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 -160:sc=-0.00699 USER MOD Set 1.2: A 44 HIS : no HD1:sc= -1.18 K(o=-1.2,f=0.29) USER MOD Single : A 12 TYR OH : rot 53:sc= 0.034 USER MOD Single : A 15 THR OG1 : rot 35:sc= 0.566 USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= 0.993 (180deg=0.964) USER MOD Single : A 20 LYS NZ :NH3+ -159:sc= -0.108 (180deg=-0.511) USER MOD Single : A 23 GLN : amide:sc= -0.0567 X(o=-0.057,f=-0.053) USER MOD Single : A 24 THR OG1 : rot 140:sc= 0.0725 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= -0.92 K(o=-0.92,f=-1.7) USER MOD Single : A 34 HIS : no HD1:sc= 0.583 K(o=0.58,f=-1.9!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 73:sc= 1.23 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -4.38! K(o=-4.4!,f=-0.12) USER MOD Single : A 51 MET CE :methyl 162:sc= -0.105 (180deg=-0.526) USER MOD Single : A 54 LYS NZ :NH3+ -161:sc= 1.24 (180deg=0.625) USER MOD Single : A 55 LYS NZ :NH3+ 172:sc= -0.767 (180deg=-0.891) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 157 N GLU A 10 -10.405 -8.476 0.007 1.00 14.12 N ATOM 158 CA GLU A 10 -9.735 -7.875 1.173 1.00 1.11 C ATOM 159 C GLU A 10 -8.337 -7.340 0.822 1.00 45.13 C ATOM 160 O GLU A 10 -7.504 -8.064 0.268 1.00 53.05 O ATOM 161 CB GLU A 10 -9.616 -8.923 2.292 1.00 54.02 C ATOM 162 CG GLU A 10 -10.936 -9.614 2.635 1.00 33.44 C ATOM 163 CD GLU A 10 -10.773 -10.732 3.653 1.00 1.02 C ATOM 164 OE1 GLU A 10 -10.056 -11.710 3.358 1.00 33.33 O ATOM 165 OE2 GLU A 10 -11.366 -10.644 4.751 1.00 31.24 O ATOM 0 HA GLU A 10 -10.340 -7.031 1.505 1.00 1.11 H new ATOM 0 HB2 GLU A 10 -8.889 -9.678 1.994 1.00 54.02 H new ATOM 0 HB3 GLU A 10 -9.226 -8.441 3.188 1.00 54.02 H new ATOM 0 HG2 GLU A 10 -11.637 -8.875 3.024 1.00 33.44 H new ATOM 0 HG3 GLU A 10 -11.375 -10.021 1.724 1.00 33.44 H new ATOM 172 N ALA A 11 -8.087 -6.073 1.149 1.00 33.04 N ATOM 173 CA ALA A 11 -6.764 -5.462 0.964 1.00 13.44 C ATOM 174 C ALA A 11 -6.192 -4.952 2.297 1.00 3.41 C ATOM 175 O ALA A 11 -6.937 -4.662 3.234 1.00 33.52 O ATOM 176 CB ALA A 11 -6.852 -4.322 -0.046 1.00 14.22 C ATOM 0 H ALA A 11 -8.785 -5.444 1.546 1.00 33.04 H new ATOM 0 HA ALA A 11 -6.088 -6.227 0.582 1.00 13.44 H new ATOM 0 HB1 ALA A 11 -5.867 -3.875 -0.177 1.00 14.22 H new ATOM 0 HB2 ALA A 11 -7.205 -4.709 -1.002 1.00 14.22 H new ATOM 0 HB3 ALA A 11 -7.548 -3.566 0.318 1.00 14.22 H new ATOM 182 N TYR A 12 -4.867 -4.847 2.379 1.00 11.20 N ATOM 183 CA TYR A 12 -4.199 -4.342 3.584 1.00 41.20 C ATOM 184 C TYR A 12 -3.030 -3.407 3.233 1.00 25.13 C ATOM 185 O TYR A 12 -2.306 -3.628 2.259 1.00 70.43 O ATOM 186 CB TYR A 12 -3.714 -5.510 4.461 1.00 73.11 C ATOM 187 CG TYR A 12 -2.733 -6.456 3.785 1.00 43.25 C ATOM 188 CD1 TYR A 12 -3.170 -7.407 2.870 1.00 13.42 C ATOM 189 CD2 TYR A 12 -1.372 -6.408 4.076 1.00 52.03 C ATOM 190 CE1 TYR A 12 -2.285 -8.283 2.268 1.00 35.53 C ATOM 191 CE2 TYR A 12 -0.482 -7.278 3.475 1.00 62.14 C ATOM 192 CZ TYR A 12 -0.943 -8.212 2.571 1.00 23.14 C ATOM 193 OH TYR A 12 -0.059 -9.089 1.978 1.00 44.41 O ATOM 0 H TYR A 12 -4.231 -5.105 1.625 1.00 11.20 H new ATOM 0 HA TYR A 12 -4.928 -3.760 4.148 1.00 41.20 H new ATOM 0 HB2 TYR A 12 -3.244 -5.102 5.356 1.00 73.11 H new ATOM 0 HB3 TYR A 12 -4.581 -6.083 4.789 1.00 73.11 H new ATOM 0 HD1 TYR A 12 -4.220 -7.463 2.625 1.00 13.42 H new ATOM 0 HD2 TYR A 12 -1.006 -5.679 4.783 1.00 52.03 H new ATOM 0 HE1 TYR A 12 -2.644 -9.019 1.564 1.00 35.53 H new ATOM 0 HE2 TYR A 12 0.570 -7.227 3.712 1.00 62.14 H new ATOM 0 HH TYR A 12 -0.166 -9.053 1.004 1.00 44.41 H new ATOM 203 N ILE A 13 -2.861 -2.355 4.031 1.00 51.43 N ATOM 204 CA ILE A 13 -1.803 -1.363 3.806 1.00 74.14 C ATOM 205 C ILE A 13 -0.539 -1.693 4.617 1.00 72.50 C ATOM 206 O ILE A 13 -0.612 -1.959 5.818 1.00 41.31 O ATOM 207 CB ILE A 13 -2.297 0.055 4.190 1.00 43.15 C ATOM 208 CG1 ILE A 13 -3.583 0.399 3.417 1.00 23.23 C ATOM 209 CG2 ILE A 13 -1.211 1.101 3.927 1.00 3.44 C ATOM 210 CD1 ILE A 13 -4.204 1.722 3.820 1.00 54.35 C ATOM 0 H ILE A 13 -3.445 -2.164 4.845 1.00 51.43 H new ATOM 0 HA ILE A 13 -1.554 -1.391 2.745 1.00 74.14 H new ATOM 0 HB ILE A 13 -2.520 0.064 5.257 1.00 43.15 H new ATOM 0 HG12 ILE A 13 -3.359 0.423 2.351 1.00 23.23 H new ATOM 0 HG13 ILE A 13 -4.312 -0.396 3.572 1.00 23.23 H new ATOM 0 HG21 ILE A 13 -1.582 2.088 4.204 1.00 3.44 H new ATOM 0 HG22 ILE A 13 -0.327 0.865 4.520 1.00 3.44 H new ATOM 0 HG23 ILE A 13 -0.949 1.096 2.869 1.00 3.44 H new ATOM 0 HD11 ILE A 13 -5.106 1.895 3.232 1.00 54.35 H new ATOM 0 HD12 ILE A 13 -4.461 1.696 4.879 1.00 54.35 H new ATOM 0 HD13 ILE A 13 -3.493 2.528 3.639 1.00 54.35 H new ATOM 222 N VAL A 14 0.617 -1.674 3.956 1.00 64.54 N ATOM 223 CA VAL A 14 1.903 -1.944 4.613 1.00 21.42 C ATOM 224 C VAL A 14 2.833 -0.724 4.535 1.00 24.51 C ATOM 225 O VAL A 14 3.074 -0.182 3.455 1.00 60.52 O ATOM 226 CB VAL A 14 2.612 -3.162 3.970 1.00 71.21 C ATOM 227 CG1 VAL A 14 3.955 -3.437 4.646 1.00 23.11 C ATOM 228 CG2 VAL A 14 1.713 -4.394 4.026 1.00 43.13 C ATOM 0 H VAL A 14 0.693 -1.473 2.959 1.00 64.54 H new ATOM 0 HA VAL A 14 1.688 -2.164 5.659 1.00 21.42 H new ATOM 0 HB VAL A 14 2.809 -2.927 2.924 1.00 71.21 H new ATOM 0 HG11 VAL A 14 4.430 -4.297 4.174 1.00 23.11 H new ATOM 0 HG12 VAL A 14 4.600 -2.564 4.543 1.00 23.11 H new ATOM 0 HG13 VAL A 14 3.794 -3.646 5.704 1.00 23.11 H new ATOM 0 HG21 VAL A 14 2.227 -5.240 3.570 1.00 43.13 H new ATOM 0 HG22 VAL A 14 1.480 -4.628 5.065 1.00 43.13 H new ATOM 0 HG23 VAL A 14 0.789 -4.195 3.483 1.00 43.13 H new ATOM 238 N THR A 15 3.360 -0.299 5.683 1.00 45.21 N ATOM 239 CA THR A 15 4.270 0.855 5.736 1.00 32.43 C ATOM 240 C THR A 15 5.729 0.447 5.489 1.00 74.02 