USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 SER OG : rot 101:sc= 0.59 USER MOD Set 1.2: A 44 HIS : no HD1:sc= 0.161 K(o=0.75,f=-0.17) USER MOD Set 2.1: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 31 SER OG : rot 180:sc= -0.187 USER MOD Single : A 8 THR OG1 : rot -88:sc= 1.26 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -172:sc= 1.16 (180deg=1.14) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 41:sc= 0.346 USER MOD Single : A 41 TYR OH : rot 98:sc= 0.00313 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 164:sc= 2.41 (180deg=2.14) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 5.817 -3.651 -7.931 1.00 0.00 N ATOM 107 CA THR A 8 5.109 -4.701 -7.294 1.00 0.00 C ATOM 108 C THR A 8 6.017 -5.385 -6.252 1.00 0.00 C ATOM 109 O THR A 8 7.051 -5.968 -6.603 1.00 0.00 O ATOM 110 CB THR A 8 4.744 -5.703 -8.385 1.00 0.00 C ATOM 111 OG1 THR A 8 4.162 -4.978 -9.494 1.00 0.00 O ATOM 112 CG2 THR A 8 3.761 -6.744 -7.882 1.00 0.00 C ATOM 0 HA THR A 8 4.222 -4.325 -6.783 1.00 0.00 H new ATOM 0 HB THR A 8 5.647 -6.228 -8.697 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.195 -4.894 -9.358 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.525 -7.440 -8.687 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.204 -7.290 -7.049 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.848 -6.251 -7.549 1.00 0.00 H new ATOM 120 N GLY A 9 5.657 -5.289 -4.996 1.00 0.00 N ATOM 121 CA GLY A 9 6.468 -5.904 -3.971 1.00 0.00 C ATOM 122 C GLY A 9 6.901 -4.933 -2.902 1.00 0.00 C ATOM 123 O GLY A 9 7.315 -5.347 -1.813 1.00 0.00 O ATOM 0 H GLY A 9 4.826 -4.802 -4.662 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.907 -6.717 -3.510 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.351 -6.347 -4.431 1.00 0.00 H new ATOM 127 N THR A 10 6.834 -3.656 -3.192 1.00 0.00 N ATOM 128 CA THR A 10 7.172 -2.656 -2.206 1.00 0.00 C ATOM 129 C THR A 10 6.045 -2.590 -1.176 1.00 0.00 C ATOM 130 O THR A 10 4.857 -2.525 -1.549 1.00 0.00 O ATOM 131 CB THR A 10 7.350 -1.280 -2.872 1.00 0.00 C ATOM 132 OG1 THR A 10 8.304 -1.390 -3.943 1.00 0.00 O ATOM 133 CG2 THR A 10 7.838 -0.238 -1.872 1.00 0.00 C ATOM 0 H THR A 10 6.550 -3.285 -4.099 1.00 0.00 H new ATOM 0 HA THR A 10 8.111 -2.925 -1.722 1.00 0.00 H new ATOM 0 HB THR A 10 6.382 -0.960 -3.256 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.418 -0.516 -4.370 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.953 0.722 -2.374 1.00 0.00 H new ATOM 0 HG22 THR A 10 7.112 -0.140 -1.065 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.798 -0.550 -1.461 1.00 0.00 H new ATOM 141 N LYS A 11 6.388 -2.664 0.088 1.00 0.00 N ATOM 142 CA LYS A 11 5.387 -2.608 1.112 1.00 0.00 C ATOM 143 C LYS A 11 5.259 -1.198 1.597 1.00 0.00 C ATOM 144 O LYS A 11 6.240 -0.464 1.652 1.00 0.00 O ATOM 145 CB LYS A 11 5.625 -3.634 2.279 1.00 0.00 C ATOM 146 CG LYS A 11 6.731 -3.338 3.334 1.00 0.00 C ATOM 147 CD LYS A 11 6.321 -2.228 4.320 1.00 0.00 C ATOM 148 CE LYS A 11 7.326 -2.039 5.439 1.00 0.00 C ATOM 149 NZ LYS A 11 7.329 -3.179 6.378 1.00 0.00 N ATOM 0 H LYS A 11 7.346 -2.762 0.425 1.00 0.00 H new ATOM 0 HA LYS A 11 4.438 -2.919 0.675 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.682 -3.747 2.814 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.852 -4.599 1.827 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.953 -4.249 3.889 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.648 -3.045 2.823 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.207 -1.290 3.777 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.348 -2.469 4.748 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.322 -1.916 5.015 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.096 -1.122 5.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.927 -2.952 7.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.358 -3.366 6.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.704 -4.022 5.899 1.00 0.00 H new ATOM 163 N VAL A 12 4.072 -0.823 1.912 1.00 0.00 N ATOM 164 CA VAL A 12 3.770 0.486 2.406 1.00 0.00 C ATOM 165 C VAL A 12 2.765 0.361 3.529 1.00 0.00 C ATOM 166 O VAL A 12 2.327 -0.751 3.866 1.00 0.00 O ATOM 167 CB VAL A 12 3.141 1.369 1.296 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.115 1.607 0.156 1.00 0.00 C ATOM 169 CG2 VAL A 12 1.857 0.729 0.773 1.00 0.00 C ATOM 0 H VAL A 12 3.256 -1.430 1.834 1.00 0.00 H new ATOM 0 HA VAL A 12 4.696 0.948 2.749 1.00 0.00 H new ATOM 0 HB VAL A 12 2.901 2.337 1.736 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.641 2.229 -0.603 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.003 2.112 0.536 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.401 0.652 -0.284 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.427 1.360 -0.005 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.083 -0.254 0.360 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.144 0.624 1.590 1.00 0.00 H new ATOM 179 N LYS A 13 2.396 1.467 4.089 1.00 0.00 N ATOM 180 CA LYS A 13 1.349 1.499 5.058 1.00 0.00 C ATOM 181 C LYS A 13 0.187 2.139 4.403 1.00 0.00 C ATOM 182 O LYS A 13 0.336 3.139 3.705 1.00 0.00 O ATOM 183 CB LYS A 13 1.743 2.282 6.296 1.00 0.00 C ATOM 184 CG LYS A 13 2.863 1.655 7.067 1.00 0.00 C ATOM 185 CD LYS A 13 2.380 0.725 8.160 1.00 0.00 C ATOM 186 CE LYS A 13 1.817 1.491 9.338 1.00 0.00 C ATOM 187 NZ LYS A 13 1.372 0.597 10.419 1.00 0.00 N ATOM 0 H LYS A 13 2.813 2.376 3.887 1.00 0.00 H new ATOM 0 HA LYS A 13 1.122 0.487 5.392 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.035 3.290 6.001 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.874 2.379 6.947 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.503 1.100 6.381 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.476 2.440 7.510 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.615 0.059 7.760 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.206 0.097 8.495 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.575 2.173 9.722 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.978 2.102 9.