USER MOD reduce.3.24.130724 H: found=0, std=0, add=538, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 535 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 28 LYS NZ :NH3+ 146:sc= 1.87 (180deg=0.521) USER MOD Set 1.2: A 29 HIS : no HE2:sc= 1.14 K(o=4.2,f=-14!) USER MOD Set 1.3: A 61 THR OG1 : rot 73:sc= 1.18 USER MOD Set 2.1: A 14 THR OG1 : rot 180:sc= 0.208 USER MOD Set 2.2: A 17 SER OG : rot 180:sc= 0.0682 USER MOD Set 2.3: A 18 CYS SG : rot 121:sc= 0.171 USER MOD Single : A 13 MET CE :methyl -165:sc= -0.289 (180deg=-0.571) USER MOD Single : A 15 CYS SG : rot 180:sc= -0.0816 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.251 F(o=-1.3,f=-0.25) USER MOD Single : A 21 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0062) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 12:sc= 0.413 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 50:sc= -0.78 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -23:sc= 0.567 USER MOD Single : A 42 ASN : amide:sc= 0.114 K(o=0.11,f=-2.5!) USER MOD Single : A 43 LYS NZ :NH3+ -167:sc= 0.502 (180deg=-0.914!) USER MOD Single : A 45 HIS : no HE2:sc= -2.25 K(o=-2.3,f=-3.9!) USER MOD Single : A 47 LYS NZ :NH3+ -176:sc=-0.00262 (180deg=-0.0192) USER MOD Single : A 48 TYR OH : rot 150:sc= 0 USER MOD Single : A 60 HIS : no HE2:sc= 0.446 K(o=0.45,f=-8.9!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot -79:sc= 0.874 USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 5 8.719 -4.555 3.903 1.00 1.27 N ATOM 47 CA VAL A 5 8.427 -3.126 3.923 1.00 1.26 C ATOM 48 C VAL A 5 8.413 -2.635 2.472 1.00 1.06 C ATOM 49 O VAL A 5 9.367 -2.015 1.993 1.00 1.57 O ATOM 50 CB VAL A 5 9.420 -2.324 4.798 1.00 1.40 C ATOM 51 CG1 VAL A 5 9.053 -0.829 4.812 1.00 2.76 C ATOM 52 CG2 VAL A 5 9.409 -2.776 6.263 1.00 1.95 C ATOM 0 HA VAL A 5 7.454 -2.961 4.385 1.00 1.26 H new ATOM 0 HB VAL A 5 10.401 -2.499 4.357 1.00 1.40 H new ATOM 0 HG11 VAL A 5 9.765 -0.285 5.433 1.00 2.76 H new ATOM 0 HG12 VAL A 5 9.085 -0.437 3.795 1.00 2.76 H new ATOM 0 HG13 VAL A 5 8.049 -0.705 5.217 1.00 2.76 H new ATOM 0 HG21 VAL A 5 10.123 -2.181 6.833 1.00 1.95 H new ATOM 0 HG22 VAL A 5 8.410 -2.640 6.678 1.00 1.95 H new ATOM 0 HG23 VAL A 5 9.686 -3.829 6.321 1.00 1.95 H new ATOM 62 N LEU A 6 7.302 -2.861 1.775 1.00 0.79 N ATOM 63 CA LEU A 6 7.026 -2.179 0.524 1.00 0.98 C ATOM 64 C LEU A 6 6.436 -0.817 0.876 1.00 0.83 C ATOM 65 O LEU A 6 5.226 -0.657 1.014 1.00 1.08 O ATOM 66 CB LEU A 6 6.124 -3.031 -0.387 1.00 1.37 C ATOM 67 CG LEU A 6 6.793 -3.433 -1.716 1.00 1.77 C ATOM 68 CD1 LEU A 6 6.916 -2.240 -2.670 1.00 1.76 C ATOM 69 CD2 LEU A 6 8.168 -4.098 -1.539 1.00 3.00 C ATOM 0 H LEU A 6 6.576 -3.517 2.063 1.00 0.79 H new ATOM 0 HA LEU A 6 7.935 -2.027 -0.058 1.00 0.98 H new ATOM 0 HB2 LEU A 6 5.829 -3.933 0.149 1.00 1.37 H new ATOM 0 HB3 LEU A 6 5.211 -2.475 -0.603 1.00 1.37 H new ATOM 0 HG LEU A 6 6.129 -4.179 -2.152 1.00 1.77 H new ATOM 0 HD11 LEU A 6 7.392 -2.562 -3.596 1.00 1.76 H new ATOM 0 HD12 LEU A 6 5.924 -1.846 -2.890 1.00 1.76 H new ATOM 0 HD13 LEU A 6 7.520 -1.462 -2.203 1.00 1.76 H new ATOM 0 HD21 LEU A 6 8.577 -4.353 -2.516 1.00 3.00 H new ATOM 0 HD22 LEU A 6 8.843 -3.409 -1.032 1.00 3.00 H new ATOM 0 HD23 LEU A 6 8.060 -5.004 -0.943 1.00 3.00 H new ATOM 81 N GLU A 7 7.316 0.170 1.039 1.00 0.79 N ATOM 82 CA GLU A 7 6.928 1.555 0.873 1.00 0.59 C ATOM 83 C GLU A 7 6.603 1.798 -0.602 1.00 0.69 C ATOM 84 O GLU A 7 7.397 1.436 -1.470 1.00 1.11 O ATOM 85 CB GLU A 7 8.074 2.483 1.270 1.00 0.69 C ATOM 86 CG GLU A 7 8.254 2.687 2.779 1.00 0.78 C ATOM 87 CD GLU A 7 8.920 4.030 3.044 1.00 1.30 C ATOM 88 OE1 GLU A 7 9.716 4.463 2.183 1.00 2.47 O ATOM 89 OE2 GLU A 7 8.485 4.755 3.965 1.00 2.04 O ATOM 0 H GLU A 7 8.296 0.029 1.285 1.00 0.79 H new ATOM 0 HA GLU A 7 6.064 1.759 1.505 1.00 0.59 H new ATOM 0 HB2 GLU A 7 9.002 2.085 0.860 1.00 0.69 H new ATOM 0 HB3 GLU A 7 7.911 3.455 0.805 1.00 0.69 H new ATOM 0 HG2 GLU A 7 7.286 2.646 3.278 1.00 0.78 H new ATOM 0 HG3 GLU A 7 8.861 1.882 3.194 1.00 0.78 H new ATOM 96 N LEU A 8 5.484 2.466 -0.878 1.00 0.54 N ATOM 97 CA LEU A 8 5.162 3.003 -2.191 1.00 0.63 C ATOM 98 C LEU A 8 4.381 4.305 -1.978 1.00 0.62 C ATOM 99 O LEU A 8 3.560 4.382 -1.064 1.00 0.68 O ATOM 100 CB LEU A 8 4.447 1.936 -3.050 1.00 0.83 C ATOM 101 CG LEU A 8 3.193 1.314 -2.406 1.00 0.62 C ATOM 102 CD1 LEU A 8 1.933 2.052 -2.855 1.00 1.34 C ATOM 103 CD2 LEU A 8 3.075 -0.148 -2.851 1.00 1.44 C ATOM 0 H LEU A 8 4.765 2.650 -0.179 1.00 0.54 H new ATOM 0 HA LEU A 8 6.053 3.253 -2.767 1.00 0.63 H new ATOM 0 HB2 LEU A 8 4.163 2.387 -4.001 1.00 0.83 H new ATOM 0 HB3 LEU A 8 5.155 1.138 -3.275 1.00 0.83 H new ATOM 0 HG LEU A 8 3.288 1.387 -1.323 1.00 0.62 H new ATOM 0 HD11 LEU A 8 1.059 1.597 -2.389 1.00 1.34 H new ATOM 0 HD12 LEU A 8 1.999 3.099 -2.558 1.00 1.34 H new ATOM 0 HD13 LEU A 8 1.841 1.988 -3.939 1.00 1.34 H new ATOM 0 HD21 LEU A 8 2.190 -0.595 -2.399 1.00 1.44 H new ATOM 0 HD22 LEU A 8 2.990 -0.192 -3.937 1.00 1.44 H new ATOM 0 HD23 LEU A 8 3.961 -0.698 -2.534 1.00 1.44 H new ATOM 115 N VAL A 9 4.678 5.357 -2.747 1.00 0.66 N ATOM 116 CA VAL A 9 3.905 6.593 -2.721 1.00 0.74 C ATOM 117 C VAL A 9 2.532 6.302 -3.319 1.00 0.77 C ATOM 118 O VAL A 9 2.417 5.481 -4.219 1.00 1.12 O ATOM 119 CB VAL A 9 4.651 7.744 -3.431 1.00 0.98 C ATOM 120 CG1 VAL A 9 3.733 8.791 -4.085 1.00 1.32 C ATOM 121 CG2 VAL A 9 5.529 8.493 -2.417 1.00 1.09 C ATOM 0 H VAL A 9 5.460 5.372 -3.402 1.00 0.66 H new ATOM 0 HA VAL A 9 3.772 6.939 -1.696 1.00 0.74 H new ATOM 0 HB VAL A 9 5.229 7.263 -4.221 1.00 0.98 H new ATOM 0 HG11 VAL A 9 4.340 9.562 -4.560 1.00 1.32 H new ATOM 0 HG12 VAL A 9 3.107 8.308 -4.836 1.00 1.32 H new ATOM 0 HG13 VAL A 9 3.100 9.246 -3.323 1.00 1.32 H new ATOM 0 HG21 VAL A 9 6.054 9.305 -2.920 1.00 1.09 H new ATOM 0 HG22 VAL A 9 4.902 8.903 -1.625 1.00 1.09 H new ATOM 0 HG23 VAL A 9 6.255 7.804 -1.985 1.00 1.09 H new ATOM 131 N VAL A 10 1.503 6.968 -2.803 1.00 0.63 N ATOM 132 CA VAL A 10 0.130 6.985 -3.271 1.00 0.58 C ATOM 133 C VAL A 10 -0.382 8.378 -2.904 1.00 0.71 C ATOM 134 O VAL A 10 -0.641 8.640 -1.730 1.00 1.23 O ATOM 135 CB VAL A 10 -0.740 5.934 -2.556 1.00 0.61 C ATOM 136 CG1 VAL A 10 -1.025 4.716 -3.427 1.00 1.34 C ATOM 137 CG2 VAL A 10 -0.141 5.439 -1.242 1.00 1.20 C ATOM 0 H VAL A 10 1.623 7.557 -1.979 1.00 0.63 H new ATOM 0 HA VAL A 10 0.081 6.760 -4.336 1.00 0.58 H new ATOM 0 HB VAL A 10 -1.668 6.465 -2.345 1.00 0.61 H new ATOM 0 HG11 VAL A 10 -1.642 4.009 -2.873 1.00 1.34 H new ATOM 0 HG12 VAL A 10 -1.552 5.029 -4.328 1.00 1.34 H new ATOM 0 HG13 VAL A 10 -0.085 4.239 -3.704 1.00 1.34 H new ATOM 0 HG21 VAL A 10 -0.807 4.701 -0.794 1.00 1.20 H new ATOM 0 HG22 VAL A 10 0.830 4.982 -1.434 1.00 1.20 H new ATOM 0 HG23 VAL A 10 -0.018 6.279 -0.559 1.00 1.20 H new ATOM 147 N ARG A 11 -0.527 9.277 -3.875 1.00 0.68 N ATOM 148 CA ARG A 11 -1.279 10.505 -3.649 1.00 0.92 C ATOM 149 C ARG A 11 -2.755 10.221 -3.925 1.00 0.83 C ATOM 150 O ARG A 11 -3.084 9.196 -4.524 1.00 0.81 O ATOM 151 CB ARG A 11 -0.692 11.673 -4.457 1.00 1.39 C ATOM 152 CG ARG A 11 -0.908 11.576 -5.971 1.00 1.62 C ATOM 153 CD ARG A 11 -2.080 12.443 -6.452 1.00 3.15 C ATOM 154 NE ARG A 11 -2.216 12.315 -7.909 1.00 4.37 N ATOM 155 CZ ARG A 11 -3.198 12.822 -8.666 1.00 5.93 C ATOM 156 NH1 ARG A 11 -4.073 13.678 -8.126 1.00 6.64 N ATOM 157 NH2 ARG A 11 -3.307 12.473 -9.950 