C ATOM 241 O THR A 15 6.340 -0.257 6.297 1.00 33.11 O ATOM 242 CB THR A 15 4.187 1.579 7.102 1.00 74.21 C ATOM 243 OG1 THR A 15 4.504 0.673 8.170 1.00 3.21 O ATOM 244 CG2 THR A 15 2.800 2.173 7.328 1.00 71.13 C ATOM 0 H THR A 15 3.176 -0.732 6.588 1.00 45.21 H new ATOM 0 HA THR A 15 3.948 1.530 4.943 1.00 32.43 H new ATOM 0 HB THR A 15 4.914 2.391 7.091 1.00 74.21 H new ATOM 0 HG1 THR A 15 5.187 0.038 7.868 1.00 3.21 H new ATOM 0 HG21 THR A 15 2.772 2.675 8.295 1.00 71.13 H new ATOM 0 HG22 THR A 15 2.579 2.892 6.539 1.00 71.13 H new ATOM 0 HG23 THR A 15 2.056 1.377 7.311 1.00 71.13 H new ATOM 252 N ILE A 16 6.278 0.892 4.362 1.00 53.20 N ATOM 253 CA ILE A 16 7.696 0.689 4.035 1.00 62.10 C ATOM 254 C ILE A 16 8.436 2.035 3.982 1.00 60.33 C ATOM 255 O ILE A 16 7.830 3.094 4.143 1.00 43.41 O ATOM 256 CB ILE A 16 7.884 -0.031 2.671 1.00 21.32 C ATOM 257 CG1 ILE A 16 7.435 0.877 1.513 1.00 1.33 C ATOM 258 CG2 ILE A 16 7.118 -1.353 2.650 1.00 34.40 C ATOM 259 CD1 ILE A 16 7.791 0.347 0.139 1.00 31.52 C ATOM 0 H ILE A 16 5.758 1.403 3.648 1.00 53.20 H new ATOM 0 HA ILE A 16 8.110 0.060 4.823 1.00 62.10 H new ATOM 0 HB ILE A 16 8.944 -0.249 2.542 1.00 21.32 H new ATOM 0 HG12 ILE A 16 6.355 1.013 1.570 1.00 1.33 H new ATOM 0 HG13 ILE A 16 7.887 1.861 1.640 1.00 1.33 H new ATOM 0 HG21 ILE A 16 7.262 -1.842 1.687 1.00 34.40 H new ATOM 0 HG22 ILE A 16 7.488 -2.001 3.445 1.00 34.40 H new ATOM 0 HG23 ILE A 16 6.056 -1.161 2.804 1.00 34.40 H new ATOM 0 HD11 ILE A 16 7.440 1.044 -0.622 1.00 31.52 H new ATOM 0 HD12 ILE A 16 8.873 0.238 0.060 1.00 31.52 H new ATOM 0 HD13 ILE A 16 7.316 -0.623 -0.011 1.00 31.52 H new ATOM 271 N GLU A 17 9.747 1.997 3.759 1.00 15.31 N ATOM 272 CA GLU A 17 10.538 3.227 3.636 1.00 21.13 C ATOM 273 C GLU A 17 11.610 3.112 2.538 1.00 61.33 C ATOM 274 O GLU A 17 12.408 2.173 2.519 1.00 31.15 O ATOM 275 CB GLU A 17 11.173 3.578 4.989 1.00 3.14 C ATOM 276 CG GLU A 17 12.024 2.465 5.591 1.00 72.31 C ATOM 277 CD GLU A 17 12.429 2.756 7.028 1.00 44.14 C ATOM 278 OE1 GLU A 17 13.481 3.390 7.241 1.00 51.53 O ATOM 279 OE2 GLU A 17 11.687 2.346 7.949 1.00 12.34 O ATOM 0 H GLU A 17 10.285 1.136 3.660 1.00 15.31 H new ATOM 0 HA GLU A 17 9.866 4.032 3.340 1.00 21.13 H new ATOM 0 HB2 GLU A 17 11.792 4.467 4.867 1.00 3.14 H new ATOM 0 HB3 GLU A 17 10.381 3.835 5.693 1.00 3.14 H new ATOM 0 HG2 GLU A 17 11.469 1.528 5.556 1.00 72.31 H new ATOM 0 HG3 GLU A 17 12.919 2.328 4.985 1.00 72.31 H new ATOM 286 N LYS A 18 11.612 4.073 1.619 1.00 21.54 N ATOM 287 CA LYS A 18 12.580 4.102 0.512 1.00 65.14 C ATOM 288 C LYS A 18 13.657 5.172 0.758 1.00 71.22 C ATOM 289 O LYS A 18 13.539 5.980 1.677 1.00 30.23 O ATOM 290 CB LYS A 18 11.867 4.394 -0.820 1.00 1.12 C ATOM 291 CG LYS A 18 10.792 3.377 -1.204 1.00 72.31 C ATOM 292 CD LYS A 18 10.096 3.774 -2.509 1.00 64.04 C ATOM 293 CE LYS A 18 8.893 2.889 -2.829 1.00 20.23 C ATOM 294 NZ LYS A 18 9.284 1.498 -3.183 1.00 74.22 N ATOM 0 H LYS A 18 10.951 4.850 1.614 1.00 21.54 H new ATOM 0 HA LYS A 18 13.056 3.123 0.459 1.00 65.14 H new ATOM 0 HB2 LYS A 18 11.410 5.382 -0.763 1.00 1.12 H new ATOM 0 HB3 LYS A 18 12.612 4.433 -1.615 1.00 1.12 H new ATOM 0 HG2 LYS A 18 11.243 2.391 -1.315 1.00 72.31 H new ATOM 0 HG3 LYS A 18 10.056 3.303 -0.404 1.00 72.31 H new ATOM 0 HD2 LYS A 18 9.770 4.812 -2.441 1.00 64.04 H new ATOM 0 HD3 LYS A 18 10.812 3.718 -3.329 1.00 64.04 H new ATOM 0 HE2 LYS A 18 8.224 2.867 -1.969 1.00 20.23 H new ATOM 0 HE3 LYS A 18 8.334 3.327 -3.656 1.00 20.23 H new ATOM 0 HZ1 LYS A 18 8.430 0.914 -3.292 1.00 74.22 H new ATOM 0 HZ2 LYS A 18 9.816 1.504 -4.077 1.00 74.22 H new ATOM 0 HZ3 LYS A 18 9.880 1.102 -2.428 1.00 74.22 H new ATOM 308 N GLY A 19 14.705 5.173 -0.061 1.00 30.14 N ATOM 309 CA GLY A 19 15.749 6.189 0.059 1.00 32.22 C ATOM 310 C GLY A 19 16.981 5.711 0.825 1.00 12.42 C ATOM 311 O GLY A 19 17.136 4.516 1.092 1.00 24.31 O ATOM 0 H GLY A 19 14.854 4.492 -0.806 1.00 30.14 H new ATOM 0 HA2 GLY A 19 16.052 6.506 -0.939 1.00 32.22 H new ATOM 0 HA3 GLY A 19 15.337 7.065 0.560 1.00 32.22 H new ATOM 315 N LYS A 20 17.859 6.650 1.177 1.00 23.13 N ATOM 316 CA LYS A 20 19.108 6.334 1.889 1.00 24.25 C ATOM 317 C LYS A 20 18.850 5.888 3.338 1.00 62.32 C ATOM 318 O LYS A 20 17.965 6.421 4.008 1.00 41.41 O ATOM 319 CB LYS A 20 20.035 7.558 1.901 1.00 2.33 C ATOM 320 CG LYS A 20 20.527 7.974 0.517 1.00 30.25 C ATOM 321 CD LYS A 20 21.454 9.186 0.586 1.00 43.13 C ATOM 322 CE LYS A 20 22.143 9.445 -0.748 1.00 13.33 C ATOM 323 NZ LYS A 20 22.982 8.290 -1.166 1.00 10.05 N ATOM 0 H LYS A 20 17.732 7.643 0.981 1.00 23.13 H new ATOM 0 HA LYS A 20 19.580 5.509 1.356 1.00 24.25 H new ATOM 0 HB2 LYS A 20 19.508 8.397 2.356 1.00 2.33 H new ATOM 0 HB3 LYS A 20 20.897 7.343 2.533 1.00 2.33 H new ATOM 0 HG2 LYS A 20 21.053 7.140 0.052 1.00 30.25 H new ATOM 0 HG3 LYS A 20 19.672 8.206 -0.118 1.00 30.25 H new ATOM 0 HD2 LYS A 20 20.881 10.066 0.877 1.00 43.13 H new ATOM 0 HD3 LYS A 20 22.206 9.026 1.359 1.00 43.13 H new ATOM 0 HE2 LYS A 20 21.392 9.645 -1.513 1.00 13.33 H new ATOM 0 HE3 LYS A 20 22.764 10.337 -0.670 1.00 13.33 H new ATOM 0 HZ1 LYS A 20 23.693 8.609 -1.855 1.00 10.05 H new ATOM 0 HZ2 LYS A 20 23.461 7.890 -0.334 1.00 10.05 H new ATOM 0 HZ3 LYS A 20 22.379 7.563 -1.602 1.00 10.05 H new ATOM 337 N PRO A 21 19.636 4.914 3.850 1.00 62.20 N ATOM 338 CA PRO A 21 19.531 4.467 5.251 1.00 52.21 C ATOM 339 C PRO A 21 19.662 5.642 6.238 1.00 13.14 C ATOM 340 O PRO A 21 20.679 6.341 6.266 1.00 43.14 O ATOM 341 CB PRO A 21 20.699 3.472 5.410 1.00 4.14 C ATOM 342 CG PRO A 21 21.577 3.696 4.222 1.00 4.13 C ATOM 343 CD PRO A 21 20.672 4.168 3.119 1.00 34.12 C ATOM 0 