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.994 1.164 11.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.630 -0.038 10.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.178 0.032 10.756 1.00 0.00 H new ATOM 201 N VAL A 14 -0.924 1.561 4.577 1.00 0.00 N ATOM 202 CA VAL A 14 -2.113 2.016 3.965 1.00 0.00 C ATOM 203 C VAL A 14 -3.071 2.472 5.030 1.00 0.00 C ATOM 204 O VAL A 14 -3.337 1.755 5.974 1.00 0.00 O ATOM 205 CB VAL A 14 -2.753 0.886 3.113 1.00 0.00 C ATOM 206 CG1 VAL A 14 -4.080 1.316 2.533 1.00 0.00 C ATOM 207 CG2 VAL A 14 -1.811 0.469 1.994 1.00 0.00 C ATOM 0 H VAL A 14 -1.046 0.735 5.163 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.881 2.850 3.302 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.929 0.035 3.771 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.500 0.502 1.943 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.766 1.569 3.342 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.933 2.188 1.896 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.273 -0.324 1.406 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.607 1.326 1.352 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.877 0.105 2.422 1.00 0.00 H new ATOM 217 N LYS A 15 -3.557 3.640 4.877 1.00 0.00 N ATOM 218 CA LYS A 15 -4.529 4.196 5.752 1.00 0.00 C ATOM 219 C LYS A 15 -5.811 4.177 4.974 1.00 0.00 C ATOM 220 O LYS A 15 -5.983 4.968 4.068 1.00 0.00 O ATOM 221 CB LYS A 15 -4.153 5.651 6.051 1.00 0.00 C ATOM 222 CG LYS A 15 -5.062 6.351 7.033 1.00 0.00 C ATOM 223 CD LYS A 15 -4.688 7.811 7.148 1.00 0.00 C ATOM 224 CE LYS A 15 -5.659 8.564 8.023 1.00 0.00 C ATOM 225 NZ LYS A 15 -5.359 10.009 8.086 1.00 0.00 N ATOM 0 H LYS A 15 -3.285 4.263 4.116 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.604 3.650 6.692 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.135 5.676 6.439 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.152 6.211 5.116 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.098 6.259 6.708 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.990 5.873 8.010 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.683 7.899 7.560 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.666 8.261 6.156 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.671 8.422 7.643 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.635 8.147 9.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.054 10.481 8.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.404 10.149 8.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.408 10.416 7.130 1.00 0.00 H new ATOM 239 N TYR A 16 -6.680 3.269 5.282 1.00 0.00 N ATOM 240 CA TYR A 16 -7.874 3.100 4.503 1.00 0.00 C ATOM 241 C TYR A 16 -9.043 2.733 5.393 1.00 0.00 C ATOM 242 O TYR A 16 -9.013 1.730 6.116 1.00 0.00 O ATOM 243 CB TYR A 16 -7.643 2.035 3.418 1.00 0.00 C ATOM 244 CG TYR A 16 -8.786 1.856 2.438 1.00 0.00 C ATOM 245 CD1 TYR A 16 -8.882 2.643 1.290 1.00 0.00 C ATOM 246 CD2 TYR A 16 -9.752 0.889 2.645 1.00 0.00 C ATOM 247 CE1 TYR A 16 -9.915 2.466 0.387 1.00 0.00 C ATOM 248 CE2 TYR A 16 -10.780 0.711 1.754 1.00 0.00 C ATOM 249 CZ TYR A 16 -10.862 1.498 0.630 1.00 0.00 C ATOM 250 OH TYR A 16 -11.897 1.306 -0.258 1.00 0.00 O ATOM 0 H TYR A 16 -6.589 2.628 6.070 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.116 4.043 4.013 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.744 2.297 2.860 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.449 1.079 3.905 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.138 3.403 1.103 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.696 0.263 3.523 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.977 3.081 -0.499 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -11.526 -0.049 1.936 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.475 0.583 0.064 1.00 0.00 H new ATOM 351 N LYS A 23 -8.625 2.642 9.195 1.00 0.00 N ATOM 352 CA LYS A 23 -7.693 1.641 9.666 1.00 0.00 C ATOM 353 C LYS A 23 -6.370 1.797 8.951 1.00 0.00 C ATOM 354 O LYS A 23 -6.338 2.215 7.798 1.00 0.00 O ATOM 355 CB LYS A 23 -8.238 0.231 9.407 1.00 0.00 C ATOM 356 CG LYS A 23 -9.541 -0.121 10.115 1.00 0.00 C ATOM 357 CD LYS A 23 -9.394 -0.126 11.637 1.00 0.00 C ATOM 358 CE LYS A 23 -8.436 -1.218 12.120 1.00 0.00 C ATOM 359 NZ LYS A 23 -8.227 -1.160 13.580 1.00 0.00 N ATOM 0 HA LYS A 23 -7.555 1.779 10.738 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -8.387 0.112 8.334 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.478 -0.491 9.706 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.312 0.595 9.829 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.879 -1.102 9.782 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.031 0.847 11.969 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.372 -0.274 12.095 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.834 -2.196 11.849 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.478 -1.111 11.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.572 -1.915 13.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.824 -0.236 13.