1.00 7.24 N ATOM 0 H ARG A 11 -0.139 9.179 -4.813 1.00 0.68 H new ATOM 0 HA ARG A 11 -1.197 10.828 -2.611 1.00 0.92 H new ATOM 0 HB2 ARG A 11 -1.134 12.603 -4.099 1.00 1.39 H new ATOM 0 HB3 ARG A 11 0.378 11.732 -4.259 1.00 1.39 H new ATOM 0 HG2 ARG A 11 0.003 11.883 -6.486 1.00 1.62 H new ATOM 0 HG3 ARG A 11 -1.093 10.537 -6.243 1.00 1.62 H new ATOM 0 HD2 ARG A 11 -3.002 12.132 -5.961 1.00 3.15 H new ATOM 0 HD3 ARG A 11 -1.911 13.485 -6.182 1.00 3.15 H new ATOM 0 HE ARG A 11 -1.490 11.787 -8.393 1.00 4.37 H new ATOM 0 HH11 ARG A 11 -3.990 13.941 -7.144 1.00 6.64 H new ATOM 0 HH12 ARG A 11 -4.823 14.068 -8.696 1.00 6.64 H new ATOM 0 HH21 ARG A 11 -2.641 11.818 -10.359 1.00 7.24 H new ATOM 0 HH22 ARG A 11 -4.056 12.862 -10.522 1.00 7.24 H new ATOM 171 N GLY A 12 -3.637 11.111 -3.462 1.00 0.96 N ATOM 172 CA GLY A 12 -5.085 10.962 -3.584 1.00 1.02 C ATOM 173 C GLY A 12 -5.755 10.704 -2.232 1.00 0.93 C ATOM 174 O GLY A 12 -6.972 10.820 -2.122 1.00 1.02 O ATOM 0 H GLY A 12 -3.358 11.968 -2.985 1.00 0.96 H new ATOM 0 HA2 GLY A 12 -5.505 11.864 -4.030 1.00 1.02 H new ATOM 0 HA3 GLY A 12 -5.308 10.138 -4.261 1.00 1.02 H new ATOM 178 N MET A 13 -4.978 10.372 -1.193 1.00 0.95 N ATOM 179 CA MET A 13 -5.490 10.271 0.166 1.00 0.99 C ATOM 180 C MET A 13 -5.934 11.650 0.663 1.00 1.21 C ATOM 181 O MET A 13 -5.155 12.375 1.276 1.00 1.90 O ATOM 182 CB MET A 13 -4.423 9.674 1.093 1.00 1.08 C ATOM 183 CG MET A 13 -4.329 8.150 1.000 1.00 1.02 C ATOM 184 SD MET A 13 -3.096 7.418 2.104 1.00 1.73 S ATOM 185 CE MET A 13 -1.598 7.813 1.194 1.00 1.07 C ATOM 0 H MET A 13 -3.982 10.168 -1.277 1.00 0.95 H new ATOM 0 HA MET A 13 -6.355 9.608 0.172 1.00 0.99 H new ATOM 0 HB2 MET A 13 -3.454 10.107 0.847 1.00 1.08 H new ATOM 0 HB3 MET A 13 -4.646 9.956 2.122 1.00 1.08 H new ATOM 0 HG2 MET A 13 -5.305 7.722 1.228 1.00 1.02 H new ATOM 0 HG3 MET A 13 -4.091 7.873 -0.027 1.00 1.02 H new ATOM 0 HE1 MET A 13 -0.770 7.217 1.579 1.00 1.07 H new ATOM 0 HE2 MET A 13 -1.745 7.590 0.137 1.00 1.07 H new ATOM 0 HE3 MET A 13 -1.369 8.872 1.312 1.00 1.07 H new ATOM 195 N THR A 14 -7.188 12.014 0.404 1.00 1.02 N ATOM 196 CA THR A 14 -7.748 13.285 0.828 1.00 1.31 C ATOM 197 C THR A 14 -7.913 13.349 2.350 1.00 1.51 C ATOM 198 O THR A 14 -7.746 14.416 2.937 1.00 2.43 O ATOM 199 CB THR A 14 -9.092 13.493 0.120 1.00 1.83 C ATOM 200 OG1 THR A 14 -9.847 12.301 0.200 1.00 3.33 O ATOM 201 CG2 THR A 14 -8.883 13.841 -1.358 1.00 1.88 C ATOM 0 H THR A 14 -7.845 11.427 -0.110 1.00 1.02 H new ATOM 0 HA THR A 14 -7.061 14.086 0.553 1.00 1.31 H new ATOM 0 HB THR A 14 -9.615 14.315 0.608 1.00 1.83 H new ATOM 0 HG1 THR A 14 -10.708 12.429 -0.250 1.00 3.33 H new ATOM 0 HG21 THR A 14 -9.851 13.984 -1.839 1.00 1.88 H new ATOM 0 HG22 THR A 14 -8.300 14.759 -1.437 1.00 1.88 H new ATOM 0 HG23 THR A 14 -8.349 13.029 -1.851 1.00 1.88 H new ATOM 209 N CYS A 15 -8.289 12.237 2.992 1.00 1.41 N ATOM 210 CA CYS A 15 -8.687 12.235 4.395 1.00 1.79 C ATOM 211 C CYS A 15 -8.539 10.827 4.987 1.00 1.59 C ATOM 212 O CYS A 15 -8.308 9.867 4.251 1.00 1.96 O ATOM 213 CB CYS A 15 -10.131 12.755 4.486 1.00 2.20 C ATOM 214 SG CYS A 15 -10.539 13.233 6.179 1.00 3.44 S ATOM 0 H CYS A 15 -8.324 11.318 2.551 1.00 1.41 H new ATOM 0 HA CYS A 15 -8.042 12.890 4.981 1.00 1.79 H new ATOM 0 HB2 CYS A 15 -10.256 13.611 3.822 1.00 2.20 H new ATOM 0 HB3 CYS A 15 -10.822 11.984 4.145 1.00 2.20 H new ATOM 0 HG CYS A 15 -11.763 13.670 6.224 1.00 3.44 H new ATOM 220 N ALA A 16 -8.664 10.697 6.313 1.00 1.68 N ATOM 221 CA ALA A 16 -8.557 9.455 7.072 1.00 1.68 C ATOM 222 C ALA A 16 -9.426 8.322 6.511 1.00 1.45 C ATOM 223 O ALA A 16 -9.091 7.147 6.666 1.00 2.47 O ATOM 224 CB ALA A 16 -8.931 9.727 8.531 1.00 2.08 C ATOM 0 H ALA A 16 -8.852 11.500 6.913 1.00 1.68 H new ATOM 0 HA ALA A 16 -7.524 9.116 6.993 1.00 1.68 H new ATOM 0 HB1 ALA A 16 -8.853 8.803 9.105 1.00 2.08 H new ATOM 0 HB2 ALA A 16 -8.252 10.471 8.948 1.00 2.08 H new ATOM 0 HB3 ALA A 16 -9.954 10.100 8.581 1.00 2.08 H new ATOM 230 N SER A 17 -10.536 8.664 5.854 1.00 0.64 N ATOM 231 CA SER A 17 -11.329 7.719 5.093 1.00 0.51 C ATOM 232 C SER A 17 -10.414 6.929 4.158 1.00 0.45 C ATOM 233 O SER A 17 -10.266 5.724 4.304 1.00 0.52 O ATOM 234 CB SER A 17 -12.383 8.507 4.311 1.00 0.96 C ATOM 235 OG SER A 17 -11.770 9.656 3.750 1.00 2.56 O ATOM 0 H SER A 17 -10.906 9.614 5.840 1.00 0.64 H new ATOM 0 HA SER A 17 -11.830 7.007 5.748 1.00 0.51 H new ATOM 0 HB2 SER A 17 -12.812 7.886 3.525 1.00 0.96 H new ATOM 0 HB3 SER A 17 -13.201 8.799 4.969 1.00 0.96 H new ATOM 0 HG SER A 17 -12.436 10.168 3.245 1.00 2.56 H new ATOM 241 N CYS A 18 -9.770 7.613 3.214 1.00 0.45 N ATOM 242 CA CYS A 18 -8.856 7.002 2.252 1.00 0.44 C ATOM 243 C CYS A 18 -7.817 6.143 2.966 1.00 0.40 C ATOM 244 O CYS A 18 -7.596 4.996 2.578 1.00 0.45 O ATOM 245 CB CYS A 18 -8.146 8.075 1.424 1.00 0.52 C ATOM 246 SG CYS A 18 -9.303 9.071 0.458 1.00 0.73 S ATOM 0 H CYS A 18 -9.870 8.621 3.095 1.00 0.45 H new ATOM 0 HA CYS A 18 -9.446 6.370 1.588 1.00 0.44 H new ATOM 0 HB2 CYS A 18 -7.576 8.725 2.088 1.00 0.52 H new ATOM 0 HB3 CYS A 18 -7.431 7.599 0.753 1.00 0.52 H new ATOM 0 HG CYS A 18 -9.188 10.321 0.797 1.00 0.73 H new ATOM 252 N VAL A 19 -7.201 6.691 4.016 1.00 0.43 N ATOM 253 CA VAL A 19 -6.210 5.999 4.823 1.00 0.46 C ATOM 254 C VAL A 19 -6.734 4.620 5.222 1.00 0.44 C ATOM 255 O VAL A 19 -6.173 3.594 4.828 1.00 0.43 O ATOM 256 CB VAL A 19 -5.828 6.855 6.046 1.00 0.62 C ATOM 257 CG1 VAL A 19 -4.843 6.165 6.996 1.00 0.75 C ATOM 258 CG2 VAL A 19 -5.245 8.199 5.601 1.00 0.73 C ATOM 0 H VAL A 19 -7.384 7.644 4.329 1.00 0.43 H new ATOM 0 HA VAL A 19 -5.302 5.848 4.239 1.00 0.46 H new ATOM 0 HB VAL A 19 -6.754 7.008 6.600 1.00 0.62 H new ATOM 0 HG11 VAL A 19 -4.620 6.827 7.833 1.00 0.75 H new ATOM 0 HG12 VAL A 19 -5.285 5.242 7.371 1.00 0.75 H new ATOM 0 HG13 VAL A 19 -3.922 5.935 6.461 1.00 0.75 H new ATOM 0 HG21 VAL A 19 -4.981 8.790 6.478 1.00 0.73 H new ATOM 0 HG22 VAL A 19 -4.353 8.027 4.998 1.00 0.73 H new ATOM 0 HG23 VAL A 19 -5.985 8.739 5.009 1.00 0.73 H new ATOM 268 N HIS A 20 -7.834 4.593 5.983 1.00 0.53 N ATOM 269 CA HIS A 20 -8.379 3.336 6.457 1.00 0.61 C ATOM 270 C HIS A 20 -8.891 2.498 5.283 1.00 0.58 C ATOM 271 O HIS A 20 -8.921 1.277 5.374 1.00 0.68 O ATOM 272 CB HIS A 20 -9.375 3.577 7.610 1.00 0.75 C ATOM 273 CG HIS A 20 -10.821 3.206 7.391 1.00 0.82 C ATOM 274 ND1 HIS A 20 -11.593 3.466 6.290 1.00 1.27 N flip ATOM 275 CD2 HIS A 20 -11.643 2.644 8.339 1.00 0.67 C flip ATOM 276 CE1 HIS A 20 -12.894 3.037 6.554 1.00 1.35 C flip ATOM 277 NE2 HIS A 20 -12.873 2.557 7.805 1.00 0.98 N flip ATOM 0 H HIS A 20 -8.352 5.421 6.276 1.00 0.53 H new ATOM 0 HA HIS A 20 -7.598 2.721 6.905 1.00 0.61 H new ATOM 0 HB2 HIS A 20 -9.018 3.026 8.480 1.00 0.75 H new ATOM 0 HB3 HIS A 20 -9.338 4.636 7.867 1.00 0.75 H new ATOM 0 HD2 HIS A 20 -11.353 2.330 9.331 1.00 0.67 H new ATOM 0 HE1 HIS A 20 -13.743 3.082 5.888 1.00 1.35 H new ATOM 0 HE2 HIS A 20 -13.685 2.175 8.289 1.00 0.98 H new ATOM 285 N LYS A 21 -9.286 3.130 4.171 1.00 0.50 N ATOM 286 CA LYS A 21 -9.779 2.418 3.004 1.00 0.58 C ATOM 287 C LYS A 21 -8.659 1.546 2.452 1.00 0.58 C ATOM 288 O LYS A 21 -8.859 0.358 2.214 1.00 0.81 O ATOM 289 CB LYS A 21 -10.329 3.377 1.931 1.00 0.61 C ATOM 290 CG LYS A 21 -11.707 2.948 1.411 1.00 1.06 C ATOM 291 CD LYS A 21 -11.645 1.609 0.659 1.00 1.63 C ATOM 292 