716 -5.687 -9.775 1.00 3.22 H new ATOM 0 HG21 THR A 50 -2.532 -5.972 -10.641 1.00 3.25 H new ATOM 0 HG22 THR A 50 -1.169 -5.787 -9.511 1.00 3.25 H new ATOM 0 HG23 THR A 50 -2.221 -7.219 -9.410 1.00 3.25 H new ATOM 766 N LEU A 51 -1.892 -7.946 -7.133 1.00 2.53 N ATOM 767 CA LEU A 51 -2.055 -9.412 -7.228 1.00 2.91 C ATOM 768 C LEU A 51 -2.616 -10.072 -5.968 1.00 2.86 C ATOM 769 O LEU A 51 -3.327 -11.068 -6.057 1.00 3.11 O ATOM 770 CB LEU A 51 -0.705 -10.053 -7.566 1.00 3.32 C ATOM 771 CG LEU A 51 -0.059 -9.569 -8.867 1.00 3.88 C ATOM 772 CD1 LEU A 51 1.303 -10.223 -9.067 1.00 4.31 C ATOM 773 CD2 LEU A 51 -0.973 -9.850 -10.053 1.00 4.45 C ATOM 0 H LEU A 51 -0.953 -7.628 -7.372 1.00 2.53 H new ATOM 0 HA LEU A 51 -2.791 -9.579 -8.015 1.00 2.91 H new ATOM 0 HB2 LEU A 51 -0.015 -9.862 -6.744 1.00 3.32 H new ATOM 0 HB3 LEU A 51 -0.839 -11.133 -7.626 1.00 3.32 H new ATOM 0 HG LEU A 51 0.090 -8.491 -8.797 1.00 3.88 H new ATOM 0 HD11 LEU A 51 1.745 -9.866 -9.997 1.00 4.31 H new ATOM 0 HD12 LEU A 51 1.956 -9.966 -8.233 1.00 4.31 H new ATOM 0 HD13 LEU A 51 1.183 -11.305 -9.114 1.00 4.31 H new ATOM 0 HD21 LEU A 51 -0.498 -9.500 -10.969 1.00 4.45 H new ATOM 0 HD22 LEU A 51 -1.155 -10.922 -10.126 1.00 4.45 H new ATOM 0 HD23 LEU A 51 -1.921 -9.330 -9.913 1.00 4.45 H new ATOM 785 N ARG A 52 -2.256 -9.562 -4.807 1.00 2.70 N ATOM 786 CA ARG A 52 -2.813 -10.052 -3.546 1.00 2.89 C ATOM 787 C ARG A 52 -4.330 -9.852 -3.526 1.00 2.74 C ATOM 788 O ARG A 52 -5.100 -10.762 -3.222 1.00 3.03 O ATOM 789 CB ARG A 52 -2.157 -9.356 -2.360 1.00 3.01 C ATOM 790 CG ARG A 52 -0.639 -9.306 -2.443 1.00 3.73 C ATOM 791 CD ARG A 52 -0.029 -10.694 -2.509 1.00 4.23 C ATOM 792 NE ARG A 52 1.424 -10.638 -2.599 1.00 4.78 N ATOM 793 CZ ARG A 52 2.241 -11.174 -1.700 1.00 5.52 C ATOM 794 NH1 ARG A 52 1.748 -11.807 -0.642 1.00 5.84 N ATOM 795 NH2 ARG A 52 3.549 -11.080 -1.858 1.00 6.26 N ATOM 0 H ARG A 52 -1.579 -8.806 -4.703 1.00 2.70 H new ATOM 0 HA ARG A 52 -2.605 -11.119 -3.465 1.00 2.89 H new ATOM 0 HB2 ARG A 52 -2.542 -8.339 -2.289 1.00 3.01 H new ATOM 0 HB3 ARG A 52 -2.445 -9.871 -1.443 1.00 3.01 H new ATOM 0 HG2 ARG A 52 -0.342 -8.737 -3.324 1.00 3.73 H new ATOM 0 HG3 ARG A 52 -0.245 -8.778 -1.575 1.00 3.73 H new ATOM 0 HD2 ARG A 52 -0.318 -11.261 -1.624 1.00 4.23 H new ATOM 0 HD3 ARG A 52 -0.427 -11.226 -3.373 1.00 4.23 H new ATOM 0 HE ARG A 52 1.838 -10.159 -3.399 1.00 4.78 H new ATOM 0 HH11 ARG A 52 0.738 -11.883 -0.518 1.00 5.84 H new ATOM 0 HH12 ARG A 52 2.379 -12.217 0.046 1.00 5.84 H new ATOM 0 HH21 ARG A 52 3.931 -10.596 -2.670 1.00 6.26 H new ATOM 0 HH22 ARG A 52 4.177 -11.492 -1.168 1.00 6.26 H new ATOM 809 N CYS A 53 -4.715 -8.629 -3.855 1.00 2.45 N ATOM 810 CA CYS A 53 -6.092 -8.149 -3.830 1.00 2.49 C ATOM 811 C CYS A 53 -7.021 -8.956 -4.742 1.00 2.65 C ATOM 812 O CYS A 53 -6.570 -9.616 -5.684 1.00 2.79 O ATOM 813 CB CYS A 53 -6.130 -6.682 -4.226 1.00 2.60 C ATOM 814 SG CYS A 53 -7.779 -5.978 -4.184 1.00 3.04 S ATOM 0 H CYS A 53 -4.053 -7.915 -4.159 1.00 2.45 H new ATOM 0 HA CYS A 53 -6.457 -8.276 -2.811 1.00 2.49 H new ATOM 0 HB2 CYS A 53 -5.483 -6.115 -3.556 1.00 2.60 H new ATOM 0 HB3 CYS A 53 -5.722 -6.573 -5.231 1.00 2.60 H new ATOM 0 HG CYS A 53 -8.095 -5.543 -5.367 1.00 3.04 H new ATOM 819 N VAL A 54 -8.330 -8.879 -4.443 1.00 2.91 N ATOM 820 CA VAL A 54 -9.349 -9.762 -5.009 1.00 3.32 C ATOM 821 C VAL A 54 -9.099 -11.177 -4.504 1.00 3.50 C ATOM 822 O VAL A 54 -9.478 -12.178 -5.110 1.00 4.01 O ATOM 823 CB VAL A 54 -9.369 -9.719 -6.565 1.00 3.67 C ATOM 824 CG1 VAL A 54 -10.592 -10.433 -7.125 1.00 4.32 C ATOM 825 CG2 VAL A 54 -9.339 -8.283 -7.068 1.00 3.77 C ATOM 0 H VAL A 54 -8.708 -8.191 -3.792 