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.137 -1.287 14.066 1.00 0.00 H new ATOM 373 N ILE A 24 -5.291 1.491 9.628 1.00 0.00 N ATOM 374 CA ILE A 24 -3.980 1.546 9.017 1.00 0.00 C ATOM 375 C ILE A 24 -3.437 0.117 8.923 1.00 0.00 C ATOM 376 O ILE A 24 -3.485 -0.633 9.891 1.00 0.00 O ATOM 377 CB ILE A 24 -2.950 2.494 9.764 1.00 0.00 C ATOM 378 CG1 ILE A 24 -3.421 3.981 9.819 1.00 0.00 C ATOM 379 CG2 ILE A 24 -1.575 2.434 9.093 1.00 0.00 C ATOM 380 CD1 ILE A 24 -4.584 4.281 10.759 1.00 0.00 C ATOM 0 H ILE A 24 -5.292 1.200 10.606 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.096 1.990 8.028 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.888 2.124 10.787 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.573 4.599 10.114 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.705 4.289 8.813 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.884 3.091 9.621 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.199 1.411 9.124 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.662 2.757 8.056 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.824 5.343 10.714 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.455 3.700 10.457 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.306 4.015 11.779 1.00 0.00 H new ATOM 392 N TYR A 25 -2.977 -0.250 7.758 1.00 0.00 N ATOM 393 CA TYR A 25 -2.501 -1.591 7.451 1.00 0.00 C ATOM 394 C TYR A 25 -1.130 -1.505 6.803 1.00 0.00 C ATOM 395 O TYR A 25 -0.704 -0.430 6.398 1.00 0.00 O ATOM 396 CB TYR A 25 -3.416 -2.254 6.404 1.00 0.00 C ATOM 397 CG TYR A 25 -4.889 -2.334 6.729 1.00 0.00 C ATOM 398 CD1 TYR A 25 -5.755 -1.302 6.382 1.00 0.00 C ATOM 399 CD2 TYR A 25 -5.423 -3.454 7.339 1.00 0.00 C ATOM 400 CE1 TYR A 25 -7.103 -1.390 6.638 1.00 0.00 C ATOM 401 CE2 TYR A 25 -6.769 -3.546 7.605 1.00 0.00 C ATOM 402 CZ TYR A 25 -7.605 -2.513 7.252 1.00 0.00 C ATOM 403 OH TYR A 25 -8.964 -2.605 7.501 1.00 0.00 O ATOM 0 H TYR A 25 -2.917 0.388 6.965 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.482 -2.159 8.381 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.306 -1.710 5.466 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.053 -3.267 6.230 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.362 -0.417 5.904 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.771 -4.271 7.611 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.763 -0.582 6.359 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.168 -4.425 8.089 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.159 -3.460 7.939 1.00 0.00 H new ATOM 413 N GLU A 26 -0.454 -2.622 6.714 1.00 0.00 N ATOM 414 CA GLU A 26 0.743 -2.740 5.915 1.00 0.00 C ATOM 415 C GLU A 26 0.372 -3.578 4.706 1.00 0.00 C ATOM 416 O GLU A 26 -0.173 -4.690 4.849 1.00 0.00 O ATOM 417 CB GLU A 26 1.876 -3.444 6.659 1.00 0.00 C ATOM 418 CG GLU A 26 2.540 -2.622 7.723 1.00 0.00 C ATOM 419 CD GLU A 26 3.750 -3.303 8.290 1.00 0.00 C ATOM 420 OE1 GLU A 26 4.829 -3.258 7.644 1.00 0.00 O ATOM 421 OE2 GLU A 26 3.668 -3.871 9.402 1.00 0.00 O ATOM 0 H GLU A 26 -0.719 -3.481 7.196 1.00 0.00 H new ATOM 0 HA GLU A 26 1.098 -1.743 5.654 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.482 -4.352 7.115 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.630 -3.752 5.935 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.829 -1.657 7.307 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.828 -2.423 8.524 1.00 0.00 H new ATOM 428 N ALA A 27 0.626 -3.074 3.548 1.00 0.00 N ATOM 429 CA ALA A 27 0.254 -3.758 2.339 1.00 0.00 C ATOM 430 C ALA A 27 1.332 -3.588 1.313 1.00 0.00 C ATOM 431 O ALA A 27 2.097 -2.641 1.383 1.00 0.00 O ATOM 432 CB ALA A 27 -1.064 -3.207 1.815 1.00 0.00 C ATOM 0 H ALA A 27 1.095 -2.180 3.403 1.00 0.00 H new ATOM 0 HA ALA A 27 0.129 -4.820 2.550 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.339 -3.730 0.899 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.843 -3.353 2.564 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.956 -2.143 1.606 1.00 0.00 H new ATOM 438 N SER A 28 1.415 -4.491 0.395 1.00 0.00 N ATOM 439 CA SER A 28 2.368 -4.388 -0.653 1.00 0.00 C ATOM 440 C SER A 28 1.678 -3.964 -1.931 1.00 0.00 C ATOM 441 O SER A 28 0.511 -4.340 -2.179 1.00 0.00 O ATOM 442 CB SER A 28 3.166 -5.692 -0.797 1.00 0.00 C ATOM 443 OG SER A 28 2.315 -6.835 -0.760 1.00 0.00 O ATOM 0 H SER A 28 0.823 -5.321 0.352 1.00 0.00 H new ATOM 0 HA SER A 28 3.099 -3.616 -0.412 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.718 -5.679 -1.737 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.902 -5.759 0.004 1.00 0.00 H new ATOM 0 HG SER A 28 2.161 -7.157 -1.672 1.00 0.00 H new ATOM 449 N ILE A 29 2.342 -3.143 -2.699 1.00 0.00 N ATOM 450 CA ILE A 29 1.791 -2.649 -3.929 1.00 0.00 C ATOM 451 C ILE A 29 1.810 -3.760 -4.963 1.00 0.00 C ATOM 452 O ILE A 29 2.833 -4.433 -5.140 1.00 0.00 O ATOM 453 CB ILE A 29 2.594 -1.435 -4.477 1.00 0.00 C ATOM 454 CG1 ILE A 29 2.815 -0.372 -3.387 1.00 0.00 C ATOM 455 CG2 ILE A 29 1.867 -0.815 -5.667 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.541 0.173 -2.778 1.00 0.00 C ATOM 0 H ILE A 29 3.279 -2.799 -2.489 1.00 0.00 H new ATOM 0 HA ILE A 29 0.771 -2.319 -3.732 1.00 0.00 H new ATOM 0 HB ILE A 29 3.569 -1.799 -4.800 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.427 -0.803 -2.595 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.383 0.455 -3.813 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.440 0.034 -6.041 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.762 -1.559 -6.457 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.879 -0.477 -5.354 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.789 0.916 -2.020 