USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 393 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 42 SER OG : rot -134:sc= 1.12 USER MOD Set 1.2: A 44 HIS : no HE2:sc= 1.09 K(o=2.2,f=-3.9!) USER MOD Single : A 12 TYR OH : rot 36:sc= 1.23 USER MOD Single : A 15 THR OG1 : rot 31:sc= 0.305 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0.654 (180deg=0.654) USER MOD Single : A 20 LYS NZ :NH3+ 172:sc=-0.000999 (180deg=-0.0803) USER MOD Single : A 23 GLN : amide:sc= -0.194 X(o=-0.19,f=-0.077) USER MOD Single : A 24 THR OG1 : rot 160:sc= 0.682 USER MOD Single : A 26 THR OG1 : rot -64:sc= 0.658 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -1.07! C(o=-1.1!,f=-7.7!) USER MOD Single : A 34 HIS : no HD1:sc= -0.0545 X(o=-0.054,f=0) USER MOD Single : A 36 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0372) USER MOD Single : A 39 SER OG : rot 75:sc= 0.181 USER MOD Single : A 46 THR OG1 : rot -74:sc= -0.0623 USER MOD Single : A 48 GLN : amide:sc= 0.592 K(o=0.59,f=-0.0027) USER MOD Single : A 51 MET CE :methyl -132:sc= 0 (180deg=-0.988) USER MOD Single : A 54 LYS NZ :NH3+ -128:sc= 1.23 (180deg=-0.919) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 157 N GLU A 10 -9.465 -9.026 0.940 1.00 42.51 N ATOM 158 CA GLU A 10 -9.190 -7.837 1.762 1.00 14.54 C ATOM 159 C GLU A 10 -7.816 -7.251 1.404 1.00 62.42 C ATOM 160 O GLU A 10 -6.924 -7.972 0.949 1.00 31.11 O ATOM 161 CB GLU A 10 -9.250 -8.177 3.270 1.00 63.11 C ATOM 162 CG GLU A 10 -10.155 -7.253 4.092 1.00 4.44 C ATOM 163 CD GLU A 10 -9.633 -5.826 4.235 1.00 23.01 C ATOM 164 OE1 GLU A 10 -9.767 -5.034 3.279 1.00 33.02 O ATOM 165 OE2 GLU A 10 -9.118 -5.478 5.319 1.00 41.51 O ATOM 0 HA GLU A 10 -9.959 -7.094 1.552 1.00 14.54 H new ATOM 0 HB2 GLU A 10 -9.599 -9.203 3.385 1.00 63.11 H new ATOM 0 HB3 GLU A 10 -8.241 -8.136 3.680 1.00 63.11 H new ATOM 0 HG2 GLU A 10 -11.141 -7.222 3.627 1.00 4.44 H new ATOM 0 HG3 GLU A 10 -10.285 -7.681 5.086 1.00 4.44 H new ATOM 172 N ALA A 11 -7.655 -5.950 1.601 1.00 32.43 N ATOM 173 CA ALA A 11 -6.373 -5.279 1.367 1.00 65.35 C ATOM 174 C ALA A 11 -5.769 -4.770 2.685 1.00 20.31 C ATOM 175 O ALA A 11 -6.449 -4.720 3.709 1.00 74.50 O ATOM 176 CB ALA A 11 -6.553 -4.131 0.380 1.00 13.53 C ATOM 0 H ALA A 11 -8.398 -5.330 1.924 1.00 32.43 H new ATOM 0 HA ALA A 11 -5.680 -6.003 0.939 1.00 65.35 H new ATOM 0 HB1 ALA A 11 -5.594 -3.640 0.214 1.00 13.53 H new ATOM 0 HB2 ALA A 11 -6.930 -4.520 -0.566 1.00 13.53 H new ATOM 0 HB3 ALA A 11 -7.264 -3.411 0.785 1.00 13.53 H new ATOM 182 N TYR A 12 -4.494 -4.396 2.664 1.00 5.11 N ATOM 183 CA TYR A 12 -3.835 -3.848 3.862 1.00 60.54 C ATOM 184 C TYR A 12 -2.632 -2.961 3.500 1.00 41.22 C ATOM 185 O TYR A 12 -1.902 -3.232 2.543 1.00 34.42 O ATOM 186 CB TYR A 12 -3.416 -4.978 4.823 1.00 35.14 C ATOM 187 CG TYR A 12 -2.467 -6.007 4.228 1.00 22.23 C ATOM 188 CD1 TYR A 12 -2.927 -6.985 3.348 1.00 63.45 C ATOM 189 CD2 TYR A 12 -1.117 -6.012 4.559 1.00 25.51 C ATOM 190 CE1 TYR A 12 -2.068 -7.930 2.819 1.00 30.33 C ATOM 191 CE2 TYR A 12 -0.253 -6.951 4.031 1.00 45.12 C ATOM 192 CZ TYR A 12 -0.732 -7.907 3.164 1.00 55.52 C ATOM 193 OH TYR A 12 0.128 -8.845 2.641 1.00 61.23 O ATOM 0 H TYR A 12 -3.894 -4.458 1.842 1.00 5.11 H new ATOM 0 HA TYR A 12 -4.562 -3.215 4.371 1.00 60.54 H new ATOM 0 HB2 TYR A 12 -2.944 -4.533 5.699 1.00 35.14 H new ATOM 0 HB3 TYR A 12 -4.313 -5.491 5.170 1.00 35.14 H new ATOM 0 HD1 TYR A 12 -3.972 -7.005 3.075 1.00 63.45 H new ATOM 0 HD2 TYR A 12 -0.736 -5.267 5.242 1.00 25.51 H new ATOM 0 HE1 TYR A 12 -2.440 -8.682 2.139 1.00 30.33 H new ATOM 0 HE2 TYR A 12 0.794 -6.935 4.297 1.00 45.12 H new ATOM 0 HH TYR A 12 -0.131 -9.048 1.718 1.00 61.23 H new ATOM 203 N ILE A 13 -2.441 -1.891 4.275 1.00 63.43 N ATOM 204 CA ILE A 13 -1.401 -0.893 3.994 1.00 45.51 C ATOM 205 C ILE A 13 -0.115 -1.143 4.809 1.00 4.01 C ATOM 206 O ILE A 13 -0.097 -0.976 6.029 1.00 33.32 O ATOM 207 CB ILE A 13 -1.923 0.534 4.301 1.00 34.43 C ATOM 208 CG1 ILE A 13 -3.242 0.798 3.551 1.00 64.32 C ATOM 209 CG2 ILE A 13 -0.873 1.582 3.931 1.00 10.51 C ATOM 210 CD1 ILE A 13 -3.881 2.131 3.877 1.00 51.11 C ATOM 0 H ILE A 13 -2.996 -1.691 5.107 1.00 63.43 H new ATOM 0 HA ILE A 13 -1.157 -0.984 2.936 1.00 45.51 H new ATOM 0 HB ILE A 13 -2.116 0.608 5.371 1.00 34.43 H new ATOM 0 HG12 ILE A 13 -3.054 0.750 2.478 1.00 64.32 H new ATOM 0 HG13 ILE A 13 -3.948 0.001 3.787 1.00 64.32 H new ATOM 0 HG21 ILE A 13 -1.258 2.577 4.154 1.00 10.51 H new ATOM 0 HG22 ILE A 13 0.035 1.407 4.508 1.00 10.51 H new ATOM 0 HG23 ILE A 13 -0.647 1.510 2.867 1.00 10.51 H new ATOM 0 HD11 ILE A 13 -4.805 2.240 3.309 1.00 51.11 H new ATOM 0 HD12 ILE A 13 -4.103 2.177 4.943 1.00 51.11 H new ATOM 0 HD13 ILE A 13 -3.196 2.937 3.614 1.00 51.11 H new ATOM 222 N VAL A 14 0.959 -1.533 4.122 1.00 24.24 N ATOM 223 CA VAL A 14 2.264 -1.767 4.760 1.00 41.34 C ATOM 224 C VAL A 14 3.255 -0.637 4.430 1.00 23.35 C ATOM 225 O VAL A 14 3.478 -0.316 3.262 1.00 24.21 O ATOM 226 CB VAL A 14 2.874 -3.120 4.305 1.00 72.44 C ATOM 227 CG1 VAL A 14 4.239 -3.359 4.955 1.00 34.13 C ATOM 228 CG2 VAL A 14 1.921 -4.272 4.615 1.00 34.21 C ATOM 0 H VAL A 14 0.955 -1.696 3.115 1.00 24.24 H new ATOM 0 HA VAL A 14 2.092 -1.792 5.836 1.00 41.34 H new ATOM 0 HB VAL A 14 3.021 -3.074 3.226 1.00 72.44 H new ATOM 0 HG11 VAL A 14 4.641 -4.314 4.617 1.00 34.13 H new ATOM 0 HG12 VAL A 14 4.922 -2.558 4.672 1.00 34.13 H new ATOM 0 HG13 VAL A 14 4.128 -3.375 6.039 1.00 34.13 H new ATOM 0 HG21 VAL A 14 2.367 -5.211 4.288 1.00 34.21 H new ATOM 0 HG22 VAL A 14 1.736 -4.312 5.688 1.00 34.21 H new ATOM 0 HG23 VAL A 14 0.979 -4.116 4.090 1.00 34.21 H new ATOM 238 N THR A 15 3.855 -0.039 