USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=15 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 83:sc= 1.35 USER MOD Set 1.2: A 44 HIS : no HE2:sc= 0.265 K(o=1.6,f=-5.7!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 43:sc= 0.267 USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0644) USER MOD Single : A 20 LYS NZ :NH3+ -166:sc= -0.0223 (180deg=-0.23) USER MOD Single : A 23 GLN : amide:sc= -0.386 X(o=-0.39,f=-0.17) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0.903 K(o=0.9,f=-8.9!) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 166:sc= -0.0127 (180deg=-0.171) USER MOD Single : A 39 SER OG : rot 79:sc= 0.578 USER MOD Single : A 46 THR OG1 : rot -101:sc= 0.693 USER MOD Single : A 48 GLN : amide:sc= -0.11 X(o=-0.11,f=-0.063) USER MOD Single : A 51 MET CE :methyl 163:sc= 0 (180deg=-0.129) USER MOD Single : A 54 LYS NZ :NH3+ 172:sc= 2.35 (180deg=1.97) 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 -10.551 -7.998 1.229 1.00 22.04 N ATOM 158 CA GLU A 10 -10.034 -7.121 2.283 1.00 22.51 C ATOM 159 C GLU A 10 -8.597 -6.681 1.961 1.00 21.55 C ATOM 160 O GLU A 10 -7.665 -7.488 1.996 1.00 2.10 O ATOM 161 CB GLU A 10 -10.081 -7.843 3.641 1.00 5.04 C ATOM 162 CG GLU A 10 -9.544 -7.023 4.815 1.00 61.22 C ATOM 163 CD GLU A 10 -10.374 -5.781 5.111 1.00 1.13 C ATOM 164 OE1 GLU A 10 -11.485 -5.919 5.668 1.00 61.13 O ATOM 165 OE2 GLU A 10 -9.920 -4.662 4.795 1.00 54.32 O ATOM 0 HA GLU A 10 -10.662 -6.232 2.336 1.00 22.51 H new ATOM 0 HB2 GLU A 10 -11.112 -8.125 3.853 1.00 5.04 H new ATOM 0 HB3 GLU A 10 -9.507 -8.767 3.567 1.00 5.04 H new ATOM 0 HG2 GLU A 10 -9.514 -7.652 5.705 1.00 61.22 H new ATOM 0 HG3 GLU A 10 -8.518 -6.724 4.601 1.00 61.22 H new ATOM 172 N ALA A 11 -8.428 -5.407 1.620 1.00 65.42 N ATOM 173 CA ALA A 11 -7.103 -4.858 1.315 1.00 53.11 C ATOM 174 C ALA A 11 -6.469 -4.233 2.567 1.00 13.24 C ATOM 175 O ALA A 11 -7.169 -3.803 3.482 1.00 74.13 O ATOM 176 CB ALA A 11 -7.203 -3.828 0.190 1.00 31.32 C ATOM 0 H ALA A 11 -9.190 -4.732 1.547 1.00 65.42 H new ATOM 0 HA ALA A 11 -6.460 -5.674 0.984 1.00 53.11 H new ATOM 0 HB1 ALA A 11 -6.212 -3.428 -0.026 1.00 31.32 H new ATOM 0 HB2 ALA A 11 -7.606 -4.304 -0.704 1.00 31.32 H new ATOM 0 HB3 ALA A 11 -7.862 -3.016 0.497 1.00 31.32 H new ATOM 182 N TYR A 12 -5.147 -4.184 2.615 1.00 72.41 N ATOM 183 CA TYR A 12 -4.444 -3.620 3.775 1.00 31.44 C ATOM 184 C TYR A 12 -3.216 -2.806 3.349 1.00 20.52 C ATOM 185 O TYR A 12 -2.690 -2.974 2.248 1.00 35.03 O ATOM 186 CB TYR A 12 -4.032 -4.743 4.746 1.00 61.51 C ATOM 187 CG TYR A 12 -3.193 -5.838 4.105 1.00 30.40 C ATOM 188 CD1 TYR A 12 -1.806 -5.741 4.044 1.00 74.54 C ATOM 189 CD2 TYR A 12 -3.791 -6.971 3.560 1.00 13.03 C ATOM 190 CE1 TYR A 12 -1.044 -6.738 3.463 1.00 44.03 C ATOM 191 CE2 TYR A 12 -3.034 -7.972 2.980 1.00 13.43 C ATOM 192 CZ TYR A 12 -1.662 -7.850 2.933 1.00 53.15 C ATOM 193 OH TYR A 12 -0.901 -8.843 2.355 1.00 33.33 O ATOM 0 H TYR A 12 -4.535 -4.524 1.873 1.00 72.41 H new ATOM 0 HA TYR A 12 -5.130 -2.943 4.284 1.00 31.44 H new ATOM 0 HB2 TYR A 12 -3.471 -4.307 5.573 1.00 61.51 H new ATOM 0 HB3 TYR A 12 -4.931 -5.190 5.171 1.00 61.51 H new ATOM 0 HD1 TYR A 12 -1.316 -4.872 4.458 1.00 74.54 H new ATOM 0 HD2 TYR A 12 -4.866 -7.070 3.591 1.00 13.03 H new ATOM 0 HE1 TYR A 12 0.031 -6.646 3.425 1.00 44.03 H new ATOM 0 HE2 TYR A 12 -3.516 -8.845 2.566 1.00 13.43 H new ATOM 0 HH TYR A 12 -1.488 -9.558 2.031 1.00 33.33 H new ATOM 203 N ILE A 13 -2.767 -1.923 4.236 1.00 12.31 N ATOM 204 CA ILE A 13 -1.614 -1.058 3.966 1.00 2.41 C ATOM 205 C ILE A 13 -0.332 -1.605 4.621 1.00 2.21 C ATOM 206 O ILE A 13 -0.360 -2.075 5.758 1.00 12.14 O ATOM 207 CB ILE A 13 -1.883 0.378 4.486 1.00 63.12 C ATOM 208 CG1 ILE A 13 -3.174 0.936 3.863 1.00 22.04 C ATOM 209 CG2 ILE A 13 -0.696 1.297 4.191 1.00 65.53 C ATOM 210 CD1 ILE A 13 -3.594 2.287 4.414 1.00 55.01 C ATOM 0 H ILE A 13 -3.185 -1.784 5.156 1.00 12.31 H new ATOM 0 HA ILE A 13 -1.469 -1.036 2.886 1.00 2.41 H new ATOM 0 HB ILE A 13 -2.011 0.335 5.568 1.00 63.12 H new ATOM 0 HG12 ILE A 13 -3.037 1.022 2.785 1.00 22.04 H new ATOM 0 HG13 ILE A 13 -3.981 0.222 4.026 1.00 22.04 H new ATOM 0 HG21 ILE A 13 -0.909 2.298 4.565 1.00 65.53 H new ATOM 0 HG22 ILE A 13 0.196 0.908 4.682 1.00 65.53 H new ATOM 0 HG23 ILE A 13 -0.528 1.340 3.115 1.00 65.53 H new ATOM 0 HD11 ILE A 13 -4.512 2.610 3.924 1.00 55.01 H new ATOM 0 HD12 ILE A 13 -3.765 2.205 5.487 1.00 55.01 H new ATOM 0 HD13 ILE A 13 -2.806 3.017 4.227 1.00 55.01 H new ATOM 222 N VAL A 14 0.784 -1.549 3.891 1.00 75.43 N ATOM 223 CA VAL A 14 2.093 -1.967 4.415 1.00 62.20 C ATOM 224 C VAL A 14 3.092 -0.795 4.387 1.00 4.42 C ATOM 225 O VAL A 14 3.373 -0.239 3.327 1.00 74.04 O ATOM 226 CB VAL A 14 2.679 -3.150 3.594 1.00 10.30 C ATOM 227 CG1 VAL A 14 4.031 -3.597 4.156 1.00 25.35 C ATOM 228 CG2 VAL A 14 1.697 -4.321 3.551 1.00 74.00 C ATOM 0 H VAL A 14 0.810 -1.216 2.927 1.00 75.43 H new ATOM 0 HA VAL A 14 1.939 -2.291 5.444 1.00 62.20 H new ATOM 0 HB VAL A 14 2.839 -2.801 2.574 1.00 10.30 H new ATOM 0 HG11 VAL A 14 4.416 -4.426 3.562 1.00 25.35 H new ATOM 0 HG12 VAL A 14 4.734 -2.765 4.117 1.00 25.35 H new ATOM 0 HG13 VAL A 14 3.907 -3.919 5.190 1.00 25.35 H new ATOM 0 HG21 VAL A 14 2.129 -5.137 2.971 1.00 74.00 H new ATOM 0 HG22 VAL A 14 1.495 -4.664 4.566 1.00 74.00 H new ATOM 0 HG23 VAL A 14 0.766 -3.998 3.085 1.00 74.00 H new ATOM 238 N THR A 15 3.630 -0.428 5.546 1.00 3.30 N ATOM 239 CA THR A 15 4.577 0.695 5.637 1.00 25.13 C ATOM 240 C THR A 15 6.028 0.262 5.376 1.00 45.35 C ATOM 241 O THR A 15 6.625 -0.467 6.167 1.00 34.11 O ATOM 242 CB THR A 15 4.507 1.379 7.026 