HA PRO A 21 18.561 4.020 5.470 1.00 52.21 H new ATOM 0 HB2 PRO A 21 21.242 3.649 6.338 1.00 4.14 H new ATOM 0 HB3 PRO A 21 20.338 2.444 5.443 1.00 4.14 H new ATOM 0 HG2 PRO A 21 22.346 4.437 4.440 1.00 4.13 H new ATOM 0 HG3 PRO A 21 22.091 2.778 3.938 1.00 4.13 H new ATOM 0 HD2 PRO A 21 21.199 4.801 2.405 1.00 34.12 H new ATOM 0 HD3 PRO A 21 20.251 3.335 2.556 1.00 34.12 H new ATOM 351 N GLY A 22 18.617 5.862 7.034 1.00 1.44 N ATOM 352 CA GLY A 22 18.575 7.014 7.931 1.00 31.20 C ATOM 353 C GLY A 22 17.752 8.165 7.360 1.00 35.25 C ATOM 354 O GLY A 22 16.904 8.740 8.046 1.00 32.42 O ATOM 0 H GLY A 22 17.793 5.262 7.076 1.00 1.44 H new ATOM 0 HA2 GLY A 22 18.154 6.710 8.889 1.00 31.20 H new ATOM 0 HA3 GLY A 22 19.591 7.358 8.124 1.00 31.20 H new ATOM 358 N GLN A 23 18.002 8.504 6.096 1.00 3.23 N ATOM 359 CA GLN A 23 17.237 9.544 5.399 1.00 21.24 C ATOM 360 C GLN A 23 16.156 8.914 4.503 1.00 64.02 C ATOM 361 O GLN A 23 16.142 9.115 3.285 1.00 11.11 O ATOM 362 CB GLN A 23 18.175 10.421 4.549 1.00 23.21 C ATOM 363 CG GLN A 23 19.234 11.174 5.348 1.00 71.01 C ATOM 364 CD GLN A 23 18.634 12.145 6.352 1.00 73.12 C ATOM 365 OE1 GLN A 23 18.359 13.300 6.036 1.00 4.42 O ATOM 366 NE2 GLN A 23 18.456 11.699 7.576 1.00 2.14 N ATOM 0 H GLN A 23 18.732 8.072 5.529 1.00 3.23 H new ATOM 0 HA GLN A 23 16.750 10.168 6.149 1.00 21.24 H new ATOM 0 HB2 GLN A 23 18.674 9.790 3.813 1.00 23.21 H new ATOM 0 HB3 GLN A 23 17.574 11.143 3.995 1.00 23.21 H new ATOM 0 HG2 GLN A 23 19.864 10.457 5.875 1.00 71.01 H new ATOM 0 HG3 GLN A 23 19.880 11.721 4.661 1.00 71.01 H new ATOM 0 HE21 GLN A 23 18.694 10.734 7.807 1.00 2.14 H new ATOM 0 HE22 GLN A 23 18.080 12.318 8.295 1.00 2.14 H new ATOM 375 N THR A 24 15.238 8.168 5.113 1.00 43.34 N ATOM 376 CA THR A 24 14.223 7.414 4.360 1.00 0.22 C ATOM 377 C THR A 24 12.870 8.136 4.287 1.00 51.32 C ATOM 378 O THR A 24 12.530 8.950 5.150 1.00 2.25 O ATOM 379 CB THR A 24 13.984 6.016 4.973 1.00 0.43 C ATOM 380 OG1 THR A 24 13.683 6.128 6.373 1.00 11.11 O ATOM 381 CG2 THR A 24 15.191 5.109 4.779 1.00 34.34 C ATOM 0 H THR A 24 15.171 8.066 6.126 1.00 43.34 H new ATOM 0 HA THR A 24 14.628 7.323 3.352 1.00 0.22 H new ATOM 0 HB THR A 24 13.135 5.571 4.455 1.00 0.43 H new ATOM 0 HG1 THR A 24 12.973 5.494 6.607 1.00 11.11 H new ATOM 0 HG21 THR A 24 14.988 4.134 5.222 1.00 34.34 H new ATOM 0 HG22 THR A 24 15.389 4.989 3.714 1.00 34.34 H new ATOM 0 HG23 THR A 24 16.061 5.553 5.262 1.00 34.34 H new ATOM 389 N VAL A 25 12.105 7.822 3.242 1.00 41.32 N ATOM 390 CA VAL A 25 10.742 8.339 3.068 1.00 23.31 C ATOM 391 C VAL A 25 9.712 7.209 3.241 1.00 21.34 C ATOM 392 O VAL A 25 9.815 6.162 2.595 1.00 42.52 O ATOM 393 CB VAL A 25 10.553 8.985 1.670 1.00 10.12 C ATOM 394 CG1 VAL A 25 9.145 9.562 1.516 1.00 31.11 C ATOM 395 CG2 VAL A 25 11.611 10.061 1.426 1.00 62.42 C ATOM 0 H VAL A 25 12.410 7.203 2.491 1.00 41.32 H new ATOM 0 HA VAL A 25 10.586 9.102 3.831 1.00 23.31 H new ATOM 0 HB VAL A 25 10.678 8.205 0.919 1.00 10.12 H new ATOM 0 HG11 VAL A 25 9.041 10.008 0.527 1.00 31.11 H new ATOM 0 HG12 VAL A 25 8.410 8.765 1.634 1.00 31.11 H new ATOM 0 HG13 VAL A 25 8.979 10.324 2.277 1.00 31.11 H new ATOM 0 HG21 VAL A 25 11.461 10.502 0.440 1.00 62.42 H new ATOM 0 HG22 VAL A 25 11.524 10.836 2.187 1.00 62.42 H new ATOM 0 HG23 VAL A 25 12.604 9.613 1.476 1.00 62.42 H new ATOM 405 N THR A 26 8.730 7.418 4.115 1.00 20.33 N ATOM 406 CA THR A 26 7.707 6.397 4.392 1.00 72.15 C ATOM 407 C THR A 26 6.708 6.245 3.234 1.00 1.31 C ATOM 408 O THR A 26 5.951 7.166 2.924 1.00 75.50 O ATOM 409 CB THR A 26 6.920 6.718 5.688 1.00 73.23 C ATOM 410 OG1 THR A 26 7.825 6.828 6.795 1.00 43.01 O ATOM 411 CG2 THR A 26 5.879 5.639 5.989 1.00 15.02 C ATOM 0 H THR A 26 8.616 8.282 4.646 1.00 20.33 H new ATOM 0 HA THR A 26 8.248 5.459 4.515 1.00 72.15 H new ATOM 0 HB THR A 26 6.401 7.665 5.538 1.00 73.23 H new ATOM 0 HG1 THR A 26 7.321 7.033 7.610 1.00 43.01 H new ATOM 0 HG21 THR A 26 5.345 5.894 6.904 1.00 15.02 H new ATOM 0 HG22 THR A 26 5.172 5.575 5.162 1.00 15.02 H new ATOM 0 HG23 THR A 26 6.377 4.678 6.116 1.00 15.02 H new ATOM 419 N TRP A 27 6.709 5.072 2.607 1.00 64.13 N ATOM 420 CA TRP A 27 5.765 4.752 1.530 1.00 44.13 C ATOM 421 C TRP A 27 4.743 3.701 1.985 1.00 24.24 C ATOM 422 O TRP A 27 5.081 2.759 2.702 1.00 41.45 O ATOM 423 CB TRP A 27 6.518 4.238 0.293 1.00 53.31 C ATOM 424 CG TRP A 27 7.203 5.316 -0.492 1.00 0.31 C ATOM 425 CD1 TRP A 27 8.399 5.909 -0.208 1.00 41.03 C ATOM 426 CD2 TRP A 27 6.727 5.927 -1.698 1.00 13.44 C ATOM 427 NE1 TRP A 27 8.698 6.848 -1.164 1.00 33.43 N ATOM 428 CE2 TRP A 27 7.688 6.880 -2.087 1.00 51.15 C ATOM 429 CE3 TRP A 27 5.587 5.760 -2.487 1.00 52.05 C ATOM 430 CZ2 TRP A 27 7.540 7.664 -3.228 1.00 4.14 C ATOM 431 CZ3 TRP A 27 5.442 6.538 -3.619 1.00 12.55 C ATOM 432 CH2 TRP A 27 6.413 7.480 -3.980 1.00 22.20 C ATOM 0 H TRP A 27 7.359 4.317 2.826 1.00 64.13 H new ATOM 0 HA TRP A 27 5.231 5.667 1.273 1.00 44.13 H new ATOM 0 HB2 TRP A 27 7.260 3.505 0.610 1.00 53.31 H new ATOM 0 HB3 TRP A 27 5.815 3.718 -0.358 1.00 53.31 H new ATOM 0 HD1 TRP A 27 9.019 5.674 0.644 1.00 41.03 H new ATOM 0 HE1 TRP A 27 9.537 7.428 -1.183 1.00 33.43 H new ATOM 0 HE3 TRP A 27 4.833 5.036 -2.217 1.00 52.05 H new ATOM 0 HZ2 TRP A 27 8.288 8.391 -3.509 1.00 4.14 H new ATOM 0 HZ3 TRP A 27 4.564 6.418 -4.237 1.00 12.55 H new ATOM 0 HH2 TRP A 27 6.269 8.073 -4.871 1.00 22.20 H new ATOM 443 N TYR A 28 3.498 3.863 1.560 1.00 53.33 N ATOM 444 CA TYR A 28 2.429 2.918 1.896 1.00 40.24 C ATOM 445 C TYR A 28 2.110 2.005 0.702 1.00 23.31 C ATOM 446 O TYR A 28 1.646 2.472 -0.342 1.00 41.21 O ATOM 447 CB TYR A 28 1.161 3.683 2.304 