5.457 1.00 1.33 N ATOM 239 CA THR A 15 4.817 1.056 5.262 1.00 43.32 C ATOM 240 C THR A 15 6.241 0.524 5.049 1.00 74.02 C ATOM 241 O THR A 15 6.763 -0.224 5.876 1.00 54.22 O ATOM 242 CB THR A 15 4.825 2.021 6.468 1.00 33.44 C ATOM 243 OG1 THR A 15 5.250 1.331 7.653 1.00 0.53 O ATOM 244 CG2 THR A 15 3.441 2.618 6.701 1.00 61.22 C ATOM 0 H THR A 15 3.696 -0.290 6.433 1.00 1.33 H new ATOM 0 HA THR A 15 4.496 1.593 4.370 1.00 43.32 H new ATOM 0 HB THR A 15 5.522 2.828 6.245 1.00 33.44 H new ATOM 0 HG1 THR A 15 5.885 0.625 7.411 1.00 0.53 H new ATOM 0 HG21 THR A 15 3.475 3.293 7.556 1.00 61.22 H new ATOM 0 HG22 THR A 15 3.129 3.170 5.815 1.00 61.22 H new ATOM 0 HG23 THR A 15 2.728 1.818 6.899 1.00 61.22 H new ATOM 252 N ILE A 16 6.865 0.907 3.936 1.00 34.25 N ATOM 253 CA ILE A 16 8.229 0.461 3.622 1.00 24.35 C ATOM 254 C ILE A 16 9.223 1.632 3.619 1.00 60.03 C ATOM 255 O ILE A 16 8.849 2.782 3.378 1.00 21.02 O ATOM 256 CB ILE A 16 8.293 -0.253 2.249 1.00 60.11 C ATOM 257 CG1 ILE A 16 7.925 0.717 1.114 1.00 32.31 C ATOM 258 CG2 ILE A 16 7.368 -1.472 2.236 1.00 75.43 C ATOM 259 CD1 ILE A 16 8.097 0.127 -0.266 1.00 35.43 C ATOM 0 H ILE A 16 6.452 1.523 3.236 1.00 34.25 H new ATOM 0 HA ILE A 16 8.508 -0.242 4.406 1.00 24.35 H new ATOM 0 HB ILE A 16 9.316 -0.594 2.087 1.00 60.11 H new ATOM 0 HG12 ILE A 16 6.889 1.032 1.239 1.00 32.31 H new ATOM 0 HG13 ILE A 16 8.543 1.611 1.197 1.00 32.31 H new ATOM 0 HG21 ILE A 16 7.425 -1.962 1.264 1.00 75.43 H new ATOM 0 HG22 ILE A 16 7.676 -2.171 3.013 1.00 75.43 H new ATOM 0 HG23 ILE A 16 6.342 -1.153 2.421 1.00 75.43 H new ATOM 0 HD11 ILE A 16 7.819 0.868 -1.016 1.00 35.43 H new ATOM 0 HD12 ILE A 16 9.138 -0.163 -0.411 1.00 35.43 H new ATOM 0 HD13 ILE A 16 7.459 -0.750 -0.369 1.00 35.43 H new ATOM 271 N GLU A 17 10.494 1.325 3.874 1.00 44.31 N ATOM 272 CA GLU A 17 11.544 2.347 3.923 1.00 41.13 C ATOM 273 C GLU A 17 12.366 2.382 2.623 1.00 34.45 C ATOM 274 O GLU A 17 13.144 1.466 2.339 1.00 15.32 O ATOM 275 CB GLU A 17 12.478 2.083 5.114 1.00 54.32 C ATOM 276 CG GLU A 17 11.765 2.023 6.462 1.00 13.42 C ATOM 277 CD GLU A 17 11.115 3.342 6.854 1.00 14.10 C ATOM 278 OE1 GLU A 17 11.798 4.183 7.477 1.00 71.42 O ATOM 279 OE2 GLU A 17 9.919 3.537 6.557 1.00 2.40 O ATOM 0 H GLU A 17 10.824 0.376 4.050 1.00 44.31 H new ATOM 0 HA GLU A 17 11.057 3.315 4.041 1.00 41.13 H new ATOM 0 HB2 GLU A 17 13.002 1.141 4.950 1.00 54.32 H new ATOM 0 HB3 GLU A 17 13.235 2.867 5.150 1.00 54.32 H new ATOM 0 HG2 GLU A 17 11.002 1.245 6.428 1.00 13.42 H new ATOM 0 HG3 GLU A 17 12.481 1.735 7.232 1.00 13.42 H new ATOM 286 N LYS A 18 12.197 3.444 1.839 1.00 40.13 N ATOM 287 CA LYS A 18 12.992 3.644 0.618 1.00 4.31 C ATOM 288 C LYS A 18 14.063 4.722 0.850 1.00 62.02 C ATOM 289 O LYS A 18 14.143 5.308 1.930 1.00 75.40 O ATOM 290 CB LYS A 18 12.094 4.052 -0.565 1.00 22.31 C ATOM 291 CG LYS A 18 11.061 3.004 -0.986 1.00 35.33 C ATOM 292 CD LYS A 18 10.304 3.451 -2.238 1.00 23.51 C ATOM 293 CE LYS A 18 9.148 2.519 -2.597 1.00 21.04 C ATOM 294 NZ LYS A 18 9.602 1.172 -3.046 1.00 52.05 N ATOM 0 H LYS A 18 11.518 4.183 2.023 1.00 40.13 H new ATOM 0 HA LYS A 18 13.478 2.699 0.375 1.00 4.31 H new ATOM 0 HB2 LYS A 18 11.570 4.972 -0.304 1.00 22.31 H new ATOM 0 HB3 LYS A 18 12.729 4.279 -1.422 1.00 22.31 H new ATOM 0 HG2 LYS A 18 11.559 2.054 -1.178 1.00 35.33 H new ATOM 0 HG3 LYS A 18 10.356 2.835 -0.172 1.00 35.33 H new ATOM 0 HD2 LYS A 18 9.917 4.458 -2.083 1.00 23.51 H new ATOM 0 HD3 LYS A 18 10.998 3.502 -3.077 1.00 23.51 H new ATOM 0 HE2 LYS A 18 8.497 2.406 -1.730 1.00 21.04 H new ATOM 0 HE3 LYS A 18 8.551 2.977 -3.386 1.00 21.04 H new ATOM 0 HZ1 LYS A 18 8.774 0.585 -3.275 1.00 52.05 H new ATOM 0 HZ2 LYS A 18 10.201 1.271 -3.891 1.00 52.05 H new ATOM 0 HZ3 LYS A 18 10.148 0.718 -2.286 1.00 52.05 H new ATOM 308 N GLY A 19 14.890 4.976 -0.157 1.00 10.00 N ATOM 309 CA GLY A 19 15.881 6.043 -0.056 1.00 73.40 C ATOM 310 C GLY A 19 17.207 5.594 0.553 1.00 25.43 C ATOM 311 O GLY A 19 17.732 4.533 0.208 1.00 4.31 O ATOM 0 H GLY A 19 14.896 4.467 -1.041 1.00 10.00 H new ATOM 0 HA2 GLY A 19 16.067 6.449 -1.050 1.00 73.40 H new ATOM 0 HA3 GLY A 19 15.470 6.853 0.547 1.00 73.40 H new ATOM 315 N LYS A 20 17.752 6.414 1.450 1.00 62.42 N ATOM 316 CA LYS A 20 19.053 6.140 2.077 1.00 52.10 C ATOM 317 C LYS A 20 18.891 5.597 3.509 1.00 60.33 C ATOM 318 O LYS A 20 17.837 5.752 4.125 1.00 5.23 O ATOM 319 CB LYS A 20 19.887 7.429 2.118 1.00 3.32 C ATOM 320 CG LYS A 20 20.158 8.042 0.747 1.00 34.24 C ATOM 321 CD LYS A 20 20.885 9.380 0.858 1.00 14.35 C ATOM 322 CE LYS A 20 22.223 9.242 1.577 1.00 21.03 C ATOM 323 NZ LYS A 20 23.159 8.345 0.848 1.00 54.21 N ATOM 0 H LYS A 20 17.313 7.280 1.763 1.00 62.42 H new ATOM 0 HA LYS A 20 19.557 5.381 1.479 1.00 52.10 H new ATOM 0 HB2 LYS A 20 19.370 8.163 2.736 1.00 3.32 H new ATOM 0 HB3 LYS A 20 20.840 7.217 2.604 1.00 3.32 H new ATOM 0 HG2 LYS A 20 20.756 7.352 0.152 1.00 34.24 H new ATOM 0 HG3 LYS A 20 19.215 8.183 0.219 1.00 34.24 H new ATOM 0 HD2 LYS A 20 21.049 9.788 -0.139 1.00 14.35 H new ATOM 0 HD3 LYS A 20 20.257 10.091 1.394 1.00 14.35 H new ATOM 0 HE2 LYS A 20 22.678 10.226 1.688 1.00 21.03 H new ATOM 0 HE3 LYS A 20 22.056 8.852 2.581 1.00 21.03 H new ATOM 0 HZ1 LYS A 20 24.097 8.385 1.295 1.00 54.21 H new ATOM 0 HZ2 LYS A 20 22.801 7.369 0.881 1.00 54.21 H new ATOM 0 HZ3 LYS A 20 23.234 8.653 -0.143 1.00 54.21 H new ATOM 337 N PRO A 21 19.932 4.935 4.059 1.00 74.33 N ATOM 338 CA PRO A 21 19.960 4.570 5.487 1.00 5.23 C ATOM 339 C PRO A 21 19.886 5.812 6.393 1.00 33.43 C ATOM 340 O PRO A 21 20.604 6.790 6.172 1.00 53.41 O ATOM 341 CB PRO A 21 21.313 3.856 5.650 1.00 63.30 C ATOM 342 CG