1.00 2.91 H new ATOM 0 HA VAL A 54 -10.331 -9.418 -4.684 1.00 3.32 H new ATOM 0 HB VAL A 54 -8.476 -10.237 -6.914 1.00 3.67 H new ATOM 0 HG11 VAL A 54 -10.575 -10.384 -8.214 1.00 4.32 H new ATOM 0 HG12 VAL A 54 -10.581 -11.476 -6.808 1.00 4.32 H new ATOM 0 HG13 VAL A 54 -11.496 -9.951 -6.754 1.00 4.32 H new ATOM 0 HG21 VAL A 54 -9.354 -8.279 -8.158 1.00 3.77 H new ATOM 0 HG22 VAL A 54 -10.210 -7.747 -6.691 1.00 3.77 H new ATOM 0 HG23 VAL A 54 -8.431 -7.793 -6.716 1.00 3.77 H new ATOM 835 N GLY A 55 -8.434 -11.227 -3.363 1.00 3.31 N ATOM 836 CA GLY A 55 -8.087 -12.474 -2.746 1.00 3.81 C ATOM 837 C GLY A 55 -8.739 -12.674 -1.392 1.00 3.97 C ATOM 838 O GLY A 55 -8.031 -12.783 -0.390 1.00 4.19 O ATOM 0 H GLY A 55 -8.125 -10.402 -2.848 1.00 3.31 H new ATOM 0 HA2 GLY A 55 -8.378 -13.291 -3.406 1.00 3.81 H new ATOM 0 HA3 GLY A 55 -7.004 -12.526 -2.632 1.00 3.81 H new ATOM 842 N GLY A 56 -10.076 -12.752 -1.339 1.00 4.09 N ATOM 843 CA GLY A 56 -10.704 -13.130 -0.086 1.00 4.39 C ATOM 844 C GLY A 56 -10.453 -12.166 1.065 1.00 4.05 C ATOM 845 O GLY A 56 -9.908 -12.579 2.090 1.00 4.42 O ATOM 0 H GLY A 56 -10.711 -12.566 -2.115 1.00 4.09 H new ATOM 0 HA2 GLY A 56 -11.779 -13.214 -0.244 1.00 4.39 H new ATOM 0 HA3 GLY A 56 -10.346 -14.119 0.201 1.00 4.39 H new ATOM 849 N CYS A 57 -10.835 -10.890 0.939 1.00 3.52 N ATOM 850 CA CYS A 57 -10.242 -9.860 1.794 1.00 3.24 C ATOM 851 C CYS A 57 -11.328 -9.001 2.440 1.00 3.09 C ATOM 852 O CYS A 57 -11.194 -8.619 3.599 1.00 3.16 O ATOM 853 CB CYS A 57 -9.500 -8.807 0.964 1.00 2.99 C ATOM 854 SG CYS A 57 -8.648 -9.394 -0.511 1.00 3.26 S ATOM 0 H CYS A 57 -11.531 -10.554 0.274 1.00 3.52 H new ATOM 0 HA CYS A 57 -9.611 -10.405 2.496 1.00 3.24 H new ATOM 0 HB2 CYS A 57 -10.218 -8.044 0.662 1.00 2.99 H new ATOM 0 HB3 CYS A 57 -8.769 -8.319 1.608 1.00 2.99 H new ATOM 0 HG CYS A 57 -8.071 -8.393 -1.107 1.00 3.26 H new ATOM 859 N ALA A 58 -12.396 -8.724 1.698 1.00 3.13 N ATOM 860 CA ALA A 58 -13.348 -7.681 2.080 1.00 3.16 C ATOM 861 C ALA A 58 -13.889 -7.792 3.514 1.00 3.34 C ATOM 862 O ALA A 58 -14.167 -6.771 4.141 1.00 3.37 O ATOM 863 CB ALA A 58 -14.506 -7.669 1.095 1.00 3.64 C ATOM 0 H ALA A 58 -12.626 -9.206 0.829 1.00 3.13 H new ATOM 0 HA ALA A 58 -12.790 -6.745 2.051 1.00 3.16 H new ATOM 0 HB1 ALA A 58 -15.216 -6.892 1.378 1.00 3.64 H new ATOM 0 HB2 ALA A 58 -14.129 -7.468 0.092 1.00 3.64 H new ATOM 0 HB3 ALA A 58 -15.004 -8.638 1.107 1.00 3.64 H new ATOM 869 N LEU A 59 -14.049 -9.001 4.058 1.00 3.64 N ATOM 870 CA LEU A 59 -14.553 -9.111 5.431 1.00 3.95 C ATOM 871 C LEU A 59 -13.475 -8.788 6.476 1.00 3.73 C ATOM 872 O LEU A 59 -13.697 -8.953 7.678 1.00 4.11 O ATOM 873 CB LEU A 59 -15.133 -10.513 5.697 1.00 4.52 C ATOM 874 CG LEU A 59 -14.121 -11.673 5.727 1.00 4.95 C ATOM 875 CD1 LEU A 59 -14.746 -12.916 6.338 1.00 5.44 C ATOM 876 CD2 LEU A 59 -13.621 -12.002 4.333 1.00 5.35 C ATOM 0 H LEU A 59 -13.847 -9.886 3.592 1.00 3.64 H new ATOM 0 HA LEU A 59 -15.346 -8.370 5.529 1.00 3.95 H new ATOM 0 HB2 LEU A 59 -15.657 -10.491 6.652 1.00 4.52 H new ATOM 0 HB3 LEU A 59 -15.877 -10.727 4.930 1.00 4.52 H new ATOM 0 HG LEU A 59 -13.278 -11.352 6.339 1.00 4.95 H new ATOM 0 HD11 LEU A 59 -14.014 -13.723 6.349 1.00 5.44 H new ATOM 0 HD12 LEU A 59 -15.064 -12.700 7.358 1.00 5.44 H new ATOM 0 HD13 LEU A 59 -15.610 -13.218 5.745 1.00 5.44 H new ATOM 0 HD21 LEU A 59 -12.908 -12.825 4.387 1.00 5.35 H new ATOM 0 HD22 LEU A 59 -14.462 -12.292 3.704 1.00 5.35 H new ATOM 0 HD23 LEU A 59 -13.133 -11.126 3.906 1.00 5.35 H new ATOM 888 N ALA A 60 -12.316 -8.345 6.024 1.00 3.22 N ATOM 889 CA ALA A 60 -11.335 -7.701 6.880 1.00 3.14 C ATOM 890 C ALA A 60 -11.097 -6.282 