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.935 0.637 -3.556 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.980 -0.641 -2.319 1.00 0.00 H new ATOM 468 N LYS A 30 0.685 -3.984 -5.595 1.00 0.00 N ATOM 469 CA LYS A 30 0.589 -4.973 -6.628 1.00 0.00 C ATOM 470 C LYS A 30 0.706 -4.249 -7.977 1.00 0.00 C ATOM 471 O LYS A 30 1.566 -4.565 -8.796 1.00 0.00 O ATOM 472 CB LYS A 30 -0.752 -5.771 -6.491 1.00 0.00 C ATOM 473 CG LYS A 30 -0.882 -7.059 -7.349 1.00 0.00 C ATOM 474 CD LYS A 30 -0.973 -6.768 -8.838 1.00 0.00 C ATOM 475 CE LYS A 30 -1.025 -8.023 -9.686 1.00 0.00 C ATOM 476 NZ LYS A 30 -1.061 -7.690 -11.131 1.00 0.00 N ATOM 0 H LYS A 30 -0.185 -3.486 -5.406 1.00 0.00 H new ATOM 0 HA LYS A 30 1.391 -5.707 -6.549 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.881 -6.044 -5.444 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.574 -5.104 -6.750 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.023 -7.703 -7.161 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.769 -7.610 -7.036 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.863 -6.169 -9.031 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.113 -6.169 -9.138 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.155 -8.645 -9.475 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.906 -8.608 -9.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.096 -8.567 -11.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.904 -7.116 -11.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.208 -7.153 -11.385 1.00 0.00 H new ATOM 490 N SER A 31 -0.138 -3.267 -8.187 1.00 0.00 N ATOM 491 CA SER A 31 -0.152 -2.487 -9.417 1.00 0.00 C ATOM 492 C SER A 31 -0.756 -1.120 -9.134 1.00 0.00 C ATOM 493 O SER A 31 -1.121 -0.831 -7.986 1.00 0.00 O ATOM 494 CB SER A 31 -0.958 -3.210 -10.514 1.00 0.00 C ATOM 495 OG SER A 31 -0.366 -4.464 -10.854 1.00 0.00 O ATOM 0 H SER A 31 -0.843 -2.979 -7.508 1.00 0.00 H new ATOM 0 HA SER A 31 0.871 -2.368 -9.775 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.980 -3.370 -10.171 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.014 -2.580 -11.402 1.00 0.00 H new ATOM 0 HG SER A 31 -0.900 -4.900 -11.551 1.00 0.00 H new ATOM 501 N THR A 32 -0.846 -0.288 -10.140 1.00 0.00 N ATOM 502 CA THR A 32 -1.423 1.014 -9.991 1.00 0.00 C ATOM 503 C THR A 32 -1.878 1.535 -11.338 1.00 0.00 C ATOM 504 O THR A 32 -1.510 0.990 -12.385 1.00 0.00 O ATOM 505 CB THR A 32 -0.409 2.014 -9.351 1.00 0.00 C ATOM 506 OG1 THR A 32 -0.977 3.299 -9.174 1.00 0.00 O ATOM 507 CG2 THR A 32 0.864 2.122 -10.157 1.00 0.00 C ATOM 0 H THR A 32 -0.520 -0.498 -11.083 1.00 0.00 H new ATOM 0 HA THR A 32 -2.281 0.928 -9.325 1.00 0.00 H new ATOM 0 HB THR A 32 -0.160 1.608 -8.370 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.897 3.208 -8.849 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.541 2.828 -9.676 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.342 1.144 -10.216 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.630 2.472 -11.162 1.00 0.00 H new ATOM 515 N GLU A 33 -2.675 2.551 -11.287 1.00 0.00 N ATOM 516 CA GLU A 33 -3.162 3.250 -12.435 1.00 0.00 C ATOM 517 C GLU A 33 -3.352 4.695 -12.064 1.00 0.00 C ATOM 518 O GLU A 33 -3.462 5.023 -10.887 1.00 0.00 O ATOM 519 CB GLU A 33 -4.465 2.664 -12.942 1.00 0.00 C ATOM 520 CG GLU A 33 -5.643 2.765 -11.991 1.00 0.00 C ATOM 521 CD GLU A 33 -6.910 2.172 -12.573 1.00 0.00 C ATOM 522 OE1 GLU A 33 -6.985 0.929 -12.739 1.00 0.00 O ATOM 523 OE2 GLU A 33 -7.878 2.927 -12.847 1.00 0.00 O ATOM 0 H GLU A 33 -3.021 2.935 -10.407 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.435 3.154 -13.241 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.729 3.164 -13.874 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.302 1.613 -13.180 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.400 2.252 -11.060 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -5.816 3.812 -11.742 1.00 0.00 H new ATOM 530 N ILE A 34 -3.360 5.548 -13.030 1.00 0.00 N ATOM 531 CA ILE A 34 -3.510 6.953 -12.788 1.00 0.00 C ATOM 532 C ILE A 34 -4.755 7.405 -13.488 1.00 0.00 C ATOM 533 O ILE A 34 -4.820 7.441 -14.722 1.00 0.00 O ATOM 534 CB ILE A 34 -2.293 7.805 -13.280 1.00 0.00 C ATOM 535 CG1 ILE A 34 -0.975 7.451 -12.557 1.00 0.00 C ATOM 536 CG2 ILE A 34 -2.570 9.300 -13.123 1.00 0.00 C ATOM 537 CD1 ILE A 34 -0.413 6.069 -12.817 1.00 0.00 C ATOM 0 H ILE A 34 -3.263 5.297 -14.014 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.568 7.105 -11.710 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.167 7.561 -14.335 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.221 8.185 -12.842 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.135 7.558 -11.484 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.708 9.868 -13.472 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.446 9.571 -13.712 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.753 9.528 -12.073 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.512 5.941 -12.254 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.137 5.317 -12.503 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.209 5.953 -13.882 1.00 0.00 H new ATOM 549 N ASP A 35 -5.718 7.751 -12.722 1.00 0.00 N ATOM 550 CA ASP A 35 -7.003 8.115 -13.246 1.00 0.00 C ATOM 551 C ASP A 35 -7.373 9.499 -12.782 1.00 0.00 C ATOM 552 O ASP A 35 -7.364 9.775 -11.578 1.00 0.00 O ATOM 553 CB ASP A 35 -8.072 7.119 -12.800 1.00 0.00 C ATOM 554 CG ASP A 35 -9.393 7.357 -13.491 1.00 0.00 C ATOM 555 OD1 ASP A 35 -10.165 8.249 -13.061 1.00 0.00 O ATOM 556 OD2 ASP A 35 -9.675 6.676 -14.496 1.00 0.00 O ATOM 0 H ASP A 35 -5.650 