PRO A 21 21.684 3.410 4.273 1.00 2.11 C ATOM 343 CD PRO A 21 21.134 4.461 3.342 1.00 22.54 C ATOM 0 HA PRO A 21 19.109 3.952 5.774 1.00 5.23 H new ATOM 0 HB2 PRO A 21 22.066 4.527 6.064 1.00 63.30 H new ATOM 0 HB3 PRO A 21 21.232 3.009 6.331 1.00 63.30 H new ATOM 0 HG2 PRO A 21 22.765 3.321 4.168 1.00 2.11 H new ATOM 0 HG3 PRO A 21 21.261 2.430 4.051 1.00 2.11 H new ATOM 0 HD2 PRO A 21 21.849 5.267 3.174 1.00 22.54 H new ATOM 0 HD3 PRO A 21 20.885 4.046 2.365 1.00 22.54 H new ATOM 351 N GLY A 22 19.016 5.780 7.401 1.00 3.55 N ATOM 352 CA GLY A 22 18.811 6.953 8.251 1.00 41.52 C ATOM 353 C GLY A 22 17.883 7.983 7.609 1.00 20.40 C ATOM 354 O GLY A 22 16.816 8.298 8.143 1.00 44.41 O ATOM 0 H GLY A 22 18.449 4.968 7.647 1.00 3.55 H new ATOM 0 HA2 GLY A 22 18.393 6.637 9.207 1.00 41.52 H new ATOM 0 HA3 GLY A 22 19.774 7.418 8.463 1.00 41.52 H new ATOM 358 N GLN A 23 18.288 8.516 6.460 1.00 35.21 N ATOM 359 CA GLN A 23 17.436 9.419 5.682 1.00 1.34 C ATOM 360 C GLN A 23 16.535 8.618 4.729 1.00 13.22 C ATOM 361 O GLN A 23 16.787 8.533 3.524 1.00 21.13 O ATOM 362 CB GLN A 23 18.289 10.431 4.900 1.00 22.42 C ATOM 363 CG GLN A 23 19.086 11.389 5.786 1.00 42.25 C ATOM 364 CD GLN A 23 18.196 12.282 6.639 1.00 72.44 C ATOM 365 OE1 GLN A 23 17.814 13.374 6.230 1.00 13.33 O ATOM 366 NE2 GLN A 23 17.871 11.835 7.837 1.00 21.20 N ATOM 0 H GLN A 23 19.202 8.340 6.044 1.00 35.21 H new ATOM 0 HA GLN A 23 16.800 9.973 6.373 1.00 1.34 H new ATOM 0 HB2 GLN A 23 18.981 9.887 4.257 1.00 22.42 H new ATOM 0 HB3 GLN A 23 17.637 11.013 4.248 1.00 22.42 H new ATOM 0 HG2 GLN A 23 19.744 10.813 6.436 1.00 42.25 H new ATOM 0 HG3 GLN A 23 19.723 12.012 5.158 1.00 42.25 H new ATOM 0 HE21 GLN A 23 18.204 10.923 8.149 1.00 21.20 H new ATOM 0 HE22 GLN A 23 17.287 12.402 8.452 1.00 21.20 H new ATOM 375 N THR A 24 15.497 8.005 5.293 1.00 11.12 N ATOM 376 CA THR A 24 14.573 7.158 4.526 1.00 62.12 C ATOM 377 C THR A 24 13.336 7.922 4.043 1.00 52.43 C ATOM 378 O THR A 24 13.039 9.027 4.502 1.00 13.31 O ATOM 379 CB THR A 24 14.080 5.952 5.363 1.00 33.21 C ATOM 380 OG1 THR A 24 13.452 6.414 6.569 1.00 64.12 O ATOM 381 CG2 THR A 24 15.228 5.014 5.715 1.00 15.42 C ATOM 0 H THR A 24 15.270 8.077 6.285 1.00 11.12 H new ATOM 0 HA THR A 24 15.146 6.816 3.664 1.00 62.12 H new ATOM 0 HB THR A 24 13.359 5.401 4.760 1.00 33.21 H new ATOM 0 HG1 THR A 24 12.876 5.708 6.929 1.00 64.12 H new ATOM 0 HG21 THR A 24 14.848 4.178 6.303 1.00 15.42 H new ATOM 0 HG22 THR A 24 15.683 4.637 4.799 1.00 15.42 H new ATOM 0 HG23 THR A 24 15.975 5.555 6.295 1.00 15.42 H new ATOM 389 N VAL A 25 12.626 7.315 3.099 1.00 44.54 N ATOM 390 CA VAL A 25 11.330 7.816 2.636 1.00 73.14 C ATOM 391 C VAL A 25 10.258 6.732 2.834 1.00 62.30 C ATOM 392 O VAL A 25 10.280 5.700 2.158 1.00 43.44 O ATOM 393 CB VAL A 25 11.371 8.227 1.141 1.00 71.41 C ATOM 394 CG1 VAL A 25 10.044 8.855 0.717 1.00 71.21 C ATOM 395 CG2 VAL A 25 12.534 9.183 0.872 1.00 21.51 C ATOM 0 H VAL A 25 12.930 6.461 2.631 1.00 44.54 H new ATOM 0 HA VAL A 25 11.088 8.702 3.224 1.00 73.14 H new ATOM 0 HB VAL A 25 11.528 7.328 0.546 1.00 71.41 H new ATOM 0 HG11 VAL A 25 10.094 9.136 -0.335 1.00 71.21 H new ATOM 0 HG12 VAL A 25 9.238 8.136 0.862 1.00 71.21 H new ATOM 0 HG13 VAL A 25 9.852 9.742 1.321 1.00 71.21 H new ATOM 0 HG21 VAL A 25 12.543 9.458 -0.183 1.00 21.51 H new ATOM 0 HG22 VAL A 25 12.415 10.080 1.480 1.00 21.51 H new ATOM 0 HG23 VAL A 25 13.474 8.694 1.127 1.00 21.51 H new ATOM 405 N THR A 26 9.341 6.955 3.770 1.00 5.43 N ATOM 406 CA THR A 26 8.307 5.961 4.089 1.00 3.21 C ATOM 407 C THR A 26 7.175 5.957 3.052 1.00 41.02 C ATOM 408 O THR A 26 6.441 6.940 2.908 1.00 72.11 O ATOM 409 CB THR A 26 7.697 6.207 5.489 1.00 12.12 C ATOM 410 OG1 THR A 26 8.734 6.221 6.486 1.00 52.31 O ATOM 411 CG2 THR A 26 6.665 5.136 5.844 1.00 11.34 C ATOM 0 H THR A 26 9.288 7.811 4.323 1.00 5.43 H new ATOM 0 HA THR A 26 8.805 4.992 4.074 1.00 3.21 H new ATOM 0 HB THR A 26 7.196 7.175 5.466 1.00 12.12 H new ATOM 0 HG1 THR A 26 9.151 5.336 6.537 1.00 52.31 H new ATOM 0 HG21 THR A 26 6.256 5.339 6.834 1.00 11.34 H new ATOM 0 HG22 THR A 26 5.860 5.149 5.109 1.00 11.34 H new ATOM 0 HG23 THR A 26 7.142 4.156 5.842 1.00 11.34 H new ATOM 419 N TRP A 27 7.036 4.843 2.340 1.00 14.22 N ATOM 420 CA TRP A 27 5.981 4.678 1.334 1.00 41.54 C ATOM 421 C TRP A 27 4.900 3.695 1.806 1.00 15.03 C ATOM 422 O TRP A 27 5.198 2.666 2.416 1.00 73.52 O ATOM 423 CB TRP A 27 6.582 4.195 0.006 1.00 22.21 C ATOM 424 CG TRP A 27 7.224 5.291 -0.794 1.00 41.15 C ATOM 425 CD1 TRP A 27 8.450 5.852 -0.590 1.00 1.33 C ATOM 426 CD2 TRP A 27 6.660 5.963 -1.926 1.00 41.31 C ATOM 427 NE1 TRP A 27 8.684 6.826 -1.528 1.00 0.31 N ATOM 428 CE2 TRP A 27 7.602 6.914 -2.357 1.00 23.33 C ATOM 429 CE3 TRP A 27 5.452 5.852 -2.618 1.00 24.44 C ATOM 430 CZ2 TRP A 27 7.372 7.750 -3.448 1.00 23.23 C ATOM 431 CZ3 TRP A 27 5.224 6.680 -3.700 1.00 20.15 C ATOM 432 CH2 TRP A 27 6.182 7.618 -4.107 1.00 34.01 C ATOM 0 H TRP A 27 7.645 4.031 2.440 1.00 14.22 H new ATOM 0 HA TRP A 27 5.512 5.651 1.186 1.00 41.54 H new ATOM 0 HB2 TRP A 27 7.324 3.423 0.211 1.00 22.21 H new ATOM 0 HB3 TRP A 27 5.797 3.732 -0.592 1.00 22.21 H new ATOM 0 HD1 TRP A 27 9.136 5.571 0.195 1.00 1.33 H new ATOM 0 HE1 TRP A 27 9.529 7.393 -1.595 1.00 0.31 H new ATOM 0 HE3 TRP A 27 4.708 5.131 -2.312 1.00 24.44 H new ATOM 0 HZ2 TRP A 27 8.108 8.476 -3.761 1.00 23.23 H new ATOM 0 HZ3 TRP A 27 4.292 6.603 -4.241 1.00 20.15 H new ATOM 0 HH2 TRP A 27 5.976 8.249 -4.959 1.00 34.01 H new ATOM 443 N TYR A 28 3.645 4.019 1.516 1.00 4.24 N ATOM 444 CA TYR A 28 2.521 3.159 1.887 1.00 60.52 C ATOM 445 C TYR A 28 2.174 2.187 0.748 1.00 63.35 C ATOM 