1.00 5.14 C ATOM 243 OG1 THR A 15 4.639 0.396 8.073 1.00 31.14 O ATOM 244 CG2 THR A 15 3.197 2.141 7.197 1.00 20.30 C ATOM 0 H THR A 15 3.432 -0.885 6.436 1.00 3.30 H new ATOM 0 HA THR A 15 4.278 1.400 4.861 1.00 25.13 H new ATOM 0 HB THR A 15 5.331 2.090 7.092 1.00 5.14 H new ATOM 0 HG1 THR A 15 5.348 -0.239 7.838 1.00 31.14 H new ATOM 0 HG21 THR A 15 3.175 2.611 8.180 1.00 20.30 H new ATOM 0 HG22 THR A 15 3.119 2.908 6.427 1.00 20.30 H new ATOM 0 HG23 THR A 15 2.359 1.449 7.107 1.00 20.30 H new ATOM 252 N ILE A 16 6.593 0.729 4.260 1.00 71.40 N ATOM 253 CA ILE A 16 8.004 0.487 3.935 1.00 0.10 C ATOM 254 C ILE A 16 8.794 1.804 3.952 1.00 43.02 C ATOM 255 O ILE A 16 8.220 2.881 4.141 1.00 51.03 O ATOM 256 CB ILE A 16 8.176 -0.187 2.547 1.00 12.32 C ATOM 257 CG1 ILE A 16 7.742 0.763 1.418 1.00 54.13 C ATOM 258 CG2 ILE A 16 7.385 -1.497 2.484 1.00 4.21 C ATOM 259 CD1 ILE A 16 7.982 0.208 0.028 1.00 63.10 C ATOM 0 H ILE A 16 6.093 1.280 3.562 1.00 71.40 H new ATOM 0 HA ILE A 16 8.391 -0.190 4.697 1.00 0.10 H new ATOM 0 HB ILE A 16 9.233 -0.415 2.409 1.00 12.32 H new ATOM 0 HG12 ILE A 16 6.681 0.987 1.532 1.00 54.13 H new ATOM 0 HG13 ILE A 16 8.280 1.705 1.521 1.00 54.13 H new ATOM 0 HG21 ILE A 16 7.517 -1.955 1.504 1.00 4.21 H new ATOM 0 HG22 ILE A 16 7.747 -2.178 3.255 1.00 4.21 H new ATOM 0 HG23 ILE A 16 6.327 -1.292 2.648 1.00 4.21 H new ATOM 0 HD11 ILE A 16 7.651 0.933 -0.715 1.00 63.10 H new ATOM 0 HD12 ILE A 16 9.045 0.010 -0.106 1.00 63.10 H new ATOM 0 HD13 ILE A 16 7.422 -0.719 -0.095 1.00 63.10 H new ATOM 271 N GLU A 17 10.108 1.721 3.757 1.00 74.31 N ATOM 272 CA GLU A 17 10.967 2.913 3.747 1.00 22.41 C ATOM 273 C GLU A 17 12.019 2.838 2.629 1.00 65.45 C ATOM 274 O GLU A 17 12.733 1.845 2.493 1.00 4.44 O ATOM 275 CB GLU A 17 11.644 3.083 5.117 1.00 10.42 C ATOM 276 CG GLU A 17 12.493 1.888 5.540 1.00 24.21 C ATOM 277 CD GLU A 17 13.032 2.019 6.955 1.00 10.24 C ATOM 278 OE1 GLU A 17 14.036 2.732 7.155 1.00 53.11 O ATOM 279 OE2 GLU A 17 12.454 1.399 7.880 1.00 33.50 O ATOM 0 H GLU A 17 10.605 0.844 3.603 1.00 74.31 H new ATOM 0 HA GLU A 17 10.340 3.783 3.549 1.00 22.41 H new ATOM 0 HB2 GLU A 17 12.273 3.973 5.092 1.00 10.42 H new ATOM 0 HB3 GLU A 17 10.877 3.256 5.871 1.00 10.42 H new ATOM 0 HG2 GLU A 17 11.895 0.979 5.467 1.00 24.21 H new ATOM 0 HG3 GLU A 17 13.327 1.778 4.847 1.00 24.21 H new ATOM 286 N LYS A 18 12.100 3.889 1.818 1.00 4.45 N ATOM 287 CA LYS A 18 13.058 3.939 0.700 1.00 45.14 C ATOM 288 C LYS A 18 14.100 5.056 0.897 1.00 51.53 C ATOM 289 O LYS A 18 13.872 5.997 1.653 1.00 51.54 O ATOM 290 CB LYS A 18 12.309 4.150 -0.625 1.00 21.22 C ATOM 291 CG LYS A 18 11.350 3.017 -0.988 1.00 22.53 C ATOM 292 CD LYS A 18 10.579 3.325 -2.270 1.00 11.33 C ATOM 293 CE LYS A 18 9.639 2.189 -2.659 1.00 50.51 C ATOM 294 NZ LYS A 18 10.374 0.956 -3.042 1.00 63.43 N ATOM 0 H LYS A 18 11.517 4.721 1.908 1.00 4.45 H new ATOM 0 HA LYS A 18 13.588 2.987 0.672 1.00 45.14 H new ATOM 0 HB2 LYS A 18 11.747 5.082 -0.568 1.00 21.22 H new ATOM 0 HB3 LYS A 18 13.038 4.266 -1.427 1.00 21.22 H new ATOM 0 HG2 LYS A 18 11.911 2.091 -1.113 1.00 22.53 H new ATOM 0 HG3 LYS A 18 10.648 2.857 -0.170 1.00 22.53 H new ATOM 0 HD2 LYS A 18 10.004 4.241 -2.136 1.00 11.33 H new ATOM 0 HD3 LYS A 18 11.283 3.507 -3.082 1.00 11.33 H new ATOM 0 HE2 LYS A 18 8.974 1.968 -1.824 1.00 50.51 H new ATOM 0 HE3 LYS A 18 9.011 2.508 -3.491 1.00 50.51 H new ATOM 0 HZ1 LYS A 18 9.708 0.265 -3.442 1.00 63.43 H new ATOM 0 HZ2 LYS A 18 11.098 1.190 -3.751 1.00 63.43 H new ATOM 0 HZ3 LYS A 18 10.831 0.549 -2.201 1.00 63.43 H new ATOM 308 N GLY A 19 15.235 4.949 0.201 1.00 42.53 N ATOM 309 CA GLY A 19 16.281 5.970 0.290 1.00 63.15 C ATOM 310 C GLY A 19 17.444 5.586 1.208 1.00 33.40 C ATOM 311 O GLY A 19 17.727 4.403 1.415 1.00 23.30 O ATOM 0 H GLY A 19 15.452 4.173 -0.425 1.00 42.53 H new ATOM 0 HA2 GLY A 19 16.669 6.167 -0.709 1.00 63.15 H new ATOM 0 HA3 GLY A 19 15.839 6.899 0.649 1.00 63.15 H new ATOM 315 N LYS A 20 18.119 6.594 1.759 1.00 32.22 N ATOM 316 CA LYS A 20 19.306 6.379 2.596 1.00 52.23 C ATOM 317 C LYS A 20 18.914 5.971 4.028 1.00 60.43 C ATOM 318 O LYS A 20 17.820 6.286 4.481 1.00 73.44 O ATOM 319 CB LYS A 20 20.153 7.660 2.636 1.00 24.23 C ATOM 320 CG LYS A 20 20.630 8.125 1.263 1.00 13.32 C ATOM 321 CD LYS A 20 21.447 9.412 1.345 1.00 21.01 C ATOM 322 CE LYS A 20 21.944 9.860 -0.026 1.00 35.11 C ATOM 323 NZ LYS A 20 22.789 8.827 -0.685 1.00 21.52 N ATOM 0 H LYS A 20 17.864 7.575 1.642 1.00 32.22 H new ATOM 0 HA LYS A 20 19.887 5.567 2.158 1.00 52.23 H new ATOM 0 HB2 LYS A 20 19.569 8.457 3.097 1.00 24.23 H new ATOM 0 HB3 LYS A 20 21.021 7.491 3.274 1.00 24.23 H new ATOM 0 HG2 LYS A 20 21.234 7.341 0.805 1.00 13.32 H new ATOM 0 HG3 LYS A 20 19.768 8.284 0.615 1.00 13.32 H new ATOM 0 HD2 LYS A 20 20.838 10.201 1.786 1.00 21.01 H new ATOM 0 HD3 LYS A 20 22.299 9.259 2.008 1.00 21.01 H new ATOM 0 HE2 LYS A 20 21.090 10.088 -0.663 1.00 35.11 H new ATOM 0 HE3 LYS A 20 22.517 10.781 0.081 1.00 35.11 H new ATOM 0 HZ1 LYS A 20 23.293 9.252 -1.489 1.00 21.52 H new ATOM 0 HZ2 LYS A 20 23.479 8.455 -0.001 1.00 21.52 H new ATOM 0 HZ3 LYS A 20 22.186 8.051 -1.025 1.00 21.52 H new ATOM 337 N PRO A 21 19.804 5.267 4.764 1.00 31.14 N ATOM 338 CA PRO A 21 19.524 4.837 6.151 1.00 70.03 C ATOM 339 C PRO A 21 19.083 5.999 7.065 1.00 3.25 C ATOM 340 O PRO A 21 18.221 5.834 7.935 1.00 1.22 O ATOM 341 CB PRO A 21 20.868 4.243 6.627 1.00 24.02 C ATOM 342 CG PRO A 21 21.883 4.686 5.618 1.00 3.24 C ATOM 343 CD PRO A 21 21.138 4.826 4.321 1.00 13.23 C ATOM 0 HA PRO A 21 18.695 4.130 6.191 1.00 70.03 H new ATOM 0 HB2 PRO A 21 21.124 