1.00 3.14 C ATOM 448 CG TYR A 28 1.366 4.676 3.435 1.00 44.34 C ATOM 449 CD1 TYR A 28 1.926 5.928 3.195 1.00 50.14 C ATOM 450 CD2 TYR A 28 0.985 4.371 4.737 1.00 13.33 C ATOM 451 CE1 TYR A 28 2.103 6.840 4.217 1.00 35.14 C ATOM 452 CE2 TYR A 28 1.154 5.282 5.764 1.00 33.43 C ATOM 453 CZ TYR A 28 1.712 6.516 5.498 1.00 71.23 C ATOM 454 OH TYR A 28 1.874 7.433 6.513 1.00 61.03 O ATOM 0 H TYR A 28 3.197 4.644 0.977 1.00 53.33 H new ATOM 0 HA TYR A 28 2.770 2.302 2.728 1.00 40.24 H new ATOM 0 HB2 TYR A 28 0.776 4.215 1.434 1.00 3.14 H new ATOM 0 HB3 TYR A 28 0.397 2.964 2.601 1.00 3.14 H new ATOM 0 HD1 TYR A 28 2.227 6.191 2.192 1.00 50.14 H new ATOM 0 HD2 TYR A 28 0.550 3.406 4.950 1.00 13.33 H new ATOM 0 HE1 TYR A 28 2.546 7.803 4.013 1.00 35.14 H new ATOM 0 HE2 TYR A 28 0.851 5.029 6.769 1.00 33.43 H new ATOM 0 HH TYR A 28 1.548 7.051 7.354 1.00 61.03 H new ATOM 464 N GLN A 29 2.363 0.706 0.856 1.00 11.13 N ATOM 465 CA GLN A 29 2.032 -0.271 -0.189 1.00 43.41 C ATOM 466 C GLN A 29 0.658 -0.907 0.049 1.00 23.12 C ATOM 467 O GLN A 29 0.428 -1.556 1.072 1.00 53.43 O ATOM 468 CB GLN A 29 3.091 -1.383 -0.269 1.00 53.34 C ATOM 469 CG GLN A 29 4.476 -0.903 -0.686 1.00 43.32 C ATOM 470 CD GLN A 29 5.451 -2.052 -0.900 1.00 45.40 C ATOM 471 OE1 GLN A 29 5.355 -3.094 -0.260 1.00 45.41 O ATOM 472 NE2 GLN A 29 6.391 -1.874 -1.804 1.00 24.01 N ATOM 0 H GLN A 29 2.794 0.304 1.689 1.00 11.13 H new ATOM 0 HA GLN A 29 2.012 0.276 -1.132 1.00 43.41 H new ATOM 0 HB2 GLN A 29 3.165 -1.868 0.704 1.00 53.34 H new ATOM 0 HB3 GLN A 29 2.753 -2.140 -0.977 1.00 53.34 H new ATOM 0 HG2 GLN A 29 4.395 -0.324 -1.606 1.00 43.32 H new ATOM 0 HG3 GLN A 29 4.870 -0.234 0.078 1.00 43.32 H new ATOM 0 HE21 GLN A 29 6.443 -0.995 -2.319 1.00 24.01 H new ATOM 0 HE22 GLN A 29 7.067 -2.615 -1.989 1.00 24.01 H new ATOM 481 N LEU A 30 -0.253 -0.722 -0.900 1.00 51.54 N ATOM 482 CA LEU A 30 -1.563 -1.372 -0.844 1.00 52.41 C ATOM 483 C LEU A 30 -1.475 -2.788 -1.428 1.00 20.54 C ATOM 484 O LEU A 30 -1.271 -2.964 -2.628 1.00 13.23 O ATOM 485 CB LEU A 30 -2.608 -0.549 -1.607 1.00 75.30 C ATOM 486 CG LEU A 30 -4.026 -1.139 -1.597 1.00 54.30 C ATOM 487 CD1 LEU A 30 -4.566 -1.232 -0.171 1.00 70.53 C ATOM 488 CD2 LEU A 30 -4.956 -0.314 -2.478 1.00 64.41 C ATOM 0 H LEU A 30 -0.112 -0.129 -1.717 1.00 51.54 H new ATOM 0 HA LEU A 30 -1.872 -1.438 0.199 1.00 52.41 H new ATOM 0 HB2 LEU A 30 -2.644 0.453 -1.179 1.00 75.30 H new ATOM 0 HB3 LEU A 30 -2.281 -0.443 -2.641 1.00 75.30 H new ATOM 0 HG LEU A 30 -3.979 -2.149 -2.004 1.00 54.30 H new ATOM 0 HD11 LEU A 30 -5.571 -1.653 -0.189 1.00 70.53 H new ATOM 0 HD12 LEU A 30 -3.915 -1.873 0.423 1.00 70.53 H new ATOM 0 HD13 LEU A 30 -4.597 -0.237 0.272 1.00 70.53 H new ATOM 0 HD21 LEU A 30 -5.956 -0.748 -2.458 1.00 64.41 H new ATOM 0 HD22 LEU A 30 -4.997 0.710 -2.106 1.00 64.41 H new ATOM 0 HD23 LEU A 30 -4.581 -0.313 -3.502 1.00 64.41 H new ATOM 500 N ARG A 31 -1.614 -3.793 -0.569 1.00 51.10 N ATOM 501 CA ARG A 31 -1.486 -5.195 -0.983 1.00 52.22 C ATOM 502 C ARG A 31 -2.797 -5.958 -0.729 1.00 22.42 C ATOM 503 O ARG A 31 -3.679 -5.462 -0.033 1.00 32.01 O ATOM 504 CB ARG A 31 -0.325 -5.847 -0.217 1.00 60.30 C ATOM 505 CG ARG A 31 0.948 -4.998 -0.219 1.00 64.42 C ATOM 506 CD ARG A 31 2.047 -5.593 0.654 1.00 21.22 C ATOM 507 NE ARG A 31 2.638 -6.793 0.073 1.00 20.51 N ATOM 508 CZ ARG A 31 2.991 -7.845 0.761 1.00 2.10 C ATOM 509 NH1 ARG A 31 2.790 -7.897 2.041 1.00 11.23 N ATOM 510 NH2 ARG A 31 3.544 -8.847 0.164 1.00 73.21 N ATOM 0 H ARG A 31 -1.816 -3.667 0.423 1.00 51.10 H new ATOM 0 HA ARG A 31 -1.278 -5.234 -2.052 1.00 52.22 H new ATOM 0 HB2 ARG A 31 -0.633 -6.027 0.813 1.00 60.30 H new ATOM 0 HB3 ARG A 31 -0.107 -6.819 -0.659 1.00 60.30 H new ATOM 0 HG2 ARG A 31 1.314 -4.899 -1.241 1.00 64.42 H new ATOM 0 HG3 ARG A 31 0.712 -3.994 0.133 1.00 64.42 H new ATOM 0 HD2 ARG A 31 2.827 -4.847 0.809 1.00 21.22 H new ATOM 0 HD3 ARG A 31 1.637 -5.833 1.635 1.00 21.22 H new ATOM 0 HE ARG A 31 2.785 -6.812 -0.936 1.00 20.51 H new ATOM 0 HH11 ARG A 31 2.352 -7.111 2.521 1.00 11.23 H new ATOM 0 HH12 ARG A 31 3.070 -8.724 2.568 1.00 11.23 H new ATOM 0 HH21 ARG A 31 3.704 -8.816 -0.843 1.00 73.21 H new ATOM 0 HH22 ARG A 31 3.821 -9.670 0.699 1.00 73.21 H new ATOM 524 N ALA A 32 -2.925 -7.154 -1.298 1.00 54.42 N ATOM 525 CA ALA A 32 -4.121 -7.986 -1.093 1.00 41.41 C ATOM 526 C ALA A 32 -3.751 -9.439 -0.758 1.00 15.13 C ATOM 527 O ALA A 32 -2.767 -9.966 -1.273 1.00 23.01 O ATOM 528 CB ALA A 32 -5.012 -7.938 -2.331 1.00 53.11 C ATOM 0 H ALA A 32 -2.220 -7.573 -1.904 1.00 54.42 H new ATOM 0 HA ALA A 32 -4.667 -7.580 -0.241 1.00 41.41 H new ATOM 0 HB1 ALA A 32 -5.894 -8.557 -2.169 1.00 53.11 H new ATOM 0 HB2 ALA A 32 -5.320 -6.909 -2.518 1.00 53.11 H new ATOM 0 HB3 ALA A 32 -4.459 -8.313 -3.192 1.00 53.11 H new ATOM 534 N ASP A 33 -4.534 -10.077 0.116 1.00 63.44 N ATOM 535 CA ASP A 33 -4.300 -11.482 0.490 1.00 12.13 C ATOM 536 C ASP A 33 -4.832 -12.456 -0.573 1.00 73.43 C ATOM 537 O ASP A 33 -4.322 -13.569 -0.721 1.00 21.11 O ATOM 538 CB ASP A 33 -4.963 -11.796 1.834 1.00 71.12 C ATOM 539 CG ASP A 33 -4.374 -10.993 2.973 1.00 4.44 C ATOM 540 OD1 ASP A 33 -3.266 -11.339 3.439 1.00 2.04 O ATOM 541 OD2 ASP A 33 -5.014 -10.021 3.415 1.00 43.44 O ATOM 0 H ASP A 33 -5.335 -9.648 0.579 1.00 63.44 H new ATOM 0 HA ASP A 33 -3.221 -11.615 0.568 1.00 12.13 H new ATOM 0 HB2 ASP A 33 -6.032 -11.592 1.765 1.00 71.12 H new ATOM 0 HB3 ASP A 33 -4.855 -12.859 2.049 1.00 71.12 H new ATOM 546 N HIS A 34 -5.866 -12.039 -1.299 1.00 54.25 N ATOM 547 CA HIS A 34 -6.524 -12.904 -2.287 1.00 71.03 C ATOM 548 C HIS A 34 -6.181 -12.474 -3.728 1.00 43.30 