7.794 -11.705 1.00 0.00 H new ATOM 0 HA ASP A 35 -6.947 8.100 -14.334 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -7.732 6.105 -13.009 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.209 7.194 -11.721 1.00 0.00 H new ATOM 561 N ASP A 36 -7.632 10.375 -13.742 1.00 0.00 N ATOM 562 CA ASP A 36 -8.073 11.767 -13.515 1.00 0.00 C ATOM 563 C ASP A 36 -6.935 12.587 -12.895 1.00 0.00 C ATOM 564 O ASP A 36 -7.137 13.631 -12.290 1.00 0.00 O ATOM 565 CB ASP A 36 -9.366 11.807 -12.648 1.00 0.00 C ATOM 566 CG ASP A 36 -10.021 13.174 -12.579 1.00 0.00 C ATOM 567 OD1 ASP A 36 -10.611 13.615 -13.596 1.00 0.00 O ATOM 568 OD2 ASP A 36 -9.972 13.831 -11.517 1.00 0.00 O ATOM 0 H ASP A 36 -7.542 10.143 -14.731 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.323 12.220 -14.474 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -10.083 11.092 -13.051 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -9.123 11.480 -11.637 1.00 0.00 H new ATOM 573 N GLY A 37 -5.724 12.125 -13.107 1.00 0.00 N ATOM 574 CA GLY A 37 -4.565 12.824 -12.608 1.00 0.00 C ATOM 575 C GLY A 37 -4.100 12.333 -11.251 1.00 0.00 C ATOM 576 O GLY A 37 -3.058 12.773 -10.755 1.00 0.00 O ATOM 0 H GLY A 37 -5.517 11.269 -13.621 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.750 12.716 -13.323 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.793 13.888 -12.542 1.00 0.00 H new ATOM 580 N GLU A 38 -4.849 11.451 -10.631 1.00 0.00 N ATOM 581 CA GLU A 38 -4.445 10.919 -9.352 1.00 0.00 C ATOM 582 C GLU A 38 -4.122 9.446 -9.464 1.00 0.00 C ATOM 583 O GLU A 38 -4.676 8.738 -10.314 1.00 0.00 O ATOM 584 CB GLU A 38 -5.461 11.232 -8.248 1.00 0.00 C ATOM 585 CG GLU A 38 -6.871 10.752 -8.490 1.00 0.00 C ATOM 586 CD GLU A 38 -7.841 11.335 -7.491 1.00 0.00 C ATOM 587 OE1 GLU A 38 -7.418 11.782 -6.400 1.00 0.00 O ATOM 588 OE2 GLU A 38 -9.052 11.412 -7.807 1.00 0.00 O ATOM 0 H GLU A 38 -5.734 11.090 -10.988 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.527 11.424 -9.050 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.103 10.792 -7.317 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.486 12.312 -8.101 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.180 11.026 -9.499 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.900 9.664 -8.432 1.00 0.00 H new ATOM 595 N VAL A 39 -3.238 8.989 -8.627 1.00 0.00 N ATOM 596 CA VAL A 39 -2.735 7.653 -8.729 1.00 0.00 C ATOM 597 C VAL A 39 -3.471 6.747 -7.766 1.00 0.00 C ATOM 598 O VAL A 39 -3.540 7.003 -6.547 1.00 0.00 O ATOM 599 CB VAL A 39 -1.212 7.590 -8.440 1.00 0.00 C ATOM 600 CG1 VAL A 39 -0.621 6.278 -8.911 1.00 0.00 C ATOM 601 CG2 VAL A 39 -0.468 8.775 -9.042 1.00 0.00 C ATOM 0 H VAL A 39 -2.847 9.531 -7.857 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.900 7.316 -9.752 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.087 7.648 -7.359 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.447 6.262 -8.696 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.108 5.452 -8.392 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.776 6.174 -9.985 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.595 8.690 -8.815 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.609 8.782 -10.123 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.857 9.701 -8.619 1.00 0.00 H new ATOM 611 N LEU A 40 -4.029 5.715 -8.319 1.00 0.00 N ATOM 612 CA LEU A 40 -4.767 4.737 -7.598 1.00 0.00 C ATOM 613 C LEU A 40 -3.951 3.489 -7.561 1.00 0.00 C ATOM 614 O LEU A 40 -3.517 2.987 -8.593 1.00 0.00 O ATOM 615 CB LEU A 40 -6.088 4.458 -8.295 1.00 0.00 C ATOM 616 CG LEU A 40 -6.968 5.670 -8.567 1.00 0.00 C ATOM 617 CD1 LEU A 40 -8.277 5.248 -9.189 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.189 6.463 -7.296 1.00 0.00 C ATOM 0 H LEU A 40 -3.979 5.528 -9.320 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.978 5.093 -6.590 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.878 3.966 -9.245 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.654 3.752 -7.688 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.457 6.318 -9.279 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.892 6.129 -9.376 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.083 4.734 -10.131 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.802 4.576 -8.510 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.820 7.325 -7.510 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.677 5.832 -6.553 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.229 6.804 -6.908 1.00 0.00 H new ATOM 630 N TYR A 41 -3.729 3.005 -6.411 1.00 0.00 N ATOM 631 CA TYR A 41 -2.889 1.855 -6.220 1.00 0.00 C ATOM 632 C TYR A 41 -3.687 0.657 -5.831 1.00 0.00 C ATOM 633 O TYR A 41 -4.688 0.763 -5.140 1.00 0.00 O ATOM 634 CB TYR A 41 -1.824 2.108 -5.158 1.00 0.00 C ATOM 635 CG TYR A 41 -0.749 3.079 -5.562 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.889 4.435 -5.338 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.416 2.628 -6.155 1.00 0.00 C ATOM 638 CE1 TYR A 41 0.108 5.318 -5.697 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.419 3.498 -6.517 1.00 0.00 C ATOM 640 CZ TYR A 41 1.260 4.846 -6.287 1.00 0.00 C ATOM 641 OH TYR A 41 2.260 5.730 -6.645 1.00 0.00 O ATOM 0 H TYR A 41 -4.121 3.386 -5.550 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.400 1.666 -7.176 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.311 2.481 -4.257 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -1.357 1.158 -4.898 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.791 4.809 -4.876 1.00 0.00 H new ATOM 0 HD2 TYR A 41 0.541 1.571 -6.338 