USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 369 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -62:sc= 1.25 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 75:sc= 0.627 USER MOD Single : A 11 THR OG1 : rot 75:sc= 0.072 USER MOD Single : A 20 SER OG : rot -91:sc= 0.736 USER MOD Single : A 24 THR OG1 : rot 78:sc= 0.0556 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 79:sc= 0.856 USER MOD Single : A 28 ASN : amide:sc= -0.532 K(o=-0.53,f=-1.6!) USER MOD Single : A 30 LYS NZ :NH3+ 164:sc= -0.0292 (180deg=-0.308) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.577 31.838 11.238 1.00 0.00 N ATOM 2 CA ALA A 1 -1.471 31.259 12.279 1.00 0.00 C ATOM 3 C ALA A 1 -1.368 29.738 12.246 1.00 0.00 C ATOM 4 O ALA A 1 -2.379 29.038 12.190 1.00 0.00 O ATOM 5 CB ALA A 1 -2.914 31.689 12.005 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.646 32.875 11.259 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.405 31.552 11.426 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.865 31.491 10.301 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.170 31.618 13.263 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.570 31.266 12.766 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.981 32.777 12.032 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.220 31.331 11.022 1.00 0.00 H new ATOM 11 N SER A 2 -0.139 29.233 12.282 1.00 0.00 N ATOM 12 CA SER A 2 0.086 27.792 12.255 1.00 0.00 C ATOM 13 C SER A 2 -0.396 27.196 10.935 1.00 0.00 C ATOM 14 O SER A 2 -0.387 25.979 10.750 1.00 0.00 O ATOM 15 CB SER A 2 -0.651 27.127 13.417 1.00 0.00 C ATOM 16 OG SER A 2 -1.910 26.648 12.963 1.00 0.00 O ATOM 0 H SER A 2 0.711 29.795 12.330 1.00 0.00 H new ATOM 0 HA SER A 2 1.156 27.610 12.352 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.058 26.304 13.815 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.792 27.840 14.229 1.00 0.00 H new ATOM 0 HG SER A 2 -2.453 27.401 12.651 1.00 0.00 H new ATOM 22 N LYS A 3 -0.818 28.065 10.022 1.00 0.00 N ATOM 23 CA LYS A 3 -1.302 27.617 8.723 1.00 0.00 C ATOM 24 C LYS A 3 -0.184 26.933 7.945 1.00 0.00 C ATOM 25 O LYS A 3 -0.437 26.060 7.115 1.00 0.00 O ATOM 26 CB LYS A 3 -1.829 28.807 7.919 1.00 0.00 C ATOM 27 CG LYS A 3 -3.005 28.355 7.049 1.00 0.00 C ATOM 28 CD LYS A 3 -3.344 29.456 6.040 1.00 0.00 C ATOM 29 CE LYS A 3 -4.458 28.970 5.111 1.00 0.00 C ATOM 30 NZ LYS A 3 -5.258 30.137 4.643 1.00 0.00 N ATOM 0 H LYS A 3 -0.834 29.076 10.157 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.110 26.904 8.885 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.146 29.603 8.593 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.036 29.216 7.293 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.751 27.433 6.526 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.872 28.139 7.674 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.660 30.359 6.563 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.459 29.717 5.459 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.031 28.443 4.258 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.100 28.262 5.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.016 29.808 4.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.677 30.622 5.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.641 30.797 4.128 1.00 0.00 H new ATOM 44 N GLU A 4 1.053 27.338 8.220 1.00 0.00 N ATOM 45 CA GLU A 4 2.208 26.760 7.539 1.00 0.00 C ATOM 46 C GLU A 4 2.286 25.256 7.789 1.00 0.00 C ATOM 47 O GLU A 4 2.369 24.464 6.850 1.00 0.00 O ATOM 48 CB GLU A 4 3.494 27.426 8.032 1.00 0.00 C ATOM 49 CG GLU A 4 4.563 27.343 6.940 1.00 0.00 C ATOM 50 CD GLU A 4 4.481 28.567 6.033 1.00 0.00 C ATOM 51 OE1 GLU A 4 3.458 29.232 6.059 1.00 0.00 O ATOM 52 OE2 GLU A 4 5.443 28.822 5.327 1.00 0.00 O ATOM 0 H GLU A 4 1.281 28.059 8.905 1.00 0.00 H new ATOM 0 HA GLU A 4 2.095 26.933 6.469 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.301 28.468 8.289 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.846 26.934 8.939 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.553 27.282 7.393 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.424 26.435 6.353 1.00 0.00 H new ATOM 59 N LEU A 5 2.264 24.872 9.061 1.00 0.00 N ATOM 60 CA LEU A 5 2.336 23.462 9.421 1.00 0.00 C ATOM 61 C LEU A 5 1.073 22.728 8.982 1.00 0.00 C ATOM 62 O LEU A 5 1.139 21.606 8.483 1.00 0.00 O ATOM 63 CB LEU A 5 2.506 23.319 10.936 1.00 0.00 C ATOM 64 CG LEU A 5 3.816 23.978 11.367 1.00 0.00 C ATOM 65 CD1 LEU A 5 3.646 24.591 12.758 1.00 0.00 C ATOM 66 CD2 LEU A 5 4.927 22.925 11.406 1.00 0.00 C ATOM 0 H LEU A 5 2.197 25.511 9.853 1.00 0.00 H new ATOM 0 HA LEU A 5 3.194 23.022 8.912 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.666 23.784 11.452 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.508 22.265 11.214 1.00 0.00 H new ATOM 0 HG LEU A 5 4.080 24.760 10.656 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.580 25.061 13.065 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.855 25.340 12.731 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.382 23.809 13.470 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.862 23.394 11.713 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.662 22.143 12.118 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.049 22.488 10.415 1.00 0.00 H new ATOM 78 N GLU A 6 -0.075 23.371 9.168 1.00 0.00 N ATOM 79 CA GLU A 6 -1.346 22.763 8.788 1.00 0.00 C ATOM 80 C GLU A 6 -1.313 22.323 7.327 1.00 0.00 C ATOM 81 O GLU A 6 -1.776 21.234 6.988 1.00 0.00 O ATOM 