446 O TYR A 28 1.731 2.603 -0.326 1.00 64.21 O ATOM 447 CB TYR A 28 1.297 4.017 2.236 1.00 1.12 C ATOM 448 CG TYR A 28 1.516 4.935 3.427 1.00 51.21 C ATOM 449 CD1 TYR A 28 2.242 6.115 3.297 1.00 22.34 C ATOM 450 CD2 TYR A 28 1.001 4.621 4.684 1.00 41.44 C ATOM 451 CE1 TYR A 28 2.447 6.951 4.379 1.00 12.14 C ATOM 452 CE2 TYR A 28 1.205 5.452 5.767 1.00 13.31 C ATOM 453 CZ TYR A 28 1.927 6.616 5.611 1.00 70.51 C ATOM 454 OH TYR A 28 2.133 7.442 6.693 1.00 4.44 O ATOM 0 H TYR A 28 3.377 4.872 1.024 1.00 4.24 H new ATOM 0 HA TYR A 28 2.811 2.574 2.760 1.00 60.52 H new ATOM 0 HB2 TYR A 28 1.027 4.619 1.369 1.00 1.12 H new ATOM 0 HB3 TYR A 28 0.452 3.361 2.444 1.00 1.12 H new ATOM 0 HD1 TYR A 28 2.652 6.382 2.334 1.00 22.34 H new ATOM 0 HD2 TYR A 28 0.433 3.712 4.813 1.00 41.44 H new ATOM 0 HE1 TYR A 28 3.013 7.863 4.259 1.00 12.14 H new ATOM 0 HE2 TYR A 28 0.800 5.191 6.734 1.00 13.31 H new ATOM 0 HH TYR A 28 1.699 7.059 7.484 1.00 4.44 H new ATOM 464 N GLN A 29 2.373 0.893 0.994 1.00 2.12 N ATOM 465 CA GLN A 29 2.052 -0.149 0.012 1.00 22.24 C ATOM 466 C GLN A 29 0.689 -0.783 0.291 1.00 51.31 C ATOM 467 O GLN A 29 0.490 -1.410 1.332 1.00 3.50 O ATOM 468 CB GLN A 29 3.110 -1.263 0.019 1.00 55.33 C ATOM 469 CG GLN A 29 4.471 -0.858 -0.531 1.00 35.43 C ATOM 470 CD GLN A 29 5.371 -2.058 -0.769 1.00 62.03 C ATOM 471 OE1 GLN A 29 5.271 -3.072 -0.083 1.00 74.43 O ATOM 472 NE2 GLN A 29 6.250 -1.959 -1.746 1.00 32.31 N ATOM 0 H GLN A 29 2.757 0.537 1.869 1.00 2.12 H new ATOM 0 HA GLN A 29 2.034 0.340 -0.962 1.00 22.24 H new ATOM 0 HB2 GLN A 29 3.238 -1.616 1.042 1.00 55.33 H new ATOM 0 HB3 GLN A 29 2.735 -2.104 -0.564 1.00 55.33 H new ATOM 0 HG2 GLN A 29 4.337 -0.315 -1.467 1.00 35.43 H new ATOM 0 HG3 GLN A 29 4.955 -0.175 0.167 1.00 35.43 H new ATOM 0 HE21 GLN A 29 6.306 -1.102 -2.296 1.00 32.31 H new ATOM 0 HE22 GLN A 29 6.874 -2.739 -1.952 1.00 32.31 H new ATOM 481 N LEU A 30 -0.243 -0.632 -0.639 1.00 73.20 N ATOM 482 CA LEU A 30 -1.530 -1.317 -0.539 1.00 31.41 C ATOM 483 C LEU A 30 -1.425 -2.733 -1.131 1.00 0.31 C ATOM 484 O LEU A 30 -1.371 -2.904 -2.349 1.00 31.04 O ATOM 485 CB LEU A 30 -2.625 -0.516 -1.263 1.00 14.54 C ATOM 486 CG LEU A 30 -4.050 -1.085 -1.130 1.00 51.04 C ATOM 487 CD1 LEU A 30 -4.497 -1.086 0.331 1.00 21.53 C ATOM 488 CD2 LEU A 30 -5.031 -0.298 -1.995 1.00 55.13 C ATOM 0 H LEU A 30 -0.137 -0.046 -1.467 1.00 73.20 H new ATOM 0 HA LEU A 30 -1.800 -1.396 0.514 1.00 31.41 H new ATOM 0 HB2 LEU A 30 -2.621 0.504 -0.879 1.00 14.54 H new ATOM 0 HB3 LEU A 30 -2.371 -0.459 -2.321 1.00 14.54 H new ATOM 0 HG LEU A 30 -4.038 -2.116 -1.483 1.00 51.04 H new ATOM 0 HD11 LEU A 30 -5.506 -1.492 0.402 1.00 21.53 H new ATOM 0 HD12 LEU A 30 -3.816 -1.701 0.919 1.00 21.53 H new ATOM 0 HD13 LEU A 30 -4.488 -0.066 0.715 1.00 21.53 H new ATOM 0 HD21 LEU A 30 -6.031 -0.718 -1.885 1.00 55.13 H new ATOM 0 HD22 LEU A 30 -5.039 0.745 -1.679 1.00 55.13 H new ATOM 0 HD23 LEU A 30 -4.725 -0.359 -3.039 1.00 55.13 H new ATOM 500 N ARG A 31 -1.357 -3.740 -0.264 1.00 51.52 N ATOM 501 CA ARG A 31 -1.293 -5.145 -0.700 1.00 33.05 C ATOM 502 C ARG A 31 -2.653 -5.825 -0.506 1.00 40.15 C ATOM 503 O ARG A 31 -3.391 -5.481 0.412 1.00 50.24 O ATOM 504 CB ARG A 31 -0.213 -5.902 0.090 1.00 3.12 C ATOM 505 CG ARG A 31 1.181 -5.290 -0.021 1.00 31.23 C ATOM 506 CD ARG A 31 2.213 -6.101 0.761 1.00 54.33 C ATOM 507 NE ARG A 31 3.532 -5.465 0.775 1.00 24.54 N ATOM 508 CZ ARG A 31 4.609 -6.016 1.270 1.00 21.40 C ATOM 509 NH1 ARG A 31 4.587 -7.231 1.726 1.00 70.33 N ATOM 510 NH2 ARG A 31 5.723 -5.355 1.283 1.00 22.44 N ATOM 0 H ARG A 31 -1.344 -3.616 0.748 1.00 51.52 H new ATOM 0 HA ARG A 31 -1.035 -5.166 -1.759 1.00 33.05 H new ATOM 0 HB2 ARG A 31 -0.502 -5.935 1.141 1.00 3.12 H new ATOM 0 HB3 ARG A 31 -0.175 -6.933 -0.262 1.00 3.12 H new ATOM 0 HG2 ARG A 31 1.475 -5.240 -1.069 1.00 31.23 H new ATOM 0 HG3 ARG A 31 1.161 -4.267 0.354 1.00 31.23 H new ATOM 0 HD2 ARG A 31 1.866 -6.233 1.786 1.00 54.33 H new ATOM 0 HD3 ARG A 31 2.297 -7.095 0.322 1.00 54.33 H new ATOM 0 HE ARG A 31 3.616 -4.532 0.372 1.00 24.54 H new ATOM 0 HH11 ARG A 31 3.721 -7.769 1.701 1.00 70.33 H new ATOM 0 HH12 ARG A 31 5.436 -7.647 2.109 1.00 70.33 H new ATOM 0 HH21 ARG A 31 5.758 -4.407 0.908 1.00 22.44 H new ATOM 0 HH22 ARG A 31 6.565 -5.782 1.669 1.00 22.44 H new ATOM 524 N ALA A 32 -2.986 -6.781 -1.365 1.00 15.32 N ATOM 525 CA ALA A 32 -4.280 -7.468 -1.276 1.00 10.50 C ATOM 526 C ALA A 32 -4.120 -8.990 -1.159 1.00 62.31 C ATOM 527 O ALA A 32 -3.181 -9.572 -1.702 1.00 22.34 O ATOM 528 CB ALA A 32 -5.150 -7.106 -2.470 1.00 53.44 C ATOM 0 H ALA A 32 -2.388 -7.100 -2.127 1.00 15.32 H new ATOM 0 HA ALA A 32 -4.771 -7.129 -0.364 1.00 10.50 H new ATOM 0 HB1 ALA A 32 -6.107 -7.622 -2.393 1.00 53.44 H new ATOM 0 HB2 ALA A 32 -5.318 -6.029 -2.484 1.00 53.44 H new ATOM 0 HB3 ALA A 32 -4.649 -7.407 -3.390 1.00 53.44 H new ATOM 534 N ASP A 33 -5.065 -9.626 -0.466 1.00 51.12 N ATOM 535 CA ASP A 33 -4.988 -11.056 -0.139 1.00 13.33 C ATOM 536 C ASP A 33 -5.076 -11.976 -1.383 1.00 44.20 C ATOM 537 O ASP A 33 -4.588 -13.108 -1.362 1.00 34.32 O ATOM 538 CB ASP A 33 -6.093 -11.406 0.866 1.00 21.11 C ATOM 539 CG ASP A 33 -5.971 -12.822 1.403 1.00 42.04 C ATOM 540 OD1 ASP A 33 -4.996 -13.107 2.128 1.00 24.40 O ATOM 541 OD2 ASP A 33 -6.850 -13.655 1.107 1.00 72.32 O ATOM 0 H ASP A 33 -5.906 -9.168 -0.114 1.00 51.12 H new ATOM 0 HA ASP A 33 -4.006 -11.236 0.299 1.00 13.33 H new ATOM 0 HB2 ASP A 33 -6.058 -10.702 1.698 1.00 21.11 H new ATOM 0 HB3 ASP A 33 -7.065 -11.286 0.387 1.00 21.11 H new ATOM 546 N HIS A 34 -5.697 -11.499 -2.464 1.00 34.44 N ATOM 547 CA HIS A 34 -5.868 -12.312 -3.683 1.00 21.21 C