6.392 1.00 2.75 C ATOM 891 O ALA A 60 -11.424 -5.972 5.246 1.00 2.52 O ATOM 892 CB ALA A 60 -10.039 -8.494 6.877 1.00 3.17 C ATOM 0 H ALA A 60 -12.027 -8.422 5.049 1.00 3.22 H new ATOM 0 HA ALA A 60 -11.710 -7.666 7.903 1.00 3.14 H new ATOM 0 HB1 ALA A 60 -9.310 -8.003 7.522 1.00 3.17 H new ATOM 0 HB2 ALA A 60 -10.228 -9.502 7.246 1.00 3.17 H new ATOM 0 HB3 ALA A 60 -9.647 -8.547 5.861 1.00 3.17 H new ATOM 898 N PRO A 61 -10.547 -5.375 7.211 1.00 2.94 N ATOM 899 CA PRO A 61 -9.842 -4.238 6.648 1.00 2.76 C ATOM 900 C PRO A 61 -8.464 -4.702 6.183 1.00 2.12 C ATOM 901 O PRO A 61 -7.666 -5.174 6.995 1.00 2.13 O ATOM 902 CB PRO A 61 -9.716 -3.257 7.824 1.00 3.40 C ATOM 903 CG PRO A 61 -10.447 -3.883 8.977 1.00 3.83 C ATOM 904 CD PRO A 61 -10.572 -5.352 8.673 1.00 3.56 C ATOM 0 HA PRO A 61 -10.345 -3.786 5.793 1.00 2.76 H new ATOM 0 HB2 PRO A 61 -8.670 -3.084 8.075 1.00 3.40 H new ATOM 0 HB3 PRO A 61 -10.147 -2.289 7.570 1.00 3.40 H new ATOM 0 HG2 PRO A 61 -9.903 -3.727 9.909 1.00 3.83 H new ATOM 0 HG3 PRO A 61 -11.430 -3.430 9.102 1.00 3.83 H new ATOM 0 HD2 PRO A 61 -9.751 -5.927 9.102 1.00 3.56 H new ATOM 0 HD3 PRO A 61 -11.496 -5.771 9.070 1.00 3.56 H new ATOM 912 N ILE A 62 -8.172 -4.578 4.902 1.00 1.88 N ATOM 913 CA ILE A 62 -6.866 -4.978 4.401 1.00 1.44 C ATOM 914 C ILE A 62 -6.029 -3.794 3.943 1.00 1.43 C ATOM 915 O ILE A 62 -6.504 -2.973 3.158 1.00 1.92 O ATOM 916 CB ILE A 62 -7.003 -5.988 3.235 1.00 1.76 C ATOM 917 CG1 ILE A 62 -7.705 -7.264 3.714 1.00 2.26 C ATOM 918 CG2 ILE A 62 -5.641 -6.324 2.631 1.00 2.41 C ATOM 919 CD1 ILE A 62 -6.950 -8.007 4.798 1.00 2.69 C ATOM 0 H ILE A 62 -8.810 -4.209 4.196 1.00 1.88 H new ATOM 0 HA ILE A 62 -6.352 -5.451 5.238 1.00 1.44 H new ATOM 0 HB ILE A 62 -7.609 -5.524 2.457 1.00 1.76 H new ATOM 0 HG12 ILE A 62 -8.696 -7.004 4.087 1.00 2.26 H new ATOM 0 HG13 ILE A 62 -7.849 -7.930 2.863 1.00 2.26 H new ATOM 0 HG21 ILE A 62 -5.770 -7.035 1.815 1.00 2.41 H new ATOM 0 HG22 ILE A 62 -5.178 -5.414 2.249 1.00 2.41 H new ATOM 0 HG23 ILE A 62 -5.002 -6.763 3.397 1.00 2.41 H new ATOM 0 HD11 ILE A 62 -7.509 -8.898 5.085 1.00 2.69 H new ATOM 0 HD12 ILE A 62 -5.969 -8.299 4.423 1.00 2.69 H new ATOM 0 HD13 ILE A 62 -6.829 -7.359 5.666 1.00 2.69 H new ATOM 931 N VAL A 63 -4.788 -3.707 4.411 1.00 1.10 N ATOM 932 CA VAL A 63 -3.751 -3.026 3.663 1.00 1.04 C ATOM 933 C VAL A 63 -2.494 -3.854 3.804 1.00 0.79 C ATOM 934 O VAL A 63 -2.086 -4.149 4.916 1.00 0.90 O ATOM 935 CB VAL A 63 -3.482 -1.592 4.158 1.00 1.33 C ATOM 936 CG1 VAL A 63 -2.676 -0.821 3.127 1.00 1.73 C ATOM 937 CG2 VAL A 63 -4.780 -0.875 4.485 1.00 1.87 C ATOM 0 H VAL A 63 -4.482 -4.099 5.301 1.00 1.10 H new ATOM 0 HA VAL A 63 -4.074 -2.929 2.627 1.00 1.04 H new ATOM 0 HB VAL A 63 -2.898 -1.649 5.077 1.00 1.33 H new ATOM 0 HG11 VAL A 63 -2.493 0.190 3.490 1.00 1.73 H new ATOM 0 HG12 VAL A 63 -1.724 -1.324 2.959 1.00 1.73 H new ATOM 0 HG13 VAL A 63 -3.232 -0.775 2.190 1.00 1.73 H new ATOM 0 HG21 VAL A 63 -4.560 0.135 4.832 1.00 1.87 H new ATOM 0 HG22 VAL A 63 -5.403 -0.824 3.592 1.00 1.87 H new ATOM 0 HG23 VAL A 63 -5.310 -1.420 5.266 1.00 1.87 H new ATOM 947 N MET A 64 -1.884 -4.294 2.732 1.00 0.71 N ATOM 948 CA MET A 64 -0.755 -5.163 2.909 1.00 0.62 C ATOM 949 C MET A 64 0.508 -4.486 2.461 1.00 0.58 C ATOM 950 O MET A 64 0.515 -3.779 1.470 1.00 0.71 O ATOM 951 CB MET A 64 -0.973 -6.448 2.123 1.00 0.74 C ATOM 952 CG MET A 64 -0.043 -7.561 2.513 1.00 0.74 C ATOM 953 SD MET A 64 -0.520 -9.140 1.779 1.00 0.93 S ATOM 954 CE MET A 64 0.707 -10.239 2.477 1.00 1.65 C ATOM 0 H MET A 64 -2.137 -4.076 1.768 1.00 0.71 H new ATOM 0 HA MET A 64 -0.655 -5.402 3.968 1.00 0.62 H new ATOM 0 HB2 