CE LYS A 21 -12.992 1.231 0.025 1.00 2.36 C ATOM 293 NZ LYS A 21 -14.053 1.012 1.031 1.00 4.34 N ATOM 0 H LYS A 21 -9.270 4.144 4.063 1.00 0.50 H new ATOM 0 HA LYS A 21 -10.617 1.788 3.303 1.00 0.58 H new ATOM 0 HB2 LYS A 21 -10.398 4.382 2.347 1.00 0.61 H new ATOM 0 HB3 LYS A 21 -9.628 3.425 1.097 1.00 0.61 H new ATOM 0 HG2 LYS A 21 -12.400 2.863 2.248 1.00 1.06 H new ATOM 0 HG3 LYS A 21 -12.101 3.719 0.748 1.00 1.06 H new ATOM 0 HD2 LYS A 21 -10.884 1.667 -0.119 1.00 1.63 H new ATOM 0 HD3 LYS A 21 -11.337 0.822 1.348 1.00 1.63 H new ATOM 0 HE2 LYS A 21 -13.302 2.022 -0.658 1.00 2.36 H new ATOM 0 HE3 LYS A 21 -12.868 0.326 -0.570 1.00 2.36 H new ATOM 0 HZ1 LYS A 21 -14.931 0.727 0.553 1.00 4.34 H new ATOM 0 HZ2 LYS A 21 -13.758 0.263 1.689 1.00 4.34 H new ATOM 0 HZ3 LYS A 21 -14.217 1.892 1.560 1.00 4.34 H new ATOM 307 N ILE A 22 -7.483 2.143 2.255 1.00 0.38 N ATOM 308 CA ILE A 22 -6.337 1.445 1.696 1.00 0.36 C ATOM 309 C ILE A 22 -5.926 0.360 2.682 1.00 0.36 C ATOM 310 O ILE A 22 -5.843 -0.809 2.308 1.00 0.43 O ATOM 311 CB ILE A 22 -5.177 2.412 1.394 1.00 0.39 C ATOM 312 CG1 ILE A 22 -5.567 3.466 0.350 1.00 0.37 C ATOM 313 CG2 ILE A 22 -3.994 1.601 0.855 1.00 0.54 C ATOM 314 CD1 ILE A 22 -4.601 4.652 0.290 1.00 0.52 C ATOM 0 H ILE A 22 -7.304 3.122 2.480 1.00 0.38 H new ATOM 0 HA ILE A 22 -6.605 0.993 0.741 1.00 0.36 H new ATOM 0 HB ILE A 22 -4.917 2.931 2.317 1.00 0.39 H new ATOM 0 HG12 ILE A 22 -5.612 2.994 -0.632 1.00 0.37 H new ATOM 0 HG13 ILE A 22 -6.568 3.834 0.573 1.00 0.37 H new ATOM 0 HG21 ILE A 22 -3.163 2.271 0.636 1.00 0.54 H new ATOM 0 HG22 ILE A 22 -3.683 0.870 1.602 1.00 0.54 H new ATOM 0 HG23 ILE A 22 -4.293 1.084 -0.057 1.00 0.54 H new ATOM 0 HD11 ILE A 22 -4.938 5.358 -0.469 1.00 0.52 H new ATOM 0 HD12 ILE A 22 -4.574 5.148 1.260 1.00 0.52 H new ATOM 0 HD13 ILE A 22 -3.603 4.296 0.036 1.00 0.52 H new ATOM 326 N GLU A 23 -5.709 0.760 3.939 1.00 0.36 N ATOM 327 CA GLU A 23 -5.308 -0.135 5.016 1.00 0.37 C ATOM 328 C GLU A 23 -6.231 -1.361 5.038 1.00 0.37 C ATOM 329 O GLU A 23 -5.799 -2.494 4.811 1.00 0.42 O ATOM 330 CB GLU A 23 -5.322 0.664 6.334 1.00 0.45 C ATOM 331 CG GLU A 23 -4.339 0.145 7.394 1.00 0.82 C ATOM 332 CD GLU A 23 -4.706 -1.238 7.919 1.00 2.73 C ATOM 333 OE1 GLU A 23 -5.921 -1.451 8.119 1.00 3.85 O ATOM 334 OE2 GLU A 23 -3.773 -2.047 8.111 1.00 3.90 O ATOM 0 H GLU A 23 -5.810 1.731 4.236 1.00 0.36 H new ATOM 0 HA GLU A 23 -4.298 -0.516 4.868 1.00 0.37 H new ATOM 0 HB2 GLU A 23 -5.088 1.706 6.117 1.00 0.45 H new ATOM 0 HB3 GLU A 23 -6.330 0.643 6.748 1.00 0.45 H new ATOM 0 HG2 GLU A 23 -3.337 0.111 6.967 1.00 0.82 H new ATOM 0 HG3 GLU A 23 -4.307 0.847 8.227 1.00 0.82 H new ATOM 341 N SER A 24 -7.529 -1.099 5.205 1.00 0.38 N ATOM 342 CA SER A 24 -8.542 -2.129 5.378 1.00 0.44 C ATOM 343 C SER A 24 -8.605 -3.008 4.129 1.00 0.46 C ATOM 344 O SER A 24 -8.590 -4.239 4.211 1.00 0.59 O ATOM 345 CB SER A 24 -9.896 -1.481 5.693 1.00 0.52 C ATOM 346 OG SER A 24 -10.885 -2.461 5.942 1.00 1.32 O ATOM 0 H SER A 24 -7.906 -0.151 5.223 1.00 0.38 H new ATOM 0 HA SER A 24 -8.279 -2.769 6.220 1.00 0.44 H new ATOM 0 HB2 SER A 24 -9.798 -0.830 6.562 1.00 0.52 H new ATOM 0 HB3 SER A 24 -10.205 -0.853 4.858 1.00 0.52 H new ATOM 0 HG SER A 24 -11.738 -2.022 6.142 1.00 1.32 H new ATOM 352 N SER A 25 -8.664 -2.364 2.958 1.00 0.48 N ATOM 353 CA SER A 25 -8.701 -3.056 1.682 1.00 0.54 C ATOM 354 C SER A 25 -7.480 -3.961 1.523 1.00 0.54 C ATOM 355 O SER A 25 -7.595 -5.039 0.945 1.00 0.72 O ATOM 356 CB SER A 25 -8.802 -2.046 0.537 1.00 0.58 C ATOM 357 OG SER A 25 -9.018 -2.713 -0.695 1.00 0.72 O ATOM 0 H SER A 25 -8.687 -1.347 2.877 1.00 0.48 H new ATOM 0 HA SER A 25 -9.586 -3.691 1.651 1.00 0.54 H new ATOM 0 HB2 SER A 25 -9.619 -1.350 0.729 1.00 0.58 H new ATOM 0 HB3 SER A 25 -7.887 -1.456 0.483 1.00 0.58 H new ATOM 0 HG SER A 25 -9.082 -2.054 -1.417 1.00 0.72 H new ATOM 363 N LEU A 26 -6.313 -3.546 2.015 1.00 0.46 N ATOM 364 CA LEU A 26 -5.123 -4.372 1.939 1.00 0.52 C ATOM 365 C LEU A 26 -5.185 -5.547 2.898 1.00 0.54 C ATOM 366 O LEU A 26 -4.888 -6.660 2.467 1.00 0.63 O ATOM 367 CB LEU A 26 -3.855 -3.553 2.125 1.00 0.57 C ATOM 368 CG LEU A 26 -3.544 -2.837 0.810 1.00 0.82 C ATOM 369 CD1 LEU A 26 -2.527 -1.747 1.099 1.00 1.96 C ATOM 370 CD2 LEU A 26 -2.957 -3.754 -0.275 1.00 1.92 C ATOM 0 H LEU A 26 -6.173 -2.643 2.469 1.00 0.46 H new ATOM 0 HA LEU A 26 -5.089 -4.789 0.932 1.00 0.52 H new ATOM 0 HB2 LEU A 26 -3.986 -2.829 2.929 1.00 0.57 H new ATOM 0 HB3 LEU A 26 -3.025 -4.199 2.410 1.00 0.57 H new ATOM 0 HG LEU A 26 -4.488 -2.451 0.427 1.00 0.82 H new ATOM 0 HD11 LEU A 26 -2.287 -1.219 0.176 1.00 1.96 H new ATOM 0 HD12 LEU A 26 -2.942 -1.044 1.821 1.00 1.96 H new ATOM 0 HD13 LEU A 26 -1.621 -2.194 1.508 1.00 1.96 H new ATOM 0 HD21 LEU A 26 -2.763 -3.173 -1.177 1.00 1.92 H new ATOM 0 HD22 LEU A 26 -2.024 -4.190 0.083 1.00 1.92 H new ATOM 0 HD23 LEU A 26 -3.666 -4.550 -0.502 1.00 1.92 H new ATOM 382 N THR A 27 -5.550 -5.321 4.165 1.00 0.52 N ATOM 383 CA THR A 27 -5.569 -6.349 5.204 1.00 0.59 C ATOM 384 C THR A 27 -6.557 -7.475 4.870 1.00 0.71 C ATOM 385 O THR A 27 -7.660 -7.524 5.410 1.00 1.77 O ATOM 386 CB THR A 27 -5.905 -5.698 6.552 1.00 0.67 C ATOM 387 OG1 THR A 27 -7.011 -4.833 6.403 1.00 0.76 O ATOM 388 CG2 THR A 27 -4.720 -4.889 7.084 1.00 0.72 C ATOM 0 H THR A 27 -5.845 -4.403 4.499 1.00 0.52 H new ATOM 0 HA THR A 27 -4.581 -6.807 5.262 1.00 0.59 H new ATOM 0 HB THR A 27 -6.138 -6.494 7.259 1.00 0.67 H new ATOM 0 HG1 THR A 27 -7.429 -4.984 5.529 1.00 0.76 H new ATOM 0 HG21 THR A 27 -4.987 -4.439 8.040 1.00 0.72 H new ATOM 0 HG22 THR A 27 -3.862 -5.547 7.219 1.00 0.72 H new ATOM 0 HG23 THR A 27 -4.466 -4.104 6.372 1.00 0.72 H new ATOM 396 N LYS A 28 -6.152 -8.358 3.958 1.00 1.01 N ATOM 397 CA LYS A 28 -6.929 -9.417 3.331 1.00 1.07 C ATOM 398 C LYS A 28 -6.153 -10.029 2.158 1.00 0.97 C ATOM 399 O LYS A 28 -6.224 -11.239 1.949 1.00 1.26 O ATOM 400 CB LYS A 28 -8.323 -8.949 2.882 1.00 1.17 C ATOM 401 CG LYS A 28 -8.390 -7.569 2.214 1.00 1.04 C ATOM 402 CD LYS A 28 -9.668 -7.417 1.366 1.00 1.56 C ATOM 403 CE LYS A 28 -9.416 -7.733 -0.119 1.00 1.77 C ATOM 404 NZ LYS A 28 -8.836 -6.576 -0.836 1.00 3.37 N ATOM 0 H LYS A 28 -5.192 -8.347 3.613 1.00 1.01 H new ATOM 0 HA LYS A 28 -7.090 -10.184 4.089 1.00 1.07 H new ATOM 0 HB2 LYS A 28 -8.725 -9.686 2.187 1.00 1.17 H new ATOM 0 HB3 LYS A 28 -8.979 -8.941 3.753 1.00 1.17 H new ATOM 0 HG2 LYS A 28 -8.363 -6.792 2.978 1.00 1.04 H new ATOM 0 HG3 LYS A 28 -7.513 -7.426 1.583 1.00 1.04 H new ATOM 0 HD2 LYS A 28 -10.440 -8.082 1.752 1.00 1.56 H new ATOM 0 HD3 LYS A 28 -10.047 -6.399 1.461 1.00 1.56 H new ATOM 0 HE2 LYS A 28 -8.742 -8.586 -0.200 1.00 1.77 H new ATOM 0 HE3 LYS A 28 -10.354 -8.022 -0.593 1.00 1.77 H new ATOM 0 HZ1 LYS A 28 -8.180 -6.915 -1.568 1.00 3.37 H new ATOM 0 HZ2 LYS A 28 -9.598 -6.026 -1.282 1.00 3.37 H new ATOM 0 HZ3 LYS A 28 -8.322 -5.973 -0.163 1.00 3.37 H new ATOM 418 N HIS A 29 -5.411 -9.220 1.388 1.00 0.78 N ATOM 419 CA HIS A 29 -4.506 -9.762 0.379 1.00 0.96 C ATOM 420 C HIS A 29 -3.509 -10.689 1.078 1.00 1.08 C ATOM 421 O HIS A 29 -2.910 -10.316 2.088 1.00 1.75 O ATOM 422 CB HIS A 29 -3.824 -8.635 -0.411 1.00 1.05 C ATOM 423 CG HIS A 29 -4.750 -7.986 -1.402 1.00 1.00 C ATOM 424 ND1 HIS A 29 -4.749 -8.170 -2.763 1.00 1.69 N ATOM 425 CD2 HIS A 29 -5.847 -7.237 -1.089 1.00 1.09 