C ATOM 549 O HIS A 34 -6.325 -11.301 -4.076 1.00 23.43 O ATOM 550 CB HIS A 34 -8.045 -12.873 -2.079 1.00 65.43 C ATOM 551 CG HIS A 34 -8.467 -13.301 -0.704 1.00 12.11 C ATOM 552 ND1 HIS A 34 -8.736 -14.609 -0.371 1.00 61.03 N ATOM 553 CD2 HIS A 34 -8.657 -12.584 0.431 1.00 71.00 C ATOM 554 CE1 HIS A 34 -9.070 -14.681 0.899 1.00 4.41 C ATOM 555 NE2 HIS A 34 -9.032 -13.470 1.412 1.00 11.41 N ATOM 0 H HIS A 34 -6.271 -11.106 -1.225 1.00 54.25 H new ATOM 0 HA HIS A 34 -6.157 -13.920 -2.143 1.00 71.03 H new ATOM 0 HB2 HIS A 34 -8.409 -11.863 -2.265 1.00 65.43 H new ATOM 0 HB3 HIS A 34 -8.518 -13.523 -2.815 1.00 65.43 H new ATOM 0 HD2 HIS A 34 -8.536 -11.517 0.543 1.00 71.00 H new ATOM 0 HE1 HIS A 34 -9.332 -15.583 1.432 1.00 4.41 H new ATOM 0 HE2 HIS A 34 -9.246 -13.228 2.380 1.00 11.41 H new ATOM 564 N PRO A 35 -5.717 -13.410 -4.590 1.00 4.12 N ATOM 565 CA PRO A 35 -5.464 -14.817 -4.222 1.00 0.41 C ATOM 566 C PRO A 35 -4.064 -15.046 -3.620 1.00 64.13 C ATOM 567 O PRO A 35 -3.832 -16.020 -2.900 1.00 33.51 O ATOM 568 CB PRO A 35 -5.597 -15.529 -5.570 1.00 53.32 C ATOM 569 CG PRO A 35 -5.097 -14.536 -6.569 1.00 44.21 C ATOM 570 CD PRO A 35 -5.438 -13.165 -6.021 1.00 70.11 C ATOM 0 HA PRO A 35 -6.144 -15.172 -3.448 1.00 0.41 H new ATOM 0 HB2 PRO A 35 -5.009 -16.446 -5.594 1.00 53.32 H new ATOM 0 HB3 PRO A 35 -6.631 -15.808 -5.771 1.00 53.32 H new ATOM 0 HG2 PRO A 35 -4.022 -14.639 -6.714 1.00 44.21 H new ATOM 0 HG3 PRO A 35 -5.566 -14.693 -7.540 1.00 44.21 H new ATOM 0 HD2 PRO A 35 -4.612 -12.466 -6.152 1.00 70.11 H new ATOM 0 HD3 PRO A 35 -6.302 -12.736 -6.528 1.00 70.11 H new ATOM 578 N LYS A 36 -3.137 -14.138 -3.919 1.00 10.30 N ATOM 579 CA LYS A 36 -1.755 -14.225 -3.428 1.00 41.23 C ATOM 580 C LYS A 36 -1.409 -13.026 -2.536 1.00 42.35 C ATOM 581 O LYS A 36 -1.814 -11.904 -2.824 1.00 43.24 O ATOM 582 CB LYS A 36 -0.782 -14.272 -4.614 1.00 2.54 C ATOM 583 CG LYS A 36 -0.863 -15.556 -5.434 1.00 74.45 C ATOM 584 CD LYS A 36 -0.183 -16.728 -4.733 1.00 13.41 C ATOM 585 CE LYS A 36 1.323 -16.509 -4.607 1.00 21.20 C ATOM 586 NZ LYS A 36 2.008 -17.679 -3.997 1.00 51.01 N ATOM 0 H LYS A 36 -3.317 -13.323 -4.505 1.00 10.30 H new ATOM 0 HA LYS A 36 -1.664 -15.136 -2.837 1.00 41.23 H new ATOM 0 HB2 LYS A 36 -0.981 -13.423 -5.268 1.00 2.54 H new ATOM 0 HB3 LYS A 36 0.235 -14.155 -4.241 1.00 2.54 H new ATOM 0 HG2 LYS A 36 -1.909 -15.802 -5.619 1.00 74.45 H new ATOM 0 HG3 LYS A 36 -0.396 -15.395 -6.406 1.00 74.45 H new ATOM 0 HD2 LYS A 36 -0.616 -16.861 -3.742 1.00 13.41 H new ATOM 0 HD3 LYS A 36 -0.373 -17.646 -5.290 1.00 13.41 H new ATOM 0 HE2 LYS A 36 1.745 -16.316 -5.593 1.00 21.20 H new ATOM 0 HE3 LYS A 36 1.511 -15.623 -4.001 1.00 21.20 H new ATOM 0 HZ1 LYS A 36 3.028 -17.488 -3.930 1.00 51.01 H new ATOM 0 HZ2 LYS A 36 1.624 -17.848 -3.045 1.00 51.01 H new ATOM 0 HZ3 LYS A 36 1.851 -18.520 -4.588 1.00 51.01 H new ATOM 600 N PRO A 37 -0.635 -13.244 -1.453 1.00 61.42 N ATOM 601 CA PRO A 37 -0.189 -12.153 -0.560 1.00 60.45 C ATOM 602 C PRO A 37 0.672 -11.117 -1.299 1.00 2.43 C ATOM 603 O PRO A 37 0.762 -9.954 -0.899 1.00 70.12 O ATOM 604 CB PRO A 37 0.646 -12.877 0.513 1.00 11.33 C ATOM 605 CG PRO A 37 0.238 -14.311 0.427 1.00 53.22 C ATOM 606 CD PRO A 37 -0.130 -14.556 -1.010 1.00 32.24 C ATOM 0 HA PRO A 37 -1.030 -11.593 -0.152 1.00 60.45 H new ATOM 0 HB2 PRO A 37 1.713 -12.760 0.326 1.00 11.33 H new ATOM 0 HB3 PRO A 37 0.449 -12.471 1.505 1.00 11.33 H new ATOM 0 HG2 PRO A 37 1.051 -14.967 0.738 1.00 53.22 H new ATOM 0 HG3 PRO A 37 -0.606 -14.516 1.086 1.00 53.22 H new ATOM 0 HD2 PRO A 37 0.730 -14.876 -1.598 1.00 32.24 H new ATOM 0 HD3 PRO A 37 -0.888 -15.333 -1.105 1.00 32.24 H new ATOM 614 N ASP A 38 1.294 -11.561 -2.387 1.00 11.13 N ATOM 615 CA ASP A 38 2.166 -10.716 -3.205 1.00 32.35 C ATOM 616 C ASP A 38 1.365 -9.851 -4.198 1.00 54.51 C ATOM 617 O ASP A 38 1.936 -9.239 -5.106 1.00 3.21 O ATOM 618 CB ASP A 38 3.157 -11.605 -3.962 1.00 22.13 C ATOM 619 CG ASP A 38 3.886 -12.564 -3.038 1.00 52.40 C ATOM 620 OD1 ASP A 38 4.929 -12.174 -2.468 1.00 11.54 O ATOM 621 OD2 ASP A 38 3.415 -13.710 -2.869 1.00 32.11 O ATOM 0 H ASP A 38 1.209 -12.518 -2.729 1.00 11.13 H new ATOM 0 HA ASP A 38 2.701 -10.035 -2.543 1.00 32.35 H new ATOM 0 HB2 ASP A 38 2.624 -12.172 -4.725 1.00 22.13 H new ATOM 0 HB3 ASP A 38 3.883 -10.978 -4.479 1.00 22.13 H new ATOM 626 N SER A 39 0.043 -9.812 -4.034 1.00 51.13 N ATOM 627 CA SER A 39 -0.814 -8.985 -4.894 1.00 44.44 C ATOM 628 C SER A 39 -0.669 -7.499 -4.548 1.00 20.00 C ATOM 629 O SER A 39 -1.387 -6.971 -3.695 1.00 41.31 O ATOM 630 CB SER A 39 -2.289 -9.408 -4.782 1.00 61.44 C ATOM 631 OG SER A 39 -2.472 -10.765 -5.168 1.00 3.15 O ATOM 0 H SER A 39 -0.459 -10.339 -3.319 1.00 51.13 H new ATOM 0 HA SER A 39 -0.487 -9.138 -5.923 1.00 44.44 H new ATOM 0 HB2 SER A 39 -2.631 -9.271 -3.756 1.00 61.44 H new ATOM 0 HB3 SER A 39 -2.902 -8.763 -5.412 1.00 61.44 H new ATOM 0 HG SER A 39 -2.118 -11.354 -4.469 1.00 3.15 H new ATOM 637 N LEU A 40 0.285 -6.835 -5.197 1.00 65.41 N ATOM 638 CA LEU A 40 0.511 -5.401 -4.995 1.00 51.35 C ATOM 639 C LEU A 40 -0.411 -4.568 -5.902 1.00 52.22 C ATOM 640 O LEU A 40 -0.428 -4.749 -7.122 1.00 35.20 O ATOM 641 CB LEU A 40 1.982 -5.054 -5.269 1.00 21.24 C ATOM 642 CG LEU A 40 2.363 -3.574 -5.072 1.00 2.21 C ATOM 643 CD1 LEU A 40 2.135 -3.138 -3.626 1.00 32.42 C ATOM 644 CD2 LEU A 40 3.813 -3.334 -5.486 1.00 51.51 C ATOM 0 H LEU A 40 0.918 -7.267 -5.870 1.00 65.41 H new ATOM 0 HA LEU A 40 0.277 -5.159 -3.958 1.00 51.35 H new ATOM 0 HB2 LEU A 40 2.608 -5.662 -4.616 1.00 21.24 H new ATOM 0 HB3 LEU A 40 2.219 -5.339 -6.294 1.00 21.24 H new ATOM 0 HG LEU A 40 