MET A 64 -2.002 -6.780 2.265 1.00 0.74 H new ATOM 0 HB3 MET A 64 -0.849 -6.239 1.060 1.00 0.74 H new ATOM 0 HG2 MET A 64 0.971 -7.310 2.202 1.00 0.74 H new ATOM 0 HG3 MET A 64 -0.029 -7.657 3.599 1.00 0.74 H new ATOM 0 HE1 MET A 64 0.456 -11.270 2.228 1.00 1.65 H new ATOM 0 HE2 MET A 64 1.688 -9.996 2.068 1.00 1.65 H new ATOM 0 HE3 MET A 64 0.726 -10.122 3.560 1.00 1.65 H new ATOM 964 N VAL A 65 1.539 -4.634 3.264 1.00 0.53 N ATOM 965 CA VAL A 65 2.902 -4.516 2.803 1.00 0.52 C ATOM 966 C VAL A 65 3.596 -5.791 3.189 1.00 0.54 C ATOM 967 O VAL A 65 3.725 -6.056 4.365 1.00 0.60 O ATOM 968 CB VAL A 65 3.649 -3.334 3.450 1.00 0.61 C ATOM 969 CG1 VAL A 65 3.564 -2.085 2.599 1.00 0.76 C ATOM 970 CG2 VAL A 65 3.092 -3.070 4.830 1.00 0.74 C ATOM 0 H VAL A 65 1.453 -4.840 4.259 1.00 0.53 H new ATOM 0 HA VAL A 65 2.899 -4.340 1.727 1.00 0.52 H new ATOM 0 HB VAL A 65 4.702 -3.603 3.530 1.00 0.61 H new ATOM 0 HG11 VAL A 65 4.103 -1.274 3.089 1.00 0.76 H new ATOM 0 HG12 VAL A 65 4.009 -2.279 1.623 1.00 0.76 H new ATOM 0 HG13 VAL A 65 2.519 -1.802 2.472 1.00 0.76 H new ATOM 0 HG21 VAL A 65 3.624 -2.233 5.283 1.00 0.74 H new ATOM 0 HG22 VAL A 65 2.032 -2.828 4.754 1.00 0.74 H new ATOM 0 HG23 VAL A 65 3.218 -3.958 5.449 1.00 0.74 H new ATOM 980 N GLY A 66 4.019 -6.575 2.223 1.00 0.58 N ATOM 981 CA GLY A 66 4.692 -7.818 2.503 1.00 0.69 C ATOM 982 C GLY A 66 4.017 -8.613 3.580 1.00 0.75 C ATOM 983 O GLY A 66 2.809 -8.494 3.829 1.00 1.10 O ATOM 0 H GLY A 66 3.906 -6.369 1.230 1.00 0.58 H new ATOM 0 HA2 GLY A 66 4.738 -8.414 1.592 1.00 0.69 H new ATOM 0 HA3 GLY A 66 5.720 -7.611 2.801 1.00 0.69 H new ATOM 987 N GLU A 67 4.830 -9.340 4.283 1.00 0.91 N ATOM 988 CA GLU A 67 4.384 -10.089 5.441 1.00 1.04 C ATOM 989 C GLU A 67 4.288 -9.138 6.634 1.00 1.02 C ATOM 990 O GLU A 67 4.500 -9.522 7.783 1.00 1.22 O ATOM 991 CB GLU A 67 5.368 -11.223 5.745 1.00 1.30 C ATOM 992 CG GLU A 67 5.843 -11.980 4.509 1.00 1.80 C ATOM 993 CD GLU A 67 4.735 -12.719 3.784 1.00 2.46 C ATOM 994 OE1 GLU A 67 3.912 -12.067 3.112 1.00 3.01 O ATOM 995 OE2 GLU A 67 4.713 -13.967 3.845 1.00 2.99 O ATOM 0 H GLU A 67 5.824 -9.438 4.078 1.00 0.91 H new ATOM 0 HA GLU A 67 3.406 -10.528 5.243 1.00 1.04 H new ATOM 0 HB2 GLU A 67 6.235 -10.810 6.261 1.00 1.30 H new ATOM 0 HB3 GLU A 67 4.895 -11.927 6.430 1.00 1.30 H new ATOM 0 HG2 GLU A 67 6.310 -11.276 3.820 1.00 1.80 H new ATOM 0 HG3 GLU A 67 6.612 -12.694 4.804 1.00 1.80 H new ATOM 1002 N LYS A 68 3.963 -7.881 6.341 1.00 0.86 N ATOM 1003 CA LYS A 68 3.883 -6.851 7.354 1.00 0.93 C ATOM 1004 C LYS A 68 2.422 -6.518 7.615 1.00 0.87 C ATOM 1005 O LYS A 68 2.009 -6.403 8.765 1.00 1.06 O ATOM 1006 CB LYS A 68 4.661 -5.585 6.920 1.00 0.94 C ATOM 1007 CG LYS A 68 6.081 -5.854 6.401 1.00 1.04 C ATOM 1008 CD LYS A 68 6.912 -6.610 7.433 1.00 1.33 C ATOM 1009 CE LYS A 68 6.959 -5.894 8.779 1.00 1.94 C ATOM 1010 NZ LYS A 68 7.788 -4.660 8.734 1.00 2.62 N ATOM 0 H LYS A 68 3.750 -7.557 5.398 1.00 0.86 H new ATOM 0 HA LYS A 68 4.340 -7.220 8.272 1.00 0.93 H new ATOM 0 HB2 LYS A 68 4.094 -5.075 6.141 1.00 0.94 H new ATOM 0 HB3 LYS A 68 4.721 -4.903 7.768 1.00 0.94 H new ATOM 0 HG2 LYS A 68 6.030 -6.431 5.478 1.00 1.04 H new ATOM 0 HG3 LYS A 68 6.568 -4.909 6.160 1.00 1.04 H new ATOM 0 HD2 LYS A 68 6.496 -7.608 7.570 1.00 1.33 H new ATOM 0 HD3 LYS A 68 7.927 -6.737 7.056 1.00 1.33 H new ATOM 0 HE2 LYS A 68 5.945 -5.637 9.087 1.00 1.94 H new ATOM 0 HE3 LYS A 68 7.359 -6.571 9.534 1.00 1.94 H new ATOM 0 HZ1 LYS A 68 8.530 -4.714 9.461 1.00 2.62 H new ATOM 0 HZ2 LYS A 68 8.228 -4.571 7.796 1.00 2.62 H new ATOM 0 HZ3 LYS A 68 7.186 -3.831 8.914 1.00 2.62 H new ATOM 1024 N VAL A 69 1.656 -6.444 