ATOM 548 C HIS A 34 -5.236 -11.632 -4.917 1.00 51.43 C ATOM 549 O HIS A 34 -5.316 -10.411 -5.065 1.00 44.33 O ATOM 550 CB HIS A 34 -7.358 -12.579 -3.944 1.00 12.35 C ATOM 551 CG HIS A 34 -8.013 -13.445 -2.903 1.00 41.34 C ATOM 552 ND1 HIS A 34 -8.420 -14.738 -3.148 1.00 41.52 N ATOM 553 CD2 HIS A 34 -8.341 -13.193 -1.615 1.00 53.43 C ATOM 554 CE1 HIS A 34 -8.965 -15.243 -2.061 1.00 34.23 C ATOM 555 NE2 HIS A 34 -8.933 -14.327 -1.114 1.00 72.33 N ATOM 0 H HIS A 34 -6.090 -10.560 -2.526 1.00 34.44 H new ATOM 0 HA HIS A 34 -5.353 -13.258 -3.518 1.00 21.21 H new ATOM 0 HB2 HIS A 34 -7.885 -11.626 -3.994 1.00 12.35 H new ATOM 0 HB3 HIS A 34 -7.467 -13.054 -4.919 1.00 12.35 H new ATOM 0 HD2 HIS A 34 -8.169 -12.271 -1.080 1.00 53.43 H new ATOM 0 HE1 HIS A 34 -9.370 -16.239 -1.962 1.00 34.23 H new ATOM 0 HE2 HIS A 34 -9.289 -14.441 -0.165 1.00 72.33 H new ATOM 564 N PRO A 35 -4.613 -12.408 -5.842 1.00 53.25 N ATOM 565 CA PRO A 35 -4.506 -13.885 -5.755 1.00 55.44 C ATOM 566 C PRO A 35 -3.481 -14.364 -4.706 1.00 5.12 C ATOM 567 O PRO A 35 -3.624 -15.449 -4.131 1.00 55.32 O ATOM 568 CB PRO A 35 -4.064 -14.279 -7.171 1.00 12.43 C ATOM 569 CG PRO A 35 -3.296 -13.099 -7.662 1.00 13.10 C ATOM 570 CD PRO A 35 -3.973 -11.887 -7.070 1.00 62.12 C ATOM 0 HA PRO A 35 -5.443 -14.341 -5.434 1.00 55.44 H new ATOM 0 HB2 PRO A 35 -3.447 -15.178 -7.159 1.00 12.43 H new ATOM 0 HB3 PRO A 35 -4.921 -14.489 -7.811 1.00 12.43 H new ATOM 0 HG2 PRO A 35 -2.253 -13.155 -7.350 1.00 13.10 H new ATOM 0 HG3 PRO A 35 -3.301 -13.056 -8.751 1.00 13.10 H new ATOM 0 HD2 PRO A 35 -3.256 -11.098 -6.844 1.00 62.12 H new ATOM 0 HD3 PRO A 35 -4.707 -11.464 -7.755 1.00 62.12 H new ATOM 578 N LYS A 36 -2.453 -13.552 -4.461 1.00 12.40 N ATOM 579 CA LYS A 36 -1.469 -13.838 -3.411 1.00 75.00 C ATOM 580 C LYS A 36 -1.434 -12.690 -2.392 1.00 74.31 C ATOM 581 O LYS A 36 -1.561 -11.526 -2.763 1.00 1.41 O ATOM 582 CB LYS A 36 -0.068 -14.065 -4.007 1.00 21.32 C ATOM 583 CG LYS A 36 0.015 -15.258 -4.959 1.00 11.15 C ATOM 584 CD LYS A 36 1.458 -15.697 -5.205 1.00 2.35 C ATOM 585 CE LYS A 36 2.312 -14.587 -5.815 1.00 12.41 C ATOM 586 NZ LYS A 36 1.810 -14.153 -7.147 1.00 0.33 N ATOM 0 H LYS A 36 -2.278 -12.689 -4.975 1.00 12.40 H new ATOM 0 HA LYS A 36 -1.771 -14.755 -2.905 1.00 75.00 H new ATOM 0 HB2 LYS A 36 0.239 -13.165 -4.540 1.00 21.32 H new ATOM 0 HB3 LYS A 36 0.643 -14.212 -3.194 1.00 21.32 H new ATOM 0 HG2 LYS A 36 -0.552 -16.092 -4.545 1.00 11.15 H new ATOM 0 HG3 LYS A 36 -0.451 -14.996 -5.909 1.00 11.15 H new ATOM 0 HD2 LYS A 36 1.903 -16.017 -4.263 1.00 2.35 H new ATOM 0 HD3 LYS A 36 1.463 -16.561 -5.869 1.00 2.35 H new ATOM 0 HE2 LYS A 36 2.328 -13.732 -5.139 1.00 12.41 H new ATOM 0 HE3 LYS A 36 3.340 -14.935 -5.913 1.00 12.41 H new ATOM 0 HZ1 LYS A 36 2.477 -13.473 -7.565 1.00 0.33 H new ATOM 0 HZ2 LYS A 36 1.722 -14.980 -7.771 1.00 0.33 H new ATOM 0 HZ3 LYS A 36 0.879 -13.702 -7.037 1.00 0.33 H new ATOM 600 N PRO A 37 -1.239 -13.006 -1.097 1.00 11.22 N ATOM 601 CA PRO A 37 -1.368 -12.024 0.000 1.00 72.33 C ATOM 602 C PRO A 37 -0.544 -10.734 -0.192 1.00 32.02 C ATOM 603 O PRO A 37 -0.950 -9.661 0.259 1.00 53.42 O ATOM 604 CB PRO A 37 -0.886 -12.797 1.244 1.00 32.44 C ATOM 605 CG PRO A 37 -0.198 -14.015 0.716 1.00 35.41 C ATOM 606 CD PRO A 37 -0.867 -14.338 -0.590 1.00 72.35 C ATOM 0 HA PRO A 37 -2.394 -11.662 0.066 1.00 72.33 H new ATOM 0 HB2 PRO A 37 -0.206 -12.191 1.843 1.00 32.44 H new ATOM 0 HB3 PRO A 37 -1.724 -13.067 1.887 1.00 32.44 H new ATOM 0 HG2 PRO A 37 0.867 -13.830 0.573 1.00 35.41 H new ATOM 0 HG3 PRO A 37 -0.286 -14.846 1.415 1.00 35.41 H new ATOM 0 HD2 PRO A 37 -0.195 -14.858 -1.272 1.00 72.35 H new ATOM 0 HD3 PRO A 37 -1.739 -14.977 -0.452 1.00 72.35 H new ATOM 614 N ASP A 38 0.608 -10.831 -0.850 1.00 11.12 N ATOM 615 CA ASP A 38 1.488 -9.669 -1.027 1.00 72.22 C ATOM 616 C ASP A 38 1.343 -9.023 -2.416 1.00 63.21 C ATOM 617 O ASP A 38 2.237 -8.298 -2.863 1.00 20.12 O ATOM 618 CB ASP A 38 2.943 -10.076 -0.775 1.00 13.43 C ATOM 619 CG ASP A 38 3.158 -10.527 0.657 1.00 40.32 C ATOM 620 OD1 ASP A 38 3.252 -9.656 1.548 1.00 20.32 O ATOM 621 OD2 ASP A 38 3.225 -11.751 0.898 1.00 42.42 O ATOM 0 H ASP A 38 0.956 -11.694 -1.268 1.00 11.12 H new ATOM 0 HA ASP A 38 1.186 -8.917 -0.298 1.00 72.22 H new ATOM 0 HB2 ASP A 38 3.219 -10.881 -1.456 1.00 13.43 H new ATOM 0 HB3 ASP A 38 3.600 -9.234 -0.994 1.00 13.43 H new ATOM 626 N SER A 39 0.218 -9.272 -3.089 1.00 10.01 N ATOM 627 CA SER A 39 -0.068 -8.611 -4.373 1.00 24.35 C ATOM 628 C SER A 39 -0.171 -7.091 -4.197 1.00 4.02 C ATOM 629 O SER A 39 -1.183 -6.569 -3.728 1.00 22.41 O ATOM 630 CB SER A 39 -1.356 -9.157 -5.014 1.00 21.32 C ATOM 631 OG SER A 39 -1.154 -10.456 -5.559 1.00 31.22 O ATOM 0 H SER A 39 -0.506 -9.919 -2.775 1.00 10.01 H new ATOM 0 HA SER A 39 0.764 -8.831 -5.042 1.00 24.35 H new ATOM 0 HB2 SER A 39 -2.149 -9.193 -4.267 1.00 21.32 H new ATOM 0 HB3 SER A 39 -1.689 -8.479 -5.800 1.00 21.32 H new ATOM 0 HG SER A 39 -1.112 -11.113 -4.833 1.00 31.22 H new ATOM 637 N LEU A 40 0.899 -6.394 -4.561 1.00 65.41 N ATOM 638 CA LEU A 40 0.980 -4.941 -4.401 1.00 64.22 C ATOM 639 C LEU A 40 0.087 -4.193 -5.407 1.00 4.43 C ATOM 640 O LEU A 40 0.396 -4.113 -6.599 1.00 54.03 O ATOM 641 CB LEU A 40 2.440 -4.493 -4.546 1.00 62.24 C ATOM 642 CG LEU A 40 2.680 -2.975 -4.474 1.00 15.33 C ATOM 643 CD1 LEU A 40 2.139 -2.396 -3.167 1.00 25.10 C ATOM 644 CD2 LEU A 40 4.169 -2.660 -4.631 1.00 11.21 C ATOM 0 H LEU A 40 1.732 -6.814 -4.973 1.00 65.41 H new ATOM 0 HA LEU A 40 0.613 -4.692 -3.405 1.00 64.22 H new ATOM 0 HB2 LEU A 40 3.028 -4.973 -3.764 1.00 62.24 H new ATOM 0 HB3 LEU A 40 2.820 -4.858 -5.500 1.00 62.24 H