1.718 -2.970 -5.711 1.00 2.21 H new ATOM 0 HD11 LEU A 40 2.412 -2.090 -3.514 1.00 32.42 H new ATOM 0 HD12 LEU A 40 1.083 -3.265 -3.369 1.00 32.42 H new ATOM 0 HD13 LEU A 40 2.747 -3.748 -2.961 1.00 32.42 H new ATOM 0 HD21 LEU A 40 4.064 -2.283 -5.340 1.00 51.51 H new ATOM 0 HD22 LEU A 40 4.472 -3.953 -4.877 1.00 51.51 H new ATOM 0 HD23 LEU A 40 3.939 -3.594 -6.537 1.00 51.51 H new ATOM 656 N ILE A 41 -1.177 -3.662 -5.300 1.00 14.55 N ATOM 657 CA ILE A 41 -2.105 -2.810 -6.050 1.00 24.44 C ATOM 658 C ILE A 41 -1.449 -1.478 -6.454 1.00 35.13 C ATOM 659 O ILE A 41 -1.439 -1.113 -7.628 1.00 40.43 O ATOM 660 CB ILE A 41 -3.385 -2.513 -5.224 1.00 72.10 C ATOM 661 CG1 ILE A 41 -4.029 -3.823 -4.730 1.00 13.30 C ATOM 662 CG2 ILE A 41 -4.383 -1.696 -6.049 1.00 65.21 C ATOM 663 CD1 ILE A 41 -4.451 -4.768 -5.839 1.00 65.52 C ATOM 0 H ILE A 41 -1.176 -3.496 -4.294 1.00 14.55 H new ATOM 0 HA ILE A 41 -2.376 -3.359 -6.952 1.00 24.44 H new ATOM 0 HB ILE A 41 -3.100 -1.923 -4.353 1.00 72.10 H new ATOM 0 HG12 ILE A 41 -3.323 -4.338 -4.079 1.00 13.30 H new ATOM 0 HG13 ILE A 41 -4.902 -3.579 -4.124 1.00 13.30 H new ATOM 0 HG21 ILE A 41 -5.273 -1.499 -5.452 1.00 65.21 H new ATOM 0 HG22 ILE A 41 -3.925 -0.751 -6.342 1.00 65.21 H new ATOM 0 HG23 ILE A 41 -4.662 -2.256 -6.942 1.00 65.21 H new ATOM 0 HD11 ILE A 41 -4.894 -5.664 -5.404 1.00 65.52 H new ATOM 0 HD12 ILE A 41 -5.183 -4.275 -6.479 1.00 65.52 H new ATOM 0 HD13 ILE A 41 -3.579 -5.045 -6.432 1.00 65.52 H new ATOM 675 N SER A 42 -0.896 -0.756 -5.473 1.00 12.34 N ATOM 676 CA SER A 42 -0.266 0.551 -5.735 1.00 24.11 C ATOM 677 C SER A 42 0.536 1.061 -4.528 1.00 45.13 C ATOM 678 O SER A 42 0.233 0.727 -3.378 1.00 73.21 O ATOM 679 CB SER A 42 -1.330 1.599 -6.106 1.00 40.23 C ATOM 680 OG SER A 42 -2.263 1.787 -5.051 1.00 22.04 O ATOM 0 H SER A 42 -0.870 -1.048 -4.496 1.00 12.34 H new ATOM 0 HA SER A 42 0.422 0.405 -6.568 1.00 24.11 H new ATOM 0 HB2 SER A 42 -0.844 2.547 -6.337 1.00 40.23 H new ATOM 0 HB3 SER A 42 -1.856 1.283 -7.007 1.00 40.23 H new ATOM 0 HG SER A 42 -3.081 2.194 -5.406 1.00 22.04 H new ATOM 686 N GLU A 43 1.561 1.872 -4.801 1.00 35.14 N ATOM 687 CA GLU A 43 2.349 2.530 -3.747 1.00 74.12 C ATOM 688 C GLU A 43 1.987 4.017 -3.652 1.00 64.50 C ATOM 689 O GLU A 43 1.866 4.701 -4.670 1.00 73.55 O ATOM 690 CB GLU A 43 3.854 2.399 -4.024 1.00 54.34 C ATOM 691 CG GLU A 43 4.371 0.967 -4.062 1.00 35.34 C ATOM 692 CD GLU A 43 5.880 0.902 -4.252 1.00 53.14 C ATOM 693 OE1 GLU A 43 6.355 1.150 -5.380 1.00 53.03 O ATOM 694 OE2 GLU A 43 6.602 0.618 -3.275 1.00 21.53 O ATOM 0 H GLU A 43 1.869 2.092 -5.748 1.00 35.14 H new ATOM 0 HA GLU A 43 2.114 2.036 -2.804 1.00 74.12 H new ATOM 0 HB2 GLU A 43 4.077 2.877 -4.978 1.00 54.34 H new ATOM 0 HB3 GLU A 43 4.400 2.948 -3.257 1.00 54.34 H new ATOM 0 HG2 GLU A 43 4.102 0.461 -3.135 1.00 35.34 H new ATOM 0 HG3 GLU A 43 3.881 0.428 -4.873 1.00 35.34 H new ATOM 701 N HIS A 44 1.815 4.517 -2.435 1.00 42.21 N ATOM 702 CA HIS A 44 1.481 5.930 -2.225 1.00 13.53 C ATOM 703 C HIS A 44 2.265 6.525 -1.042 1.00 52.44 C ATOM 704 O HIS A 44 2.382 5.897 0.005 1.00 43.22 O ATOM 705 CB HIS A 44 -0.026 6.085 -1.990 1.00 64.42 C ATOM 706 CG HIS A 44 -0.858 5.792 -3.202 1.00 44.12 C ATOM 707 ND1 HIS A 44 -1.805 4.791 -3.251 1.00 55.13 N ATOM 708 CD2 HIS A 44 -0.898 6.397 -4.414 1.00 61.40 C ATOM 709 CE1 HIS A 44 -2.386 4.793 -4.432 1.00 42.31 C ATOM 710 NE2 HIS A 44 -1.858 5.760 -5.157 1.00 23.12 N ATOM 0 H HIS A 44 1.900 3.971 -1.577 1.00 42.21 H new ATOM 0 HA HIS A 44 1.765 6.478 -3.123 1.00 13.53 H new ATOM 0 HB2 HIS A 44 -0.329 5.419 -1.182 1.00 64.42 H new ATOM 0 HB3 HIS A 44 -0.230 7.103 -1.657 1.00 64.42 H new ATOM 0 HD2 HIS A 44 -0.287 7.227 -4.735 1.00 61.40 H new ATOM 0 HE1 HIS A 44 -3.164 4.117 -4.753 1.00 42.31 H new ATOM 0 HE2 HIS A 44 -2.121 5.995 -6.114 1.00 23.12 H new ATOM 719 N PRO A 45 2.801 7.754 -1.193 1.00 23.02 N ATOM 720 CA PRO A 45 3.616 8.403 -0.143 1.00 34.30 C ATOM 721 C PRO A 45 2.782 8.971 1.021 1.00 61.23 C ATOM 722 O PRO A 45 3.332 9.479 2.001 1.00 73.24 O ATOM 723 CB PRO A 45 4.310 9.531 -0.913 1.00 13.21 C ATOM 724 CG PRO A 45 3.336 9.899 -1.982 1.00 2.22 C ATOM 725 CD PRO A 45 2.670 8.612 -2.394 1.00 13.11 C ATOM 0 HA PRO A 45 4.292 7.698 0.340 1.00 34.30 H new ATOM 0 HB2 PRO A 45 4.529 10.379 -0.265 1.00 13.21 H new ATOM 0 HB3 PRO A 45 5.259 9.200 -1.336 1.00 13.21 H new ATOM 0 HG2 PRO A 45 2.604 10.617 -1.613 1.00 2.22 H new ATOM 0 HG3 PRO A 45 3.842 10.365 -2.828 1.00 2.22 H new ATOM 0 HD2 PRO A 45 1.625 8.769 -2.663 1.00 13.11 H new ATOM 0 HD3 PRO A 45 3.159 8.167 -3.261 1.00 13.11 H new ATOM 733 N THR A 46 1.455 8.893 0.903 1.00 74.44 N ATOM 734 CA THR A 46 0.547 9.401 1.945 1.00 12.23 C ATOM 735 C THR A 46 -0.501 8.349 2.330 1.00 71.52 C ATOM 736 O THR A 46 -0.983 7.588 1.483 1.00 21.12 O ATOM 737 CB THR A 46 -0.193 10.685 1.494 1.00 2.04 C ATOM 738 OG1 THR A 46 -1.048 10.401 0.376 1.00 74.35 O ATOM 739 CG2 THR A 46 0.788 11.788 1.110 1.00 61.32 C ATOM 0 H THR A 46 0.981 8.484 0.098 1.00 74.44 H new ATOM 0 HA THR A 46 1.174 9.633 2.806 1.00 12.23 H new ATOM 0 HB THR A 46 -0.792 11.031 2.337 1.00 2.04 H new ATOM 0 HG1 THR A 46 -1.511 11.220 0.102 1.00 74.35 H new ATOM 0 HG21 THR A 46 0.235 12.674 0.799 1.00 61.32 H new ATOM 0 HG22 THR A 46 1.414 12.033 1.968 1.00 61.32 H new ATOM 0 HG23 THR A 46 1.417 11.446 0.288 1.00 61.32 H new ATOM 747 N ALA A 47 -0.857 8.314 3.615 1.00 22.13 N ATOM 748 CA ALA A 47 -1.851 7.364 4.127 1.00 4.30 C ATOM 749 C ALA A 47 -3.215 7.560 3.455 1.00 0.14 C ATOM 750 O ALA A 47 -3.913 6.590 3.163 1.00 55.32 O ATOM 751 CB ALA A 47 -1.980 7.493 5.638 1.00 60.41 C ATOM 0 H ALA A 