4.601 7.624 1.00 24.02 H new ATOM 0 HB3 PRO A 21 20.819 3.156 6.682 1.00 24.02 H new ATOM 0 HG2 PRO A 21 22.339 5.632 5.911 1.00 3.24 H new ATOM 0 HG3 PRO A 21 22.689 3.958 5.529 1.00 3.24 H new ATOM 0 HD2 PRO A 21 21.607 5.555 3.660 1.00 13.23 H new ATOM 0 HD3 PRO A 21 21.093 3.884 3.775 1.00 13.23 H new ATOM 351 N GLY A 22 19.689 7.167 6.870 1.00 22.44 N ATOM 352 CA GLY A 22 19.291 8.356 7.615 1.00 74.14 C ATOM 353 C GLY A 22 18.109 9.081 6.976 1.00 53.43 C ATOM 354 O GLY A 22 17.147 9.443 7.656 1.00 62.51 O ATOM 0 H GLY A 22 20.451 7.315 6.208 1.00 22.44 H new ATOM 0 HA2 GLY A 22 19.030 8.071 8.634 1.00 74.14 H new ATOM 0 HA3 GLY A 22 20.138 9.039 7.682 1.00 74.14 H new ATOM 358 N GLN A 23 18.189 9.307 5.665 1.00 11.35 N ATOM 359 CA GLN A 23 17.110 9.968 4.922 1.00 23.54 C ATOM 360 C GLN A 23 16.223 8.952 4.184 1.00 24.12 C ATOM 361 O GLN A 23 16.427 8.665 3.001 1.00 42.11 O ATOM 362 CB GLN A 23 17.689 10.993 3.933 1.00 12.03 C ATOM 363 CG GLN A 23 18.371 12.179 4.607 1.00 34.00 C ATOM 364 CD GLN A 23 17.427 12.953 5.514 1.00 45.23 C ATOM 365 OE1 GLN A 23 16.755 13.890 5.088 1.00 65.54 O ATOM 366 NE2 GLN A 23 17.366 12.568 6.770 1.00 3.11 N ATOM 0 H GLN A 23 18.990 9.042 5.092 1.00 11.35 H new ATOM 0 HA GLN A 23 16.483 10.489 5.645 1.00 23.54 H new ATOM 0 HB2 GLN A 23 18.408 10.493 3.284 1.00 12.03 H new ATOM 0 HB3 GLN A 23 16.886 11.362 3.294 1.00 12.03 H new ATOM 0 HG2 GLN A 23 19.220 11.823 5.190 1.00 34.00 H new ATOM 0 HG3 GLN A 23 18.767 12.849 3.844 1.00 34.00 H new ATOM 0 HE21 GLN A 23 17.937 11.786 7.092 1.00 3.11 H new ATOM 0 HE22 GLN A 23 16.748 13.051 7.422 1.00 3.11 H new ATOM 375 N THR A 24 15.262 8.389 4.910 1.00 33.05 N ATOM 376 CA THR A 24 14.275 7.472 4.326 1.00 50.02 C ATOM 377 C THR A 24 12.949 8.184 4.040 1.00 22.00 C ATOM 378 O THR A 24 12.633 9.209 4.647 1.00 32.41 O ATOM 379 CB THR A 24 13.980 6.263 5.253 1.00 32.54 C ATOM 380 OG1 THR A 24 13.502 6.717 6.527 1.00 23.10 O ATOM 381 CG2 THR A 24 15.219 5.400 5.453 1.00 74.11 C ATOM 0 H THR A 24 15.141 8.550 5.910 1.00 33.05 H new ATOM 0 HA THR A 24 14.716 7.115 3.395 1.00 50.02 H new ATOM 0 HB THR A 24 13.213 5.658 4.770 1.00 32.54 H new ATOM 0 HG1 THR A 24 13.318 5.945 7.102 1.00 23.10 H new ATOM 0 HG21 THR A 24 14.977 4.562 6.107 1.00 74.11 H new ATOM 0 HG22 THR A 24 15.558 5.021 4.489 1.00 74.11 H new ATOM 0 HG23 THR A 24 16.010 5.998 5.906 1.00 74.11 H new ATOM 389 N VAL A 25 12.186 7.641 3.100 1.00 23.50 N ATOM 390 CA VAL A 25 10.841 8.135 2.793 1.00 4.34 C ATOM 391 C VAL A 25 9.794 7.047 3.088 1.00 23.33 C ATOM 392 O VAL A 25 9.931 5.906 2.629 1.00 51.44 O ATOM 393 CB VAL A 25 10.727 8.565 1.304 1.00 63.34 C ATOM 394 CG1 VAL A 25 9.344 9.139 1.005 1.00 0.41 C ATOM 395 CG2 VAL A 25 11.827 9.568 0.943 1.00 54.51 C ATOM 0 H VAL A 25 12.477 6.848 2.528 1.00 23.50 H new ATOM 0 HA VAL A 25 10.655 9.004 3.424 1.00 4.34 H new ATOM 0 HB VAL A 25 10.861 7.678 0.685 1.00 63.34 H new ATOM 0 HG11 VAL A 25 9.291 9.432 -0.043 1.00 0.41 H new ATOM 0 HG12 VAL A 25 8.585 8.384 1.210 1.00 0.41 H new ATOM 0 HG13 VAL A 25 9.168 10.011 1.635 1.00 0.41 H new ATOM 0 HG21 VAL A 25 11.728 9.855 -0.104 1.00 54.51 H new ATOM 0 HG22 VAL A 25 11.733 10.453 1.573 1.00 54.51 H new ATOM 0 HG23 VAL A 25 12.803 9.110 1.103 1.00 54.51 H new ATOM 405 N THR A 26 8.767 7.392 3.864 1.00 62.22 N ATOM 406 CA THR A 26 7.709 6.434 4.214 1.00 34.03 C ATOM 407 C THR A 26 6.770 6.179 3.030 1.00 31.40 C ATOM 408 O THR A 26 6.068 7.081 2.579 1.00 23.42 O ATOM 409 CB THR A 26 6.863 6.921 5.419 1.00 44.13 C ATOM 410 OG1 THR A 26 7.711 7.235 6.535 1.00 35.52 O ATOM 411 CG2 THR A 26 5.846 5.864 5.843 1.00 44.11 C ATOM 0 H THR A 26 8.642 8.322 4.263 1.00 62.22 H new ATOM 0 HA THR A 26 8.217 5.508 4.485 1.00 34.03 H new ATOM 0 HB THR A 26 6.329 7.817 5.103 1.00 44.13 H new ATOM 0 HG1 THR A 26 7.162 7.542 7.287 1.00 35.52 H new ATOM 0 HG21 THR A 26 5.268 6.234 6.690 1.00 44.11 H new ATOM 0 HG22 THR A 26 5.175 5.650 5.011 1.00 44.11 H new ATOM 0 HG23 THR A 26 6.368 4.952 6.131 1.00 44.11 H new ATOM 419 N TRP A 27 6.763 4.946 2.534 1.00 60.25 N ATOM 420 CA TRP A 27 5.870 4.559 1.436 1.00 35.12 C ATOM 421 C TRP A 27 4.826 3.540 1.902 1.00 65.21 C ATOM 422 O TRP A 27 5.155 2.539 2.543 1.00 2.44 O ATOM 423 CB TRP A 27 6.677 3.994 0.257 1.00 33.32 C ATOM 424 CG TRP A 27 7.338 5.055 -0.572 1.00 21.50 C ATOM 425 CD1 TRP A 27 8.555 5.635 -0.359 1.00 23.34 C ATOM 426 CD2 TRP A 27 6.801 5.666 -1.751 1.00 31.30 C ATOM 427 NE1 TRP A 27 8.812 6.562 -1.339 1.00 14.12 N ATOM 428 CE2 TRP A 27 7.749 6.600 -2.203 1.00 23.43 C ATOM 429 CE3 TRP A 27 5.614 5.505 -2.468 1.00 24.02 C ATOM 430 CZ2 TRP A 27 7.540 7.380 -3.336 1.00 13.04 C ATOM 431 CZ3 TRP A 27 5.406 6.279 -3.592 1.00 31.32 C ATOM 432 CH2 TRP A 27 6.367 7.203 -4.021 1.00 32.21 C ATOM 0 H TRP A 27 7.364 4.194 2.872 1.00 60.25 H new ATOM 0 HA TRP A 27 5.344 5.454 1.104 1.00 35.12 H new ATOM 0 HB2 TRP A 27 7.439 3.314 0.639 1.00 33.32 H new ATOM 0 HB3 TRP A 27 6.015 3.406 -0.379 1.00 33.32 H new ATOM 0 HD1 TRP A 27 9.218 5.399 0.460 1.00 23.34 H new ATOM 0 HE1 TRP A 27 9.656 7.130 -1.412 1.00 14.12 H new ATOM 0 HE3 TRP A 27 4.872 4.788 -2.149 1.00 24.02 H new ATOM 0 HZ2 TRP A 27 8.276 8.099 -3.664 1.00 13.04 H new ATOM 0 HZ3 TRP A 27 4.487 6.170 -4.149 1.00 31.32 H new ATOM 0 HH2 TRP A 27 6.180 7.788 -4.910 1.00 32.21 H new ATOM 443 N TYR A 28 3.566 3.803 1.575 1.00 14.02 N ATOM 444 CA TYR A 28 2.465 2.924 1.966 1.00 14.24 C ATOM 445 C TYR A 28 2.038 2.028 0.792 1.00 22.50 C ATOM 446 O TYR A 28 1.526 2.512 -0.219 1.00 74.01 O ATOM 447 CB TYR A 28 1.272 3.769 2.443 1.00 40.10 C ATOM 448 CG TYR A 28 1.603 4.720 3.585 