82 CB GLU A 6 -2.483 23.765 8.991 1.00 0.00 C ATOM 83 CG GLU A 6 -3.808 23.131 8.566 1.00 0.00 C ATOM 84 CD GLU A 6 -4.975 23.989 9.045 1.00 0.00 C ATOM 85 OE1 GLU A 6 -4.740 24.878 9.847 1.00 0.00 O ATOM 86 OE2 GLU A 6 -6.085 23.743 8.605 1.00 0.00 O ATOM 0 H GLU A 6 -0.152 24.303 9.575 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.512 21.889 9.417 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.532 24.068 10.037 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.296 24.666 8.407 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.841 23.031 7.481 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.890 22.127 8.982 1.00 0.00 H new ATOM 93 N LEU A 7 -0.761 23.174 6.468 1.00 0.00 N ATOM 94 CA LEU A 7 -0.674 22.859 5.049 1.00 0.00 C ATOM 95 C LEU A 7 0.260 21.673 4.820 1.00 0.00 C ATOM 96 O LEU A 7 -0.087 20.721 4.121 1.00 0.00 O ATOM 97 CB LEU A 7 -0.156 24.074 4.276 1.00 0.00 C ATOM 98 CG LEU A 7 -0.173 23.774 2.776 1.00 0.00 C ATOM 99 CD1 LEU A 7 -1.078 24.781 2.064 1.00 0.00 C ATOM 100 CD2 LEU A 7 1.248 23.885 2.220 1.00 0.00 C ATOM 0 H LEU A 7 -0.370 24.080 6.728 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.670 22.598 4.692 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.776 24.945 4.490 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.857 24.317 4.597 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.552 22.765 2.611 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.090 24.567 0.995 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.090 24.704 2.461 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.699 25.790 2.228 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.238 23.672 1.151 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.626 24.894 2.385 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.894 23.168 2.727 1.00 0.00 H new ATOM 112 N ILE A 8 1.445 21.735 5.415 1.00 0.00 N ATOM 113 CA ILE A 8 2.417 20.658 5.266 1.00 0.00 C ATOM 114 C ILE A 8 1.835 19.341 5.768 1.00 0.00 C ATOM 115 O ILE A 8 2.089 18.280 5.196 1.00 0.00 O ATOM 116 CB ILE A 8 3.690 20.992 6.047 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.322 22.261 5.471 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.682 19.832 5.932 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.460 22.724 6.381 1.00 0.00 C ATOM 0 H ILE A 8 1.755 22.511 6.000 1.00 0.00 H new ATOM 0 HA ILE A 8 2.660 20.554 4.209 1.00 0.00 H new ATOM 0 HB ILE A 8 3.440 21.152 7.096 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.701 22.068 4.467 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.571 23.046 5.383 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.588 20.071 6.489 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.233 18.927 6.342 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.933 19.670 4.884 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.910 23.628 5.970 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.068 22.934 7.376 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.215 21.941 6.447 1.00 0.00 H new ATOM 131 N THR A 9 1.052 19.416 6.839 1.00 0.00 N ATOM 132 CA THR A 9 0.438 18.224 7.408 1.00 0.00 C ATOM 133 C THR A 9 -0.563 17.620 6.428 1.00 0.00 C ATOM 134 O THR A 9 -0.559 16.413 6.187 1.00 0.00 O ATOM 135 CB THR A 9 -0.272 18.576 8.719 1.00 0.00 C ATOM 136 OG1 THR A 9 0.687 19.000 9.675 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.014 17.346 9.249 1.00 0.00 C ATOM 0 H THR A 9 0.829 20.284 7.327 1.00 0.00 H new ATOM 0 HA THR A 9 1.221 17.492 7.607 1.00 0.00 H new ATOM 0 HB THR A 9 -0.988 19.378 8.540 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.993 19.904 9.452 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.518 17.599 10.182 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.751 17.021 8.515 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.302 16.541 9.429 1.00 0.00 H new ATOM 145 N LEU A 10 -1.416 18.468 5.865 1.00 0.00 N ATOM 146 CA LEU A 10 -2.419 18.007 4.910 1.00 0.00 C ATOM 147 C LEU A 10 -1.748 17.345 3.712 1.00 0.00 C ATOM 148 O LEU A 10 -2.259 16.370 3.162 1.00 0.00 O ATOM 149 CB LEU A 10 -3.270 19.187 4.437 1.00 0.00 C ATOM 150 CG LEU A 10 -4.645 19.128 5.106 1.00 0.00 C ATOM 151 CD1 LEU A 10 -4.479 19.189 6.624 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.488 20.316 4.638 1.00 0.00 C ATOM 0 H LEU A 10 -1.434 19.471 6.051 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.059 17.276 5.404 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.775 20.127 4.682 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.380 19.158 3.353 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.142 18.197 4.833 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.459 19.147 7.099 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.877 18.344 6.958 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.982 20.120 6.899 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.468 20.276 5.113 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.990 21.246 4.911 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.608 20.273 3.555 1.00 0.00 H new ATOM 164 N THR A 11 -0.600 17.880 3.313 1.00 0.00 N ATOM 165 CA THR A 11 0.131 17.331 2.179 1.00 0.00 C ATOM 166 C THR A 11 0.688 15.952 2.519 1.00 0.00 C ATOM 167 O THR A 11 0.558 15.010 1.740 1.00 0.00 O ATOM 168 CB THR A 11 1.279 18.267 1.792 1.00 0.00 C ATOM 169 OG1 THR A 11 0.744 19.485 1.293 1.00 0.00 O ATOM 170 CG2 THR A 11 2.141 17.607 0.717 1.00 0.00 C ATOM 0 H THR A 11 -0.159 18.687 3.754 1.00 0.00 H new ATOM 0 HA THR A 11 -0.557 17.236 1.339 1.00 0.00 H new ATOM 0 HB THR A 11 1.894 18.470 2.669 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.404 20.023 2.039 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.957 18.276 0.444 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.551 16.673 1.102 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.531 17.401 -0.163 1.00 0.00 H new ATOM 178 N VAL A 12 1.312 15.842 3.684 1.00 0.00 N ATOM 179 CA VAL A 12 1.887 14.570 4.111 1.00 0.00 C ATOM 180 C VAL A 12 0.822 13.476 4.138 1.00 0.00 C ATOM 181 O VAL A 12 1.084 12.326 3.787 1.00 0.00 O ATOM 182 CB VAL A 12 2.501 14.721 5.506 1.00 0.00 C ATOM 183 CG1 VAL A 12 3.147 13.400 5.933 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.564 15.823 5.481 1.00 0.00 C ATOM 0 H VAL A 12 1.433 16.609 4.346 1.00 0.00 H new ATOM 0 HA VAL A 12 2.661 14.286 3.398 1.00 0.00 H new ATOM 0 HB VAL A 12 1.718 14.986 6.216 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.582 13.512 6.926 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.391 12.615 5.955 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.928 13.131 5.222 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.001 15.930 6.474 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.345 15.559 4.768 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.104 16.765 5.183 1.00 0.00 H new ATOM 194 N GLY A 13 -0.378 13.846 4.555 1.00 0.00 N ATOM 195 CA GLY A 13 -1.480 12.895 4.635 1.00 0.00 C ATOM 196 C GLY A 13 -1.902 12.441 3.247 1.00 0.00 C ATOM 197 O GLY A 13 -2.150 11.260 3.012 1.00 0.00 O ATOM 0 H GLY A 13 -0.616 14.795 4.843 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.179 12.032 5.229 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.326 13.354 5.146 1.00 0.00 H new ATOM 201 N PHE A 14 -1.976 13.393 2.327 1.00 0.00 N ATOM 202 CA PHE A 14 -2.367 13.088 0.960 1.00 0.00 C ATOM 203 C PHE A 14 -1.296 12.239 0.292 1.00 0.00 C ATOM 204 O PHE A 14 -1.594 11.383 -0.543 1.00 0.00 O ATOM 205 CB PHE A 14 -2.565 14.385 0.166 1.00 0.00 C ATOM 206 CG PHE A 14 -3.046 14.056 -1.230 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.329 13.525 -1.415 1.00 0.00 C ATOM 208 CD2 PHE A 14 -2.215 14.278 -2.333 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.779 13.220 -2.705 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.664 13.971 -3.623 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.948 13.441 -3.808 1.00 0.00 C ATOM 0 H PHE A 14 -1.772 14.377 2.502 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.306 12.535 0.979 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.289 15.025 0.670 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.628 14.940 0.118 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.970 13.351 -0.563 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.226 14.687 -2.189 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.769 12.813 -2.849 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.022 14.142 -4.474 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.296 13.203 -4.802 1.00 0.00 H new ATOM 221 N GLY A 15 -0.046 12.478 0.672 1.00 0.00 N ATOM 222 CA GLY A 15 1.070 11.726 0.097 1.00 0.00 C ATOM 223 C GLY A 15 1.088 10.303 0.636 1.00 0.00 C ATOM 224 O GLY A 15 1.436 9.359 -0.074 1.00 0.00 O ATOM 0 H GLY A 15 0.221 13.176 1.366 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.983 11.709 -0.989 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.011 12.223 0.333 1.00 0.00 H new ATOM 228 N ILE A 16 0.702 10.156 1.897 1.00 0.00 N ATOM 229 CA ILE A 16 0.674 8.834 2.522 1.00 0.00 C ATOM 230 C ILE A 16 -0.447 7.989 1.932 1.00 0.00 C ATOM 231 O ILE A 16 -0.314 6.774 1.786 1.00 0.00 O ATOM 232 CB ILE A 16 0.479 8.973 4.030 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.762 9.519 4.660 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.156 7.607 4.635 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.425 10.200 5.984 1.00 0.00 C ATOM 0 H ILE A 16 0.407 10.922 2.502 1.00 0.00 H new ATOM 0 HA ILE A 16 1.625 8.339 2.327 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.345 9.659 4.227 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.473 8.709 4.825 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.239 10.229 3.984 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.017 7.709 5.711 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.758 7.218 4.187 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.978 6.919 4.439 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.337 10.590 6.435 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.730 11.020 5.805 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.967 9.477 6.659 1.00 0.00 H new ATOM 247 N LEU A 17 -1.547 8.642 1.592 1.00 0.00 N ATOM 248 CA LEU A 17 -2.688 7.941 1.009 1.00 0.00 C ATOM 249 C LEU A 17 -2.338 7.398 -0.371 1.00 0.00 C ATOM 250 O LEU A 17 -2.683 6.267 -0.708 1.00 0.00 O ATOM 251 CB LEU A 17 -3.886 8.887 0.896 1.00 0.00 C ATOM 252 CG LEU A 17 -5.093 8.285 1.621 1.00 0.00 C ATOM 253 CD1 LEU A 17 -4.797 8.179 3.121 1.00 0.00 C ATOM 254 CD2 LEU A 17 -6.324 9.179 1.413 1.00 0.00 C ATOM 0 H LEU A 17 -1.677 9.647 1.707 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.945 7.107 1.662 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.637 9.856 1.328 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.128 9.058 -0.153 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.290 7.292 1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.659 7.750 3.632 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.928 