47 -0.470 8.936 4.325 1.00 22.13 H new ATOM 0 HA ALA A 47 -1.504 6.359 3.887 1.00 4.30 H new ATOM 0 HB1 ALA A 47 -2.721 6.782 6.002 1.00 60.41 H new ATOM 0 HB2 ALA A 47 -1.017 7.284 6.104 1.00 60.41 H new ATOM 0 HB3 ALA A 47 -2.294 8.506 5.891 1.00 60.41 H new ATOM 757 N GLN A 48 -3.593 8.821 3.212 1.00 70.43 N ATOM 758 CA GLN A 48 -4.863 9.128 2.540 1.00 71.41 C ATOM 759 C GLN A 48 -4.962 8.407 1.190 1.00 12.31 C ATOM 760 O GLN A 48 -5.958 7.763 0.900 1.00 42.22 O ATOM 761 CB GLN A 48 -5.025 10.650 2.337 1.00 63.32 C ATOM 762 CG GLN A 48 -6.380 11.063 1.739 1.00 41.33 C ATOM 763 CD GLN A 48 -6.336 11.423 0.251 1.00 4.42 C ATOM 764 OE1 GLN A 48 -7.147 12.209 -0.227 1.00 61.31 O ATOM 765 NE2 GLN A 48 -5.398 10.870 -0.496 1.00 73.11 N ATOM 0 H GLN A 48 -3.042 9.641 3.468 1.00 70.43 H new ATOM 0 HA GLN A 48 -5.668 8.773 3.183 1.00 71.41 H new ATOM 0 HB2 GLN A 48 -4.896 11.149 3.297 1.00 63.32 H new ATOM 0 HB3 GLN A 48 -4.228 11.005 1.684 1.00 63.32 H new ATOM 0 HG2 GLN A 48 -7.089 10.247 1.881 1.00 41.33 H new ATOM 0 HG3 GLN A 48 -6.762 11.919 2.295 1.00 41.33 H new ATOM 0 HE21 GLN A 48 -4.733 10.219 -0.080 1.00 73.11 H new ATOM 0 HE22 GLN A 48 -5.339 11.094 -1.489 1.00 73.11 H new ATOM 774 N GLU A 49 -3.913 8.520 0.374 1.00 62.32 N ATOM 775 CA GLU A 49 -3.879 7.876 -0.949 1.00 23.41 C ATOM 776 C GLU A 49 -3.935 6.344 -0.836 1.00 53.25 C ATOM 777 O GLU A 49 -4.530 5.667 -1.679 1.00 30.31 O ATOM 778 CB GLU A 49 -2.615 8.306 -1.707 1.00 43.42 C ATOM 779 CG GLU A 49 -2.644 9.744 -2.210 1.00 74.13 C ATOM 780 CD GLU A 49 -3.577 9.929 -3.398 1.00 35.41 C ATOM 781 OE1 GLU A 49 -4.783 10.158 -3.183 1.00 62.12 O ATOM 782 OE2 GLU A 49 -3.098 9.838 -4.551 1.00 31.40 O ATOM 0 H GLU A 49 -3.073 9.051 0.602 1.00 62.32 H new ATOM 0 HA GLU A 49 -4.761 8.198 -1.502 1.00 23.41 H new ATOM 0 HB2 GLU A 49 -1.752 8.180 -1.053 1.00 43.42 H new ATOM 0 HB3 GLU A 49 -2.471 7.639 -2.557 1.00 43.42 H new ATOM 0 HG2 GLU A 49 -2.958 10.402 -1.400 1.00 74.13 H new ATOM 0 HG3 GLU A 49 -1.636 10.046 -2.494 1.00 74.13 H new ATOM 789 N ALA A 50 -3.299 5.799 0.195 1.00 2.41 N ATOM 790 CA ALA A 50 -3.344 4.356 0.451 1.00 0.45 C ATOM 791 C ALA A 50 -4.767 3.899 0.808 1.00 33.25 C ATOM 792 O ALA A 50 -5.309 2.973 0.200 1.00 54.00 O ATOM 793 CB ALA A 50 -2.372 3.993 1.564 1.00 61.33 C ATOM 0 H ALA A 50 -2.746 6.330 0.868 1.00 2.41 H new ATOM 0 HA ALA A 50 -3.047 3.838 -0.461 1.00 0.45 H new ATOM 0 HB1 ALA A 50 -2.413 2.919 1.747 1.00 61.33 H new ATOM 0 HB2 ALA A 50 -1.361 4.273 1.269 1.00 61.33 H new ATOM 0 HB3 ALA A 50 -2.645 4.527 2.474 1.00 61.33 H new ATOM 799 N MET A 51 -5.364 4.564 1.800 1.00 41.44 N ATOM 800 CA MET A 51 -6.747 4.292 2.221 1.00 10.32 C ATOM 801 C MET A 51 -7.742 4.570 1.085 1.00 15.34 C ATOM 802 O MET A 51 -8.726 3.846 0.907 1.00 74.25 O ATOM 803 CB MET A 51 -7.095 5.151 3.447 1.00 54.22 C ATOM 804 CG MET A 51 -6.281 4.801 4.685 1.00 73.52 C ATOM 805 SD MET A 51 -6.624 5.890 6.083 1.00 34.45 S ATOM 806 CE MET A 51 -8.379 5.607 6.323 1.00 53.33 C ATOM 0 H MET A 51 -4.908 5.304 2.334 1.00 41.44 H new ATOM 0 HA MET A 51 -6.822 3.236 2.482 1.00 10.32 H new ATOM 0 HB2 MET A 51 -6.935 6.201 3.202 1.00 54.22 H new ATOM 0 HB3 MET A 51 -8.155 5.034 3.674 1.00 54.22 H new ATOM 0 HG2 MET A 51 -6.492 3.771 4.973 1.00 73.52 H new ATOM 0 HG3 MET A 51 -5.220 4.853 4.442 1.00 73.52 H new ATOM 0 HE1 MET A 51 -8.669 5.944 7.318 1.00 53.33 H new ATOM 0 HE2 MET A 51 -8.943 6.162 5.573 1.00 53.33 H new ATOM 0 HE3 MET A 51 -8.593 4.543 6.224 1.00 53.33 H new ATOM 816 N ASP A 52 -7.469 5.622 0.319 1.00 13.13 N ATOM 817 CA ASP A 52 -8.307 6.006 -0.819 1.00 14.42 C ATOM 818 C ASP A 52 -8.352 4.887 -1.869 1.00 10.31 C ATOM 819 O ASP A 52 -9.427 4.456 -2.289 1.00 13.44 O ATOM 820 CB ASP A 52 -7.770 7.302 -1.445 1.00 3.25 C ATOM 821 CG ASP A 52 -8.705 7.877 -2.490 1.00 13.02 C ATOM 822 OD1 ASP A 52 -9.646 8.603 -2.110 1.00 41.32 O ATOM 823 OD2 ASP A 52 -8.516 7.598 -3.691 1.00 64.14 O ATOM 0 H ASP A 52 -6.665 6.232 0.466 1.00 13.13 H new ATOM 0 HA ASP A 52 -9.323 6.174 -0.461 1.00 14.42 H new ATOM 0 HB2 ASP A 52 -7.610 8.041 -0.660 1.00 3.25 H new ATOM 0 HB3 ASP A 52 -6.799 7.106 -1.900 1.00 3.25 H new ATOM 828 N ALA A 53 -7.175 4.421 -2.284 1.00 15.11 N ATOM 829 CA ALA A 53 -7.067 3.309 -3.230 1.00 51.45 C ATOM 830 C ALA A 53 -7.690 2.024 -2.659 1.00 60.11 C ATOM 831 O ALA A 53 -8.366 1.282 -3.371 1.00 34.12 O ATOM 832 CB ALA A 53 -5.604 3.080 -3.605 1.00 43.23 C ATOM 0 H ALA A 53 -6.278 4.798 -1.979 1.00 15.11 H new ATOM 0 HA ALA A 53 -7.625 3.572 -4.129 1.00 51.45 H new ATOM 0 HB1 ALA A 53 -5.534 2.251 -4.309 1.00 43.23 H new ATOM 0 HB2 ALA A 53 -5.201 3.982 -4.066 1.00 43.23 H new ATOM 0 HB3 ALA A 53 -5.031 2.844 -2.708 1.00 43.23 H new ATOM 838 N LYS A 54 -7.472 1.781 -1.365 1.00 10.31 N ATOM 839 CA LYS A 54 -8.020 0.598 -0.689 1.00 74.15 C ATOM 840 C LYS A 54 -9.550 0.528 -0.830 1.00 62.14 C ATOM 841 O LYS A 54 -10.099 -0.470 -1.312 1.00 54.43 O ATOM 842 CB LYS A 54 -7.638 0.613 0.795 1.00 24.25 C ATOM 843 CG LYS A 54 -8.076 -0.636 1.560 1.00 71.43 C ATOM 844 CD LYS A 54 -7.782 -0.527 3.055 1.00 72.20 C ATOM 845 CE LYS A 54 -8.156 -1.804 3.807 1.00 72.54 C ATOM 846 NZ LYS A 54 -9.588 -2.168 3.627 1.00 54.31 N ATOM 0 H LYS A 54 -6.918 2.388 -0.761 1.00 10.31 H new ATOM 0 HA LYS A 54 -7.593 -0.284 -1.166 1.00 74.15 H new ATOM 0 HB2 LYS A 54 -6.557 0.719 0.881 1.00 24.25 H new ATOM 0 HB3 LYS A 54 -8.082 1.490 1.266 1.00 24.25 H new ATOM 0 HG2 LYS A 54 -9.144 -0.795 1.412 1.00 71.43 H new ATOM 0 HG3 LYS A 54 -7.564 -1.508 1.153 1.00 71.43 H new ATOM 0 HD2 LYS A 54 -6.723 -0.317 3.202 1.00 72.20 H new ATOM 0 HD3 LYS A 54 -8.335 0.315 