1.00 71.21 C ATOM 449 CD1 TYR A 28 2.218 5.944 3.339 1.00 4.24 C ATOM 450 CD2 TYR A 28 1.309 4.393 4.907 1.00 64.12 C ATOM 451 CE1 TYR A 28 2.524 6.811 4.369 1.00 40.32 C ATOM 452 CE2 TYR A 28 1.612 5.258 5.942 1.00 54.33 C ATOM 453 CZ TYR A 28 2.221 6.464 5.668 1.00 21.42 C ATOM 454 OH TYR A 28 2.529 7.329 6.697 1.00 2.51 O ATOM 0 H TYR A 28 3.278 4.621 1.038 1.00 14.02 H new ATOM 0 HA TYR A 28 2.804 2.283 2.780 1.00 14.24 H new ATOM 0 HB2 TYR A 28 0.890 4.347 1.602 1.00 40.10 H new ATOM 0 HB3 TYR A 28 0.471 3.101 2.761 1.00 40.10 H new ATOM 0 HD1 TYR A 28 2.460 6.221 2.324 1.00 4.24 H new ATOM 0 HD2 TYR A 28 0.836 3.447 5.127 1.00 64.12 H new ATOM 0 HE1 TYR A 28 2.999 7.758 4.158 1.00 40.32 H new ATOM 0 HE2 TYR A 28 1.373 4.990 6.961 1.00 54.33 H new ATOM 0 HH TYR A 28 2.249 6.936 7.550 1.00 2.51 H new ATOM 464 N GLN A 29 2.246 0.721 0.932 1.00 31.24 N ATOM 465 CA GLN A 29 1.881 -0.236 -0.118 1.00 33.02 C ATOM 466 C GLN A 29 0.507 -0.865 0.143 1.00 13.54 C ATOM 467 O GLN A 29 0.292 -1.508 1.168 1.00 75.15 O ATOM 468 CB GLN A 29 2.934 -1.348 -0.225 1.00 33.12 C ATOM 469 CG GLN A 29 4.319 -0.861 -0.627 1.00 25.33 C ATOM 470 CD GLN A 29 5.250 -2.007 -0.983 1.00 53.44 C ATOM 471 OE1 GLN A 29 5.129 -3.109 -0.457 1.00 55.11 O ATOM 472 NE2 GLN A 29 6.170 -1.767 -1.891 1.00 43.41 N ATOM 0 H GLN A 29 2.665 0.297 1.760 1.00 31.24 H new ATOM 0 HA GLN A 29 1.836 0.318 -1.056 1.00 33.02 H new ATOM 0 HB2 GLN A 29 3.006 -1.858 0.735 1.00 33.12 H new ATOM 0 HB3 GLN A 29 2.595 -2.085 -0.953 1.00 33.12 H new ATOM 0 HG2 GLN A 29 4.232 -0.188 -1.480 1.00 25.33 H new ATOM 0 HG3 GLN A 29 4.751 -0.285 0.191 1.00 25.33 H new ATOM 0 HE21 GLN A 29 6.244 -0.840 -2.309 1.00 43.41 H new ATOM 0 HE22 GLN A 29 6.810 -2.508 -2.177 1.00 43.41 H new ATOM 481 N LEU A 30 -0.418 -0.683 -0.792 1.00 12.13 N ATOM 482 CA LEU A 30 -1.732 -1.321 -0.704 1.00 54.41 C ATOM 483 C LEU A 30 -1.663 -2.758 -1.244 1.00 11.30 C ATOM 484 O LEU A 30 -1.526 -2.972 -2.451 1.00 22.42 O ATOM 485 CB LEU A 30 -2.769 -0.506 -1.489 1.00 72.02 C ATOM 486 CG LEU A 30 -4.209 -1.031 -1.413 1.00 14.44 C ATOM 487 CD1 LEU A 30 -4.721 -1.001 0.028 1.00 23.21 C ATOM 488 CD2 LEU A 30 -5.120 -0.219 -2.332 1.00 2.32 C ATOM 0 H LEU A 30 -0.286 -0.101 -1.619 1.00 12.13 H new ATOM 0 HA LEU A 30 -2.035 -1.357 0.342 1.00 54.41 H new ATOM 0 HB2 LEU A 30 -2.754 0.520 -1.122 1.00 72.02 H new ATOM 0 HB3 LEU A 30 -2.466 -0.475 -2.536 1.00 72.02 H new ATOM 0 HG LEU A 30 -4.217 -2.067 -1.751 1.00 14.44 H new ATOM 0 HD11 LEU A 30 -5.744 -1.377 0.059 1.00 23.21 H new ATOM 0 HD12 LEU A 30 -4.085 -1.627 0.653 1.00 23.21 H new ATOM 0 HD13 LEU A 30 -4.700 0.023 0.400 1.00 23.21 H new ATOM 0 HD21 LEU A 30 -6.138 -0.603 -2.267 1.00 2.32 H new ATOM 0 HD22 LEU A 30 -5.107 0.827 -2.026 1.00 2.32 H new ATOM 0 HD23 LEU A 30 -4.766 -0.301 -3.360 1.00 2.32 H new ATOM 500 N ARG A 31 -1.731 -3.739 -0.344 1.00 64.12 N ATOM 501 CA ARG A 31 -1.636 -5.154 -0.727 1.00 13.43 C ATOM 502 C ARG A 31 -2.889 -5.943 -0.312 1.00 62.40 C ATOM 503 O ARG A 31 -3.710 -5.468 0.474 1.00 53.25 O ATOM 504 CB ARG A 31 -0.383 -5.799 -0.104 1.00 60.10 C ATOM 505 CG ARG A 31 0.936 -5.202 -0.589 1.00 20.21 C ATOM 506 CD ARG A 31 2.137 -5.971 -0.039 1.00 71.42 C ATOM 507 NE ARG A 31 3.413 -5.438 -0.522 1.00 72.31 N ATOM 508 CZ ARG A 31 4.392 -6.174 -0.985 1.00 5.42 C ATOM 509 NH1 ARG A 31 4.263 -7.460 -1.071 1.00 43.42 N ATOM 510 NH2 ARG A 31 5.499 -5.616 -1.356 1.00 4.11 N ATOM 0 H ARG A 31 -1.852 -3.583 0.657 1.00 64.12 H new ATOM 0 HA ARG A 31 -1.559 -5.191 -1.814 1.00 13.43 H new ATOM 0 HB2 ARG A 31 -0.437 -5.699 0.980 1.00 60.10 H new ATOM 0 HB3 ARG A 31 -0.389 -6.866 -0.326 1.00 60.10 H new ATOM 0 HG2 ARG A 31 0.963 -5.215 -1.679 1.00 20.21 H new ATOM 0 HG3 ARG A 31 0.999 -4.158 -0.281 1.00 20.21 H new ATOM 0 HD2 ARG A 31 2.120 -5.934 1.050 1.00 71.42 H new ATOM 0 HD3 ARG A 31 2.054 -7.020 -0.323 1.00 71.42 H new ATOM 0 HE ARG A 31 3.548 -4.427 -0.496 1.00 72.31 H new ATOM 0 HH11 ARG A 31 3.394 -7.906 -0.777 1.00 43.42 H new ATOM 0 HH12 ARG A 31 5.030 -8.026 -1.433 1.00 43.42 H new ATOM 0 HH21 ARG A 31 5.608 -4.604 -1.288 1.00 4.11 H new ATOM 0 HH22 ARG A 31 6.263 -6.188 -1.717 1.00 4.11 H new ATOM 524 N ALA A 32 -3.024 -7.150 -0.857 1.00 11.53 N ATOM 525 CA ALA A 32 -4.145 -8.042 -0.532 1.00 23.02 C ATOM 526 C ALA A 32 -3.671 -9.495 -0.385 1.00 64.31 C ATOM 527 O ALA A 32 -2.612 -9.868 -0.894 1.00 72.20 O ATOM 528 CB ALA A 32 -5.230 -7.945 -1.597 1.00 44.10 C ATOM 0 H ALA A 32 -2.366 -7.539 -1.533 1.00 11.53 H new ATOM 0 HA ALA A 32 -4.562 -7.723 0.423 1.00 23.02 H new ATOM 0 HB1 ALA A 32 -6.053 -8.612 -1.340 1.00 44.10 H new ATOM 0 HB2 ALA A 32 -5.597 -6.920 -1.650 1.00 44.10 H new ATOM 0 HB3 ALA A 32 -4.818 -8.233 -2.564 1.00 44.10 H new ATOM 534 N ASP A 33 -4.457 -10.309 0.319 1.00 71.32 N ATOM 535 CA ASP A 33 -4.112 -11.719 0.544 1.00 33.22 C ATOM 536 C ASP A 33 -4.474 -12.594 -0.670 1.00 11.31 C ATOM 537 O ASP A 33 -3.931 -13.688 -0.842 1.00 24.21 O ATOM 538 CB ASP A 33 -4.836 -12.245 1.786 1.00 20.54 C ATOM 539 CG ASP A 33 -4.580 -11.388 3.013 1.00 23.21 C ATOM 540 OD1 ASP A 33 -3.467 -11.464 3.576 1.00 0.34 O ATOM 541 OD2 ASP A 33 -5.494 -10.640 3.422 1.00 15.55 O ATOM 0 H ASP A 33 -5.338 -10.020 0.745 1.00 71.32 H new ATOM 0 HA ASP A 33 -3.034 -11.774 0.693 1.00 33.22 H new ATOM 0 HB2 ASP A 33 -5.908 -12.282 1.590 1.00 20.54 H new ATOM 0 HB3 ASP A 33 -4.513 -13.267 1.986 1.00 20.54 H new ATOM 546 N HIS A 34 -5.397 -12.114 -1.501 1.00 41.41 N ATOM 547 CA HIS A 34 -5.875 -12.880 -2.661 1.00 54.42 C ATOM 548 C HIS A 34 -5.439 -12.229 -3.989 1.00 60.40 C ATOM 549 O HIS A 34 -5.379 -11.006 -4.092 