C ATOM 426 CE1 HIS A 29 -5.846 -7.570 -3.253 1.00 2.27 C ATOM 427 NE2 HIS A 29 -6.571 -7.006 -2.264 1.00 2.02 N ATOM 0 H HIS A 29 -5.423 -8.202 1.447 1.00 0.78 H new ATOM 0 HA HIS A 29 -5.060 -10.343 -0.359 1.00 0.96 H new ATOM 0 HB2 HIS A 29 -3.454 -7.881 0.284 1.00 1.05 H new ATOM 0 HB3 HIS A 29 -2.958 -9.037 -0.937 1.00 1.05 H new ATOM 0 HD1 HIS A 29 -4.044 -8.671 -3.303 1.00 1.69 H new ATOM 0 HD2 HIS A 29 -6.111 -6.883 -0.103 1.00 1.09 H new ATOM 0 HE1 HIS A 29 -6.113 -7.542 -4.299 1.00 2.27 H new ATOM 435 N ARG A 30 -3.397 -11.928 0.589 1.00 1.50 N ATOM 436 CA ARG A 30 -2.788 -13.035 1.314 1.00 1.46 C ATOM 437 C ARG A 30 -1.268 -12.886 1.399 1.00 1.44 C ATOM 438 O ARG A 30 -0.526 -13.595 0.725 1.00 2.78 O ATOM 439 CB ARG A 30 -3.196 -14.368 0.670 1.00 1.82 C ATOM 440 CG ARG A 30 -4.712 -14.597 0.768 1.00 2.66 C ATOM 441 CD ARG A 30 -5.108 -15.966 0.203 1.00 3.15 C ATOM 442 NE ARG A 30 -4.533 -17.063 0.998 1.00 3.22 N ATOM 443 CZ ARG A 30 -4.645 -18.369 0.706 1.00 4.01 C ATOM 444 NH1 ARG A 30 -5.344 -18.752 -0.370 1.00 4.72 N ATOM 445 NH2 ARG A 30 -4.063 -19.284 1.490 1.00 4.75 N ATOM 0 H ARG A 30 -3.734 -12.189 -0.338 1.00 1.50 H new ATOM 0 HA ARG A 30 -3.157 -13.022 2.340 1.00 1.46 H new ATOM 0 HB2 ARG A 30 -2.892 -14.376 -0.377 1.00 1.82 H new ATOM 0 HB3 ARG A 30 -2.670 -15.187 1.161 1.00 1.82 H new ATOM 0 HG2 ARG A 30 -5.026 -14.527 1.810 1.00 2.66 H new ATOM 0 HG3 ARG A 30 -5.236 -13.811 0.224 1.00 2.66 H new ATOM 0 HD2 ARG A 30 -6.194 -16.055 0.190 1.00 3.15 H new ATOM 0 HD3 ARG A 30 -4.769 -16.047 -0.830 1.00 3.15 H new ATOM 0 HE ARG A 30 -4.009 -16.812 1.836 1.00 3.22 H new ATOM 0 HH11 ARG A 30 -5.789 -18.053 -0.964 1.00 4.72 H new ATOM 0 HH12 ARG A 30 -5.431 -19.743 -0.595 1.00 4.72 H new ATOM 0 HH21 ARG A 30 -3.533 -18.990 2.311 1.00 4.75 H new ATOM 0 HH22 ARG A 30 -4.149 -20.276 1.267 1.00 4.75 H new ATOM 459 N GLY A 31 -0.819 -11.973 2.258 1.00 0.82 N ATOM 460 CA GLY A 31 0.583 -11.696 2.500 1.00 0.97 C ATOM 461 C GLY A 31 0.737 -10.451 3.367 1.00 1.01 C ATOM 462 O GLY A 31 1.578 -10.425 4.259 1.00 1.57 O ATOM 0 H GLY A 31 -1.444 -11.393 2.818 1.00 0.82 H new ATOM 0 HA2 GLY A 31 1.049 -12.550 2.992 1.00 0.97 H new ATOM 0 HA3 GLY A 31 1.101 -11.553 1.552 1.00 0.97 H new ATOM 466 N ILE A 32 -0.064 -9.412 3.111 1.00 0.93 N ATOM 467 CA ILE A 32 0.027 -8.146 3.823 1.00 0.95 C ATOM 468 C ILE A 32 -0.442 -8.319 5.271 1.00 1.37 C ATOM 469 O ILE A 32 -1.640 -8.356 5.547 1.00 2.17 O ATOM 470 CB ILE A 32 -0.635 -7.006 3.016 1.00 1.19 C ATOM 471 CG1 ILE A 32 -0.879 -5.714 3.798 1.00 1.12 C ATOM 472 CG2 ILE A 32 -1.949 -7.382 2.345 1.00 2.29 C ATOM 473 CD1 ILE A 32 0.377 -5.276 4.528 1.00 1.82 C ATOM 0 H ILE A 32 -0.795 -9.432 2.400 1.00 0.93 H new ATOM 0 HA ILE A 32 1.066 -7.826 3.909 1.00 0.95 H new ATOM 0 HB ILE A 32 0.126 -6.827 2.257 1.00 1.19 H new ATOM 0 HG12 ILE A 32 -1.201 -4.927 3.116 1.00 1.12 H new ATOM 0 HG13 ILE A 32 -1.687 -5.865 4.514 1.00 1.12 H new ATOM 0 HG21 ILE A 32 -2.340 -6.521 1.802 1.00 2.29 H new ATOM 0 HG22 ILE A 32 -1.780 -8.204 1.649 1.00 2.29 H new ATOM 0 HG23 ILE A 32 -2.669 -7.691 3.103 1.00 2.29 H new ATOM 0 HD11 ILE A 32 0.177 -4.355 5.076 1.00 1.82 H new ATOM 0 HD12 ILE A 32 0.682 -6.055 5.226 1.00 1.82 H new ATOM 0 HD13 ILE A 32 1.175 -5.102 3.806 1.00 1.82 H new ATOM 485 N LEU A 33 0.524 -8.437 6.190 1.00 1.03 N ATOM 486 CA LEU A 33 0.292 -8.682 7.607 1.00 1.34 C ATOM 487 C LEU A 33 0.008 -7.381 8.362 1.00 1.16 C ATOM 488 O LEU A 33 -0.793 -7.378 9.295 1.00 1.33 O ATOM 489 CB LEU A 33 1.450 -9.485 8.230 1.00 1.68 C ATOM 490 CG LEU A 33 2.851 -8.851 8.106 1.00 1.70 C ATOM 491 CD1 LEU A 33 3.595 -8.922 9.444 1.00 2.36 C ATOM 492 CD2 LEU A 33 3.698 -9.556 7.036 1.00 2.18 C ATOM 0 H LEU A 33 1.514 -8.362 5.956 1.00 1.03 H new ATOM 0 HA LEU A 33 -0.604 -9.296 7.700 1.00 1.34 H new ATOM 0 HB2 LEU A 33 1.233 -9.638 9.287 1.00 1.68 H new ATOM 0 HB3 LEU A 33 1.475 -10.470 7.764 1.00 1.68 H new ATOM 0 HG LEU A 33 2.705 -7.811 7.814 1.00 1.70 H new ATOM 0 HD11 LEU A 33 4.581 -8.470 9.336 1.00 2.36 H new ATOM 0 HD12 LEU A 33 3.029 -8.383 10.204 1.00 2.36 H new ATOM 0 HD13 LEU A 33 3.704 -9.964 9.745 1.00 2.36 H new ATOM 0 HD21 LEU A 33 4.678 -9.082 6.977 1.00 2.18 H new ATOM 0 HD22 LEU A 33 3.818 -10.606 7.301 1.00 2.18 H new ATOM 0 HD23 LEU A 33 3.200 -9.480 6.069 1.00 2.18 H new ATOM 504 N TYR A 34 0.658 -6.279 7.973 1.00 0.90 N ATOM 505 CA TYR A 34 0.441 -4.960 8.553 1.00 0.81 C ATOM 506 C TYR A 34 0.552 -3.904 7.458 1.00 0.70 C ATOM 507 O TYR A 34 1.622 -3.755 6.864 1.00 0.90 O ATOM 508 CB TYR A 34 1.481 -4.701 9.647 1.00 0.79 C ATOM 509 CG TYR A 34 1.309 -3.369 10.352 1.00 0.82 C ATOM 510 CD1 TYR A 34 0.252 -3.188 11.263 1.00 2.00 C ATOM 511 CD2 TYR A 34 2.172 -2.296 10.061 1.00 1.57 C ATOM 512 CE1 TYR A 34 0.068 -1.941 11.888 1.00 2.03 C ATOM 513 CE2 TYR A 34 2.016 -1.066 10.722 1.00 1.66 C ATOM 514 CZ TYR A 34 0.942 -0.878 11.607 1.00 1.03 C ATOM 515 OH TYR A 34 0.757 0.331 12.211 1.00 1.23 O ATOM 0 H TYR A 34 1.360 -6.284 7.233 1.00 0.90 H new ATOM 0 HA TYR A 34 -0.554 -4.912 8.996 1.00 0.81 H new ATOM 0 HB2 TYR A 34 1.426 -5.502 10.385 1.00 0.79 H new ATOM 0 HB3 TYR A 34 2.477 -4.742 9.206 1.00 0.79 H new ATOM 0 HD1 TYR A 34 -0.418 -4.006 11.482 1.00 2.00 H new ATOM 0 HD2 TYR A 34 2.956 -2.418 9.328 1.00 1.57 H new ATOM 0 HE1 TYR A 34 -0.746 -1.801 12.584 1.00 2.03 H new ATOM 0 HE2 TYR A 34 2.721 -0.266 10.550 1.00 1.66 H new ATOM 0 HH TYR A 34 1.448 0.957 11.909 1.00 1.23 H new ATOM 525 N CYS A 35 -0.534 -3.182 7.175 1.00 0.71 N ATOM 526 CA CYS A 35 -0.480 -2.008 6.315 1.00 0.64 C ATOM 527 C CYS A 35 -0.396 -0.774 7.210 1.00 0.65 C ATOM 528 O CYS A 35 -0.790 -0.813 8.374 1.00 0.86 O ATOM 529 CB CYS A 35 -1.716 -1.949 5.412 1.00 0.69 C ATOM 530 SG CYS A 35 -1.486 -0.631 4.204 1.00 2.16 S ATOM 0 H CYS A 35 -1.465 -3.395 7.533 1.00 0.71 H new ATOM 0 HA CYS A 35 0.394 -2.053 5.665 1.00 0.64 H new ATOM 0 HB2 CYS A 35 -1.861 -2.904 4.907 1.00 0.69 H new ATOM 0 HB3 CYS A 35 -2.610 -1.764 6.007 1.00 0.69 H new ATOM 0 HG CYS A 35 -0.323 -0.760 3.637 1.00 2.16 H new ATOM 536 N SER A 36 0.150 0.323 6.696 1.00 0.53 N ATOM 537 CA SER A 36 0.098 1.614 7.349 1.00 0.48 C ATOM 538 C SER A 36 0.315 2.664 6.270 1.00 0.39 C ATOM 539 O SER A 36 1.440 2.837 5.802 1.00 0.48 O ATOM 540 CB SER A 36 1.162 1.676 8.450 1.00 0.67 C ATOM 541 OG SER A 36 1.053 2.854 9.221 1.00 1.48 O ATOM 0 H SER A 36 0.645 0.335 5.804 1.00 0.53 H new ATOM 0 HA SER A 36 -0.862 1.791 7.835 1.00 0.48 H new ATOM 0 HB2 SER A 36 1.063 0.806 9.100 1.00 0.67 H new ATOM 0 HB3 SER A 36 2.154 1.627 8.000 1.00 0.67 H new ATOM 0 HG SER A 36 1.746 2.857 9.913 1.00 1.48 H new ATOM 547 N VAL A 37 -0.758 3.328 5.829 1.00 0.43 N ATOM 548 CA VAL A 37 -0.646 4.442 4.911 1.00 0.47 C ATOM 549 C VAL A 37 -0.763 5.771 5.657 1.00 0.51 C ATOM 550 O VAL A 37 -1.293 5.820 6.766 1.00 0.63 O ATOM 551 CB VAL A 37 -1.669 4.283 3.778 1.00 0.67 C ATOM 552 CG1 VAL A 37 -1.759 2.843 3.268 1.00 1.71 C ATOM 553 CG2 VAL A 37 -3.074 4.655 4.232 1.00 1.50 C ATOM 0 H VAL A 37 -1.715 3.104 6.101 1.00 0.43 H new ATOM 0 HA VAL A 37 0.341 4.446 4.449 1.00 0.47 H new ATOM 0 HB VAL A 37 -1.316 4.948 2.990 1.00 0.67 H new ATOM 0 HG11 VAL A 37 -2.497 2.786 2.468 1.00 1.71 H new ATOM 0 HG12 VAL A 37 -0.786 2.530 2.888 1.00 1.71 H new ATOM 0 HG13 VAL A 37 -2.058 2.186 4.085 1.00 1.71 H new ATOM 0 HG21 