new ATOM 0 HG LEU A 40 2.140 -2.506 -5.297 1.00 15.33 H new ATOM 0 HD11 LEU A 40 2.322 -1.322 -3.142 1.00 25.10 H new ATOM 0 HD12 LEU A 40 1.067 -2.584 -3.102 1.00 25.10 H new ATOM 0 HD13 LEU A 40 2.642 -2.869 -2.324 1.00 25.10 H new ATOM 0 HD21 LEU A 40 4.320 -1.582 -4.578 1.00 11.21 H new ATOM 0 HD22 LEU A 40 4.730 -3.145 -3.832 1.00 11.21 H new ATOM 0 HD23 LEU A 40 4.519 -3.028 -5.595 1.00 11.21 H new ATOM 656 N ILE A 41 -1.022 -3.644 -4.916 1.00 14.22 N ATOM 657 CA ILE A 41 -1.929 -2.845 -5.747 1.00 14.11 C ATOM 658 C ILE A 41 -1.245 -1.552 -6.229 1.00 55.21 C ATOM 659 O ILE A 41 -1.181 -1.284 -7.430 1.00 72.52 O ATOM 660 CB ILE A 41 -3.222 -2.476 -4.969 1.00 21.25 C ATOM 661 CG1 ILE A 41 -3.921 -3.743 -4.443 1.00 10.34 C ATOM 662 CG2 ILE A 41 -4.174 -1.661 -5.844 1.00 30.40 C ATOM 663 CD1 ILE A 41 -4.368 -4.701 -5.530 1.00 54.01 C ATOM 0 H ILE A 41 -1.317 -3.737 -3.944 1.00 14.22 H new ATOM 0 HA ILE A 41 -2.193 -3.455 -6.611 1.00 14.11 H new ATOM 0 HB ILE A 41 -2.937 -1.861 -4.115 1.00 21.25 H new ATOM 0 HG12 ILE A 41 -3.242 -4.266 -3.769 1.00 10.34 H new ATOM 0 HG13 ILE A 41 -4.790 -3.448 -3.854 1.00 10.34 H new ATOM 0 HG21 ILE A 41 -5.071 -1.416 -5.275 1.00 30.40 H new ATOM 0 HG22 ILE A 41 -3.681 -0.741 -6.159 1.00 30.40 H new ATOM 0 HG23 ILE A 41 -4.450 -2.244 -6.723 1.00 30.40 H new ATOM 0 HD11 ILE A 41 -4.851 -5.567 -5.076 1.00 54.01 H new ATOM 0 HD12 ILE A 41 -5.073 -4.197 -6.191 1.00 54.01 H new ATOM 0 HD13 ILE A 41 -3.502 -5.029 -6.105 1.00 54.01 H new ATOM 675 N SER A 42 -0.715 -0.768 -5.287 1.00 3.31 N ATOM 676 CA SER A 42 -0.055 0.510 -5.620 1.00 42.20 C ATOM 677 C SER A 42 0.702 1.099 -4.418 1.00 34.22 C ATOM 678 O SER A 42 0.315 0.893 -3.265 1.00 34.32 O ATOM 679 CB SER A 42 -1.090 1.531 -6.122 1.00 4.11 C ATOM 680 OG SER A 42 -0.492 2.791 -6.401 1.00 74.35 O ATOM 0 H SER A 42 -0.726 -0.988 -4.291 1.00 3.31 H new ATOM 0 HA SER A 42 0.670 0.301 -6.406 1.00 42.20 H new ATOM 0 HB2 SER A 42 -1.571 1.149 -7.022 1.00 4.11 H new ATOM 0 HB3 SER A 42 -1.871 1.657 -5.372 1.00 4.11 H new ATOM 0 HG SER A 42 -1.039 3.506 -6.013 1.00 74.35 H new ATOM 686 N GLU A 43 1.784 1.833 -4.702 1.00 63.10 N ATOM 687 CA GLU A 43 2.567 2.524 -3.661 1.00 30.12 C ATOM 688 C GLU A 43 2.250 4.030 -3.648 1.00 34.32 C ATOM 689 O GLU A 43 2.376 4.706 -4.672 1.00 62.01 O ATOM 690 CB GLU A 43 4.073 2.330 -3.907 1.00 14.35 C ATOM 691 CG GLU A 43 4.529 0.877 -3.915 1.00 33.14 C ATOM 692 CD GLU A 43 5.995 0.731 -4.303 1.00 73.34 C ATOM 693 OE1 GLU A 43 6.317 0.929 -5.494 1.00 30.54 O ATOM 694 OE2 GLU A 43 6.830 0.423 -3.426 1.00 22.52 O ATOM 0 H GLU A 43 2.142 1.966 -5.648 1.00 63.10 H new ATOM 0 HA GLU A 43 2.295 2.093 -2.698 1.00 30.12 H new ATOM 0 HB2 GLU A 43 4.334 2.785 -4.863 1.00 14.35 H new ATOM 0 HB3 GLU A 43 4.626 2.867 -3.137 1.00 14.35 H new ATOM 0 HG2 GLU A 43 4.373 0.444 -2.927 1.00 33.14 H new ATOM 0 HG3 GLU A 43 3.913 0.309 -4.613 1.00 33.14 H new ATOM 701 N HIS A 44 1.853 4.554 -2.487 1.00 24.41 N ATOM 702 CA HIS A 44 1.525 5.987 -2.343 1.00 42.14 C ATOM 703 C HIS A 44 2.279 6.630 -1.167 1.00 53.32 C ATOM 704 O HIS A 44 2.559 5.971 -0.167 1.00 42.14 O ATOM 705 CB HIS A 44 0.014 6.176 -2.149 1.00 62.24 C ATOM 706 CG HIS A 44 -0.797 5.815 -3.354 1.00 42.14 C ATOM 707 ND1 HIS A 44 -1.190 6.739 -4.297 1.00 4.45 N ATOM 708 CD2 HIS A 44 -1.299 4.626 -3.766 1.00 15.10 C ATOM 709 CE1 HIS A 44 -1.894 6.140 -5.231 1.00 12.25 C ATOM 710 NE2 HIS A 44 -1.973 4.861 -4.938 1.00 75.02 N ATOM 0 H HIS A 44 1.749 4.013 -1.628 1.00 24.41 H new ATOM 0 HA HIS A 44 1.840 6.483 -3.261 1.00 42.14 H new ATOM 0 HB2 HIS A 44 -0.314 5.568 -1.306 1.00 62.24 H new ATOM 0 HB3 HIS A 44 -0.183 7.216 -1.888 1.00 62.24 H new ATOM 0 HD1 HIS A 44 -0.969 7.734 -4.274 1.00 4.45 H new ATOM 0 HD2 HIS A 44 -1.190 3.674 -3.267 1.00 15.10 H new ATOM 0 HE1 HIS A 44 -2.334 6.618 -6.094 1.00 12.25 H new ATOM 719 N PRO A 45 2.614 7.934 -1.270 1.00 5.23 N ATOM 720 CA PRO A 45 3.316 8.659 -0.197 1.00 71.44 C ATOM 721 C PRO A 45 2.418 8.979 1.018 1.00 72.55 C ATOM 722 O PRO A 45 2.917 9.220 2.119 1.00 70.14 O ATOM 723 CB PRO A 45 3.774 9.949 -0.890 1.00 3.03 C ATOM 724 CG PRO A 45 2.765 10.170 -1.967 1.00 11.35 C ATOM 725 CD PRO A 45 2.357 8.799 -2.443 1.00 43.11 C ATOM 0 HA PRO A 45 4.128 8.065 0.223 1.00 71.44 H new ATOM 0 HB2 PRO A 45 3.801 10.787 -0.193 1.00 3.03 H new ATOM 0 HB3 PRO A 45 4.778 9.844 -1.301 1.00 3.03 H new ATOM 0 HG2 PRO A 45 1.905 10.723 -1.589 1.00 11.35 H new ATOM 0 HG3 PRO A 45 3.187 10.756 -2.783 1.00 11.35 H new ATOM 0 HD2 PRO A 45 1.308 8.773 -2.739 1.00 43.11 H new ATOM 0 HD3 PRO A 45 2.940 8.485 -3.309 1.00 43.11 H new ATOM 733 N THR A 46 1.098 8.986 0.817 1.00 45.35 N ATOM 734 CA THR A 46 0.144 9.262 1.909 1.00 12.31 C ATOM 735 C THR A 46 -0.792 8.071 2.158 1.00 11.34 C ATOM 736 O THR A 46 -1.078 7.288 1.248 1.00 1.33 O ATOM 737 CB THR A 46 -0.736 10.502 1.609 1.00 4.03 C ATOM 738 OG1 THR A 46 -1.640 10.214 0.532 1.00 43.21 O ATOM 739 CG2 THR A 46 0.116 11.717 1.248 1.00 2.35 C ATOM 0 H THR A 46 0.660 8.805 -0.086 1.00 45.35 H new ATOM 0 HA THR A 46 0.753 9.449 2.793 1.00 12.31 H new ATOM 0 HB THR A 46 -1.300 10.736 2.512 1.00 4.03 H new ATOM 0 HG1 THR A 46 -1.148 10.210 -0.316 1.00 43.21 H new ATOM 0 HG21 THR A 46 -0.533 12.569 1.044 1.00 2.35 H new ATOM 0 HG22 THR A 46 0.779 11.957 2.080 1.00 2.35 H new ATOM 0 HG23 THR A 46 0.711 11.494 0.363 1.00 2.35 H new ATOM 747 N ALA A 47 -1.272 7.945 3.396 1.00 43.44 N ATOM 748 CA ALA A 47 -2.236 6.898 3.746 1.00 51.01 C ATOM 749 C ALA A 47 -3.598 7.144 3.078 1.00 60.22 C ATOM 750 O ALA A 47 -4.279 6.201 2.678 1.00 12.32 O ATOM 751 CB ALA A 47 -2.395 6.812 5.260 1.00 22.51 C ATOM 0 H ALA A 47 -1.010 8.553 4.172 1.00 43.44 H new ATOM 0 HA ALA A 47 -1.850 5.949 3.375 1.00 51.01 H new ATOM 0 HB1 ALA A 47 -3.114 6.031 5.507 1.00 22.51 H new ATOM 0 HB2 ALA A 47 -1.433 6.576 5.714 1.00 22.51 H new ATOM 0 HB3 ALA A 47 -2.753 7.768 5.643 1.00 22.51 H new ATOM 757 N GLN A 48 -3.978 8.417 2.948 1.00 51.04 N ATOM 758 CA GLN A 48 -5.264 8.799 2.339 1.00 64.24 C ATOM 759 C GLN A 48 -5.445 8.174 0.945 1.00 34.11 C ATOM 760 O GLN A 48 -6.488 7.584 0.648 1.00 64.52 O ATOM 761 CB GLN A 48 -5.374 10.331 2.249 1.00 23.22 C ATOM 762 CG GLN A 48 -6.645 10.835 1.563 1.00 22.02 C ATOM 763 CD GLN A 48 -7.919 10.414 2.273 1.00 23.35 C ATOM 764 OE1 GLN A 48 -8.414 11.106 3.157 1.00 62.43 O ATOM 765 NE2 GLN A 48 -8.462 9.276 1.895 1.00 22.34 N ATOM 0 H GLN A 48 -3.413 9.208 3.257 1.00 51.04 H new ATOM 0 HA GLN A 48 -6.058 8.415 2.979 1.00 64.24 H new ATOM 0 HB2 GLN A 48 -5.331 10.746 3.256 1.00 23.22 H new ATOM 0 HB3 GLN A 48 -4.508 10.714 1.709 1.00 23.22 H new ATOM 0 HG2 GLN A 48 -6.612 11.923 1.506 1.00 22.02 H new ATOM 0 HG3 GLN A 48 -6.668 10.463 0.539 1.00 22.02 H new ATOM 0 HE21 GLN A 48 -8.026 8.723 1.157 1.00 22.34 H new ATOM 0 HE22 GLN A 48 -9.319 8.947 2.340 1.00 22.34 H new ATOM 774 N GLU A 49 -4.426 8.309 0.097 1.00 25.52 N ATOM 775 CA GLU A 49 -4.451 7.734 -1.253 1.00 31.42 C ATOM 776 C GLU A 49 -4.644 6.207 -1.219 1.00 1.11 C ATOM 777 O GLU A 49 -5.426 5.647 -1.995 1.00 61.23 O ATOM 778 CB GLU A 49 -3.146 8.070 -1.985 1.00 4.33 C ATOM 779 CG GLU A 49 -2.927 9.560 -2.224 1.00 74.14 C ATOM 780 CD GLU A 49 -1.583 9.851 -2.868 1.00 71.13 C ATOM 781 OE1 GLU A 49 -1.453 9.649 -4.094 1.00 1.31 O ATOM 782 OE2 GLU A 49 -0.650 10.270 -2.153 1.00 34.40 O ATOM 0 H GLU A 49 -3.568 8.813 0.320 1.00 25.52 H new ATOM 0 HA GLU A 49 -5.298 8.169 -1.783 1.00 31.42 H new ATOM 0 HB2 GLU A 49 -2.308 7.679 -1.407 1.00 4.33 H new ATOM 0 HB3 GLU A 49 -3.139 7.555 -2.946 1.00 4.33 H new ATOM 0 HG2 GLU A 49 -3.723 9.944 -2.862 1.00 74.14 H new ATOM 0 HG3 GLU A 49 -2.995 10.091 -1.275 1.00 74.14 H new ATOM 789 N ALA A 50 -3.920 5.540 -0.318 1.00 13.52 N ATOM 790 CA ALA A 50 -4.011 4.081 -0.169 1.00 64.45 C ATOM 791 C ALA A 50 -5.385 3.647 0.373 1.00 11.13 C ATOM 792 O ALA A 50 -5.957 2.655 -0.082 1.00 14.01 O ATOM 793 CB ALA A 50 -2.891 3.578 0.734 1.00 12.30 C ATOM 0 H ALA A 50 -3.262 5.985 0.322 1.00 13.52 H new ATOM 0 HA ALA A 50 -3.899 3.635 -1.157 1.00 64.45 H new ATOM 0 HB1 ALA A 50 -2.966 2.496 0.839 1.00 12.30 H new ATOM 0 HB2 ALA A 50 -1.927 3.834 0.295 1.00 12.30 H new ATOM 0 HB3 ALA A 50 -2.978 4.044 1.715 1.00 12.30 H new ATOM 799 N MET A 51 -5.910 4.400 1.338 1.00 23.10 N ATOM 800 CA MET A 51 -7.235 4.122 1.904 1.00 24.34 C ATOM 801 C MET A 51 -8.333 4.299 0.845 1.00 3.45 C ATOM 802 O MET A 51 -9.250 3.484 0.744 1.00 11.55 O ATOM 803 CB MET A 51 -7.509 5.036 3.108 1.00 72.34 C ATOM 804 CG MET A 51 -6.584 4.793 4.295 1.00 1.20 C ATOM 805 SD MET A 51 -6.918 5.906 5.673 1.00 40.22 S ATOM 806 CE MET A 51 -5.737 5.315 6.887 1.00 73.10 C ATOM 0 H MET A 51 -5.440 5.208 1.746 1.00 23.10 H new ATOM 0 HA MET A 51 -7.246 3.085 2.240 1.00 24.34 H new ATOM 0 HB2 MET A 51 -7.412 6.075 2.792 1.00 72.34 H new ATOM 0 HB3 MET A 51 -8.541 4.896 3.430 1.00 72.34 H new ATOM 0 HG2 MET A 51 -6.693 3.762 4.631 1.00 1.20 H new ATOM 0 HG3 MET A 51 -5.549 4.916 3.976 1.00 1.20 H new ATOM 0 HE1 MET A 51 -6.237 5.183 7.847 1.00 73.10 H new ATOM 0 HE2 MET A 51 -5.324 4.361 6.559 1.00 73.10 H new ATOM 0 HE3 MET A 51 -4.931 6.041 6.995 1.00 73.10 H new ATOM 816 N ASP A 52 -8.227 5.371 0.057 1.00 73.11 N ATOM 817 CA ASP A 52 -9.141 5.610 -1.062 1.00 14.33 C ATOM 818 C ASP A 52 -9.158 4.404 -2.013 1.00 65.02 C ATOM 819 O ASP A 52 -10.218 3.875 -2.350 1.00 1.41 O ATOM 820 CB ASP A 52 -8.715 6.876 -1.817 1.00 31.14 C ATOM 821 CG ASP A 52 -9.594 7.170 -3.023 1.00 24.24 C ATOM 822 OD1 ASP A 52 -9.337 6.608 -4.109 1.00 12.22 O ATOM 823 OD2 ASP A 52 -10.538 7.971 -2.898 1.00 64.14 O ATOM 0 H ASP A 52 -7.514 6.091 0.174 1.00 73.11 H new ATOM 0 HA ASP A 52 -10.148 5.749 -0.669 1.00 14.33 H new ATOM 0 HB2 ASP A 52 -8.745 7.726 -1.136 1.00 31.14 H new ATOM 0 HB3 ASP A 52 -7.681 6.767 -2.145 1.00 31.14 H new ATOM 828 N ALA A 53 -7.970 3.969 -2.425 1.00 71.30 N ATOM 829 CA ALA A 53 -7.833 2.816 -3.318 1.00 45.22 C ATOM 830 C ALA A 53 -8.390 1.537 -2.675 1.00 52.31 C ATOM 831 O ALA A 53 -8.967 0.692 -3.357 1.00 35.01 O ATOM 832 CB ALA A 53 -6.369 2.625 -3.703 1.00 51.20 C ATOM 0 H ALA A 53 -7.085 4.397 -2.155 1.00 71.30 H new ATOM 0 HA ALA A 53 -8.416 3.014 -4.217 1.00 45.22 H new ATOM 0 HB1 ALA A 53 -6.277 1.766 -4.367 1.00 51.20 H new ATOM 0 HB2 ALA A 53 -6.007 3.518 -4.213 1.00 51.20 H new ATOM 0 HB3 ALA A 53 -5.776 2.455 -2.805 1.00 51.20 H new ATOM 838 N LYS A 54 -8.217 1.409 -1.359 1.00 30.02 N ATOM 839 CA LYS A 54 -8.711 0.243 -0.616 1.00 0.21 C ATOM 840 C LYS A 54 -10.249 0.156 -0.668 1.00 14.42 C ATOM 841 O LYS A 54 -10.809 -0.852 -1.104 1.00 50.43 O ATOM 842 CB LYS A 54 -8.216 0.305 0.838 1.00 44.45 C ATOM 843 CG LYS A 54 -8.503 -0.956 1.649 1.00 22.31 C ATOM 844 CD LYS A 54 -7.828 -0.911 3.017 1.00 3.10 C ATOM 845 CE LYS A 54 -8.032 -2.205 3.794 1.00 15.42 C ATOM 846 NZ LYS A 54 -9.466 -2.504 4.041 1.00 64.11 N ATOM 0 H LYS A 54 -7.737 2.100 -0.782 1.00 30.02 H new ATOM 0 HA LYS A 54 -8.318 -0.658 -1.086 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -7.141 0.487 0.837 1.00 44.45 H new ATOM 0 HB3 LYS A 54 -8.683 1.157 1.333 1.00 44.45 H new ATOM 0 HG2 LYS A 54 -9.579 -1.069 1.778 1.00 22.31 H new ATOM 0 HG3 LYS A 54 -8.154 -1.830 1.099 1.00 22.31 H new ATOM 0 HD2 LYS A 54 -6.761 -0.729 2.889 1.00 3.10 H new ATOM 0 HD3 LYS A 54 -8.228 -0.076 3.592 1.00 3.10 