1.00 0.40 O ATOM 550 CB HIS A 34 -7.402 -12.993 -2.624 1.00 11.11 C ATOM 551 CG HIS A 34 -7.938 -13.644 -1.384 1.00 61.43 C ATOM 552 ND1 HIS A 34 -7.901 -15.005 -1.167 1.00 73.01 N ATOM 553 CD2 HIS A 34 -8.533 -13.112 -0.289 1.00 32.15 C ATOM 554 CE1 HIS A 34 -8.452 -15.281 -0.004 1.00 43.53 C ATOM 555 NE2 HIS A 34 -8.842 -14.153 0.550 1.00 61.53 N ATOM 0 H HIS A 34 -5.832 -11.197 -1.396 1.00 41.41 H new ATOM 0 HA HIS A 34 -5.430 -13.874 -2.606 1.00 54.42 H new ATOM 0 HB2 HIS A 34 -7.832 -11.995 -2.712 1.00 11.11 H new ATOM 0 HB3 HIS A 34 -7.735 -13.561 -3.493 1.00 11.11 H new ATOM 0 HD2 HIS A 34 -8.728 -12.065 -0.110 1.00 32.15 H new ATOM 0 HE1 HIS A 34 -8.565 -16.266 0.423 1.00 43.53 H new ATOM 0 HE2 HIS A 34 -9.300 -14.066 1.457 1.00 61.53 H new ATOM 564 N PRO A 35 -5.118 -13.034 -5.030 1.00 63.32 N ATOM 565 CA PRO A 35 -5.072 -14.509 -4.945 1.00 5.31 C ATOM 566 C PRO A 35 -3.833 -15.030 -4.190 1.00 23.32 C ATOM 567 O PRO A 35 -3.871 -16.099 -3.579 1.00 21.33 O ATOM 568 CB PRO A 35 -5.041 -14.942 -6.416 1.00 20.11 C ATOM 569 CG PRO A 35 -4.399 -13.802 -7.134 1.00 13.22 C ATOM 570 CD PRO A 35 -4.814 -12.553 -6.397 1.00 42.14 C ATOM 0 HA PRO A 35 -5.916 -14.911 -4.384 1.00 5.31 H new ATOM 0 HB2 PRO A 35 -4.472 -15.862 -6.546 1.00 20.11 H new ATOM 0 HB3 PRO A 35 -6.046 -15.132 -6.794 1.00 20.11 H new ATOM 0 HG2 PRO A 35 -3.314 -13.908 -7.141 1.00 13.22 H new ATOM 0 HG3 PRO A 35 -4.722 -13.766 -8.174 1.00 13.22 H new ATOM 0 HD2 PRO A 35 -4.018 -11.809 -6.391 1.00 42.14 H new ATOM 0 HD3 PRO A 35 -5.684 -12.086 -6.859 1.00 42.14 H new ATOM 578 N LYS A 36 -2.743 -14.266 -4.234 1.00 32.32 N ATOM 579 CA LYS A 36 -1.519 -14.596 -3.491 1.00 15.13 C ATOM 580 C LYS A 36 -1.005 -13.374 -2.706 1.00 51.44 C ATOM 581 O LYS A 36 -1.353 -12.238 -3.025 1.00 30.35 O ATOM 582 CB LYS A 36 -0.419 -15.085 -4.449 1.00 4.31 C ATOM 583 CG LYS A 36 -0.767 -16.357 -5.217 1.00 14.15 C ATOM 584 CD LYS A 36 0.467 -16.952 -5.892 1.00 35.41 C ATOM 585 CE LYS A 36 0.124 -18.165 -6.747 1.00 1.01 C ATOM 586 NZ LYS A 36 -0.738 -17.799 -7.901 1.00 4.55 N ATOM 0 H LYS A 36 -2.679 -13.407 -4.780 1.00 32.32 H new ATOM 0 HA LYS A 36 -1.764 -15.392 -2.787 1.00 15.13 H new ATOM 0 HB2 LYS A 36 -0.200 -14.293 -5.164 1.00 4.31 H new ATOM 0 HB3 LYS A 36 0.492 -15.259 -3.877 1.00 4.31 H new ATOM 0 HG2 LYS A 36 -1.200 -17.089 -4.535 1.00 14.15 H new ATOM 0 HG3 LYS A 36 -1.524 -16.135 -5.969 1.00 14.15 H new ATOM 0 HD2 LYS A 36 0.941 -16.193 -6.514 1.00 35.41 H new ATOM 0 HD3 LYS A 36 1.193 -17.239 -5.131 1.00 35.41 H new ATOM 0 HE2 LYS A 36 1.043 -18.625 -7.111 1.00 1.01 H new ATOM 0 HE3 LYS A 36 -0.385 -18.910 -6.135 1.00 1.01 H new ATOM 0 HZ1 LYS A 36 -0.757 -18.584 -8.583 1.00 4.55 H new ATOM 0 HZ2 LYS A 36 -1.704 -17.608 -7.566 1.00 4.55 H new ATOM 0 HZ3 LYS A 36 -0.357 -16.948 -8.363 1.00 4.55 H new ATOM 600 N PRO A 37 -0.157 -13.588 -1.676 1.00 21.32 N ATOM 601 CA PRO A 37 0.438 -12.485 -0.893 1.00 61.11 C ATOM 602 C PRO A 37 1.317 -11.543 -1.742 1.00 23.44 C ATOM 603 O PRO A 37 1.783 -10.505 -1.260 1.00 13.23 O ATOM 604 CB PRO A 37 1.279 -13.214 0.170 1.00 62.43 C ATOM 605 CG PRO A 37 1.513 -14.577 -0.392 1.00 3.52 C ATOM 606 CD PRO A 37 0.275 -14.907 -1.177 1.00 22.43 C ATOM 0 HA PRO A 37 -0.327 -11.831 -0.475 1.00 61.11 H new ATOM 0 HB2 PRO A 37 2.220 -12.695 0.353 1.00 62.43 H new ATOM 0 HB3 PRO A 37 0.753 -13.265 1.123 1.00 62.43 H new ATOM 0 HG2 PRO A 37 2.397 -14.592 -1.029 1.00 3.52 H new ATOM 0 HG3 PRO A 37 1.680 -15.305 0.402 1.00 3.52 H new ATOM 0 HD2 PRO A 37 0.486 -15.599 -1.993 1.00 22.43 H new ATOM 0 HD3 PRO A 37 -0.488 -15.373 -0.553 1.00 22.43 H new ATOM 614 N ASP A 38 1.544 -11.915 -3.006 1.00 64.10 N ATOM 615 CA ASP A 38 2.295 -11.079 -3.949 1.00 52.25 C ATOM 616 C ASP A 38 1.429 -9.926 -4.492 1.00 24.32 C ATOM 617 O ASP A 38 1.923 -9.054 -5.213 1.00 72.41 O ATOM 618 CB ASP A 38 2.783 -11.924 -5.128 1.00 63.41 C ATOM 619 CG ASP A 38 3.466 -13.205 -4.691 1.00 22.11 C ATOM 620 OD1 ASP A 38 4.640 -13.150 -4.279 1.00 61.42 O ATOM 621 OD2 ASP A 38 2.830 -14.278 -4.778 1.00 12.35 O ATOM 0 H ASP A 38 1.216 -12.796 -3.402 1.00 64.10 H new ATOM 0 HA ASP A 38 3.144 -10.659 -3.409 1.00 52.25 H new ATOM 0 HB2 ASP A 38 1.936 -12.170 -5.768 1.00 63.41 H new ATOM 0 HB3 ASP A 38 3.476 -11.335 -5.729 1.00 63.41 H new ATOM 626 N SER A 39 0.138 -9.942 -4.161 1.00 74.22 N ATOM 627 CA SER A 39 -0.814 -8.951 -4.683 1.00 1.43 C ATOM 628 C SER A 39 -0.512 -7.529 -4.190 1.00 23.21 C ATOM 629 O SER A 39 -0.968 -7.117 -3.122 1.00 63.31 O ATOM 630 CB SER A 39 -2.255 -9.326 -4.309 1.00 45.20 C ATOM 631 OG SER A 39 -2.638 -10.560 -4.896 1.00 31.01 O ATOM 0 H SER A 39 -0.277 -10.630 -3.533 1.00 74.22 H new ATOM 0 HA SER A 39 -0.703 -8.960 -5.767 1.00 1.43 H new ATOM 0 HB2 SER A 39 -2.345 -9.394 -3.225 1.00 45.20 H new ATOM 0 HB3 SER A 39 -2.934 -8.539 -4.637 1.00 45.20 H new ATOM 0 HG SER A 39 -2.258 -11.300 -4.379 1.00 31.01 H new ATOM 637 N LEU A 40 0.273 -6.793 -4.973 1.00 63.42 N ATOM 638 CA LEU A 40 0.518 -5.370 -4.719 1.00 71.12 C ATOM 639 C LEU A 40 -0.365 -4.514 -5.637 1.00 2.21 C ATOM 640 O LEU A 40 -0.107 -4.402 -6.838 1.00 73.32 O ATOM 641 CB LEU A 40 2.006 -5.037 -4.936 1.00 24.42 C ATOM 642 CG LEU A 40 2.395 -3.560 -4.736 1.00 45.53 C ATOM 643 CD1 LEU A 40 1.994 -3.078 -3.345 1.00 74.10 C ATOM 644 CD2 LEU A 40 3.893 -3.366 -4.963 1.00 24.45 C ATOM 0 H LEU A 40 0.754 -7.159 -5.794 1.00 63.42 H new ATOM 0 HA LEU A 40 0.264 -5.147 -3.683 1.00 71.12 H new ATOM 0 HB2 LEU A 40 2.599 -5.646 -4.253 1.00 24.42 H new ATOM 0 HB3 LEU A 40 2.282 -5.333 -5.948 1.00 24.42 H new ATOM 0 HG LEU A 40 1.855 -2.962 -5.470 1.00 45.53 H