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.014 6.376 -5.516 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.323 3.127 -6.977 1.00 0.00 H new ATOM 0 HH TYR A 41 2.948 5.746 -5.947 1.00 0.00 H new ATOM 651 N LEU A 42 -3.219 -0.466 -6.256 1.00 0.00 N ATOM 652 CA LEU A 42 -3.790 -1.724 -5.926 1.00 0.00 C ATOM 653 C LEU A 42 -2.841 -2.360 -4.969 1.00 0.00 C ATOM 654 O LEU A 42 -1.711 -2.715 -5.338 1.00 0.00 O ATOM 655 CB LEU A 42 -3.930 -2.590 -7.181 1.00 0.00 C ATOM 656 CG LEU A 42 -4.409 -4.027 -6.967 1.00 0.00 C ATOM 657 CD1 LEU A 42 -5.781 -4.055 -6.322 1.00 0.00 C ATOM 658 CD2 LEU A 42 -4.424 -4.776 -8.284 1.00 0.00 C ATOM 0 H LEU A 42 -2.402 -0.535 -6.862 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.785 -1.612 -5.496 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.624 -2.096 -7.861 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.963 -2.624 -7.682 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.712 -4.521 -6.291 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.096 -5.089 -6.182 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.739 -3.554 -5.355 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.496 -3.542 -6.965 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.767 -5.797 -8.118 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.098 -4.276 -8.979 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.418 -4.795 -8.703 1.00 0.00 H new ATOM 670 N VAL A 43 -3.256 -2.463 -3.758 1.00 0.00 N ATOM 671 CA VAL A 43 -2.414 -2.937 -2.709 1.00 0.00 C ATOM 672 C VAL A 43 -3.011 -4.200 -2.141 1.00 0.00 C ATOM 673 O VAL A 43 -4.225 -4.386 -2.173 1.00 0.00 O ATOM 674 CB VAL A 43 -2.268 -1.852 -1.580 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.812 -0.530 -2.168 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.567 -1.660 -0.791 1.00 0.00 C ATOM 0 H VAL A 43 -4.200 -2.219 -3.459 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.421 -3.142 -3.108 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.512 -2.214 -0.883 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.717 0.209 -1.372 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.847 -0.663 -2.657 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.544 -0.184 -2.898 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.417 -0.901 -0.023 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.360 -1.340 -1.467 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.850 -2.602 -0.321 1.00 0.00 H new ATOM 686 N HIS A 44 -2.185 -5.079 -1.680 1.00 0.00 N ATOM 687 CA HIS A 44 -2.670 -6.289 -1.064 1.00 0.00 C ATOM 688 C HIS A 44 -2.055 -6.442 0.294 1.00 0.00 C ATOM 689 O HIS A 44 -0.837 -6.300 0.452 1.00 0.00 O ATOM 690 CB HIS A 44 -2.521 -7.553 -1.963 1.00 0.00 C ATOM 691 CG HIS A 44 -1.130 -7.976 -2.322 1.00 0.00 C ATOM 692 ND1 HIS A 44 -0.696 -9.268 -2.202 1.00 0.00 N ATOM 693 CD2 HIS A 44 -0.102 -7.290 -2.859 1.00 0.00 C ATOM 694 CE1 HIS A 44 0.537 -9.359 -2.642 1.00 0.00 C ATOM 695 NE2 HIS A 44 0.921 -8.170 -3.047 1.00 0.00 N ATOM 0 H HIS A 44 -1.169 -4.991 -1.714 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.749 -6.194 -0.939 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.008 -8.387 -1.457 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.070 -7.377 -2.888 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.091 -6.237 -3.097 1.00 0.00 H new ATOM 0 HE1 HIS A 44 1.134 -10.258 -2.667 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.835 -7.943 -3.438 1.00 0.00 H new ATOM 704 N TYR A 45 -2.895 -6.679 1.261 1.00 0.00 N ATOM 705 CA TYR A 45 -2.508 -6.693 2.659 1.00 0.00 C ATOM 706 C TYR A 45 -1.659 -7.918 2.980 1.00 0.00 C ATOM 707 O TYR A 45 -2.008 -9.036 2.600 1.00 0.00 O ATOM 708 CB TYR A 45 -3.765 -6.683 3.542 1.00 0.00 C ATOM 709 CG TYR A 45 -4.782 -5.604 3.188 1.00 0.00 C ATOM 710 CD1 TYR A 45 -4.574 -4.274 3.524 1.00 0.00 C ATOM 711 CD2 TYR A 45 -5.952 -5.928 2.512 1.00 0.00 C ATOM 712 CE1 TYR A 45 -5.507 -3.299 3.197 1.00 0.00 C ATOM 713 CE2 TYR A 45 -6.887 -4.965 2.183 1.00 0.00 C ATOM 714 CZ TYR A 45 -6.663 -3.654 2.527 1.00 0.00 C ATOM 715 OH TYR A 45 -7.601 -2.688 2.204 1.00 0.00 O ATOM 0 H TYR A 45 -3.885 -6.872 1.107 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.911 -5.803 2.861 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -4.249 -7.657 3.472 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.462 -6.551 4.581 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.672 -3.993 4.048 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -6.135 -6.956 2.237 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -5.330 -2.268 3.465 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.789 -5.242 1.658 1.00 0.00 H new ATOM 0 HH TYR A 45 -8.353 -3.106 1.734 1.00 0.00 H new ATOM 864 N GLU A 54 -6.946 -4.502 -2.815 1.00 0.00 N ATOM 865 CA GLU A 54 -7.924 -3.444 -2.858 1.00 0.00 C ATOM 866 C GLU A 54 -7.239 -2.171 -3.330 1.00 0.00 C ATOM 867 O GLU A 54 -6.006 -2.053 -3.251 1.00 0.00 O ATOM 868 CB GLU A 54 -8.564 -3.271 -1.452 1.00 0.00 C ATOM 869 CG GLU A 54 -9.714 -2.276 -1.378 1.00 0.00 C ATOM 870 CD GLU A 54 -10.802 -2.585 -2.374 1.00 0.00 C ATOM 871 OE1 GLU A 54 -10.716 -2.105 -3.518 1.00 0.00 O ATOM 872 OE2 GLU A 54 -11.769 -3.292 -2.034 1.00 0.00 O ATOM 0 HA GLU A 54 -8.726 -3.684 -3.556 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.924 -4.242 -1.113 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.788 -2.957 -0.754 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -10.133 -2.282 -0.372 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.334 -1.271 -1.559 1.00 0.00 