H new ATOM 0 HE2 LYS A 54 -7.583 -3.030 3.242 1.00 15.42 H new ATOM 0 HE3 LYS A 54 -7.509 -2.138 4.748 1.00 15.42 H new ATOM 0 HZ1 LYS A 54 -9.613 -2.685 5.054 1.00 64.11 H new ATOM 0 HZ2 LYS A 54 -10.046 -1.692 3.747 1.00 64.11 H new ATOM 0 HZ3 LYS A 54 -9.744 -3.344 3.495 1.00 64.11 H new ATOM 860 N LYS A 55 -10.931 1.224 -0.238 1.00 60.03 N ATOM 861 CA LYS A 55 -12.400 1.278 -0.322 1.00 52.31 C ATOM 862 C LYS A 55 -12.878 1.131 -1.779 1.00 42.11 C ATOM 863 O LYS A 55 -13.832 0.405 -2.066 1.00 32.41 O ATOM 864 CB LYS A 55 -12.957 2.592 0.259 1.00 21.41 C ATOM 865 CG LYS A 55 -13.081 2.626 1.785 1.00 1.31 C ATOM 866 CD LYS A 55 -11.777 3.004 2.483 1.00 53.42 C ATOM 867 CE LYS A 55 -11.983 3.179 3.986 1.00 62.23 C ATOM 868 NZ LYS A 55 -10.779 3.727 4.664 1.00 72.13 N ATOM 0 H LYS A 55 -10.498 2.054 0.167 1.00 60.03 H new ATOM 0 HA LYS A 55 -12.777 0.444 0.270 1.00 52.31 H new ATOM 0 HB2 LYS A 55 -12.312 3.413 -0.056 1.00 21.41 H new ATOM 0 HB3 LYS A 55 -13.940 2.775 -0.174 1.00 21.41 H new ATOM 0 HG2 LYS A 55 -13.856 3.339 2.065 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -13.405 1.648 2.139 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -11.029 2.232 2.304 1.00 53.42 H new ATOM 0 HD3 LYS A 55 -11.389 3.929 2.057 1.00 53.42 H new ATOM 0 HE2 LYS A 55 -12.828 3.845 4.159 1.00 62.23 H new ATOM 0 HE3 LYS A 55 -12.240 2.217 4.429 1.00 62.23 H new ATOM 0 HZ1 LYS A 55 -10.969 3.827 5.682 1.00 72.13 H new ATOM 0 HZ2 LYS A 55 -9.977 3.080 4.524 1.00 72.13 H new ATOM 0 HZ3 LYS A 55 -10.548 4.658 4.262 1.00 72.13 H new ATOM 882 N ARG A 56 -12.204 1.829 -2.689 1.00 14.40 N ATOM 883 CA ARG A 56 -12.566 1.819 -4.112 1.00 61.31 C ATOM 884 C ARG A 56 -12.354 0.428 -4.738 1.00 63.20 C ATOM 885 O ARG A 56 -13.063 0.036 -5.667 1.00 62.35 O ATOM 886 CB ARG A 56 -11.743 2.881 -4.855 1.00 64.51 C ATOM 887 CG ARG A 56 -12.294 3.254 -6.225 1.00 23.14 C ATOM 888 CD ARG A 56 -11.554 4.449 -6.815 1.00 41.25 C ATOM 889 NE ARG A 56 -11.510 5.583 -5.888 1.00 3.43 N ATOM 890 CZ ARG A 56 -12.458 6.475 -5.762 1.00 54.34 C ATOM 891 NH1 ARG A 56 -13.552 6.385 -6.446 1.00 53.14 N ATOM 892 NH2 ARG A 56 -12.311 7.453 -4.930 1.00 25.31 N ATOM 0 H ARG A 56 -11.398 2.414 -2.469 1.00 14.40 H new ATOM 0 HA ARG A 56 -13.626 2.055 -4.203 1.00 61.31 H new ATOM 0 HB2 ARG A 56 -11.691 3.780 -4.240 1.00 64.51 H new ATOM 0 HB3 ARG A 56 -10.723 2.516 -4.973 1.00 64.51 H new ATOM 0 HG2 ARG A 56 -12.207 2.401 -6.898 1.00 23.14 H new ATOM 0 HG3 ARG A 56 -13.356 3.487 -6.141 1.00 23.14 H new ATOM 0 HD2 ARG A 56 -10.537 4.153 -7.074 1.00 41.25 H new ATOM 0 HD3 ARG A 56 -12.042 4.756 -7.740 1.00 41.25 H new ATOM 0 HE ARG A 56 -10.683 5.684 -5.300 1.00 3.43 H new ATOM 0 HH11 ARG A 56 -13.685 5.610 -7.095 1.00 53.14 H new ATOM 0 HH12 ARG A 56 -14.282 7.089 -6.336 1.00 53.14 H new ATOM 0 HH21 ARG A 56 -11.458 7.527 -4.375 1.00 25.31 H new ATOM 0 HH22 ARG A 56 -13.048 8.151 -4.828 1.00 25.31 H new ATOM 906 N TYR A 57 -11.374 -0.308 -4.218 1.00 14.21 N ATOM 907 CA TYR A 57 -11.112 -1.687 -4.644 1.00 62.22 C ATOM 908 C TYR A 57 -12.258 -2.622 -4.218 1.00 22.31 C ATOM 909 O TYR A 57 -12.689 -3.488 -4.985 1.00 1.34 O ATOM 910 CB TYR A 57 -9.777 -2.159 -4.042 1.00 51.41 C ATOM 911 CG TYR A 57 -9.445 -3.621 -4.284 1.00 71.32 C ATOM 912 CD1 TYR A 57 -9.019 -4.062 -5.533 1.00 61.44 C ATOM 913 CD2 TYR A 57 -9.546 -4.557 -3.257 1.00 11.31 C ATOM 914 CE1 TYR A 57 -8.706 -5.389 -5.750 1.00 11.10 C ATOM 915 CE2 TYR A 57 -9.236 -5.885 -3.470 1.00 23.50 C ATOM 916 CZ TYR A 57 -8.816 -6.296 -4.716 1.00 35.10 C ATOM 917 OH TYR A 57 -8.507 -7.619 -4.930 1.00 10.52 O ATOM 0 H TYR A 57 -10.741 0.029 -3.493 1.00 14.21 H new ATOM 0 HA TYR A 57 -11.049 -1.716 -5.732 1.00 62.22 H new ATOM 0 HB2 TYR A 57 -8.974 -1.547 -4.453 1.00 51.41 H new ATOM 0 HB3 TYR A 57 -9.797 -1.980 -2.967 1.00 51.41 H new ATOM 0 HD1 TYR A 57 -8.932 -3.355 -6.345 1.00 61.44 H new ATOM 0 HD2 TYR A 57 -9.872 -4.238 -2.278 1.00 11.31 H new ATOM 0 HE1 TYR A 57 -8.376 -5.716 -6.725 1.00 11.10 H new ATOM 0 HE2 TYR A 57 -9.322 -6.598 -2.664 1.00 23.50 H new ATOM 0 HH TYR A 57 -8.637 -8.124 -4.100 1.00 10.52 H new ATOM 927 N GLU A 58 -12.746 -2.431 -2.992 1.00 23.31 N ATOM 928 CA GLU A 58 -13.847 -3.241 -2.455 1.00 55.04 C ATOM 929 C GLU A 58 -15.221 -2.813 -3.002 1.00 1.04 C ATOM 930 O GLU A 58 -16.221 -3.494 -2.769 1.00 73.44 O ATOM 931 CB GLU A 58 -13.852 -3.182 -0.920 1.00 12.11 C ATOM 932 CG GLU A 58 -12.712 -3.960 -0.267 1.00 21.50 C ATOM 933 CD GLU A 58 -12.761 -5.450 -0.587 1.00 43.24 C ATOM 934 OE1 GLU A 58 -13.765 -6.111 -0.220 1.00 52.34 O ATOM 935 OE2 GLU A 58 -11.810 -5.963 -1.206 1.00 21.33 O ATOM 0 H GLU A 58 -12.397 -1.721 -2.348 1.00 23.31 H new ATOM 0 HA GLU A 58 -13.675 -4.266 -2.784 1.00 55.04 H new ATOM 0 HB2 GLU A 58 -13.794 -2.140 -0.606 1.00 12.11 H new ATOM 0 HB3 GLU A 58 -14.802 -3.573 -0.554 1.00 12.11 H new ATOM 0 HG2 GLU A 58 -11.759 -3.551 -0.603 1.00 21.50 H new ATOM 0 HG3 GLU A 58 -12.755 -3.822 0.813 1.00 21.50 H new ATOM 942 N ASP A 59 -15.275 -1.692 -3.725 1.00 70.23 N ATOM 943 CA ASP A 59 -16.533 -1.209 -4.309 1.00 24.54 C ATOM 944 C ASP A 59 -17.170 -2.278 -5.226 1.00 14.31 C ATOM 945 O ASP A 59 -16.599 -2.656 -6.257 1.00 12.45 O ATOM 946 CB ASP A 59 -16.284 0.094 -5.080 1.00 12.30 C ATOM 947 CG ASP A 59 -17.559 0.694 -5.654 1.00 75.21 C ATOM 948 OD1 ASP A 59 -18.430 1.118 -4.862 1.00 23.44 O ATOM 949 OD2 ASP A 59 -17.688 0.764 -6.893 1.00 0.33 O ATOM 0 H ASP A 59 -14.466 -1.102 -3.921 1.00 70.23 H new ATOM 0 HA ASP A 59 -17.236 -1.011 -3.500 1.00 24.54 H new ATOM 0 HB2 ASP A 59 -15.814 0.819 -4.416 1.00 12.30 H new ATOM 0 HB3 ASP A 59 -15.581 -0.098 -5.891 1.00 12.30 H new