new ATOM 0 HD11 LEU A 40 2.278 -2.032 -3.226 1.00 74.10 H new ATOM 0 HD12 LEU A 40 0.915 -3.177 -3.223 1.00 74.10 H new ATOM 0 HD13 LEU A 40 2.501 -3.680 -2.591 1.00 74.10 H new ATOM 0 HD21 LEU A 40 4.150 -2.317 -4.818 1.00 24.45 H new ATOM 0 HD22 LEU A 40 4.451 -3.978 -4.254 1.00 24.45 H new ATOM 0 HD23 LEU A 40 4.149 -3.665 -5.980 1.00 24.45 H new ATOM 656 N ILE A 41 -1.414 -3.926 -5.068 1.00 1.23 N ATOM 657 CA ILE A 41 -2.390 -3.152 -5.849 1.00 34.23 C ATOM 658 C ILE A 41 -1.790 -1.827 -6.340 1.00 25.31 C ATOM 659 O ILE A 41 -1.812 -1.527 -7.536 1.00 33.42 O ATOM 660 CB ILE A 41 -3.683 -2.859 -5.030 1.00 12.34 C ATOM 661 CG1 ILE A 41 -4.455 -4.157 -4.716 1.00 33.12 C ATOM 662 CG2 ILE A 41 -4.589 -1.878 -5.779 1.00 61.42 C ATOM 663 CD1 ILE A 41 -3.764 -5.087 -3.738 1.00 20.54 C ATOM 0 H ILE A 41 -1.615 -3.968 -4.069 1.00 1.23 H new ATOM 0 HA ILE A 41 -2.653 -3.766 -6.711 1.00 34.23 H new ATOM 0 HB ILE A 41 -3.378 -2.407 -4.086 1.00 12.34 H new ATOM 0 HG12 ILE A 41 -5.434 -3.893 -4.315 1.00 33.12 H new ATOM 0 HG13 ILE A 41 -4.627 -4.695 -5.648 1.00 33.12 H new ATOM 0 HG21 ILE A 41 -5.486 -1.688 -5.189 1.00 61.42 H new ATOM 0 HG22 ILE A 41 -4.056 -0.941 -5.941 1.00 61.42 H new ATOM 0 HG23 ILE A 41 -4.872 -2.306 -6.741 1.00 61.42 H new ATOM 0 HD11 ILE A 41 -4.381 -5.971 -3.579 1.00 20.54 H new ATOM 0 HD12 ILE A 41 -2.797 -5.387 -4.142 1.00 20.54 H new ATOM 0 HD13 ILE A 41 -3.616 -4.572 -2.789 1.00 20.54 H new ATOM 675 N SER A 42 -1.251 -1.044 -5.410 1.00 23.12 N ATOM 676 CA SER A 42 -0.647 0.255 -5.740 1.00 62.12 C ATOM 677 C SER A 42 0.122 0.834 -4.546 1.00 53.24 C ATOM 678 O SER A 42 -0.220 0.589 -3.387 1.00 43.41 O ATOM 679 CB SER A 42 -1.722 1.255 -6.193 1.00 43.42 C ATOM 680 OG SER A 42 -2.721 1.435 -5.199 1.00 34.20 O ATOM 0 H SER A 42 -1.217 -1.282 -4.419 1.00 23.12 H new ATOM 0 HA SER A 42 0.055 0.088 -6.557 1.00 62.12 H new ATOM 0 HB2 SER A 42 -1.256 2.214 -6.419 1.00 43.42 H new ATOM 0 HB3 SER A 42 -2.184 0.901 -7.114 1.00 43.42 H new ATOM 0 HG SER A 42 -2.409 2.085 -4.535 1.00 34.20 H new ATOM 686 N GLU A 43 1.167 1.603 -4.836 1.00 42.23 N ATOM 687 CA GLU A 43 1.965 2.260 -3.797 1.00 21.03 C ATOM 688 C GLU A 43 1.569 3.738 -3.658 1.00 55.53 C ATOM 689 O GLU A 43 1.297 4.415 -4.650 1.00 24.12 O ATOM 690 CB GLU A 43 3.462 2.142 -4.125 1.00 51.53 C ATOM 691 CG GLU A 43 3.959 0.703 -4.223 1.00 75.43 C ATOM 692 CD GLU A 43 5.417 0.613 -4.642 1.00 33.41 C ATOM 693 OE1 GLU A 43 5.697 0.686 -5.859 1.00 53.51 O ATOM 694 OE2 GLU A 43 6.291 0.468 -3.764 1.00 35.31 O ATOM 0 H GLU A 43 1.485 1.789 -5.787 1.00 42.23 H new ATOM 0 HA GLU A 43 1.769 1.761 -2.848 1.00 21.03 H new ATOM 0 HB2 GLU A 43 3.659 2.650 -5.069 1.00 51.53 H new ATOM 0 HB3 GLU A 43 4.035 2.663 -3.358 1.00 51.53 H new ATOM 0 HG2 GLU A 43 3.832 0.213 -3.258 1.00 75.43 H new ATOM 0 HG3 GLU A 43 3.345 0.159 -4.941 1.00 75.43 H new ATOM 701 N HIS A 44 1.522 4.236 -2.424 1.00 4.12 N ATOM 702 CA HIS A 44 1.118 5.624 -2.162 1.00 33.43 C ATOM 703 C HIS A 44 2.037 6.283 -1.119 1.00 50.11 C ATOM 704 O HIS A 44 2.361 5.676 -0.101 1.00 72.05 O ATOM 705 CB HIS A 44 -0.337 5.670 -1.676 1.00 12.11 C ATOM 706 CG HIS A 44 -1.307 5.036 -2.626 1.00 64.25 C ATOM 707 ND1 HIS A 44 -1.923 5.724 -3.648 1.00 44.22 N ATOM 708 CD2 HIS A 44 -1.770 3.767 -2.703 1.00 53.32 C ATOM 709 CE1 HIS A 44 -2.724 4.911 -4.306 1.00 72.20 C ATOM 710 NE2 HIS A 44 -2.649 3.718 -3.753 1.00 71.15 N ATOM 0 H HIS A 44 1.758 3.703 -1.587 1.00 4.12 H new ATOM 0 HA HIS A 44 1.205 6.180 -3.095 1.00 33.43 H new ATOM 0 HB2 HIS A 44 -0.405 5.167 -0.711 1.00 12.11 H new ATOM 0 HB3 HIS A 44 -0.625 6.709 -1.515 1.00 12.11 H new ATOM 0 HD1 HIS A 44 -1.781 6.711 -3.862 1.00 44.22 H new ATOM 0 HD2 HIS A 44 -1.497 2.946 -2.057 1.00 53.32 H new ATOM 0 HE1 HIS A 44 -3.337 5.177 -5.154 1.00 72.20 H new ATOM 719 N PRO A 45 2.469 7.537 -1.351 1.00 3.32 N ATOM 720 CA PRO A 45 3.362 8.255 -0.421 1.00 21.23 C ATOM 721 C PRO A 45 2.646 8.782 0.838 1.00 43.54 C ATOM 722 O PRO A 45 3.286 9.324 1.737 1.00 52.02 O ATOM 723 CB PRO A 45 3.882 9.415 -1.273 1.00 52.21 C ATOM 724 CG PRO A 45 2.779 9.686 -2.242 1.00 64.41 C ATOM 725 CD PRO A 45 2.140 8.351 -2.539 1.00 1.11 C ATOM 0 HA PRO A 45 4.140 7.601 -0.027 1.00 21.23 H new ATOM 0 HB2 PRO A 45 4.099 10.291 -0.662 1.00 52.21 H new ATOM 0 HB3 PRO A 45 4.806 9.148 -1.786 1.00 52.21 H new ATOM 0 HG2 PRO A 45 2.052 10.380 -1.820 1.00 64.41 H new ATOM 0 HG3 PRO A 45 3.165 10.144 -3.153 1.00 64.41 H new ATOM 0 HD2 PRO A 45 1.063 8.444 -2.676 1.00 1.11 H new ATOM 0 HD3 PRO A 45 2.540 7.909 -3.451 1.00 1.11 H new ATOM 733 N THR A 46 1.318 8.637 0.888 1.00 11.52 N ATOM 734 CA THR A 46 0.528 9.054 2.063 1.00 41.31 C ATOM 735 C THR A 46 -0.520 7.997 2.435 1.00 35.42 C ATOM 736 O THR A 46 -0.966 7.219 1.586 1.00 33.53 O ATOM 737 CB THR A 46 -0.214 10.397 1.838 1.00 45.21 C ATOM 738 OG1 THR A 46 -1.255 10.231 0.862 1.00 10.44 O ATOM 739 CG2 THR A 46 0.742 11.499 1.384 1.00 12.43 C ATOM 0 H THR A 46 0.763 8.235 0.132 1.00 11.52 H new ATOM 0 HA THR A 46 1.251 9.176 2.870 1.00 41.31 H new ATOM 0 HB THR A 46 -0.649 10.696 2.792 1.00 45.21 H new ATOM 0 HG1 THR A 46 -0.948 10.571 -0.005 1.00 10.44 H new ATOM 0 HG21 THR A 46 0.186 12.425 1.236 1.00 12.43 H new ATOM 0 HG22 THR A 46 1.508 11.653 2.145 1.00 12.43 H new ATOM 0 HG23 THR A 46 1.215 11.207 0.447 1.00 12.43 H new ATOM 747 N ALA A 47 -0.923 7.987 3.705 1.00 61.04 N ATOM 748 CA ALA A 47 -1.937 7.046 4.192 1.00 14.40 C ATOM 749 C ALA A 47 -3.315 7.321 3.568 1.00 74.22 C ATOM 750 O ALA A 47 -4.030 6.390 3.203 1.00 61.34 O ATOM 751 CB ALA A 47 -2.018 7.101 5.713 1.00 22.30 C ATOM 0 H ALA A 47 -0.563 8.621 