7.540 3.276 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.594 9.172 3.523 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.180 8.746 1.931 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.123 10.173 1.812 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.544 9.253 0.348 1.00 0.00 H new ATOM 266 N ILE A 18 -1.652 8.210 -1.165 1.00 0.00 N ATOM 267 CA ILE A 18 -1.260 7.796 -2.506 1.00 0.00 C ATOM 268 C ILE A 18 -0.312 6.603 -2.442 1.00 0.00 C ATOM 269 O ILE A 18 -0.393 5.690 -3.264 1.00 0.00 O ATOM 270 CB ILE A 18 -0.578 8.956 -3.232 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.608 10.051 -3.523 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.023 8.450 -4.546 1.00 0.00 C ATOM 273 CD1 ILE A 18 -0.894 11.316 -4.009 1.00 0.00 C ATOM 0 H ILE A 18 -1.357 9.152 -0.907 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.156 7.504 -3.053 1.00 0.00 H new ATOM 0 HB ILE A 18 0.215 9.365 -2.606 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.314 9.708 -4.279 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -2.184 10.270 -2.624 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.510 9.276 -5.065 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.756 7.671 -4.335 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.768 8.042 -5.175 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.630 12.093 -4.215 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.205 11.664 -3.239 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.338 11.093 -4.919 1.00 0.00 H new ATOM 285 N PHE A 19 0.585 6.618 -1.462 1.00 0.00 N ATOM 286 CA PHE A 19 1.544 5.528 -1.300 1.00 0.00 C ATOM 287 C PHE A 19 0.831 4.244 -0.894 1.00 0.00 C ATOM 288 O PHE A 19 1.089 3.174 -1.443 1.00 0.00 O ATOM 289 CB PHE A 19 2.581 5.902 -0.238 1.00 0.00 C ATOM 290 CG PHE A 19 3.933 6.068 -0.891 1.00 0.00 C ATOM 291 CD1 PHE A 19 4.599 4.951 -1.411 1.00 0.00 C ATOM 292 CD2 PHE A 19 4.520 7.335 -0.974 1.00 0.00 C ATOM 293 CE1 PHE A 19 5.852 5.103 -2.016 1.00 0.00 C ATOM 294 CE2 PHE A 19 5.774 7.487 -1.580 1.00 0.00 C ATOM 295 CZ PHE A 19 6.440 6.371 -2.101 1.00 0.00 C ATOM 0 H PHE A 19 0.669 7.365 -0.773 1.00 0.00 H new ATOM 0 HA PHE A 19 2.046 5.362 -2.253 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.290 6.827 0.260 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.628 5.128 0.528 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.146 3.973 -1.345 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.007 8.196 -0.571 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.366 4.242 -2.417 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.227 8.465 -1.645 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.407 6.488 -2.568 1.00 0.00 H new ATOM 305 N SER A 20 -0.071 4.356 0.075 1.00 0.00 N ATOM 306 CA SER A 20 -0.811 3.192 0.541 1.00 0.00 C ATOM 307 C SER A 20 -1.678 2.629 -0.576 1.00 0.00 C ATOM 308 O SER A 20 -1.852 1.416 -0.679 1.00 0.00 O ATOM 309 CB SER A 20 -1.685 3.573 1.739 1.00 0.00 C ATOM 310 OG SER A 20 -2.133 4.913 1.581 1.00 0.00 O ATOM 0 H SER A 20 -0.305 5.229 0.547 1.00 0.00 H new ATOM 0 HA SER A 20 -0.098 2.427 0.847 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.538 2.898 1.812 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.118 3.473 2.665 1.00 0.00 H new ATOM 0 HG SER A 20 -1.496 5.523 2.008 1.00 0.00 H new ATOM 316 N LEU A 21 -2.225 3.512 -1.408 1.00 0.00 N ATOM 317 CA LEU A 21 -3.065 3.081 -2.502 1.00 0.00 C ATOM 318 C LEU A 21 -2.264 2.238 -3.484 1.00 0.00 C ATOM 319 O LEU A 21 -2.743 1.221 -3.980 1.00 0.00 O ATOM 320 CB LEU A 21 -3.639 4.311 -3.218 1.00 0.00 C ATOM 321 CG LEU A 21 -4.455 3.874 -4.436 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.585 2.950 -3.989 1.00 0.00 C ATOM 323 CD2 LEU A 21 -5.045 5.102 -5.127 1.00 0.00 C ATOM 0 H LEU A 21 -2.098 4.522 -1.340 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.880 2.474 -2.108 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.268 4.880 -2.533 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.830 4.971 -3.530 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.806 3.344 -5.133 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.166 2.639 -4.857 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.165 2.071 -3.500 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.233 3.479 -3.290 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.626 4.788 -5.994 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.692 5.635 -4.431 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.239 5.760 -5.450 1.00 0.00 H new ATOM 335 N ILE A 22 -1.043 2.675 -3.767 1.00 0.00 N ATOM 336 CA ILE A 22 -0.191 1.955 -4.708 1.00 0.00 C ATOM 337 C ILE A 22 0.192 0.592 -4.149 1.00 0.00 C ATOM 338 O ILE A 22 0.375 -0.369 -4.898 1.00 0.00 O ATOM 339 CB ILE A 22 1.072 2.767 -5.004 1.00 0.00 C ATOM 340 CG1 ILE A 22 0.697 4.027 -5.793 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.044 1.920 -5.834 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.899 4.974 -5.851 1.00 0.00 C ATOM 0 H ILE A 22 -0.624 3.513 -3.365 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.748 1.810 -5.633 1.00 0.00 H new ATOM 0 HB ILE A 22 1.547 3.051 -4.065 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.385 3.757 -6.802 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.149 4.526 -5.320 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.943 2.499 -6.044 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.312 1.023 -5.276 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.568 