6.528 1.00 0.69 N ATOM 1025 CA VAL A 69 0.213 -6.101 6.559 1.00 0.67 C ATOM 1026 C VAL A 69 -0.111 -4.881 7.446 1.00 0.75 C ATOM 1027 O VAL A 69 -0.200 -4.986 8.669 1.00 0.98 O ATOM 1028 CB VAL A 69 -0.644 -7.308 7.001 1.00 0.77 C ATOM 1029 CG1 VAL A 69 -2.117 -6.927 7.095 1.00 1.44 C ATOM 1030 CG2 VAL A 69 -0.459 -8.468 6.034 1.00 1.51 C ATOM 0 H VAL A 69 2.011 -6.620 5.588 1.00 0.69 H new ATOM 0 HA VAL A 69 -0.041 -5.831 5.534 1.00 0.67 H new ATOM 0 HB VAL A 69 -0.310 -7.618 7.991 1.00 0.77 H new ATOM 0 HG11 VAL A 69 -2.698 -7.795 7.408 1.00 1.44 H new ATOM 0 HG12 VAL A 69 -2.240 -6.126 7.824 1.00 1.44 H new ATOM 0 HG13 VAL A 69 -2.468 -6.588 6.120 1.00 1.44 H new ATOM 0 HG21 VAL A 69 -1.068 -9.312 6.357 1.00 1.51 H new ATOM 0 HG22 VAL A 69 -0.766 -8.161 5.034 1.00 1.51 H new ATOM 0 HG23 VAL A 69 0.590 -8.764 6.017 1.00 1.51 H new ATOM 1040 N TYR A 70 -0.327 -3.729 6.806 1.00 0.69 N ATOM 1041 CA TYR A 70 -0.544 -2.463 7.513 1.00 0.82 C ATOM 1042 C TYR A 70 -1.909 -1.835 7.181 1.00 0.90 C ATOM 1043 O TYR A 70 -2.876 -2.525 6.797 1.00 0.92 O ATOM 1044 CB TYR A 70 0.560 -1.469 7.146 1.00 0.80 C ATOM 1045 CG TYR A 70 1.915 -1.801 7.735 1.00 0.85 C ATOM 1046 CD1 TYR A 70 2.122 -2.997 8.392 1.00 1.34 C ATOM 1047 CD2 TYR A 70 2.972 -0.917 7.656 1.00 1.00 C ATOM 1048 CE1 TYR A 70 3.322 -3.306 8.952 1.00 1.43 C ATOM 1049 CE2 TYR A 70 4.192 -1.216 8.210 1.00 1.12 C ATOM 1050 CZ TYR A 70 4.418 -2.398 8.760 1.00 1.11 C ATOM 1051 OH TYR A 70 5.581 -2.719 9.441 1.00 1.28 O ATOM 0 H TYR A 70 -0.356 -3.647 5.790 1.00 0.69 H new ATOM 0 HA TYR A 70 -0.524 -2.684 8.580 1.00 0.82 H new ATOM 0 HB2 TYR A 70 0.649 -1.426 6.060 1.00 0.80 H new ATOM 0 HB3 TYR A 70 0.264 -0.475 7.481 1.00 0.80 H new ATOM 0 HD1 TYR A 70 1.310 -3.706 8.463 1.00 1.34 H new ATOM 0 HD2 TYR A 70 2.837 0.027 7.149 1.00 1.00 H new ATOM 0 HE1 TYR A 70 3.448 -4.212 9.527 1.00 1.43 H new ATOM 0 HE2 TYR A 70 4.978 -0.476 8.197 1.00 1.12 H new ATOM 0 HH TYR A 70 6.268 -2.047 9.249 1.00 1.28 H new ATOM 1061 N GLY A 71 -1.966 -0.505 7.336 1.00 1.04 N ATOM 1062 CA GLY A 71 -3.182 0.247 7.101 1.00 1.17 C ATOM 1063 C GLY A 71 -2.902 1.597 6.455 1.00 1.20 C ATOM 1064 O GLY A 71 -3.656 2.553 6.635 1.00 1.49 O ATOM 0 H GLY A 71 -1.172 0.065 7.626 1.00 1.04 H new ATOM 0 HA2 GLY A 71 -3.847 -0.331 6.459 1.00 1.17 H new ATOM 0 HA3 GLY A 71 -3.703 0.399 8.046 1.00 1.17 H new ATOM 1068 N ASN A 72 -1.810 1.669 5.699 1.00 1.02 N ATOM 1069 CA ASN A 72 -1.436 2.890 4.982 1.00 1.05 C ATOM 1070 C ASN A 72 -2.227 2.983 3.671 1.00 1.32 C ATOM 1071 O ASN A 72 -2.010 2.175 2.774 1.00 1.83 O ATOM 1072 CB ASN A 72 0.081 2.885 4.687 1.00 0.86 C ATOM 1073 CG ASN A 72 0.478 3.992 3.757 1.00 0.90 C ATOM 1074 OD1 ASN A 72 0.883 5.057 4.191 1.00 1.55 O ATOM 1075 ND2 ASN A 72 0.337 3.754 2.471 1.00 1.31 N ATOM 0 H ASN A 72 -1.163 0.892 5.565 1.00 1.02 H new ATOM 0 HA ASN A 72 -1.671 3.755 5.602 1.00 1.05 H new ATOM 0 HB2 ASN A 72 0.632 2.983 5.622 1.00 0.86 H new ATOM 0 HB3 ASN A 72 0.362 1.927 4.250 1.00 0.86 H new ATOM 0 HD21 ASN A 72 0.570 4.477 1.790 1.00 1.31 H new ATOM 0 HD22 ASN A 72 -0.006 2.847 2.155 1.00 1.31 H new ATOM 1082 N VAL A 73 -3.141 3.960 3.537 1.00 1.43 N ATOM 1083 CA VAL A 73 -4.032 3.958 2.370 1.00 1.78 C ATOM 1084 C VAL A 73 -4.276 5.299 1.685 1.00 1.54 C ATOM 1085 O VAL A 73 -3.738 5.547 0.614 1.00 2.08 O ATOM 1086 CB VAL A 73 -5.374 3.280 2.676 1.00 2.40 C ATOM 1087 CG1 VAL A 73 -5.154 1.799 2.755 1.00 2.93 C ATOM 1088 CG2 VAL A 73 -6.000 3.775 3.972 1.00 3.06 C ATOM 0 H VAL A 73 -3.278 4.729 4.193 1.00 1.43 H new ATOM 0 HA VAL A 73 -3.463 3.375 1.645 1.00 1.78 H new ATOM 0 HB VAL A 73 -6.068 3.531 1.874 1.00 2.40 H new ATOM 