3.473 1.00 72.20 H new ATOM 0 HE2 LYS A 54 -7.529 -2.625 3.459 1.00 72.54 H new ATOM 0 HE3 LYS A 54 -7.948 -1.672 4.869 1.00 72.54 H new ATOM 0 HZ1 LYS A 54 -9.877 -2.823 4.381 1.00 54.31 H new ATOM 0 HZ2 LYS A 54 -10.173 -1.309 3.672 1.00 54.31 H new ATOM 0 HZ3 LYS A 54 -9.716 -2.626 2.702 1.00 54.31 H new ATOM 860 N LYS A 55 -10.237 1.600 -0.425 1.00 43.32 N ATOM 861 CA LYS A 55 -11.697 1.641 -0.516 1.00 31.22 C ATOM 862 C LYS A 55 -12.148 1.437 -1.974 1.00 71.22 C ATOM 863 O LYS A 55 -13.085 0.696 -2.239 1.00 22.41 O ATOM 864 CB LYS A 55 -12.264 2.959 0.061 1.00 42.05 C ATOM 865 CG LYS A 55 -12.200 4.166 -0.879 1.00 33.02 C ATOM 866 CD LYS A 55 -12.823 5.409 -0.241 1.00 72.31 C ATOM 867 CE LYS A 55 -13.024 6.541 -1.248 1.00 73.41 C ATOM 868 NZ LYS A 55 -11.742 7.038 -1.817 1.00 13.15 N ATOM 0 H LYS A 55 -9.811 2.441 -0.036 1.00 43.32 H new ATOM 0 HA LYS A 55 -12.096 0.825 0.087 1.00 31.22 H new ATOM 0 HB2 LYS A 55 -13.304 2.795 0.344 1.00 42.05 H new ATOM 0 HB3 LYS A 55 -11.719 3.201 0.974 1.00 42.05 H new ATOM 0 HG2 LYS A 55 -11.161 4.371 -1.139 1.00 33.02 H new ATOM 0 HG3 LYS A 55 -12.721 3.933 -1.808 1.00 33.02 H new ATOM 0 HD2 LYS A 55 -13.784 5.145 0.201 1.00 72.31 H new ATOM 0 HD3 LYS A 55 -12.184 5.757 0.570 1.00 72.31 H new ATOM 0 HE2 LYS A 55 -13.665 6.192 -2.058 1.00 73.41 H new ATOM 0 HE3 LYS A 55 -13.545 7.366 -0.762 1.00 73.41 H new ATOM 0 HZ1 LYS A 55 -11.941 7.706 -2.589 1.00 13.15 H new ATOM 0 HZ2 LYS A 55 -11.196 7.519 -1.074 1.00 13.15 H new ATOM 0 HZ3 LYS A 55 -11.192 6.236 -2.186 1.00 13.15 H new ATOM 882 N ARG A 56 -11.430 2.058 -2.913 1.00 31.23 N ATOM 883 CA ARG A 56 -11.734 1.944 -4.348 1.00 43.50 C ATOM 884 C ARG A 56 -11.485 0.519 -4.879 1.00 45.10 C ATOM 885 O ARG A 56 -12.082 0.104 -5.872 1.00 54.03 O ATOM 886 CB ARG A 56 -10.898 2.971 -5.130 1.00 62.03 C ATOM 887 CG ARG A 56 -11.251 4.414 -4.781 1.00 41.14 C ATOM 888 CD ARG A 56 -10.161 5.398 -5.191 1.00 21.44 C ATOM 889 NE ARG A 56 -9.981 5.486 -6.636 1.00 15.24 N ATOM 890 CZ ARG A 56 -9.104 6.262 -7.211 1.00 64.43 C ATOM 891 NH1 ARG A 56 -8.320 7.017 -6.502 1.00 22.32 N ATOM 892 NH2 ARG A 56 -9.023 6.289 -8.501 1.00 4.43 N ATOM 0 H ARG A 56 -10.626 2.651 -2.706 1.00 31.23 H new ATOM 0 HA ARG A 56 -12.794 2.153 -4.490 1.00 43.50 H new ATOM 0 HB2 ARG A 56 -9.841 2.802 -4.927 1.00 62.03 H new ATOM 0 HB3 ARG A 56 -11.046 2.814 -6.198 1.00 62.03 H new ATOM 0 HG2 ARG A 56 -12.185 4.685 -5.274 1.00 41.14 H new ATOM 0 HG3 ARG A 56 -11.422 4.493 -3.707 1.00 41.14 H new ATOM 0 HD2 ARG A 56 -10.407 6.386 -4.801 1.00 21.44 H new ATOM 0 HD3 ARG A 56 -9.219 5.099 -4.731 1.00 21.44 H new ATOM 0 HE ARG A 56 -10.575 4.908 -7.231 1.00 15.24 H new ATOM 0 HH11 ARG A 56 -8.386 7.007 -5.484 1.00 22.32 H new ATOM 0 HH12 ARG A 56 -7.638 7.620 -6.963 1.00 22.32 H new ATOM 0 HH21 ARG A 56 -9.643 5.706 -9.063 1.00 4.43 H new ATOM 0 HH22 ARG A 56 -8.339 6.894 -8.957 1.00 4.43 H new ATOM 906 N TYR A 57 -10.591 -0.218 -4.218 1.00 55.33 N ATOM 907 CA TYR A 57 -10.342 -1.628 -4.550 1.00 3.32 C ATOM 908 C TYR A 57 -11.458 -2.543 -4.005 1.00 33.32 C ATOM 909 O TYR A 57 -11.745 -3.603 -4.574 1.00 20.32 O ATOM 910 CB TYR A 57 -8.978 -2.073 -3.986 1.00 64.30 C ATOM 911 CG TYR A 57 -8.721 -3.569 -4.097 1.00 32.13 C ATOM 912 CD1 TYR A 57 -8.306 -4.142 -5.294 1.00 51.04 C ATOM 913 CD2 TYR A 57 -8.906 -4.407 -2.999 1.00 51.31 C ATOM 914 CE1 TYR A 57 -8.089 -5.505 -5.396 1.00 23.23 C ATOM 915 CE2 TYR A 57 -8.688 -5.768 -3.092 1.00 43.51 C ATOM 916 CZ TYR A 57 -8.279 -6.313 -4.292 1.00 52.14 C ATOM 917 OH TYR A 57 -8.075 -7.672 -4.391 1.00 23.30 O ATOM 0 H TYR A 57 -10.024 0.136 -3.447 1.00 55.33 H new ATOM 0 HA TYR A 57 -10.333 -1.717 -5.636 1.00 3.32 H new ATOM 0 HB2 TYR A 57 -8.187 -1.539 -4.512 1.00 64.30 H new ATOM 0 HB3 TYR A 57 -8.917 -1.781 -2.938 1.00 64.30 H new ATOM 0 HD1 TYR A 57 -8.150 -3.513 -6.158 1.00 51.04 H new ATOM 0 HD2 TYR A 57 -9.226 -3.985 -2.058 1.00 51.31 H new ATOM 0 HE1 TYR A 57 -7.772 -5.935 -6.335 1.00 23.23 H new ATOM 0 HE2 TYR A 57 -8.837 -6.402 -2.230 1.00 43.51 H new ATOM 0 HH TYR A 57 -8.251 -8.093 -3.524 1.00 23.30 H new ATOM 927 N GLU A 58 -12.075 -2.139 -2.895 1.00 73.21 N ATOM 928 CA GLU A 58 -13.113 -2.955 -2.244 1.00 43.05 C ATOM 929 C GLU A 58 -14.551 -2.457 -2.521 1.00 64.45 C ATOM 930 O GLU A 58 -15.515 -3.192 -2.298 1.00 74.01 O ATOM 931 CB GLU A 58 -12.847 -3.016 -0.735 1.00 21.11 C ATOM 932 CG GLU A 58 -11.565 -3.771 -0.374 1.00 33.11 C ATOM 933 CD GLU A 58 -11.255 -3.765 1.117 1.00 54.22 C ATOM 934 OE1 GLU A 58 -12.204 -3.721 1.932 1.00 11.25 O ATOM 935 OE2 GLU A 58 -10.063 -3.794 1.484 1.00 2.21 O ATOM 0 H GLU A 58 -11.879 -1.255 -2.425 1.00 73.21 H new ATOM 0 HA GLU A 58 -13.052 -3.953 -2.677 1.00 43.05 H new ATOM 0 HB2 GLU A 58 -12.785 -2.001 -0.343 1.00 21.11 H new ATOM 0 HB3 GLU A 58 -13.693 -3.496 -0.243 1.00 21.11 H new ATOM 0 HG2 GLU A 58 -11.652 -4.803 -0.715 1.00 33.11 H new ATOM 0 HG3 GLU A 58 -10.728 -3.327 -0.913 1.00 33.11 H new ATOM 942 N ASP A 59 -14.700 -1.224 -3.010 1.00 54.22 N ATOM 943 CA ASP A 59 -16.028 -0.664 -3.323 1.00 22.22 C ATOM 944 C ASP A 59 -16.678 -1.360 -4.533 1.00 42.53 C ATOM 945 O ASP A 59 -15.993 -1.992 -5.337 1.00 22.25 O ATOM 946 CB ASP A 59 -15.932 0.849 -3.590 1.00 54.45 C ATOM 947 CG ASP A 59 -15.855 1.672 -2.316 1.00 64.32 C ATOM 948 OD1 ASP A 59 -16.496 1.288 -1.314 1.00 2.20 O ATOM 949 OD2 ASP A 59 -15.188 2.727 -2.315 1.00 51.11 O ATOM 0 H ASP A 59 -13.923 -0.591 -3.199 1.00 54.22 H new ATOM 0 HA ASP A 59 -16.659 -0.840 -2.452 1.00 22.22 H new ATOM 0 HB2 ASP A 59 -15.051 1.050 -4.200 1.00 54.45 H new ATOM 0 HB3 ASP A 59 -16.799 1.166 -4.169 1.00 54.45 H new