1.635 -6.772 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.630 5.869 -6.412 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.191 5.254 -4.839 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.733 4.474 -6.343 1.00 0.00 H new ATOM 354 N VAL A 23 0.304 0.518 -2.829 1.00 0.00 N ATOM 355 CA VAL A 23 0.663 -0.730 -2.169 1.00 0.00 C ATOM 356 C VAL A 23 -0.464 -1.750 -2.307 1.00 0.00 C ATOM 357 O VAL A 23 -0.241 -2.882 -2.732 1.00 0.00 O ATOM 358 CB VAL A 23 0.947 -0.476 -0.687 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.060 -1.812 0.047 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.266 0.291 -0.547 1.00 0.00 C ATOM 0 H VAL A 23 0.152 1.304 -2.197 1.00 0.00 H new ATOM 0 HA VAL A 23 1.559 -1.127 -2.646 1.00 0.00 H new ATOM 0 HB VAL A 23 0.134 0.109 -0.256 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.262 -1.631 1.103 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.125 -2.363 -0.054 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.873 -2.396 -0.383 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.471 0.473 0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.076 -0.297 -0.978 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.191 1.243 -1.072 1.00 0.00 H new ATOM 370 N THR A 24 -1.673 -1.338 -1.946 1.00 0.00 N ATOM 371 CA THR A 24 -2.825 -2.226 -2.034 1.00 0.00 C ATOM 372 C THR A 24 -3.096 -2.605 -3.486 1.00 0.00 C ATOM 373 O THR A 24 -3.563 -3.707 -3.774 1.00 0.00 O ATOM 374 CB THR A 24 -4.059 -1.543 -1.440 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.773 -1.122 -0.114 1.00 0.00 O ATOM 376 CG2 THR A 24 -5.234 -2.523 -1.424 1.00 0.00 C ATOM 0 H THR A 24 -1.880 -0.404 -1.593 1.00 0.00 H new ATOM 0 HA THR A 24 -2.608 -3.132 -1.469 1.00 0.00 H new ATOM 0 HB THR A 24 -4.322 -0.678 -2.049 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.235 -0.303 -0.140 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.111 -2.033 -1.000 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.454 -2.844 -2.442 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.975 -3.391 -0.818 1.00 0.00 H new ATOM 384 N TYR A 25 -2.801 -1.684 -4.397 1.00 0.00 N ATOM 385 CA TYR A 25 -3.019 -1.932 -5.818 1.00 0.00 C ATOM 386 C TYR A 25 -2.099 -3.044 -6.311 1.00 0.00 C ATOM 387 O TYR A 25 -2.549 -3.999 -6.944 1.00 0.00 O ATOM 388 CB TYR A 25 -2.755 -0.655 -6.617 1.00 0.00 C ATOM 389 CG TYR A 25 -2.906 -0.942 -8.094 1.00 0.00 C ATOM 390 CD1 TYR A 25 -4.153 -1.321 -8.605 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.803 -0.832 -8.948 1.00 0.00 C ATOM 392 CE1 TYR A 25 -4.297 -1.587 -9.973 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.947 -1.098 -10.314 1.00 0.00 C ATOM 394 CZ TYR A 25 -3.193 -1.476 -10.827 1.00 0.00 C ATOM 395 OH TYR A 25 -3.335 -1.739 -12.173 1.00 0.00 O ATOM 0 H TYR A 25 -2.413 -0.766 -4.180 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.054 -2.241 -5.962 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.452 0.126 -6.315 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.751 -0.284 -6.409 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.003 -1.408 -7.945 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.841 -0.542 -8.553 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.259 -1.878 -10.369 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.096 -1.012 -10.973 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.474 -1.614 -12.623 1.00 0.00 H new ATOM 405 N CYS A 26 -0.810 -2.911 -6.017 1.00 0.00 N ATOM 406 CA CYS A 26 0.165 -3.911 -6.438 1.00 0.00 C ATOM 407 C CYS A 26 -0.199 -5.279 -5.874 1.00 0.00 C ATOM 408 O CYS A 26 0.051 -6.304 -6.504 1.00 0.00 O ATOM 409 CB CYS A 26 1.562 -3.514 -5.959 1.00 0.00 C ATOM 410 SG CYS A 26 2.087 -2.009 -6.815 1.00 0.00 S ATOM 0 H CYS A 26 -0.418 -2.128 -5.494 1.00 0.00 H new ATOM 0 HA CYS A 26 0.158 -3.964 -7.527 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.556 -3.349 -4.882 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.268 -4.321 -6.154 1.00 0.00 H new ATOM 0 HG CYS A 26 1.528 -0.976 -6.259 1.00 0.00 H new ATOM 416 N ILE A 27 -0.791 -5.286 -4.684 1.00 0.00 N ATOM 417 CA ILE A 27 -1.183 -6.538 -4.045 1.00 0.00 C ATOM 418 C ILE A 27 -2.379 -7.156 -4.761 1.00 0.00 C ATOM 419 O ILE A 27 -2.409 -8.361 -5.013 1.00 0.00 O ATOM 420 CB ILE A 27 -1.539 -6.285 -2.580 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.270 -5.934 -1.801 1.00 0.00 C ATOM 422 CG2 ILE A 27 -2.170 -7.544 -1.982 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.647 -5.384 -0.423 1.00 0.00 C ATOM 0 H ILE A 27 -1.009 -4.447 -4.146 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.344 -7.231 -4.102 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.247 -5.459 -2.517 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.357 -6.819 -1.691 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.314 -5.196 -2.351 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.424 -7.363 -0.937 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.074 -7.796 -2.536 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.463 -8.371 -2.046 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.259 -5.135 0.130 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.257 -4.488 -0.543 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.212 -6.137 0.127 1.00 0.00 H new ATOM 435 N ASN A 28 -3.363 -6.326 -5.086 1.00 0.00 N ATOM 436 CA ASN A 28 -4.560 -6.803 -5.770 1.00 0.00 C ATOM 437 C ASN A 28 -4.210 -7.330 -7.159 1.00 0.00 C ATOM 438 O ASN A 28 -4.807 -8.296 -7.636 1.00 0.00 O