0 HG11 VAL A 73 -6.099 1.302 2.972 1.00 2.93 H new ATOM 0 HG12 VAL A 73 -4.764 1.438 1.803 1.00 2.93 H new ATOM 0 HG13 VAL A 73 -4.438 1.579 3.547 1.00 2.93 H new ATOM 0 HG21 VAL A 73 -6.947 3.261 4.138 1.00 3.06 H new ATOM 0 HG22 VAL A 73 -5.325 3.570 4.803 1.00 3.06 H new ATOM 0 HG23 VAL A 73 -6.176 4.848 3.904 1.00 3.06 H new ATOM 1098 N THR A 74 -5.133 6.131 2.238 1.00 1.27 N ATOM 1099 CA THR A 74 -5.516 7.351 1.535 1.00 1.39 C ATOM 1100 C THR A 74 -5.967 8.523 2.434 1.00 1.32 C ATOM 1101 O THR A 74 -5.580 9.658 2.156 1.00 1.60 O ATOM 1102 CB THR A 74 -6.594 7.059 0.472 1.00 1.90 C ATOM 1103 OG1 THR A 74 -6.789 8.202 -0.368 1.00 2.46 O ATOM 1104 CG2 THR A 74 -7.920 6.680 1.115 1.00 2.49 C ATOM 0 H THR A 74 -5.572 5.997 3.149 1.00 1.27 H new ATOM 0 HA THR A 74 -4.594 7.688 1.061 1.00 1.39 H new ATOM 0 HB THR A 74 -6.243 6.218 -0.126 1.00 1.90 H new ATOM 0 HG1 THR A 74 -6.579 7.966 -1.296 1.00 2.46 H new ATOM 0 HG21 THR A 74 -8.658 6.481 0.338 1.00 2.49 H new ATOM 0 HG22 THR A 74 -7.786 5.787 1.726 1.00 2.49 H new ATOM 0 HG23 THR A 74 -8.267 7.500 1.743 1.00 2.49 H new ATOM 1112 N PRO A 75 -6.777 8.311 3.517 1.00 1.58 N ATOM 1113 CA PRO A 75 -7.382 9.424 4.273 1.00 1.81 C ATOM 1114 C PRO A 75 -6.370 10.123 5.167 1.00 1.51 C ATOM 1115 O PRO A 75 -6.534 10.194 6.385 1.00 1.78 O ATOM 1116 CB PRO A 75 -8.474 8.751 5.125 1.00 2.39 C ATOM 1117 CG PRO A 75 -8.520 7.327 4.678 1.00 2.65 C ATOM 1118 CD PRO A 75 -7.165 7.027 4.111 1.00 2.23 C ATOM 0 HA PRO A 75 -7.769 10.197 3.609 1.00 1.81 H new ATOM 0 HB2 PRO A 75 -8.239 8.820 6.187 1.00 2.39 H new ATOM 0 HB3 PRO A 75 -9.438 9.238 4.980 1.00 2.39 H new ATOM 0 HG2 PRO A 75 -8.749 6.664 5.512 1.00 2.65 H new ATOM 0 HG3 PRO A 75 -9.298 7.178 3.929 1.00 2.65 H new ATOM 0 HD2 PRO A 75 -6.464 6.709 4.882 1.00 2.23 H new ATOM 0 HD3 PRO A 75 -7.204 6.231 3.367 1.00 2.23 H new ATOM 1126 N GLY A 76 -5.305 10.610 4.552 1.00 1.33 N ATOM 1127 CA GLY A 76 -4.236 11.232 5.291 1.00 1.40 C ATOM 1128 C GLY A 76 -3.367 10.207 5.978 1.00 1.19 C ATOM 1129 O GLY A 76 -2.284 10.525 6.454 1.00 1.24 O ATOM 0 H GLY A 76 -5.164 10.583 3.542 1.00 1.33 H new ATOM 0 HA2 GLY A 76 -3.627 11.832 4.615 1.00 1.40 H new ATOM 0 HA3 GLY A 76 -4.654 11.912 6.033 1.00 1.40 H new ATOM 1133 N GLN A 77 -3.804 8.949 5.927 1.00 1.05 N ATOM 1134 CA GLN A 77 -3.186 7.886 6.710 1.00 1.07 C ATOM 1135 C GLN A 77 -1.876 7.571 6.070 1.00 0.83 C ATOM 1136 O GLN A 77 -0.873 7.318 6.717 1.00 0.84 O ATOM 1137 CB GLN A 77 -4.045 6.611 6.738 1.00 1.23 C ATOM 1138 CG GLN A 77 -5.512 6.856 7.017 1.00 1.61 C ATOM 1139 CD GLN A 77 -6.227 5.627 7.536 1.00 1.73 C ATOM 1140 OE1 GLN A 77 -7.163 5.732 8.322 1.00 1.86 O ATOM 1141 NE2 GLN A 77 -5.817 4.458 7.073 1.00 1.87 N ATOM 0 H GLN A 77 -4.587 8.643 5.349 1.00 1.05 H new ATOM 0 HA GLN A 77 -3.073 8.224 7.740 1.00 1.07 H new ATOM 0 HB2 GLN A 77 -3.949 6.101 5.779 1.00 1.23 H new ATOM 0 HB3 GLN A 77 -3.650 5.937 7.498 1.00 1.23 H new ATOM 0 HG2 GLN A 77 -5.608 7.661 7.746 1.00 1.61 H new ATOM 0 HG3 GLN A 77 -5.999 7.194 6.102 1.00 1.61 H new ATOM 0 HE21 GLN A 77 -5.034 4.414 6.420 1.00 1.87 H new ATOM 0 HE22 GLN A 77 -6.283 3.600 7.369 1.00 1.87 H new ATOM 1150 N VAL A 78 -1.913 7.664 4.778 1.00 0.69 N ATOM 1151 CA VAL A 78 -0.788 7.402 3.953 1.00 0.59 C ATOM 1152 C VAL A 78 0.423 8.168 4.432 1.00 0.55 C ATOM 1153 O VAL A 78 1.410 7.573 4.785 1.00 0.52 O ATOM 1154 CB VAL A 78 -1.090 7.782 2.508 1.00 0.63 C ATOM 1155 CG1 VAL A 78 -1.325 6.550 1.671 1.00 0.92 C ATOM 1156 CG2 VAL A 78 -2.281 8.692 2.442 1.00 0.97 C ATOM 0 H VAL A 78 -2.750 7.931 4.260 1.00 0.69 H new ATOM 0 HA VAL A 78 -0.573 6.335 4.009 1.00 0.59 H new ATOM 0 HB VAL A 78 -0.226 8.311 2.107 1.00 0.63 H new ATOM 0 HG11 VAL A 78 -1.539 6.844 0.643 1.00 0.92 H new ATOM 0 HG12 VAL A 78 -0.435 5.921 1.691 1.00 0.92 H new ATOM 0 HG13 VAL A 78 -2.172 5.993 2.073 1.00 0.92 H new ATOM 0 HG21 VAL A 78 -2.482 8.953 1.403 1.00 0.97 H new ATOM 0 HG22 VAL A 78 -3.149 8.186 2.864 1.00 0.97 H new ATOM 0 HG23 VAL A 78 -2.078 9.599 3.011 1.00 0.97 H new ATOM 1166 N LYS A 79 0.304 9.478 4.545 1.00 0.66 N ATOM 1167 CA LYS A 79 1.471 10.326 4.724 1.00 0.76 C ATOM 1168 C LYS A 79 2.268 9.844 5.918 1.00 0.71 C ATOM 1169 O LYS A 79 3.474 9.632 5.852 1.00 0.69 O ATOM 1170 CB LYS A 79 1.037 11.781 4.926 1.00 1.01 C ATOM 1171 CG LYS A 79 0.246 12.343 3.753 1.00 1.56 C ATOM 1172 CD LYS A 79 -0.332 13.715 4.063 1.00 1.70 C ATOM 1173 CE LYS A 79 -1.365 13.650 5.179 1.00 1.81 C ATOM 1174 NZ LYS A 79 -2.035 14.959 5.388 1.00 2.13 N ATOM 0 H LYS A 79 -0.585 9.978 4.516 1.00 0.66 H new ATOM 0 HA LYS A 79 2.097 10.272 3.833 1.00 0.76 H new ATOM 0 HB2 LYS A 79 0.431 11.850 5.830 1.00 1.01 H new ATOM 0 HB3 LYS A 79 1.921 12.397 5.087 1.00 1.01 H new ATOM 0 HG2 LYS A 79 0.893 12.411 2.878 1.00 1.56 H new ATOM 0 HG3 LYS A 79 -0.563 11.658 3.499 1.00 1.56 H new ATOM 0 HD2 LYS A 79 0.472 14.393 4.350 1.00 1.70 H new ATOM 0 HD3 LYS A 79 -0.791 14.128 3.165 1.00 1.70 H new ATOM 0 HE2 LYS A 79 -2.112 12.894 4.939 1.00 1.81 H new ATOM 0 HE3 LYS A 79 -0.881 13.338 6.104 1.00 1.81 H new ATOM 0 HZ1 LYS A 79 -2.731 14.874 6.156 1.00 2.13 H new ATOM 0 HZ2 LYS A 79 -1.325 15.676 5.642 1.00 2.13 H new ATOM 0 HZ3 LYS A 79 -2.518 15.245 4.513 1.00 2.13 H new ATOM 1188 N LYS A 80 1.552 9.575 6.979 1.00 0.77 N ATOM 1189 CA LYS A 80 2.175 9.250 8.232 1.00 0.85 C ATOM 1190 C LYS A 80 2.501 7.778 8.308 1.00 0.77 C ATOM 1191 O LYS A 80 3.565 7.390 8.792 1.00 0.79 O ATOM 1192 CB LYS A 80 1.284 9.702 9.376 1.00 1.14 C ATOM 1193 CG LYS A 80 -0.050 10.282 8.926 1.00 1.18 C ATOM 1194 CD LYS A 80 -1.125 9.229 8.813 1.00 1.40 C ATOM 1195 CE LYS A 80 -1.214 8.360 10.059 1.00 2.03 C ATOM 1196 NZ LYS A 80 -1.697 9.122 11.239 1.00 2.41 N ATOM 0 H LYS A 80 0.532 9.575 6.998 1.00 0.77 H new ATOM 0 HA LYS A 80 3.123 9.782 8.313 1.00 0.85 H new ATOM 0 HB2 LYS A 80 1.097 8.854 10.035 1.00 1.14 H new ATOM 0 HB3 LYS A 80 1.815 10.451 9.963 1.00 1.14 H new ATOM 0 HG2 LYS A 80 -0.368 11.048 9.634 1.00 1.18 H new ATOM 0 HG3 LYS A 80 0.077 10.773 7.961 1.00 1.18 H new ATOM 0 HD2 LYS A 80 -2.087 9.712 8.640 1.00 1.40 H new ATOM 0 HD3 LYS A 80 -0.924 8.599 7.947 1.00 1.40 H new ATOM 0 HE2 LYS A 80 -1.886 7.523 9.869 1.00 2.03 H new ATOM 0 HE3 LYS A 80 -0.233 7.938 10.277 1.00 2.03 H new ATOM 0 HZ1 LYS A 80 -1.742 8.491 12.065 1.00 2.41 H new ATOM 0 HZ2 LYS A 80 -1.043 9.906 11.437 1.00 2.41 H new ATOM 0 HZ3 LYS A 80 -2.644 9.503 11.042 1.00 2.41 H new ATOM 1210 N ILE A 81 1.586 6.959 7.829 1.00 0.76 N ATOM 1211 CA ILE A 81 1.830 5.529 7.774 1.00 0.81 C ATOM 1212 C ILE A 81 2.898 5.225 6.714 1.00 0.70 C ATOM 1213 O ILE A 81 3.434 4.131 6.651 1.00 0.84 O ATOM 1214 CB ILE A 81 0.538 4.708 7.525 1.00 0.93 C ATOM 1215 CG1 ILE A 81 -0.568 5.116 8.507 1.00 1.08 C ATOM 1216 CG2 ILE A 81 0.822 3.216 7.694 1.00 1.07 C ATOM 1217 CD1 ILE A 81 -0.229 4.856 9.958 1.00 1.23 C ATOM 0 H ILE A 81 0.676 7.253 7.475 1.00 0.76 H new ATOM 0 HA ILE A 81 2.197 5.219 8.752 1.00 0.81 H new ATOM 0 HB ILE A 81 0.205 4.910 6.507 1.00 0.93 H new ATOM 0 HG12 ILE A 81 -0.780 6.177 8.379 1.00 1.08 H new ATOM 0 HG13 ILE A 81 -1.481 4.576 8.255 1.00 1.08 H new ATOM 0 HG21 ILE A 81 -0.092 2.649 7.517 1.00 1.07 H new ATOM 0 HG22 ILE A 81 1.585 2.907 6.979 1.00 1.07 H new ATOM 0 HG23 ILE A 81 1.176 3.026 8.707 1.00 1.07 H new ATOM 0 HD11 ILE A 81 -1.061 