4.419 1.00 61.04 H new ATOM 0 HA ALA A 47 -1.635 6.044 3.888 1.00 14.40 H new ATOM 0 HB1 ALA A 47 -2.774 6.398 6.063 1.00 22.30 H new ATOM 0 HB2 ALA A 47 -1.051 6.835 6.139 1.00 22.30 H new ATOM 0 HB3 ALA A 47 -2.287 8.110 6.027 1.00 22.30 H new ATOM 757 N GLN A 48 -3.682 8.597 3.445 1.00 34.53 N ATOM 758 CA GLN A 48 -4.954 8.984 2.817 1.00 25.22 C ATOM 759 C GLN A 48 -5.068 8.424 1.389 1.00 54.53 C ATOM 760 O GLN A 48 -6.061 7.781 1.050 1.00 15.25 O ATOM 761 CB GLN A 48 -5.095 10.518 2.803 1.00 5.04 C ATOM 762 CG GLN A 48 -6.292 11.060 2.011 1.00 44.12 C ATOM 763 CD GLN A 48 -7.634 10.488 2.453 1.00 70.44 C ATOM 764 OE1 GLN A 48 -8.276 11.004 3.363 1.00 32.54 O ATOM 765 NE2 GLN A 48 -8.084 9.440 1.793 1.00 13.33 N ATOM 0 H GLN A 48 -3.119 9.383 3.771 1.00 34.53 H new ATOM 0 HA GLN A 48 -5.764 8.557 3.408 1.00 25.22 H new ATOM 0 HB2 GLN A 48 -5.173 10.868 3.832 1.00 5.04 H new ATOM 0 HB3 GLN A 48 -4.182 10.946 2.389 1.00 5.04 H new ATOM 0 HG2 GLN A 48 -6.320 12.145 2.111 1.00 44.12 H new ATOM 0 HG3 GLN A 48 -6.145 10.841 0.953 1.00 44.12 H new ATOM 0 HE21 GLN A 48 -7.527 9.033 1.041 1.00 13.33 H new ATOM 0 HE22 GLN A 48 -8.989 9.036 2.034 1.00 13.33 H new ATOM 774 N GLU A 49 -4.051 8.661 0.560 1.00 62.42 N ATOM 775 CA GLU A 49 -4.052 8.154 -0.821 1.00 5.34 C ATOM 776 C GLU A 49 -4.104 6.613 -0.866 1.00 22.20 C ATOM 777 O GLU A 49 -4.632 6.024 -1.812 1.00 3.31 O ATOM 778 CB GLU A 49 -2.825 8.680 -1.582 1.00 30.44 C ATOM 779 CG GLU A 49 -2.854 10.192 -1.803 1.00 54.35 C ATOM 780 CD GLU A 49 -1.610 10.717 -2.503 1.00 4.31 C ATOM 781 OE1 GLU A 49 -1.561 10.686 -3.752 1.00 22.54 O ATOM 782 OE2 GLU A 49 -0.679 11.177 -1.809 1.00 53.03 O ATOM 0 H GLU A 49 -3.220 9.196 0.814 1.00 62.42 H new ATOM 0 HA GLU A 49 -4.954 8.522 -1.309 1.00 5.34 H new ATOM 0 HB2 GLU A 49 -1.923 8.418 -1.029 1.00 30.44 H new ATOM 0 HB3 GLU A 49 -2.763 8.180 -2.548 1.00 30.44 H new ATOM 0 HG2 GLU A 49 -3.732 10.450 -2.395 1.00 54.35 H new ATOM 0 HG3 GLU A 49 -2.960 10.692 -0.840 1.00 54.35 H new ATOM 789 N ALA A 50 -3.559 5.966 0.163 1.00 51.11 N ATOM 790 CA ALA A 50 -3.622 4.503 0.276 1.00 63.24 C ATOM 791 C ALA A 50 -5.035 4.028 0.662 1.00 40.23 C ATOM 792 O ALA A 50 -5.582 3.110 0.051 1.00 72.32 O ATOM 793 CB ALA A 50 -2.592 4.009 1.289 1.00 21.33 C ATOM 0 H ALA A 50 -3.069 6.427 0.930 1.00 51.11 H new ATOM 0 HA ALA A 50 -3.389 4.078 -0.700 1.00 63.24 H new ATOM 0 HB1 ALA A 50 -2.648 2.923 1.365 1.00 21.33 H new ATOM 0 HB2 ALA A 50 -1.593 4.299 0.963 1.00 21.33 H new ATOM 0 HB3 ALA A 50 -2.799 4.452 2.263 1.00 21.33 H new ATOM 799 N MET A 51 -5.620 4.667 1.674 1.00 34.40 N ATOM 800 CA MET A 51 -6.978 4.336 2.130 1.00 61.23 C ATOM 801 C MET A 51 -8.028 4.668 1.057 1.00 44.14 C ATOM 802 O MET A 51 -9.024 3.957 0.901 1.00 55.34 O ATOM 803 CB MET A 51 -7.294 5.092 3.429 1.00 24.22 C ATOM 804 CG MET A 51 -6.379 4.723 4.591 1.00 25.42 C ATOM 805 SD MET A 51 -6.803 5.584 6.120 1.00 23.13 S ATOM 806 CE MET A 51 -5.504 4.992 7.206 1.00 12.43 C ATOM 0 H MET A 51 -5.176 5.421 2.199 1.00 34.40 H new ATOM 0 HA MET A 51 -7.018 3.263 2.317 1.00 61.23 H new ATOM 0 HB2 MET A 51 -7.217 6.163 3.243 1.00 24.22 H new ATOM 0 HB3 MET A 51 -8.327 4.891 3.714 1.00 24.22 H new ATOM 0 HG2 MET A 51 -6.430 3.647 4.760 1.00 25.42 H new ATOM 0 HG3 MET A 51 -5.348 4.955 4.323 1.00 25.42 H new ATOM 0 HE1 MET A 51 -5.436 5.641 8.079 1.00 12.43 H new ATOM 0 HE2 MET A 51 -5.733 3.976 7.526 1.00 12.43 H new ATOM 0 HE3 MET A 51 -4.553 4.999 6.673 1.00 12.43 H new ATOM 816 N ASP A 52 -7.798 5.754 0.325 1.00 11.12 N ATOM 817 CA ASP A 52 -8.676 6.153 -0.778 1.00 31.30 C ATOM 818 C ASP A 52 -8.720 5.053 -1.852 1.00 51.52 C ATOM 819 O ASP A 52 -9.791 4.620 -2.283 1.00 1.05 O ATOM 820 CB ASP A 52 -8.178 7.473 -1.380 1.00 64.11 C ATOM 821 CG ASP A 52 -9.156 8.064 -2.381 1.00 62.42 C ATOM 822 OD1 ASP A 52 -10.088 8.778 -1.955 1.00 10.30 O ATOM 823 OD2 ASP A 52 -8.997 7.823 -3.596 1.00 64.33 O ATOM 0 H ASP A 52 -7.006 6.379 0.475 1.00 11.12 H new ATOM 0 HA ASP A 52 -9.687 6.296 -0.396 1.00 31.30 H new ATOM 0 HB2 ASP A 52 -8.005 8.191 -0.579 1.00 64.11 H new ATOM 0 HB3 ASP A 52 -7.219 7.306 -1.870 1.00 64.11 H new ATOM 828 N ALA A 53 -7.539 4.598 -2.264 1.00 13.13 N ATOM 829 CA ALA A 53 -7.420 3.504 -3.230 1.00 21.44 C ATOM 830 C ALA A 53 -8.005 2.193 -2.681 1.00 2.34 C ATOM 831 O ALA A 53 -8.642 1.436 -3.411 1.00 1.13 O ATOM 832 CB ALA A 53 -5.961 3.310 -3.614 1.00 60.43 C ATOM 0 H ALA A 53 -6.646 4.971 -1.943 1.00 13.13 H new ATOM 0 HA ALA A 53 -7.996 3.774 -4.115 1.00 21.44 H new ATOM 0 HB1 ALA A 53 -5.879 2.495 -4.333 1.00 60.43 H new ATOM 0 HB2 ALA A 53 -5.577 4.227 -4.060 1.00 60.43 H new ATOM 0 HB3 ALA A 53 -5.380 3.069 -2.724 1.00 60.43 H new ATOM 838 N LYS A 54 -7.778 1.932 -1.394 1.00 51.55 N ATOM 839 CA LYS A 54 -8.313 0.735 -0.727 1.00 72.14 C ATOM 840 C LYS A 54 -9.838 0.629 -0.884 1.00 4.31 C ATOM 841 O LYS A 54 -10.361 -0.423 -1.261 1.00 70.32 O ATOM 842 CB LYS A 54 -7.913 0.750 0.760 1.00 34.22 C ATOM 843 CG LYS A 54 -8.607 -0.304 1.627 1.00 41.11 C ATOM 844 CD LYS A 54 -7.912 -0.473 2.982 1.00 4.40 C ATOM 845 CE LYS A 54 -8.787 -1.203 4.003 1.00 22.32 C ATOM 846 NZ LYS A 54 -9.394 -2.446 3.457 1.00 15.05 N ATOM 0 H LYS A 54 -7.224 2.535 -0.785 1.00 51.55 H new ATOM 0 HA LYS A 54 -7.883 -0.145 -1.205 1.00 72.14 H new ATOM 0 HB2 LYS A 54 -6.835 0.606 0.832 1.00 34.22 H new ATOM 0 HB3 LYS A 54 -8.131 1.736 1.169 1.00 34.22 H new ATOM 0 HG2 LYS A 54 -9.647 -0.018 1.785 1.00 41.11 H new ATOM 0 HG3 LYS A 54 -8.616 -1.259 1.101 1.00 41.11 H new ATOM 0 HD2 LYS A 54 -6.983 -1.026 2.844 1.00 4.40 H new ATOM 0 HD3 LYS A 54 -7.644 0.508 3.374 1.00 