ATOM 439 CB ASN A 28 -5.577 -5.669 -5.894 1.00 0.00 C ATOM 440 CG ASN A 28 -6.158 -5.340 -4.524 1.00 0.00 C ATOM 441 OD1 ASN A 28 -6.238 -6.210 -3.656 1.00 0.00 O ATOM 442 ND2 ASN A 28 -6.571 -4.127 -4.275 1.00 0.00 N ATOM 0 H ASN A 28 -3.357 -5.325 -4.889 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.991 -7.615 -5.184 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -5.099 -4.786 -6.318 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.376 -5.958 -6.577 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -6.961 -3.899 -3.360 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.504 -3.408 -4.995 1.00 0.00 H new ATOM 449 N ALA A 29 -3.244 -6.688 -7.804 1.00 0.00 N ATOM 450 CA ALA A 29 -2.825 -7.101 -9.139 1.00 0.00 C ATOM 451 C ALA A 29 -2.083 -8.430 -9.086 1.00 0.00 C ATOM 452 O ALA A 29 -2.385 -9.354 -9.842 1.00 0.00 O ATOM 453 CB ALA A 29 -1.921 -6.033 -9.756 1.00 0.00 C ATOM 0 H ALA A 29 -2.739 -5.885 -7.429 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.716 -7.224 -9.755 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.612 -6.349 -10.753 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.466 -5.091 -9.826 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.039 -5.896 -9.130 1.00 0.00 H new ATOM 459 N LYS A 30 -1.113 -8.521 -8.188 1.00 0.00 N ATOM 460 CA LYS A 30 -0.332 -9.744 -8.043 1.00 0.00 C ATOM 461 C LYS A 30 -1.238 -10.917 -7.684 1.00 0.00 C ATOM 462 O LYS A 30 -0.924 -12.069 -7.970 1.00 0.00 O ATOM 463 CB LYS A 30 0.730 -9.562 -6.955 1.00 0.00 C ATOM 464 CG LYS A 30 1.662 -8.408 -7.335 1.00 0.00 C ATOM 465 CD LYS A 30 2.904 -8.960 -8.034 1.00 0.00 C ATOM 466 CE LYS A 30 3.800 -7.800 -8.469 1.00 0.00 C ATOM 467 NZ LYS A 30 4.359 -7.124 -7.264 1.00 0.00 N ATOM 0 H LYS A 30 -0.848 -7.769 -7.552 1.00 0.00 H new ATOM 0 HA LYS A 30 0.158 -9.955 -8.994 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.252 -9.357 -5.997 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.303 -10.481 -6.835 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.143 -7.710 -7.992 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.951 -7.852 -6.443 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.449 -9.622 -7.362 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.613 -9.554 -8.900 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.609 -8.168 -9.100 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.228 -7.089 -9.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.163 -6.526 -7.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.624 -6.534 -6.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.681 -7.840 -6.582 1.00 0.00 H new ATOM 481 N ALA A 31 -2.366 -10.617 -7.055 1.00 0.00 N ATOM 482 CA ALA A 31 -3.306 -11.657 -6.663 1.00 0.00 C ATOM 483 C ALA A 31 -3.780 -12.443 -7.878 1.00 0.00 C ATOM 484 O ALA A 31 -4.231 -13.580 -7.759 1.00 0.00 O ATOM 485 CB ALA A 31 -4.510 -11.034 -5.956 1.00 0.00 C ATOM 0 H ALA A 31 -2.651 -9.669 -6.807 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.796 -12.339 -5.982 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.208 -11.819 -5.666 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.174 -10.501 -5.067 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.007 -10.337 -6.630 1.00 0.00 H new ATOM 491 N ASP A 32 -3.674 -11.826 -9.047 1.00 0.00 N ATOM 492 CA ASP A 32 -4.098 -12.472 -10.286 1.00 0.00 C ATOM 493 C ASP A 32 -3.001 -13.381 -10.828 1.00 0.00 C ATOM 494 O ASP A 32 -3.212 -14.122 -11.789 1.00 0.00 O ATOM 495 CB ASP A 32 -4.449 -11.415 -11.335 1.00 0.00 C ATOM 496 CG ASP A 32 -5.732 -10.691 -10.940 1.00 0.00 C ATOM 497 OD1 ASP A 32 -5.655 -9.803 -10.108 1.00 0.00 O ATOM 498 OD2 ASP A 32 -6.772 -11.036 -11.477 1.00 0.00 O ATOM 0 H ASP A 32 -3.301 -10.884 -9.166 1.00 0.00 H new ATOM 0 HA ASP A 32 -4.978 -13.077 -10.069 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -3.632 -10.699 -11.429 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.573 -11.886 -12.310 1.00 0.00 H new ATOM 503 N VAL A 33 -1.834 -13.323 -10.200 1.00 0.00 N ATOM 504 CA VAL A 33 -0.707 -14.146 -10.624 1.00 0.00 C ATOM 505 C VAL A 33 -0.532 -15.331 -9.681 1.00 0.00 C ATOM 506 O VAL A 33 -0.057 -16.394 -10.083 1.00 0.00 O ATOM 507 CB VAL A 33 0.573 -13.310 -10.650 1.00 0.00 C ATOM 508 CG1 VAL A 33 1.731 -14.166 -11.163 1.00 0.00 C ATOM 509 CG2 VAL A 33 0.374 -12.111 -11.581 1.00 0.00 C ATOM 0 H VAL A 33 -1.643 -12.719 -9.400 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.909 -14.521 -11.627 1.00 0.00 H new ATOM 0 HB VAL A 33 0.801 -12.959 -9.644 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.644 -13.570 -11.182 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.870 -15.023 -10.503 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.506 -14.517 -12.170 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.284 -11.512 -11.603 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.149 -12.465 -12.587 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.453 -11.501 -11.217 1.00 0.00 H new ATOM 519 N LEU A 34 -0.917 -15.141 -8.425 1.00 0.00 N ATOM 520 CA LEU A 34 -0.796 -16.205 -7.429 1.00 0.00 C ATOM 521 C LEU A 34 -2.086 -16.994 -7.301 1.00 0.00 C ATOM 522 O LEU A 34 -2.110 -18.211 -7.474 1.00 0.00 O ATOM 523 CB LEU A 34 -0.416 -15.609 -6.065 1.00 0.00 C ATOM 524 CG LEU A 34 1.079 -15.268 -6.037 1.00 0.00 C ATOM 525 CD1 LEU A 34 1.897 -16.560 -6.061 1.00 0.00 C ATOM 526 CD2 LEU A 34 1.446 -14.420 -7.256 1.00 0.00 C ATOM 0 H LEU A 34 -1.312 -14.270 -8.072 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.013 -16.886 -7.762 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -1.005 -14.712 -5.875 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.650 -16.319 -5.271 1.00 0.00 H new ATOM 0 HG LEU A 34 1.298 -14.707 -5.128 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.960 -16.318 -6.041 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.646 -17.166 -5.190 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.669 -17.118 -6.969 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.509 -14.183 -7.227 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.223 -14.976 -8.167 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.868 -13.496 -7.244 1.00 0.00 H new ATOM 538 N PHE A 35 -3.146 -16.287 -7.002 1.00 0.00 N ATOM 539 CA PHE A 35 -4.458 -16.914 -6.846 1.00 0.00 C ATOM 540 C PHE A 35 -5.141 -17.100 -8.199 1.00 0.00 C ATOM 541 O PHE A 35 -6.371 -17.082 -8.305 1.00 0.00 O ATOM 542 CB PHE A 35 -5.347 -16.067 -5.954 1.00 0.00 C ATOM 543 CG PHE A 35 -4.953 -16.262 -4.505 1.00 0.00 C ATOM 544 CD1 PHE A 35 -3.697 -15.829 -4.065 1.00 0.00 C ATOM 545 CD2 PHE A 35 -5.835 -16.878 -3.609 1.00 0.00 C ATOM 546 CE1 PHE A 35 -3.323 -16.010 -2.728 1.00 0.00 C ATOM 547 CE2 PHE A 35 -5.460 -17.060 -2.272 1.00 0.00 C ATOM 548 CZ PHE A 35 -4.203 -16.627 -1.832 1.00 0.00 C ATOM 0 H PHE A 35 -3.139 -15.277 -6.859 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.304 -17.891 -6.388 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.256 -15.016 -6.227 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.391 -16.344 -6.097 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.016 -15.355 -4.757 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.804 -17.213 -3.949 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.355 -15.673 -2.388 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -6.140 -17.534 -1.580 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.913 -16.769 -0.801 1.00 0.00 H new ATOM 558 N ILE A 36 -4.332 -17.283 -9.222 1.00 0.00 N ATOM 559 CA ILE A 36 -4.849 -17.481 -10.576 1.00 0.00 C ATOM 560 C ILE A 36 -6.075 -18.382 -10.553 1.00 0.00 C ATOM 561 O ILE A 36 -7.206 -17.910 -10.454 1.00 0.00 O ATOM 562 CB ILE A 36 -3.774 -18.104 -11.477 1.00 0.00 C ATOM 563 CG1 ILE A 36 -2.661 -17.084 -11.717 1.00 0.00 C ATOM 564 CG2 ILE A 36 -4.393 -18.498 -12.822 1.00 0.00 C ATOM 565 CD1 ILE A 36 -1.366 -17.814 -12.079 1.00 0.00 C ATOM 0 H ILE A 36 -3.315 -17.300 -9.150 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.129 -16.506 -10.976 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.365 -18.990 -10.991 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.944 -16.404 -12.521 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.511 -16.477 -10.824 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.627 -18.940 -13.459 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.191 -19.223 -12.657 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.802 -17.612 -13.308 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.573 -17.086 -12.250 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -1.081 -18.476 -11.261 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -1.520 -18.401 -12.984 1.00 0.00 H new ATOM 577 N ALA A 37 -5.839 -19.679 -10.649 1.00 0.00 N ATOM 578 CA ALA A 37 -6.931 -20.647 -10.638 1.00 0.00 C ATOM 579 C ALA A 37 -7.366 -20.953 -9.205 1.00 0.00 C ATOM 580 O ALA A 37 -6.630 -20.691 -8.253 1.00 0.00 O ATOM 581 CB ALA A 37 -6.496 -21.943 -11.328 1.00 0.00 C ATOM 0 H ALA A 37 -4.909 -20.088 -10.735 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.774 -20.215 -11.178 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.319 -22.657 -11.313 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.219 -21.730 -12.360 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.640 -22.366 -10.802 1.00 0.00 H new ATOM 587 N PRO A 38 -8.543 -21.501 -9.040 1.00 0.00 N ATOM 588 CA PRO A 38 -9.091 -21.852 -7.695 1.00 0.00 C ATOM 589 C PRO A 38 -8.322 -22.998 -7.040 1.00 0.00 C ATOM 590 O PRO A 38 -7.417 -23.574 -7.644 1.00 0.00 O ATOM 591 CB PRO A 38 -10.539 -22.259 -7.984 1.00 0.00 C ATOM 592 CG PRO A 38 -10.555 -22.675 -9.417 1.00 0.00 C ATOM 593 CD PRO A 38 -9.484 -21.846 -10.118 1.00 0.00 C ATOM 0 HA PRO A 38 -9.011 -21.022 -6.993 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.855 -23.075 -7.334 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.223 -21.429 -7.808 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.347 -23.741 -9.514 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.535 -22.500 -9.861 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -8.994 -22.413 -10.910 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.907 -20.954 -10.580 1.00 0.00 H new ATOM 601 N ARG A 39 -8.692 -23.321 -5.806 1.00 0.00 N ATOM 602 CA ARG A 39 -8.034 -24.400 -5.079 1.00 0.00 C ATOM 603 C ARG A 39 -8.793 -25.704 -5.264 1.00 0.00 C ATOM 604 O ARG A 39 -10.026 -25.721 -5.251 1.00 0.00 O ATOM 605 CB ARG A 39 -7.955 -24.060 -3.592 1.00 0.00 C ATOM 606 CG ARG A 39 -6.888 -22.986 -3.369 1.00 0.00 C ATOM 607 CD ARG A 39 -7.033 -22.406 -1.962 1.00 0.00 C ATOM 608 NE ARG A 39 -7.508 -23.433 -1.039 1.00 0.00 N ATOM 609 CZ ARG A 39 -7.873 -23.126 0.201 1.00 0.00 C ATOM 610 NH1 ARG A 39 -7.812 -21.889 0.612 1.00 0.00 N ATOM 611 NH2 ARG A 39 -8.295 -24.062 1.007 1.00 0.00 N ATOM 0 H ARG A 39 -9.439 -22.855 -5.291 1.00 0.00 H new ATOM 0 HA ARG A 39 -7.025 -24.518 -5.475 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -8.923 -23.705 -3.237 