H new ATOM 879 N TRP A 55 -8.016 -1.248 -3.819 1.00 0.00 N ATOM 880 CA TRP A 55 -7.498 -0.025 -4.366 1.00 0.00 C ATOM 881 C TRP A 55 -7.567 1.091 -3.374 1.00 0.00 C ATOM 882 O TRP A 55 -8.579 1.283 -2.697 1.00 0.00 O ATOM 883 CB TRP A 55 -8.242 0.355 -5.633 1.00 0.00 C ATOM 884 CG TRP A 55 -8.023 -0.624 -6.743 1.00 0.00 C ATOM 885 CD1 TRP A 55 -8.634 -1.834 -6.900 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.109 -0.490 -7.836 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.183 -2.440 -8.043 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.238 -1.641 -8.630 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.198 0.497 -8.225 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -6.490 -1.836 -9.788 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -5.453 0.300 -9.369 1.00 0.00 C ATOM 892 CH2 TRP A 55 -5.603 -0.857 -10.138 1.00 0.00 C ATOM 0 H TRP A 55 -9.033 -1.322 -3.850 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.450 -0.195 -4.611 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.308 0.422 -5.418 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.919 1.344 -5.957 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.365 -2.252 -6.224 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -8.500 -3.341 -8.400 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.080 1.397 -7.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -6.606 -2.727 -10.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.742 1.053 -9.676 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.005 -0.980 -11.029 1.00 0.00 H new ATOM 903 N VAL A 56 -6.496 1.804 -3.278 1.00 0.00 N ATOM 904 CA VAL A 56 -6.377 2.931 -2.405 1.00 0.00 C ATOM 905 C VAL A 56 -5.763 4.054 -3.205 1.00 0.00 C ATOM 906 O VAL A 56 -5.238 3.822 -4.287 1.00 0.00 O ATOM 907 CB VAL A 56 -5.499 2.624 -1.150 1.00 0.00 C ATOM 908 CG1 VAL A 56 -6.075 1.460 -0.364 1.00 0.00 C ATOM 909 CG2 VAL A 56 -4.053 2.335 -1.534 1.00 0.00 C ATOM 0 H VAL A 56 -5.652 1.616 -3.819 1.00 0.00 H new ATOM 0 HA VAL A 56 -7.365 3.199 -2.029 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.508 3.514 -0.520 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -5.448 1.263 0.506 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.085 1.707 -0.035 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -6.106 0.573 -0.997 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.473 2.126 -0.635 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -4.018 1.471 -2.197 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.632 3.201 -2.044 1.00 0.00 H new ATOM 919 N LYS A 57 -5.830 5.237 -2.714 1.00 0.00 N ATOM 920 CA LYS A 57 -5.283 6.344 -3.432 1.00 0.00 C ATOM 921 C LYS A 57 -3.942 6.704 -2.805 1.00 0.00 C ATOM 922 O LYS A 57 -3.713 6.376 -1.639 1.00 0.00 O ATOM 923 CB LYS A 57 -6.286 7.486 -3.384 1.00 0.00 C ATOM 924 CG LYS A 57 -6.135 8.514 -4.482 1.00 0.00 C ATOM 925 CD LYS A 57 -7.476 9.183 -4.737 1.00 0.00 C ATOM 926 CE LYS A 57 -7.877 10.163 -3.651 1.00 0.00 C ATOM 927 NZ LYS A 57 -7.076 11.393 -3.727 1.00 0.00 N ATOM 0 H LYS A 57 -6.257 5.471 -1.818 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.103 6.109 -4.481 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -7.292 7.069 -3.433 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -6.196 7.989 -2.421 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -5.393 9.260 -4.197 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.775 8.038 -5.394 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.436 9.707 -5.692 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -8.245 8.416 -4.826 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -8.935 10.407 -3.750 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.747 9.700 -2.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -7.535 12.141 -3.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.125 11.212 -3.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.001 11.697 -4.719 1.00 0.00 H new ATOM 941 N ALA A 58 -3.069 7.369 -3.564 1.00 0.00 N ATOM 942 CA ALA A 58 -1.697 7.721 -3.123 1.00 0.00 C ATOM 943 C ALA A 58 -1.691 8.466 -1.789 1.00 0.00 C ATOM 944 O ALA A 58 -0.787 8.308 -0.968 1.00 0.00 O ATOM 945 CB ALA A 58 -1.008 8.558 -4.189 1.00 0.00 C ATOM 0 H ALA A 58 -3.285 7.685 -4.509 1.00 0.00 H new ATOM 0 HA ALA A 58 -1.152 6.788 -2.977 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -0.001 8.812 -3.858 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.952 7.990 -5.118 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.576 9.473 -4.357 1.00 0.00 H new ATOM 951 N ASP A 59 -2.732 9.235 -1.581 1.00 0.00 N ATOM 952 CA ASP A 59 -2.938 10.047 -0.371 1.00 0.00 C ATOM 953 C ASP A 59 -3.048 9.186 0.878 1.00 0.00 C ATOM 954 O ASP A 59 -2.733 9.630 1.987 1.00 0.00 O ATOM 955 CB ASP A 59 -4.245 10.823 -0.490 1.00 0.00 C ATOM 956 CG ASP A 59 -4.301 11.751 -1.662 1.00 0.00 C ATOM 957 OD1 ASP A 59 -4.586 11.276 -2.785 1.00 0.00 O ATOM 958 OD2 ASP A 59 -4.095 12.971 -1.489 1.00 0.00 O ATOM 0 H ASP A 59 -3.489 9.327 -2.258 1.00 0.00 H new ATOM 0 HA ASP A 59 -2.078 10.711 -0.285 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -5.070 10.115 -0.562 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -4.397 11.399 0.423 1.00 0.00 H new ATOM 963 N ARG A 60 -3.476 7.957 0.693 1.00 0.00 N ATOM 964 CA ARG A 60 -3.775 7.048 1.792 1.00 0.00 C ATOM 965 C ARG A 60 -2.573 6.186 2.110 1.00 0.00 C ATOM 966 O ARG A 60 -2.623 5.345 2.988 1.00 0.00 O ATOM 967 CB ARG A 60 -4.932 6.121 1.383 1.00 0.00 C ATOM 968 CG ARG A 60 -6.175 6.837 0.882 1.00 0.00 C ATOM 969 CD ARG A 60 -6.847 