5.171 10.588 1.00 1.23 H new ATOM 0 HD12 ILE A 81 -0.046 3.791 10.104 1.00 1.23 H new ATOM 0 HD13 ILE A 81 0.665 5.418 10.229 1.00 1.23 H new ATOM 1229 N LEU A 82 3.174 6.194 5.850 1.00 0.54 N ATOM 1230 CA LEU A 82 4.285 6.105 4.919 1.00 0.54 C ATOM 1231 C LEU A 82 5.593 5.936 5.674 1.00 0.59 C ATOM 1232 O LEU A 82 6.461 5.169 5.268 1.00 0.65 O ATOM 1233 CB LEU A 82 4.349 7.345 4.030 1.00 0.51 C ATOM 1234 CG LEU A 82 5.594 7.430 3.149 1.00 0.63 C ATOM 1235 CD1 LEU A 82 5.645 6.275 2.163 1.00 0.79 C ATOM 1236 CD2 LEU A 82 5.642 8.762 2.419 1.00 0.76 C ATOM 0 H LEU A 82 2.636 7.057 5.777 1.00 0.54 H new ATOM 0 HA LEU A 82 4.128 5.234 4.283 1.00 0.54 H new ATOM 0 HB2 LEU A 82 3.466 7.365 3.392 1.00 0.51 H new ATOM 0 HB3 LEU A 82 4.305 8.232 4.662 1.00 0.51 H new ATOM 0 HG LEU A 82 6.470 7.359 3.794 1.00 0.63 H new ATOM 0 HD11 LEU A 82 6.541 6.360 1.549 1.00 0.79 H new ATOM 0 HD12 LEU A 82 5.668 5.332 2.709 1.00 0.79 H new ATOM 0 HD13 LEU A 82 4.763 6.303 1.524 1.00 0.79 H new ATOM 0 HD21 LEU A 82 6.536 8.804 1.797 1.00 0.76 H new ATOM 0 HD22 LEU A 82 4.757 8.865 1.791 1.00 0.76 H new ATOM 0 HD23 LEU A 82 5.667 9.574 3.145 1.00 0.76 H new ATOM 1248 N ALA A 83 5.742 6.680 6.770 1.00 0.62 N ATOM 1249 CA ALA A 83 6.890 6.493 7.648 1.00 0.73 C ATOM 1250 C ALA A 83 6.932 5.047 8.126 1.00 0.74 C ATOM 1251 O ALA A 83 8.000 4.475 8.359 1.00 0.88 O ATOM 1252 CB ALA A 83 6.827 7.450 8.831 1.00 0.84 C ATOM 0 H ALA A 83 5.091 7.407 7.066 1.00 0.62 H new ATOM 0 HA ALA A 83 7.802 6.712 7.093 1.00 0.73 H new ATOM 0 HB1 ALA A 83 7.694 7.293 9.473 1.00 0.84 H new ATOM 0 HB2 ALA A 83 6.826 8.478 8.468 1.00 0.84 H new ATOM 0 HB3 ALA A 83 5.916 7.266 9.400 1.00 0.84 H new ATOM 1258 N GLU A 84 5.744 4.478 8.279 1.00 0.64 N ATOM 1259 CA GLU A 84 5.577 3.081 8.643 1.00 0.72 C ATOM 1260 C GLU A 84 5.949 2.143 7.503 1.00 0.72 C ATOM 1261 O GLU A 84 6.434 1.034 7.743 1.00 0.89 O ATOM 1262 CB GLU A 84 4.140 2.823 9.062 1.00 0.82 C ATOM 1263 CG GLU A 84 3.977 2.560 10.544 1.00 1.27 C ATOM 1264 CD GLU A 84 4.517 3.684 11.399 1.00 1.49 C ATOM 1265 OE1 GLU A 84 5.717 3.653 11.739 1.00 2.09 O ATOM 1266 OE2 GLU A 84 3.746 4.612 11.718 1.00 1.93 O ATOM 0 H GLU A 84 4.864 4.978 8.153 1.00 0.64 H new ATOM 0 HA GLU A 84 6.252 2.879 9.475 1.00 0.72 H new ATOM 0 HB2 GLU A 84 3.530 3.683 8.785 1.00 0.82 H new ATOM 0 HB3 GLU A 84 3.756 1.968 8.506 1.00 0.82 H new ATOM 0 HG2 GLU A 84 2.921 2.413 10.769 1.00 1.27 H new ATOM 0 HG3 GLU A 84 4.490 1.634 10.803 1.00 1.27 H new ATOM 1273 N TYR A 85 5.732 2.590 6.273 1.00 0.66 N ATOM 1274 CA TYR A 85 5.861 1.735 5.132 1.00 0.80 C ATOM 1275 C TYR A 85 7.309 1.529 4.738 1.00 1.09 C ATOM 1276 O TYR A 85 7.783 0.385 4.873 1.00 1.77 O ATOM 1277 CB TYR A 85 5.032 2.277 3.989 1.00 0.75 C ATOM 1278 CG TYR A 85 3.730 1.605 4.007 1.00 0.68 C ATOM 1279 CD1 TYR A 85 3.279 1.094 5.171 1.00 0.76 C ATOM 1280 CD2 TYR A 85 3.016 1.394 2.883 1.00 0.71 C ATOM 1281 CE1 TYR A 85 2.145 0.386 5.242 1.00 0.84 C ATOM 1282 CE2 TYR A 85 1.847 0.685 2.939 1.00 0.76 C ATOM 1283 CZ TYR A 85 1.414 0.171 4.123 1.00 0.80 C ATOM 1284 OH TYR A 85 0.244 -0.554 4.184 1.00 0.96 O ATOM 1285 OXT TYR A 85 7.981 2.509 4.353 1.00 1.53 O ATOM 0 H TYR A 85 5.464 3.550 6.054 1.00 0.66 H new ATOM 0 HA TYR A 85 5.479 0.749 5.395 1.00 0.80 H new ATOM 0 HB2 TYR A 85 4.905 3.355 4.090 1.00 0.75 H new ATOM 0 HB3 TYR A 85 5.536 2.103 3.038 1.00 0.75 H new ATOM 0 HD1 TYR A 85 3.850 1.261 6.073 1.00 0.76 H new ATOM 0 HD2 TYR A 85 3.366 1.784 1.939 1.00 0.71 H new ATOM 0 HE1 TYR A 85 1.814 -0.013 6.190 1.00 0.84 H new ATOM 0 HE2 TYR A 85 1.266 0.533 2.041 1.00 0.76 H new ATOM 0 HH TYR A 85 0.437 -1.501 4.022 1.00 0.96 H new