VAL A 37 -3.770 4.530 3.402 1.00 1.50 H new ATOM 0 HG22 VAL A 37 -3.373 4.008 5.057 1.00 1.50 H new ATOM 0 HG23 VAL A 37 -3.087 5.694 4.562 1.00 1.50 H new ATOM 563 N ALA A 38 -0.268 6.849 5.047 1.00 0.61 N ATOM 564 CA ALA A 38 -0.315 8.192 5.591 1.00 0.71 C ATOM 565 C ALA A 38 -0.465 9.206 4.466 1.00 0.69 C ATOM 566 O ALA A 38 0.235 9.149 3.453 1.00 0.67 O ATOM 567 CB ALA A 38 0.937 8.486 6.401 1.00 0.86 C ATOM 0 H ALA A 38 0.188 6.802 4.136 1.00 0.61 H new ATOM 0 HA ALA A 38 -1.178 8.268 6.253 1.00 0.71 H new ATOM 0 HB1 ALA A 38 0.882 9.499 6.801 1.00 0.86 H new ATOM 0 HB2 ALA A 38 1.014 7.775 7.224 1.00 0.86 H new ATOM 0 HB3 ALA A 38 1.814 8.396 5.760 1.00 0.86 H new ATOM 573 N LEU A 39 -1.380 10.148 4.689 1.00 0.74 N ATOM 574 CA LEU A 39 -1.791 11.126 3.699 1.00 0.76 C ATOM 575 C LEU A 39 -0.709 12.181 3.493 1.00 0.86 C ATOM 576 O LEU A 39 -0.403 12.529 2.358 1.00 0.93 O ATOM 577 CB LEU A 39 -3.170 11.707 4.057 1.00 0.89 C ATOM 578 CG LEU A 39 -3.243 12.531 5.356 1.00 0.99 C ATOM 579 CD1 LEU A 39 -3.116 14.035 5.071 1.00 1.63 C ATOM 580 CD2 LEU A 39 -4.594 12.290 6.042 1.00 1.34 C ATOM 0 H LEU A 39 -1.862 10.250 5.582 1.00 0.74 H new ATOM 0 HA LEU A 39 -1.910 10.636 2.733 1.00 0.76 H new ATOM 0 HB2 LEU A 39 -3.501 12.338 3.232 1.00 0.89 H new ATOM 0 HB3 LEU A 39 -3.880 10.883 4.133 1.00 0.89 H new ATOM 0 HG LEU A 39 -2.418 12.216 5.995 1.00 0.99 H new ATOM 0 HD11 LEU A 39 -3.171 14.589 6.008 1.00 1.63 H new ATOM 0 HD12 LEU A 39 -2.160 14.234 4.588 1.00 1.63 H new ATOM 0 HD13 LEU A 39 -3.927 14.351 4.415 1.00 1.63 H new ATOM 0 HD21 LEU A 39 -4.645 12.874 6.961 1.00 1.34 H new ATOM 0 HD22 LEU A 39 -5.400 12.594 5.374 1.00 1.34 H new ATOM 0 HD23 LEU A 39 -4.698 11.231 6.278 1.00 1.34 H new ATOM 592 N ALA A 40 -0.081 12.656 4.573 1.00 0.97 N ATOM 593 CA ALA A 40 0.848 13.775 4.501 1.00 1.16 C ATOM 594 C ALA A 40 2.055 13.386 3.657 1.00 1.17 C ATOM 595 O ALA A 40 2.456 14.100 2.741 1.00 1.40 O ATOM 596 CB ALA A 40 1.265 14.193 5.914 1.00 1.32 C ATOM 0 H ALA A 40 -0.204 12.276 5.511 1.00 0.97 H new ATOM 0 HA ALA A 40 0.363 14.628 4.026 1.00 1.16 H new ATOM 0 HB1 ALA A 40 1.960 15.031 5.855 1.00 1.32 H new ATOM 0 HB2 ALA A 40 0.383 14.492 6.480 1.00 1.32 H new ATOM 0 HB3 ALA A 40 1.749 13.354 6.414 1.00 1.32 H new ATOM 602 N THR A 41 2.607 12.204 3.937 1.00 1.02 N ATOM 603 CA THR A 41 3.734 11.698 3.175 1.00 1.05 C ATOM 604 C THR A 41 3.263 11.070 1.863 1.00 0.93 C ATOM 605 O THR A 41 4.108 10.629 1.087 1.00 0.98 O ATOM 606 CB THR A 41 4.562 10.740 4.041 1.00 1.17 C ATOM 607 OG1 THR A 41 5.677 10.250 3.321 1.00 2.72 O ATOM 608 CG2 THR A 41 3.744 9.569 4.580 1.00 1.70 C ATOM 0 H THR A 41 2.289 11.587 4.684 1.00 1.02 H new ATOM 0 HA THR A 41 4.389 12.524 2.897 1.00 1.05 H new ATOM 0 HB THR A 41 4.904 11.321 4.897 1.00 1.17 H new ATOM 0 HG1 THR A 41 5.498 10.311 2.359 1.00 2.72 H new ATOM 0 HG21 THR A 41 4.384 8.926 5.185 1.00 1.70 H new ATOM 0 HG22 THR A 41 2.926 9.948 5.193 1.00 1.70 H new ATOM 0 HG23 THR A 41 3.337 8.996 3.747 1.00 1.70 H new ATOM 616 N ASN A 42 1.944 11.020 1.623 1.00 0.86 N ATOM 617 CA ASN A 42 1.342 10.455 0.425 1.00 0.86 C ATOM 618 C ASN A 42 1.904 9.057 0.207 1.00 0.78 C ATOM 619 O ASN A 42 2.398 8.767 -0.879 1.00 0.90 O ATOM 620 CB ASN A 42 1.609 11.342 -0.805 1.00 1.06 C ATOM 621 CG ASN A 42 0.918 12.697 -0.758 1.00 1.43 C ATOM 622 OD1 ASN A 42 -0.034 12.935 -1.496 1.00 2.14 O ATOM 623 ND2 ASN A 42 1.406 13.621 0.064 1.00 2.62 N ATOM 0 H ASN A 42 1.255 11.384 2.281 1.00 0.86 H new ATOM 0 HA ASN A 42 0.262 10.403 0.559 1.00 0.86 H new ATOM 0 HB2 ASN A 42 2.684 11.498 -0.900 1.00 1.06 H new ATOM 0 HB3 ASN A 42 1.283 10.811 -1.700 1.00 1.06 H new ATOM 0 HD21 ASN A 42 0.989 14.551 0.091 1.00 2.62 H new ATOM 0 HD22 ASN A 42 2.198 13.400 0.668 1.00 2.62 H new ATOM 630 N LYS A 43 1.898 8.207 1.241 1.00 0.73 N ATOM 631 CA LYS A 43 2.624 6.946 1.184 1.00 0.74 C ATOM 632 C LYS A 43 1.832 5.811 1.814 1.00 0.59 C ATOM 633 O LYS A 43 1.181 6.011 2.833 1.00 0.63 O ATOM 634 CB LYS A 43 4.014 7.093 1.824 1.00 0.95 C ATOM 635 CG LYS A 43 4.947 5.967 1.361 1.00 1.61 C ATOM 636 CD LYS A 43 6.263 5.915 2.138 1.00 1.31 C ATOM 637 CE LYS A 43 7.215 7.079 1.831 1.00 1.27 C ATOM 638 NZ LYS A 43 8.581 6.788 2.314 1.00 1.42 N ATOM 0 H LYS A 43 1.402 8.373 2.117 1.00 0.73 H new ATOM 0 HA LYS A 43 2.763 6.686 0.135 1.00 0.74 H new ATOM 0 HB2 LYS A 43 4.442 8.059 1.557 1.00 0.95 H new ATOM 0 HB3 LYS A 43 3.924 7.073 2.910 1.00 0.95 H new ATOM 0 HG2 LYS A 43 4.433 5.012 1.466 1.00 1.61 H new ATOM 0 HG3 LYS A 43 5.164 6.097 0.301 1.00 1.61 H new ATOM 0 HD2 LYS A 43 6.043 5.911 3.206 1.00 1.31 H new ATOM 0 HD3 LYS A 43 6.769 4.976 1.913 1.00 1.31 H new ATOM 0 HE2 LYS A 43 7.237 7.262 0.757 1.00 1.27 H new ATOM 0 HE3 LYS A 43 6.845 7.990 2.302 1.00 1.27 H new ATOM 0 HZ1 LYS A 43 9.148 7.660 2.297 1.00 1.42 H new ATOM 0 HZ2 LYS A 43 8.535 6.423 3.287 1.00 1.42 H new ATOM 0 HZ3 LYS A 43 9.023 6.076 1.698 1.00 1.42 H new ATOM 652 N ALA A 44 1.928 4.622 1.214 1.00 0.56 N ATOM 653 CA ALA A 44 1.548 3.354 1.804 1.00 0.53 C ATOM 654 C ALA A 44 2.814 2.594 2.171 1.00 0.44 C ATOM 655 O ALA A 44 3.671 2.382 1.314 1.00 0.50 O ATOM 656 CB ALA A 44 0.691 2.553 0.822 1.00 0.66 C ATOM 0 H ALA A 44 2.288 4.522 0.265 1.00 0.56 H new ATOM 0 HA ALA A 44 0.954 3.519 2.703 1.00 0.53 H new ATOM 0 HB1 ALA A 44 0.411 1.602 1.275 1.00 0.66 H new ATOM 0 HB2 ALA A 44 -0.209 3.118 0.579 1.00 0.66 H new ATOM 0 HB3 ALA A 44 1.259 2.367 -0.089 1.00 0.66 H new ATOM 662 N HIS A 45 2.920 2.194 3.439 1.00 0.48 N ATOM 663 CA HIS A 45 3.865 1.201 3.910 1.00 0.58 C ATOM 664 C HIS A 45 3.072 -0.103 4.010 1.00 0.52 C ATOM 665 O HIS A 45 2.087 -0.180 4.743 1.00 0.54 O ATOM 666 CB HIS A 45 4.520 1.717 5.212 1.00 0.92 C ATOM 667 CG HIS A 45 4.685 0.804 6.409 1.00 0.64 C ATOM 668 ND1 HIS A 45 4.891 1.261 7.693 1.00 0.92 N ATOM 669 CD2 HIS A 45 4.753 -0.565 6.453 1.00 0.64 C ATOM 670 CE1 HIS A 45 5.065 0.195 8.487 1.00 1.02 C ATOM 671 NE2 HIS A 45 4.994 -0.941 7.779 1.00 0.88 N ATOM 0 H HIS A 45 2.330 2.568 4.182 1.00 0.48 H new ATOM 0 HA HIS A 45 4.712 1.013 3.250 1.00 0.58 H new ATOM 0 HB2 HIS A 45 5.512 2.083 4.949 1.00 0.92 H new ATOM 0 HB3 HIS A 45 3.940 2.578 5.543 1.00 0.92 H new ATOM 0 HD1 HIS A 45 4.908 2.238 7.987 1.00 0.92 H new ATOM 0 HD2 HIS A 45 4.640 -1.234 5.613 1.00 0.64 H new ATOM 0 HE1 HIS A 45 5.239 0.245 9.552 1.00 1.02 H new ATOM 679 N ILE A 46 3.501 -1.117 3.254 1.00 0.50 N ATOM 680 CA ILE A 46 2.949 -2.462 3.270 1.00 0.45 C ATOM 681 C ILE A 46 4.000 -3.403 3.854 1.00 0.51 C ATOM 682 O ILE A 46 5.080 -3.558 3.286 1.00 0.59 O ATOM 683 CB ILE A 46 2.609 -2.883 1.833 1.00 0.49 C ATOM 684 CG1 ILE A 46 1.531 -2.004 1.174 1.00 0.60 C ATOM 685 CG2 ILE A 46 2.143 -4.335 1.701 1.00 0.67 C ATOM 686 CD1 ILE A 46 2.095 -0.780 0.453 1.00 1.00 C ATOM 0 H ILE A 46 4.270 -1.014 2.592 1.00 0.50 H new ATOM 0 HA ILE A 46 2.043 -2.499 3.874 1.00 0.45 H new ATOM 0 HB ILE A 46 3.562 -2.757 1.320 1.00 0.49 H new ATOM 0 HG12 ILE A 46 0.968 -2.607 0.462 1.00 0.60 H new ATOM 0 HG13 ILE A 46 0.827 -1.673 1.938 1.00 0.60 H new ATOM 0 HG21 ILE A 46 1.923 -4.553 0.656 1.00 0.67 H new ATOM 0 HG22 ILE A 46 2.929 -5.003 2.053 1.00 0.67 H new ATOM 0 HG23 ILE A 46 1.245 -4.485 2.300 1.00 0.67 H new ATOM 0 HD11 ILE A 46 1.278 -0.208 0.013 1.00 1.00 H new ATOM 0 HD12 ILE A 46 2.634 -0.155 1.165 1.00 1.00 H new ATOM 