7.670 1.960 1.00 0.00 C ATOM 970 NE ARG A 60 -7.504 6.860 2.985 1.00 0.00 N ATOM 971 CZ ARG A 60 -8.825 6.697 3.103 1.00 0.00 C ATOM 972 NH1 ARG A 60 -9.617 6.880 2.051 1.00 0.00 N ATOM 973 NH2 ARG A 60 -9.343 6.265 4.245 1.00 0.00 N ATOM 0 H ARG A 60 -3.630 7.551 -0.230 1.00 0.00 H new ATOM 0 HA ARG A 60 -4.042 7.641 2.667 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -4.580 5.446 0.603 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -5.205 5.504 2.239 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -5.905 7.482 0.046 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -6.884 6.102 0.502 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -6.102 8.310 2.433 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -7.584 8.327 1.497 1.00 0.00 H new ATOM 0 HE ARG A 60 -6.908 6.383 3.662 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -9.217 7.145 1.151 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -10.625 6.755 2.144 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -8.733 6.057 5.035 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -10.352 6.141 4.333 1.00 0.00 H new ATOM 987 N ILE A 61 -1.508 6.386 1.399 1.00 0.00 N ATOM 988 CA ILE A 61 -0.369 5.537 1.533 1.00 0.00 C ATOM 989 C ILE A 61 0.788 6.254 2.212 1.00 0.00 C ATOM 990 O ILE A 61 1.001 7.449 2.000 1.00 0.00 O ATOM 991 CB ILE A 61 0.064 5.010 0.137 1.00 0.00 C ATOM 992 CG1 ILE A 61 -1.078 4.210 -0.497 1.00 0.00 C ATOM 993 CG2 ILE A 61 1.305 4.161 0.231 1.00 0.00 C ATOM 994 CD1 ILE A 61 -0.728 3.575 -1.821 1.00 0.00 C ATOM 0 H ILE A 61 -1.405 7.136 0.715 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.648 4.694 2.166 1.00 0.00 H new ATOM 0 HB ILE A 61 0.295 5.869 -0.493 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.388 3.429 0.197 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -1.934 4.870 -0.638 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.581 3.808 -0.763 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.121 4.754 0.645 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.113 3.306 0.879 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.591 3.028 -2.201 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.447 4.351 -2.534 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.107 2.887 -1.685 1.00 0.00 H new ATOM 1006 N ILE A 62 1.481 5.541 3.072 1.00 0.00 N ATOM 1007 CA ILE A 62 2.698 6.018 3.678 1.00 0.00 C ATOM 1008 C ILE A 62 3.826 5.207 3.060 1.00 0.00 C ATOM 1009 O ILE A 62 3.932 3.999 3.310 1.00 0.00 O ATOM 1010 CB ILE A 62 2.782 5.814 5.240 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.579 6.377 6.020 1.00 0.00 C ATOM 1012 CG2 ILE A 62 4.077 6.396 5.800 1.00 0.00 C ATOM 1013 CD1 ILE A 62 0.332 5.521 5.996 1.00 0.00 C ATOM 0 H ILE A 62 1.210 4.604 3.371 1.00 0.00 H new ATOM 0 HA ILE A 62 2.752 7.092 3.502 1.00 0.00 H new ATOM 0 HB ILE A 62 2.764 4.734 5.384 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.878 6.525 7.058 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.333 7.359 5.616 1.00 0.00 H new ATOM 0 HG21 ILE A 62 4.109 6.242 6.879 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.929 5.899 5.337 1.00 0.00 H new ATOM 0 HG23 ILE A 62 4.119 7.464 5.585 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.454 6.007 6.574 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.001 5.393 4.966 1.00 0.00 H new ATOM 0 HD13 ILE A 62 0.552 4.546 6.431 1.00 0.00 H new ATOM 1025 N TRP A 63 4.611 5.837 2.234 1.00 0.00 N ATOM 1026 CA TRP A 63 5.741 5.192 1.597 1.00 0.00 C ATOM 1027 C TRP A 63 6.922 5.210 2.546 1.00 0.00 C ATOM 1028 O TRP A 63 7.275 6.293 3.059 1.00 0.00 O ATOM 1029 CB TRP A 63 6.116 5.921 0.296 1.00 0.00 C ATOM 1030 CG TRP A 63 5.050 5.871 -0.749 1.00 0.00 C ATOM 1031 CD1 TRP A 63 4.029 6.752 -0.926 1.00 0.00 C ATOM 1032 CD2 TRP A 63 4.906 4.877 -1.765 1.00 0.00 C ATOM 1033 NE1 TRP A 63 3.252 6.363 -1.985 1.00 0.00 N ATOM 1034 CE2 TRP A 63 3.770 5.210 -2.517 1.00 0.00 C ATOM 1035 CE3 TRP A 63 5.629 3.730 -2.108 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 3.340 4.441 -3.589 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 5.202 2.967 -3.174 1.00 0.00 C ATOM 1038 CH2 TRP A 63 4.066 3.323 -3.901 1.00 0.00 C ATOM 0 H TRP A 63 4.491 6.817 1.977 1.00 0.00 H new ATOM 0 HA TRP A 63 5.472 4.164 1.354 1.00 0.00 H new ATOM 0 HB2 TRP A 63 6.339 6.963 0.525 1.00 0.00 H new ATOM 0 HB3 TRP A 63 7.028 5.481 -0.107 1.00 0.00 H new ATOM 0 HD1 TRP A 63 3.856 7.629 -0.321 1.00 0.00 H new ATOM 0 HE1 TRP A 63 2.423 6.852 -2.323 1.00 0.00 H new ATOM 0 HE3 TRP A 63 6.507 3.447 -1.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 2.463 4.715 -4.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 5.755 2.081 -3.450 1.00 0.00 H new ATOM 0 HH2 TRP A 63 3.752 2.703 -4.728 1.00 0.00 H new ATOM 1049 N PRO A 64 7.523 4.041 2.855 1.00 0.00 N ATOM 1050 CA PRO A 64 8.695 3.990 3.716 1.00 0.00 C ATOM 1051 C PRO A 64 9.854 4.712 3.052 1.00 0.00 C ATOM 1052 O PRO A 64 10.353 4.293 1.999 1.00 0.00 O ATOM 1053 CB PRO A 64 8.999 2.488 3.851 1.00 0.00 C ATOM 1054 CG PRO A 64 7.740 1.807 3.438 1.00 0.00 C ATOM 1055 CD PRO A 64 7.103 2.704 2.416 1.00 0.00 C ATOM 0 HA PRO A 64 8.535 4.468 4.682 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.834 2.195 3.215 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.271 2.230 4.874 1.00 0.00 H new ATOM 0 HG2 PRO A 64 7.948 0.823 3.018 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.079 1.656 4.292 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.451 2.481 1.408 1.00 0.00 H new ATOM 0 HD3 PRO A 64 6.018 2.603 2.408 1.00 0.00 H new