4.40 H new ATOM 0 HE2 LYS A 54 -8.186 -1.451 4.878 1.00 22.32 H new ATOM 0 HE3 LYS A 54 -9.579 -0.535 4.340 1.00 22.32 H new ATOM 0 HZ1 LYS A 54 -9.863 -2.969 4.224 1.00 15.05 H new ATOM 0 HZ2 LYS A 54 -10.093 -2.200 2.728 1.00 15.05 H new ATOM 0 HZ3 LYS A 54 -8.651 -3.040 3.037 1.00 15.05 H new ATOM 860 N LYS A 55 -10.545 1.722 -0.611 1.00 41.15 N ATOM 861 CA LYS A 55 -12.004 1.758 -0.774 1.00 50.04 C ATOM 862 C LYS A 55 -12.407 1.512 -2.238 1.00 63.44 C ATOM 863 O LYS A 55 -13.267 0.683 -2.531 1.00 32.22 O ATOM 864 CB LYS A 55 -12.557 3.110 -0.315 1.00 52.22 C ATOM 865 CG LYS A 55 -12.266 3.444 1.146 1.00 52.31 C ATOM 866 CD LYS A 55 -12.830 4.813 1.531 1.00 50.34 C ATOM 867 CE LYS A 55 -12.250 5.928 0.664 1.00 24.11 C ATOM 868 NZ LYS A 55 -12.879 7.247 0.947 1.00 24.32 N ATOM 0 H LYS A 55 -10.137 2.595 -0.276 1.00 41.15 H new ATOM 0 HA LYS A 55 -12.425 0.963 -0.159 1.00 50.04 H new ATOM 0 HB2 LYS A 55 -12.137 3.894 -0.945 1.00 52.22 H new ATOM 0 HB3 LYS A 55 -13.636 3.120 -0.470 1.00 52.22 H new ATOM 0 HG2 LYS A 55 -12.699 2.677 1.789 1.00 52.31 H new ATOM 0 HG3 LYS A 55 -11.189 3.432 1.316 1.00 52.31 H new ATOM 0 HD2 LYS A 55 -13.915 4.801 1.430 1.00 50.34 H new ATOM 0 HD3 LYS A 55 -12.610 5.015 2.579 1.00 50.34 H new ATOM 0 HE2 LYS A 55 -11.176 5.996 0.834 1.00 24.11 H new ATOM 0 HE3 LYS A 55 -12.391 5.679 -0.388 1.00 24.11 H new ATOM 0 HZ1 LYS A 55 -12.454 7.973 0.335 1.00 24.32 H new ATOM 0 HZ2 LYS A 55 -13.901 7.192 0.760 1.00 24.32 H new ATOM 0 HZ3 LYS A 55 -12.723 7.499 1.944 1.00 24.32 H new ATOM 882 N ARG A 56 -11.758 2.235 -3.151 1.00 11.12 N ATOM 883 CA ARG A 56 -12.042 2.137 -4.590 1.00 33.54 C ATOM 884 C ARG A 56 -11.679 0.751 -5.156 1.00 40.44 C ATOM 885 O ARG A 56 -12.249 0.309 -6.154 1.00 12.42 O ATOM 886 CB ARG A 56 -11.281 3.250 -5.330 1.00 53.30 C ATOM 887 CG ARG A 56 -11.735 4.649 -4.918 1.00 43.23 C ATOM 888 CD ARG A 56 -10.693 5.719 -5.223 1.00 13.24 C ATOM 889 NE ARG A 56 -10.420 5.867 -6.652 1.00 65.20 N ATOM 890 CZ ARG A 56 -9.788 6.890 -7.164 1.00 32.32 C ATOM 891 NH1 ARG A 56 -9.374 7.858 -6.402 1.00 61.10 N ATOM 892 NH2 ARG A 56 -9.555 6.941 -8.436 1.00 55.43 N ATOM 0 H ARG A 56 -11.023 2.903 -2.919 1.00 11.12 H new ATOM 0 HA ARG A 56 -13.114 2.264 -4.741 1.00 33.54 H new ATOM 0 HB2 ARG A 56 -10.214 3.147 -5.135 1.00 53.30 H new ATOM 0 HB3 ARG A 56 -11.422 3.128 -6.404 1.00 53.30 H new ATOM 0 HG2 ARG A 56 -12.663 4.893 -5.436 1.00 43.23 H new ATOM 0 HG3 ARG A 56 -11.955 4.656 -3.850 1.00 43.23 H new ATOM 0 HD2 ARG A 56 -11.035 6.674 -4.824 1.00 13.24 H new ATOM 0 HD3 ARG A 56 -9.766 5.472 -4.706 1.00 13.24 H new ATOM 0 HE ARG A 56 -10.740 5.132 -7.283 1.00 65.20 H new ATOM 0 HH11 ARG A 56 -9.542 7.823 -5.396 1.00 61.10 H new ATOM 0 HH12 ARG A 56 -8.881 8.653 -6.809 1.00 61.10 H new ATOM 0 HH21 ARG A 56 -9.865 6.181 -9.042 1.00 55.43 H new ATOM 0 HH22 ARG A 56 -9.062 7.741 -8.832 1.00 55.43 H new ATOM 906 N TYR A 57 -10.731 0.073 -4.512 1.00 42.55 N ATOM 907 CA TYR A 57 -10.343 -1.293 -4.894 1.00 63.24 C ATOM 908 C TYR A 57 -11.443 -2.306 -4.532 1.00 60.41 C ATOM 909 O TYR A 57 -11.812 -3.161 -5.344 1.00 73.15 O ATOM 910 CB TYR A 57 -9.022 -1.675 -4.202 1.00 25.33 C ATOM 911 CG TYR A 57 -8.600 -3.119 -4.410 1.00 54.35 C ATOM 912 CD1 TYR A 57 -8.076 -3.543 -5.626 1.00 72.32 C ATOM 913 CD2 TYR A 57 -8.724 -4.059 -3.389 1.00 72.11 C ATOM 914 CE1 TYR A 57 -7.689 -4.854 -5.819 1.00 3.54 C ATOM 915 CE2 TYR A 57 -8.338 -5.373 -3.576 1.00 1.41 C ATOM 916 CZ TYR A 57 -7.822 -5.764 -4.792 1.00 12.21 C ATOM 917 OH TYR A 57 -7.438 -7.071 -4.985 1.00 75.14 O ATOM 0 H TYR A 57 -10.212 0.446 -3.717 1.00 42.55 H new ATOM 0 HA TYR A 57 -10.205 -1.319 -5.975 1.00 63.24 H new ATOM 0 HB2 TYR A 57 -8.231 -1.021 -4.570 1.00 25.33 H new ATOM 0 HB3 TYR A 57 -9.119 -1.488 -3.133 1.00 25.33 H new ATOM 0 HD1 TYR A 57 -7.970 -2.834 -6.434 1.00 72.32 H new ATOM 0 HD2 TYR A 57 -9.129 -3.756 -2.435 1.00 72.11 H new ATOM 0 HE1 TYR A 57 -7.284 -5.165 -6.770 1.00 3.54 H new ATOM 0 HE2 TYR A 57 -8.440 -6.089 -2.774 1.00 1.41 H new ATOM 0 HH TYR A 57 -7.595 -7.583 -4.164 1.00 75.14 H new ATOM 927 N GLU A 58 -11.958 -2.207 -3.307 1.00 63.25 N ATOM 928 CA GLU A 58 -12.991 -3.131 -2.816 1.00 42.15 C ATOM 929 C GLU A 58 -14.401 -2.742 -3.295 1.00 12.21 C ATOM 930 O GLU A 58 -15.307 -3.580 -3.335 1.00 3.11 O ATOM 931 CB GLU A 58 -12.931 -3.206 -1.283 1.00 12.25 C ATOM 932 CG GLU A 58 -11.642 -3.850 -0.766 1.00 61.23 C ATOM 933 CD GLU A 58 -11.518 -3.826 0.749 1.00 62.22 C ATOM 934 OE1 GLU A 58 -12.416 -4.347 1.433 1.00 62.22 O ATOM 935 OE2 GLU A 58 -10.511 -3.299 1.263 1.00 2.54 O ATOM 0 H GLU A 58 -11.679 -1.496 -2.632 1.00 63.25 H new ATOM 0 HA GLU A 58 -12.784 -4.116 -3.234 1.00 42.15 H new ATOM 0 HB2 GLU A 58 -13.019 -2.200 -0.872 1.00 12.25 H new ATOM 0 HB3 GLU A 58 -13.786 -3.775 -0.919 1.00 12.25 H new ATOM 0 HG2 GLU A 58 -11.598 -4.883 -1.110 1.00 61.23 H new ATOM 0 HG3 GLU A 58 -10.787 -3.333 -1.201 1.00 61.23 H new ATOM 942 N ASP A 59 -14.585 -1.477 -3.666 1.00 33.32 N ATOM 943 CA ASP A 59 -15.854 -1.014 -4.238 1.00 32.43 C ATOM 944 C ASP A 59 -15.642 -0.397 -5.637 1.00 52.40 C ATOM 945 O ASP A 59 -15.597 0.828 -5.787 1.00 51.12 O ATOM 946 CB ASP A 59 -16.522 0.014 -3.315 1.00 33.22 C ATOM 947 CG ASP A 59 -16.726 -0.503 -1.899 1.00 0.54 C ATOM 948 OD1 ASP A 59 -17.567 -1.405 -1.699 1.00 75.41 O ATOM 949 OD2 ASP A 59 -16.067 0.013 -0.972 1.00 23.54 O ATOM 0 H ASP A 59 -13.873 -0.751 -3.582 1.00 33.32 H new ATOM 0 HA ASP A 59 -16.507 -1.882 -4.336 1.00 32.43 H new ATOM 0 HB2 ASP A 59 -15.911 0.916 -3.282 1.00 33.22 H new ATOM 0 HB3 ASP A 59 -17.487 0.298 -3.735 1.00 33.22 H new