0 HD13 ILE A 46 2.776 -1.103 -0.334 1.00 1.00 H new ATOM 698 N LYS A 47 3.664 -4.075 4.952 1.00 0.56 N ATOM 699 CA LYS A 47 4.406 -5.236 5.417 1.00 0.61 C ATOM 700 C LYS A 47 3.768 -6.486 4.841 1.00 0.55 C ATOM 701 O LYS A 47 2.789 -6.987 5.394 1.00 0.71 O ATOM 702 CB LYS A 47 4.450 -5.350 6.937 1.00 0.69 C ATOM 703 CG LYS A 47 4.987 -4.091 7.610 1.00 0.82 C ATOM 704 CD LYS A 47 5.343 -4.424 9.065 1.00 1.32 C ATOM 705 CE LYS A 47 6.851 -4.605 9.288 1.00 1.50 C ATOM 706 NZ LYS A 47 7.424 -5.669 8.442 1.00 3.12 N ATOM 0 H LYS A 47 2.870 -3.828 5.542 1.00 0.56 H new ATOM 0 HA LYS A 47 5.435 -5.121 5.078 1.00 0.61 H new ATOM 0 HB2 LYS A 47 3.447 -5.556 7.310 1.00 0.69 H new ATOM 0 HB3 LYS A 47 5.074 -6.199 7.215 1.00 0.69 H new ATOM 0 HG2 LYS A 47 5.867 -3.725 7.080 1.00 0.82 H new ATOM 0 HG3 LYS A 47 4.241 -3.297 7.576 1.00 0.82 H new ATOM 0 HD2 LYS A 47 4.979 -3.627 9.714 1.00 1.32 H new ATOM 0 HD3 LYS A 47 4.826 -5.337 9.360 1.00 1.32 H new ATOM 0 HE2 LYS A 47 7.361 -3.665 9.079 1.00 1.50 H new ATOM 0 HE3 LYS A 47 7.034 -4.841 10.336 1.00 1.50 H new ATOM 0 HZ1 LYS A 47 8.429 -5.797 8.679 1.00 3.12 H new ATOM 0 HZ2 LYS A 47 6.912 -6.559 8.609 1.00 3.12 H new ATOM 0 HZ3 LYS A 47 7.336 -5.402 7.441 1.00 3.12 H new ATOM 720 N TYR A 48 4.329 -6.985 3.742 1.00 0.61 N ATOM 721 CA TYR A 48 3.916 -8.233 3.139 1.00 0.50 C ATOM 722 C TYR A 48 5.161 -9.016 2.743 1.00 0.58 C ATOM 723 O TYR A 48 6.140 -8.406 2.312 1.00 0.88 O ATOM 724 CB TYR A 48 2.988 -7.972 1.939 1.00 0.57 C ATOM 725 CG TYR A 48 3.638 -7.615 0.614 1.00 0.75 C ATOM 726 CD1 TYR A 48 4.681 -6.675 0.528 1.00 1.46 C ATOM 727 CD2 TYR A 48 3.224 -8.287 -0.549 1.00 2.43 C ATOM 728 CE1 TYR A 48 5.451 -6.598 -0.641 1.00 1.37 C ATOM 729 CE2 TYR A 48 3.920 -8.113 -1.754 1.00 2.73 C ATOM 730 CZ TYR A 48 5.071 -7.314 -1.783 1.00 1.39 C ATOM 731 OH TYR A 48 5.855 -7.280 -2.894 1.00 1.82 O ATOM 0 H TYR A 48 5.091 -6.523 3.246 1.00 0.61 H new ATOM 0 HA TYR A 48 3.344 -8.826 3.852 1.00 0.50 H new ATOM 0 HB2 TYR A 48 2.379 -8.863 1.785 1.00 0.57 H new ATOM 0 HB3 TYR A 48 2.309 -7.163 2.209 1.00 0.57 H new ATOM 0 HD1 TYR A 48 4.888 -6.016 1.358 1.00 1.46 H new ATOM 0 HD2 TYR A 48 2.365 -8.941 -0.514 1.00 2.43 H new ATOM 0 HE1 TYR A 48 6.340 -5.985 -0.661 1.00 1.37 H new ATOM 0 HE2 TYR A 48 3.570 -8.593 -2.656 1.00 2.73 H new ATOM 0 HH TYR A 48 5.763 -8.123 -3.385 1.00 1.82 H new ATOM 741 N ASP A 49 5.144 -10.341 2.871 1.00 0.85 N ATOM 742 CA ASP A 49 6.210 -11.153 2.312 1.00 0.96 C ATOM 743 C ASP A 49 5.990 -11.162 0.795 1.00 0.82 C ATOM 744 O ASP A 49 4.871 -11.426 0.356 1.00 1.04 O ATOM 745 CB ASP A 49 6.180 -12.568 2.899 1.00 1.34 C ATOM 746 CG ASP A 49 6.159 -12.567 4.421 1.00 2.67 C ATOM 747 OD1 ASP A 49 5.072 -12.267 4.962 1.00 3.73 O ATOM 748 OD2 ASP A 49 7.222 -12.859 5.009 1.00 3.57 O ATOM 0 H ASP A 49 4.412 -10.865 3.351 1.00 0.85 H new ATOM 0 HA ASP A 49 7.192 -10.748 2.555 1.00 0.96 H new ATOM 0 HB2 ASP A 49 5.301 -13.094 2.527 1.00 1.34 H new ATOM 0 HB3 ASP A 49 7.053 -13.121 2.551 1.00 1.34 H new ATOM 753 N PRO A 50 6.995 -10.827 -0.026 1.00 0.67 N ATOM 754 CA PRO A 50 6.777 -10.596 -1.443 1.00 0.75 C ATOM 755 C PRO A 50 6.438 -11.882 -2.201 1.00 1.01 C ATOM 756 O PRO A 50 5.386 -11.968 -2.837 1.00 1.85 O ATOM 757 CB PRO A 50 8.054 -9.915 -1.952 1.00 0.76 C ATOM 758 CG PRO A 50 9.128 -10.292 -0.929 1.00 0.78 C ATOM 759 CD PRO A 50 8.338 -10.444 0.371 1.00 0.71 C ATOM 0 HA PRO A 50 5.907 -9.961 -1.613 1.00 0.75 H new ATOM 0 HB2 PRO A 50 8.318 -10.264 -2.950 1.00 0.76 H new ATOM 0 HB3 PRO A 50 7.929 -8.834 -2.015 1.00 0.76 H new ATOM 0 HG2 PRO A 50 9.636 -11.217 -1.201 1.00 0.78 H new ATOM 0 HG3 PRO A 50 9.894 -9.520 -0.847 1.00 0.78 H new ATOM 0 HD2 PRO A 50 8.786 -11.201 1.015 1.00 0.71 H new ATOM 0 HD3 PRO A 50 8.328 -9.511 0.934 1.00 0.71 H new ATOM 767 N GLU A 51 7.353 -12.856 -2.151 1.00 0.81 N ATOM 768 CA GLU A 51 7.437 -14.003 -3.050 1.00 0.96 C ATOM 769 C GLU A 51 6.100 -14.731 -3.192 1.00 0.98 C ATOM 770 O GLU A 51 5.704 -15.120 -4.287 1.00 1.56 O ATOM 771 CB GLU A 51 8.519 -14.960 -2.529 1.00 1.17 C ATOM 772 CG GLU A 51 9.921 -14.331 -2.550 1.00 2.05 C ATOM 773 CD GLU A 51 10.959 -15.233 -1.891 1.00 2.38 C ATOM 774 OE1 GLU A 51 10.854 -16.461 -2.090 1.00 2.75 O ATOM 775 OE2 GLU A 51 11.832 -14.671 -1.196 1.00 3.42 O ATOM 0 H GLU A 51 8.090 -12.862 -1.446 1.00 0.81 H new ATOM 0 HA GLU A 51 7.699 -13.641 -4.044 1.00 0.96 H new ATOM 0 HB2 GLU A 51 8.274 -15.260 -1.510 1.00 1.17 H new ATOM 0 HB3 GLU A 51 8.521 -15.865 -3.136 1.00 1.17 H new ATOM 0 HG2 GLU A 51 10.214 -14.133 -3.581 1.00 2.05 H new ATOM 0 HG3 GLU A 51 9.896 -13.370 -2.035 1.00 2.05 H new ATOM 782 N ILE A 52 5.420 -14.920 -2.062 1.00 0.90 N ATOM 783 CA ILE A 52 4.152 -15.634 -1.990 1.00 1.10 C ATOM 784 C ILE A 52 3.083 -15.060 -2.929 1.00 1.16 C ATOM 785 O ILE A 52 2.297 -15.820 -3.491 1.00 1.78 O ATOM 786 CB ILE A 52 3.635 -15.673 -0.540 1.00 1.11 C ATOM 787 CG1 ILE A 52 3.814 -14.347 0.218 1.00 0.95 C ATOM 788 CG2 ILE A 52 4.299 -16.830 0.220 1.00 1.52 C ATOM 789 CD1 ILE A 52 2.981 -14.289 1.501 1.00 1.29 C ATOM 0 H ILE A 52 5.742 -14.575 -1.158 1.00 0.90 H new ATOM 0 HA ILE A 52 4.349 -16.651 -2.330 1.00 1.10 H new ATOM 0 HB ILE A 52 2.559 -15.836 -0.596 1.00 1.11 H new ATOM 0 HG12 ILE A 52 4.867 -14.213 0.466 1.00 0.95 H new ATOM 0 HG13 ILE A 52 3.532 -13.519 -0.433 1.00 0.95 H new ATOM 0 HG21 ILE A 52 3.929 -16.852 1.245 1.00 1.52 H new ATOM 0 HG22 ILE A 52 4.061 -17.773 -0.272 1.00 1.52 H new ATOM 0 HG23 ILE A 52 5.380 -16.688 0.227 1.00 1.52 H new ATOM 0 HD11 ILE A 52 3.144 -13.332 1.998 1.00 1.29 H new ATOM 0 HD12 ILE A 52 1.925 -14.394 1.254 1.00 1.29 H new ATOM 0 HD13 ILE A 52 3.281 -15.099 2.166 1.00 1.29 H new ATOM 801 N ILE A 53 3.011 -13.732 -3.034 1.00 0.95 N ATOM 802 CA ILE A 53 1.874 -13.022 -3.622 1.00 1.03 C ATOM 803 C ILE A 53 2.284 -12.107 -4.780 1.00 0.99 C ATOM 804 O ILE A 53 1.679 -12.134 -5.850 1.00 1.16 O ATOM 805 CB ILE A 53 1.111 -12.288 -2.504 1.00 1.07 C ATOM 806 CG1 ILE A 53 -0.140 -11.606 -3.072 1.00 1.34 C ATOM 807 CG2 ILE A 53 1.946 -11.248 -1.752 1.00 0.91 C ATOM 808 CD1 ILE A 53 -1.201 -11.398 -1.987 1.00 1.67 C ATOM 0 H ILE A 53 3.751 -13.111 -2.708 1.00 0.95 H new ATOM 0 HA ILE A 53 1.199 -13.746 -4.079 1.00 1.03 H new ATOM 0 HB ILE A 53 0.842 -13.060 -1.782 1.00 1.07 H new ATOM 0 HG12 ILE A 53 0.133 -10.644 -3.506 1.00 1.34 H new ATOM 0 HG13 ILE A 53 -0.554 -12.213 -3.877 1.00 1.34 H new ATOM 0 HG21 ILE A 53 1.334 -10.778 -0.982 1.00 0.91 H new ATOM 0 HG22 ILE A 53 2.802 -11.736 -1.287 1.00 0.91 H new ATOM 0 HG23 ILE A 53 2.297 -10.489 -2.451 1.00 0.91 H new ATOM 0 HD11 ILE A 53 -2.075 -10.913 -2.421 1.00 1.67 H new ATOM 0 HD12 ILE A 53 -1.491 -12.363 -1.572 1.00 1.67 H new ATOM 0 HD13 ILE A 53 -0.793 -10.770 -1.195 1.00 1.67 H new ATOM 820 N GLY A 54 3.321 -11.302 -4.564 1.00 0.97 N ATOM 821 CA GLY A 54 3.890 -10.389 -5.543 1.00 1.01 C ATOM 822 C GLY A 54 3.354 -8.965 -5.359 1.00 0.91 C ATOM 823 O GLY A 54 2.214 -8.778 -4.939 1.00 0.95 O ATOM 0 H GLY A 54 3.804 -11.269 -3.666 1.00 0.97 H new ATOM 0 HA2 GLY A 54 4.976 -10.385 -5.451 1.00 1.01 H new ATOM 0 HA3 GLY A 54 3.657 -10.740 -6.548 1.00 1.01 H new ATOM 827 N PRO A 55 4.168 -7.936 -5.655 1.00 0.86 N ATOM 828 CA PRO A 55 3.789 -6.541 -5.466 1.00 0.88 C ATOM 829 C PRO A 55 2.677 -6.127 -6.432 1.00 0.87 C ATOM 830 O PRO A 55 1.845 -5.293 -6.090 1.00 0.92 O ATOM 831 CB PRO A 55 5.065 -5.730 -5.722 1.00 0.90 C ATOM 832 CG PRO A 55 5.873 -6.619 -6.668 1.00 0.91 C ATOM 833 CD PRO A 55 5.502 -8.034 -6.224 1.00 0.93 C ATOM 0 HA PRO A 55 3.395 -6.371 -4.464 1.00 0.88 H new ATOM 0 HB2 PRO A 55 4.842 -4.763 -6.173 1.00 0.90 H new ATOM 0 HB3 PRO A 55 5.607 -5.532 -4.797 1.00 0.90 H new ATOM 0 HG2 PRO A 55 5.608 -6.442 -7.710 1.00 0.91 H new ATOM 0 HG3 PRO A 55 6.944 -6.436 -6.576 1.00 0.91 H new ATOM 0 HD2 PRO A 55 5.517 -8.725 -7.067 1.00 0.93 H new ATOM 0 HD3 PRO A 55 6.213 -8.412 -5.490 1.00 0.93 H new ATOM 841 N ARG A 56 2.685 -6.677 -7.650 1.00 0.84 N ATOM 842 CA ARG A 56 1.762 -6.286 -8.707 1.00 0.83 C ATOM 843 C ARG A 56 0.299 -6.405 -8.278 1.00 0.85 C ATOM 844 O ARG A 56 -0.482 -5.511 -8.585 1.00 0.93 O ATOM 845 CB ARG A 56 2.054 -7.077 -9.991 1.00 0.88 C ATOM 846 CG ARG A 56 3.121 -6.369 -10.841 1.00 1.62 C ATOM 847 CD ARG A 56 2.462 -5.252 -11.664 1.00 2.96 C ATOM 848 NE ARG A 56 3.439 -4.345 -12.282 1.00 3.93 N ATOM 849 CZ ARG A 56 3.115 -3.189 -12.893 1.00 5.47 C ATOM 850 NH1 ARG A 56 1.834 -2.838 -13.047 1.00 6.46 N ATOM 851 NH2 ARG A 56 4.082 -2.385 -13.349 1.00 6.51 N ATOM 0 H ARG A 56 3.338 -7.410 -7.927 1.00 0.84 H new ATOM 0 HA ARG A 56 1.925 -5.229 -8.916 1.00 0.83 H new ATOM 0 HB2 ARG A 56 2.394 -8.080 -9.735 1.00 0.88 H new ATOM 0 HB3 ARG A 56 1.137 -7.189 -10.570 1.00 0.88 H new ATOM 0 HG2 ARG A 56 3.896 -5.952 -10.198 1.00 1.62 H new ATOM 0 HG3 ARG A 56 3.607 -7.085 -11.504 1.00 1.62 H new ATOM 0 HD2 ARG A 56 1.844 -5.698 -12.443 1.00 2.96 H new ATOM 0 HD3 ARG A 56 1.797 -4.677 -11.020 1.00 2.96 H new ATOM 0 HE ARG A 56 4.424 -4.607 -12.246 1.00 3.93 H new ATOM 0 HH11 ARG A 56 1.093 -3.447 -12.701 1.00 6.46 H new ATOM 0 HH12 ARG A 56 1.598 -1.961 -13.511 1.00 6.46 H new ATOM 0 HH21 ARG A 56 5.061 -2.648 -13.234 1.00 6.51 H new ATOM 0 HH22 ARG A 56 3.841 -1.509 -13.812 1.00 6.51 H new ATOM 865 N ASP A 57 -0.064 -7.479 -7.568 1.00 0.80 N ATOM 866 CA ASP A 57 -1.396 -7.654 -6.992 1.00 0.78 C ATOM 867 C ASP A 57 -1.811 -6.387 -6.234 1.00 0.74 C ATOM 868 O ASP A 57 -2.772 -5.694 -6.577 1.00 0.70 O ATOM 869 CB ASP A 57 -1.357 -8.857 -6.038 1.00 0.73 C ATOM 870 CG ASP A 57 -2.609 -8.916 -5.175 1.00 1.68 C ATOM 871 OD1 ASP A 57 -3.716 -8.927 -5.749 1.00 2.71 O ATOM 872 OD2 ASP A 57 -2.457 -8.902 -3.936 1.00 2.72 O ATOM 0 H ASP A 57 0.567 -8.257 -7.377 1.00 0.80 H new ATOM 0 HA ASP A 57 -2.126 -7.832 -7.782 1.00 0.78 H new ATOM 0 HB2 ASP A 57 -1.265 -9.778 -6.614 1.00 0.73 H new ATOM 0 HB3 ASP A 57 -0.475 -8.790 -5.400 1.00 0.73 H new ATOM 877 N ILE A 58 -1.032 -6.081 -5.204 1.00 0.77 N ATOM 878 CA ILE A 58 -1.222 -4.948 -4.320 1.00 0.77 C ATOM 879 C ILE A 58 -1.248 -3.647 -5.119 1.00 0.69 C ATOM 880 O ILE A 58 -2.227 -2.907 -5.051 1.00 0.65 O ATOM 881 CB ILE A 58 -0.147 -5.033 -3.217 1.00 0.89 C ATOM 882 CG1 ILE A 58 -0.621 -6.117 -2.229 1.00 1.08 C ATOM 883 CG2 ILE A 58 0.157 -3.695 -2.533 1.00 0.76 C ATOM 884 CD1 ILE A 58 0.361 -6.385 -1.093 1.00 1.38 C ATOM 0 H ILE A 58 -0.217 -6.642 -4.955 1.00 0.77 H new ATOM 0 HA ILE A 58 -2.191 -4.966 -3.821 1.00 0.77 H new ATOM 0 HB ILE A 58 0.812 -5.300 -3.660 1.00 0.89 H new ATOM 0 HG12 ILE A 58 -1.579 -5.816 -1.805 1.00 1.08 H new ATOM 0 HG13 ILE A 58 -0.792 -7.044 -2.776 1.00 1.08 H new ATOM 0 HG21 ILE A 58 0.923 -3.842 -1.771 1.00 0.76 H new ATOM 0 HG22 ILE A 58 0.515 -2.980 -3.274 1.00 0.76 H new ATOM 0 HG23 ILE A 58 -0.750 -3.310 -2.067 1.00 0.76 H new ATOM 0 HD11 ILE A 58 -0.041 -7.159 -0.439 1.00 1.38 H new ATOM 0 HD12 ILE A 58 1.313 -6.718 -1.506 1.00 1.38 H new ATOM 0 HD13 ILE A 58 0.514 -5.470 -0.521 1.00 1.38 H new ATOM 896 N ILE A 59 -0.203 -3.366 -5.895 1.00 0.70 N ATOM 897 CA ILE A 59 -0.120 -2.133 -6.667 1.00 0.66 C ATOM 898 C ILE A 59 -1.352 -1.983 -7.571 1.00 0.60 C ATOM 899 O ILE A 59 -1.992 -0.936 -7.548 1.00 0.59 O ATOM 900 CB ILE A 59 1.249 -2.041 -7.378 1.00 0.69 C ATOM 901 CG1 ILE A 59 2.335 -1.728 -6.333 1.00 0.98 C ATOM 902 CG2 ILE A 59 1.263 -1.010 -8.516 1.00 0.84 C ATOM 903 CD1 ILE A 59 3.758 -1.813 -6.894 1.00 1.31 C ATOM 0 H ILE A 59 0.602 -3.982 -6.004 1.00 0.70 H new ATOM 0 HA ILE A 59 -0.154 -1.263 -6.011 1.00 0.66 H new ATOM 0 HB ILE A 59 1.451 -3.004 -7.848 1.00 0.69 H new ATOM 0 HG12 ILE A 59 2.168 -0.727 -5.934 1.00 0.98 H new ATOM 0 HG13 ILE A 59 2.238 -2.423 -5.499 1.00 0.98 H new ATOM 0 HG21 ILE A 59 2.250 -0.991 -8.977 1.00 0.84 H new ATOM 0 HG22 ILE A 59 0.518 -1.283 -9.264 1.00 0.84 H new ATOM 0 HG23 ILE A 59 1.030 -0.023 -8.116 1.00 0.84 H new ATOM 0 HD11 ILE A 59 4.474 -1.581 -6.106 1.00 1.31 H new ATOM 0 HD12 ILE A 59 3.942 -2.820 -7.267 1.00 1.31 H new ATOM 0 HD13 ILE A 59 3.871 -1.098 -7.709 1.00 1.31 H new ATOM 915 N HIS A 60 -1.740 -3.026 -8.309 1.00 0.60 N ATOM 916 CA HIS A 60 -2.926 -2.981 -9.163 1.00 0.60 C ATOM 917 C HIS A 60 -4.181 -2.718 -8.335 1.00 0.53 C ATOM 918 O HIS A 60 -5.040 -1.932 -8.734 1.00 0.50 O ATOM 919 CB HIS A 60 -3.093 -4.289 -9.944 1.00 0.76 C ATOM 920 CG HIS A 60 -2.055 -4.550 -11.004 1.00 1.13 C ATOM 921 ND1 HIS A 60 -1.961 -5.705 -11.746 1.00 2.84 N ATOM 922 CD2 HIS A 60 -1.087 -3.689 -11.452 1.00 1.67 C ATOM 923 CE1 HIS A 60 -0.957 -5.542 -12.621 1.00 2.83 C ATOM 924 NE2 HIS A 60 -0.384 -4.335 -12.476 1.00 1.94 N ATOM 0 H HIS A 60 -1.245 -3.917 -8.331 1.00 0.60 H new ATOM 0 HA HIS A 60 -2.788 -2.164 -9.871 1.00 0.60 H new ATOM 0 HB2 HIS A 60 -3.081 -5.118 -9.236 1.00 0.76 H new ATOM 0 HB3 HIS A 60 -4.076 -4.287 -10.416 1.00 0.76 H new ATOM 0 HD1 HIS A 60 -2.548 -6.534 -11.649 1.00 2.84 H new ATOM 0 HD2 HIS A 60 -0.900 -2.692 -11.082 1.00 1.67 H new ATOM 0 HE1 HIS A 60 -0.650 -6.282 -13.345 1.00 2.83 H new ATOM 932 N THR A 61 -4.300 -3.376 -7.180 1.00 0.59 N ATOM 933 CA THR A 61 -5.435 -3.154 -6.300 1.00 0.60 C ATOM 934 C THR A 61 -5.504 -1.672 -5.931 1.00 0.54 C ATOM 935 O THR A 61 -6.545 -1.044 -6.097 1.00 0.55 O ATOM 936 CB THR A 61 -5.358 -4.060 -5.063 1.00 0.66 C ATOM 937 OG1 THR A 61 -5.299 -5.407 -5.476 1.00 0.71 O ATOM 938 CG2 THR A 61 -6.600 -3.899 -4.181 1.00 0.76 C ATOM 0 H THR A 61 -3.626 -4.061 -6.839 1.00 0.59 H new ATOM 0 HA THR A 61 -6.357 -3.420 -6.818 1.00 0.60 H new ATOM 0 HB THR A 61 -4.470 -3.778 -4.496 1.00 0.66 H new ATOM 0 HG1 THR A 61 -4.414 -5.595 -5.853 1.00 0.71 H new ATOM 0 HG21 THR A 61 -6.517 -4.553 -3.313 1.00 0.76 H new ATOM 0 HG22 THR A 61 -6.679 -2.864 -3.849 1.00 0.76 H new ATOM 0 HG23 THR A 61 -7.489 -4.166 -4.752 1.00 0.76 H new ATOM 946 N ILE A 62 -4.404 -1.102 -5.441 1.00 0.51 N ATOM 947 CA ILE A 62 -4.386 0.273 -4.963 1.00 0.50 C ATOM 948 C ILE A 62 -4.564 1.276 -6.109 1.00 0.43 C ATOM 949 O ILE A 62 -5.216 2.305 -5.931 1.00 0.44 O ATOM 950 CB ILE A 62 -3.125 0.499 -4.111 1.00 0.63 C ATOM 951 CG1 ILE A 62 -3.057 -0.459 -2.906 1.00 0.83 C ATOM 952 CG2 ILE A 62 -3.065 1.935 -3.590 1.00 0.71 C ATOM 953 CD1 ILE A 62 -4.414 -0.691 -2.240 1.00 2.01 C ATOM 0 H ILE A 62 -3.506 -1.580 -5.366 1.00 0.51 H new ATOM 0 HA ILE A 62 -5.244 0.451 -4.315 1.00 0.50 H new ATOM 0 HB ILE A 62 -2.277 0.302 -4.767 1.00 0.63 H new ATOM 0 HG12 ILE A 62 -2.653 -1.417 -3.234 1.00 0.83 H new ATOM 0 HG13 ILE A 62 -2.363 -0.056 -2.169 1.00 0.83 H new ATOM 0 HG21 ILE A 62 -2.164 2.067 -2.991 1.00 0.71 H new ATOM 0 HG22 ILE A 62 -3.046 2.627 -4.432 1.00 0.71 H new ATOM 0 HG23 ILE A 62 -3.942 2.136 -2.975 1.00 0.71 H new ATOM 0 HD11 ILE A 62 -4.295 -1.375 -1.399 1.00 2.01 H new ATOM 0 HD12 ILE A 62 -4.811 0.259 -1.882 1.00 2.01 H new ATOM 0 HD13 ILE A 62 -5.105 -1.123 -2.964 1.00 2.01 H new ATOM 965 N GLU A 63 -4.027 0.962 -7.289 1.00 0.46 N ATOM 966 CA GLU A 63 -4.244 1.704 -8.512 1.00 0.48 C ATOM 967 C GLU A 63 -5.753 1.765 -8.768 1.00 0.52 C ATOM 968 O GLU A 63 -6.354 2.840 -8.766 1.00 0.61 O ATOM 969 CB GLU A 63 -3.446 0.980 -9.606 1.00 0.53 C ATOM 970 CG GLU A 63 -3.433 1.686 -10.958 1.00 0.68 C ATOM 971 CD GLU A 63 -2.619 0.914 -11.996 1.00 1.79 C ATOM 972 OE1 GLU A 63 -1.936 -0.058 -11.603 1.00 2.82 O ATOM 973 OE2 GLU A 63 -2.695 1.313 -13.180 1.00 2.71 O ATOM 0 H GLU A 63 -3.412 0.158 -7.414 1.00 0.46 H new ATOM 0 HA GLU A 63 -3.899 2.737 -8.474 1.00 0.48 H new ATOM 0 HB2 GLU A 63 -2.418 0.857 -9.266 1.00 0.53 H new ATOM 0 HB3 GLU A 63 -3.860 -0.020 -9.737 1.00 0.53 H new ATOM 0 HG2 GLU A 63 -4.456 1.806 -11.315 1.00 0.68 H new ATOM 0 HG3 GLU A 63 -3.017 2.687 -10.841 1.00 0.68 H new ATOM 980 N SER A 64 -6.376 0.590 -8.896 1.00 0.57 N ATOM 981 CA SER A 64 -7.815 0.437 -9.077 1.00 0.65 C ATOM 982 C SER A 64 -8.602 1.182 -7.988 1.00 0.65 C ATOM 983 O SER A 64 -9.611 1.826 -8.268 1.00 0.80 O ATOM 984 CB SER A 64 -8.151 -1.057 -9.123 1.00 0.70 C ATOM 985 OG SER A 64 -9.508 -1.270 -9.456 1.00 1.12 O ATOM 0 H SER A 64 -5.878 -0.300 -8.876 1.00 0.57 H new ATOM 0 HA SER A 64 -8.115 0.890 -10.022 1.00 0.65 H new ATOM 0 HB2 SER A 64 -7.513 -1.553 -9.855 1.00 0.70 H new ATOM 0 HB3 SER A 64 -7.937 -1.510 -8.155 1.00 0.70 H new ATOM 0 HG SER A 64 -9.692 -2.232 -9.479 1.00 1.12 H new ATOM 991 N LEU A 65 -8.126 1.123 -6.740 1.00 0.57 N ATOM 992 CA LEU A 65 -8.756 1.768 -5.592 1.00 0.56 C ATOM 993 C LEU A 65 -8.717 3.301 -5.686 1.00 0.61 C ATOM 994 O LEU A 65 -9.397 3.967 -4.907 1.00 0.80 O ATOM 995 CB LEU A 65 -8.109 1.243 -4.297 1.00 0.61 C ATOM 996 CG LEU A 65 -8.986 1.323 -3.036 1.00 1.43 C ATOM 997 CD1 LEU A 65 -10.169 0.346 -3.101 1.00 2.47 C ATOM 998 CD2 LEU A 65 -8.120 0.959 -1.822 1.00 2.23 C ATOM 0 H LEU A 65 -7.275 0.615 -6.499 1.00 0.57 H new ATOM 0 HA LEU A 65 -9.815 1.508 -5.584 1.00 0.56 H new ATOM 0 HB2 LEU A 65 -7.821 0.203 -4.452 1.00 0.61 H new ATOM 0 HB3 LEU A 65 -7.192 1.805 -4.117 1.00 0.61 H new ATOM 0 HG LEU A 65 -9.384 2.335 -2.958 1.00 1.43 H new ATOM 0 HD11 LEU A 65 -10.764 0.434 -2.192 1.00 2.47 H new ATOM 0 HD12 LEU A 65 -10.790 0.583 -3.965 1.00 2.47 H new ATOM 0 HD13 LEU A 65 -9.794 -0.673 -3.193 1.00 2.47 H new ATOM 0 HD21 LEU A 65 -8.724 1.010 -0.916 1.00 2.23 H new ATOM 0 HD22 LEU A 65 -7.731 -0.052 -1.943 1.00 2.23 H new ATOM 0 HD23 LEU A 65 -7.289 1.660 -1.744 1.00 2.23 H new ATOM 1010 N GLY A 66 -7.962 3.867 -6.634 1.00 0.63 N ATOM 1011 CA GLY A 66 -8.034 5.278 -6.984 1.00 0.67 C ATOM 1012 C GLY A 66 -6.936 6.093 -6.307 1.00 0.58 C ATOM 1013 O GLY A 66 -7.197 7.183 -5.800 1.00 0.68 O ATOM 0 H GLY A 66 -7.278 3.346 -7.183 1.00 0.63 H new ATOM 0 HA2 GLY A 66 -7.952 5.388 -8.065 1.00 0.67 H new ATOM 0 HA3 GLY A 66 -9.008 5.673 -6.696 1.00 0.67 H new ATOM 1017 N PHE A 67 -5.703 5.584 -6.343 1.00 0.53 N ATOM 1018 CA PHE A 67 -4.510 6.286 -5.884 1.00 0.54 C ATOM 1019 C PHE A 67 -3.387 5.998 -6.879 1.00 0.58 C ATOM 1020 O PHE A 67 -3.599 5.222 -7.809 1.00 0.72 O ATOM 1021 CB PHE A 67 -4.137 5.802 -4.478 1.00 0.59 C ATOM 1022 CG PHE A 67 -5.262 5.869 -3.465 1.00 0.59 C ATOM 1023 CD1 PHE A 67 -5.587 7.096 -2.862 1.00 2.12 C ATOM 1024 CD2 PHE A 67 -6.068 4.740 -3.236 1.00 1.83 C ATOM 1025 CE1 PHE A 67 -6.714 7.193 -2.027 1.00 2.14 C ATOM 1026 CE2 PHE A 67 -7.182 4.833 -2.385 1.00 1.80 C ATOM 1027 CZ PHE A 67 -7.493 6.054 -1.764 1.00 0.60 C ATOM 0 H PHE A 67 -5.505 4.650 -6.701 1.00 0.53 H new ATOM 0 HA PHE A 67 -4.685 7.361 -5.831 1.00 0.54 H new ATOM 0 HB2 PHE A 67 -3.787 4.772 -4.544 1.00 0.59 H new ATOM 0 HB3 PHE A 67 -3.302 6.399 -4.113 1.00 0.59 H new ATOM 0 HD1 PHE A 67 -4.971 7.965 -3.040 1.00 2.12 H new ATOM 0 HD2 PHE A 67 -5.831 3.801 -3.714 1.00 1.83 H new ATOM 0 HE1 PHE A 67 -6.981 8.143 -1.588 1.00 2.14 H new ATOM 0 HE2 PHE A 67 -7.800 3.965 -2.208 1.00 1.80 H new ATOM 0 HZ PHE A 67 -8.330 6.117 -1.085 1.00 0.60 H new ATOM 1037 N GLU A 68 -2.199 6.583 -6.678 1.00 0.64 N ATOM 1038 CA GLU A 68 -1.063 6.420 -7.589 1.00 0.72 C ATOM 1039 C GLU A 68 0.103 5.636 -6.968 1.00 0.76 C ATOM 1040 O GLU A 68 1.141 6.228 -6.669 1.00 1.06 O ATOM 1041 CB GLU A 68 -0.635 7.792 -8.123 1.00 0.94 C ATOM 1042 CG GLU A 68 -1.772 8.416 -8.949 1.00 1.57 C ATOM 1043 CD GLU A 68 -1.404 9.774 -9.517 1.00 2.42 C ATOM 1044 OE1 GLU A 68 -0.558 10.458 -8.904 1.00 3.04 O ATOM 1045 OE2 GLU A 68 -2.072 10.205 -10.479 1.00 3.42 O ATOM 0 H GLU A 68 -2.000 7.183 -5.877 1.00 0.64 H new ATOM 0 HA GLU A 68 -1.389 5.806 -8.429 1.00 0.72 H new ATOM 0 HB2 GLU A 68 -0.375 8.449 -7.293 1.00 0.94 H new ATOM 0 HB3 GLU A 68 0.258 7.689 -8.739 1.00 0.94 H new ATOM 0 HG2 GLU A 68 -2.034 7.744 -9.766 1.00 1.57 H new ATOM 0 HG3 GLU A 68 -2.658 8.517 -8.322 1.00 1.57 H new ATOM 1052 N PRO A 69 -0.046 4.309 -6.791 1.00 0.66 N ATOM 1053 CA PRO A 69 0.957 3.453 -6.177 1.00 0.86 C ATOM 1054 C PRO A 69 2.246 3.408 -6.999 1.00 1.06 C ATOM 1055 O PRO A 69 2.313 2.752 -8.036 1.00 1.37 O ATOM 1056 CB PRO A 69 0.307 2.084 -6.000 1.00 0.87 C ATOM 1057 CG PRO A 69 -0.771 2.073 -7.065 1.00 0.78 C ATOM 1058 CD PRO A 69 -1.212 3.524 -7.156 1.00 0.61 C ATOM 0 HA PRO A 69 1.270 3.841 -5.208 1.00 0.86 H new ATOM 0 HB2 PRO A 69 1.024 1.276 -6.144 1.00 0.87 H new ATOM 0 HB3 PRO A 69 -0.112 1.963 -5.001 1.00 0.87 H new ATOM 0 HG2 PRO A 69 -0.386 1.712 -8.019 1.00 0.78 H new ATOM 0 HG3 PRO A 69 -1.599 1.421 -6.788 1.00 0.78 H new ATOM 0 HD2 PRO A 69 -1.550 3.769 -8.163 1.00 0.61 H new ATOM 0 HD3 PRO A 69 -2.046 3.724 -6.483 1.00 0.61 H new ATOM 1066 N SER A 70 3.270 4.112 -6.519 1.00 1.17 N ATOM 1067 CA SER A 70 4.535 4.339 -7.194 1.00 1.14 C ATOM 1068 C SER A 70 5.676 3.978 -6.236 1.00 0.98 C ATOM 1069 O SER A 70 5.729 4.466 -5.108 1.00 1.03 O ATOM 1070 CB SER A 70 4.572 5.806 -7.645 1.00 1.27 C ATOM 1071 OG SER A 70 3.961 6.653 -6.687 1.00 2.11 O ATOM 0 H SER A 70 3.232 4.559 -5.603 1.00 1.17 H new ATOM 0 HA SER A 70 4.649 3.713 -8.079 1.00 1.14 H new ATOM 0 HB2 SER A 70 5.606 6.115 -7.801 1.00 1.27 H new ATOM 0 HB3 SER A 70 4.061 5.908 -8.602 1.00 1.27 H new ATOM 0 HG SER A 70 2.987 6.597 -6.775 1.00 2.11 H new ATOM 1077 N LEU A 71 6.578 3.083 -6.647 1.00 1.10 N ATOM 1078 CA LEU A 71 7.601 2.526 -5.769 1.00 1.15 C ATOM 1079 C LEU A 71 8.734 3.534 -5.532 1.00 1.36 C ATOM 1080 O LEU A 71 9.833 3.396 -6.063 1.00 2.42 O ATOM 1081 CB LEU A 71 8.078 1.183 -6.345 1.00 1.48 C ATOM 1082 CG LEU A 71 8.492 0.202 -5.240 1.00 2.83 C ATOM 1083 CD1 LEU A 71 8.829 -1.155 -5.868 1.00 3.71 C ATOM 1084 CD2 LEU A 71 9.688 0.690 -4.416 1.00 3.65 C ATOM 0 H LEU A 71 6.616 2.726 -7.602 1.00 1.10 H new ATOM 0 HA LEU A 71 7.184 2.328 -4.782 1.00 1.15 H new ATOM 0 HB2 LEU A 71 7.281 0.741 -6.943 1.00 1.48 H new ATOM 0 HB3 LEU A 71 8.922 1.354 -7.014 1.00 1.48 H new ATOM 0 HG LEU A 71 7.648 0.118 -4.556 1.00 2.83 H new ATOM 0 HD11 LEU A 71 9.124 -1.855 -5.086 1.00 3.71 H new ATOM 0 HD12 LEU A 71 7.954 -1.542 -6.390 1.00 3.71 H new ATOM 0 HD13 LEU A 71 9.650 -1.035 -6.575 1.00 3.71 H new ATOM 0 HD21 LEU A 71 9.930 -0.049 -3.652 1.00 3.65 H new ATOM 0 HD22 LEU A 71 10.548 0.830 -5.071 1.00 3.65 H new ATOM 0 HD23 LEU A 71 9.438 1.637 -3.938 1.00 3.65 H new