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -7.713 -24.953 -3.016 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.894 -23.414 -3.496 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -6.992 -22.195 -4.112 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.074 -22.016 -1.621 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.731 -21.569 -1.976 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.560 -24.403 -1.352 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.484 -21.158 -0.019 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.092 -21.654 1.564 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.344 -25.028 0.685 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -8.575 -23.827 1.959 1.00 0.00 H new ATOM 625 N GLU A 40 -8.049 -26.792 -5.442 1.00 0.00 N ATOM 626 CA GLU A 40 -8.661 -28.100 -5.636 1.00 0.00 C ATOM 627 C GLU A 40 -8.481 -28.967 -4.391 1.00 0.00 C ATOM 628 O GLU A 40 -7.637 -28.673 -3.542 1.00 0.00 O ATOM 629 CB GLU A 40 -8.034 -28.799 -6.848 1.00 0.00 C ATOM 630 CG GLU A 40 -7.067 -27.853 -7.559 1.00 0.00 C ATOM 631 CD GLU A 40 -7.825 -26.638 -8.082 1.00 0.00 C ATOM 632 OE1 GLU A 40 -9.009 -26.544 -7.806 1.00 0.00 O ATOM 633 OE2 GLU A 40 -7.212 -25.821 -8.750 1.00 0.00 O ATOM 0 H GLU A 40 -7.029 -26.793 -5.456 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.727 -27.958 -5.813 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.506 -29.697 -6.527 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -8.815 -29.118 -7.538 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.283 -27.536 -6.872 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.578 -28.371 -8.384 1.00 0.00 H new ATOM 640 N PRO A 41 -9.252 -30.021 -4.272 1.00 0.00 N ATOM 641 CA PRO A 41 -9.178 -30.948 -3.110 1.00 0.00 C ATOM 642 C PRO A 41 -7.736 -31.263 -2.715 1.00 0.00 C ATOM 643 O PRO A 41 -6.958 -31.777 -3.519 1.00 0.00 O ATOM 644 CB PRO A 41 -9.894 -32.206 -3.605 1.00 0.00 C ATOM 645 CG PRO A 41 -10.835 -31.747 -4.669 1.00 0.00 C ATOM 646 CD PRO A 41 -10.282 -30.445 -5.239 1.00 0.00 C ATOM 0 HA PRO A 41 -9.629 -30.519 -2.215 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -9.182 -32.931 -3.999 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -10.431 -32.695 -2.793 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -10.926 -32.500 -5.452 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -11.833 -31.593 -4.258 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -9.856 -30.596 -6.231 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -11.064 -29.693 -5.340 1.00 0.00 H new ATOM 654 N GLY A 42 -7.388 -30.952 -1.471 1.00 0.00 N ATOM 655 CA GLY A 42 -6.039 -31.205 -0.979 1.00 0.00 C ATOM 656 C GLY A 42 -4.995 -30.687 -1.961 1.00 0.00 C ATOM 657 O GLY A 42 -4.051 -31.394 -2.310 1.00 0.00 O ATOM 0 H GLY A 42 -8.017 -30.527 -0.789 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.904 -30.722 -0.011 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.899 -32.275 -0.824 1.00 0.00 H new ATOM 661 N ALA A 43 -5.175 -29.448 -2.404 1.00 0.00 N ATOM 662 CA ALA A 43 -4.243 -28.841 -3.349 1.00 0.00 C ATOM 663 C ALA A 43 -2.801 -29.092 -2.916 1.00 0.00 C ATOM 664 O ALA A 43 -2.465 -28.968 -1.738 1.00 0.00 O ATOM 665 CB ALA A 43 -4.491 -27.335 -3.440 1.00 0.00 C ATOM 0 H ALA A 43 -5.951 -28.847 -2.127 1.00 0.00 H new ATOM 0 HA ALA A 43 -4.404 -29.295 -4.327 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.790 -26.893 -4.148 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.511 -27.154 -3.779 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -4.349 -26.883 -2.458 1.00 0.00 H new ATOM 671 N VAL A 44 -1.953 -29.448 -3.876 1.00 0.00 N ATOM 672 CA VAL A 44 -0.550 -29.714 -3.581 1.00 0.00 C ATOM 673 C VAL A 44 0.313 -28.511 -3.946 1.00 0.00 C ATOM 674 O VAL A 44 0.442 -28.162 -5.119 1.00 0.00 O ATOM 675 CB VAL A 44 -0.073 -30.940 -4.362 1.00 0.00 C ATOM 676 CG1 VAL A 44 1.387 -31.241 -4.011 1.00 0.00 C ATOM 677 CG2 VAL A 44 -0.943 -32.145 -3.997 1.00 0.00 C ATOM 0 H VAL A 44 -2.210 -29.558 -4.857 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.455 -29.905 -2.512 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.153 -30.741 -5.431 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.723 -32.115 -4.569 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.008 -30.384 -4.271 1.00 0.00 H new ATOM 0 HG13 VAL A 44 1.471 -31.439 -2.942 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.605 -33.020 -4.553 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.863 -32.341 -2.928 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.982 -31.934 -4.250 1.00 0.00 H new ATOM 687 N SER A 45 0.900 -27.881 -2.935 1.00 0.00 N ATOM 688 CA SER A 45 1.749 -26.717 -3.162 1.00 0.00 C ATOM 689 C SER A 45 2.746 -26.991 -4.284 1.00 0.00 C ATOM 690 O SER A 45 3.064 -28.145 -4.575 1.00 0.00 O ATOM 691 CB SER A 45 2.504 -26.363 -1.881 1.00 0.00 C ATOM 692 OG SER A 45 3.902 -26.388 -2.138 1.00 0.00 O ATOM 0 H SER A 45 0.805 -28.154 -1.957 1.00 0.00 H new ATOM 0 HA SER A 45 1.114 -25.880 -3.452 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.205 -25.375 -1.530 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.255 -27.071 -1.091 1.00 0.00 H new ATOM 0 HG SER A 45 4.389 -26.160 -1.319 1.00 0.00 H new ATOM 698 N TYR A 46 3.234 -25.925 -4.909 1.00 0.00 N ATOM 699 CA TYR A 46 4.196 -26.064 -5.997 1.00 0.00 C ATOM 700 C TYR A 46 5.314 -27.024 -5.605 1.00 0.00 C ATOM 701 O TYR A 46 5.925 -26.800 -4.571 1.00 0.00 O ATOM 702 CB TYR A 46 4.790 -24.698 -6.345 1.00 0.00 C ATOM 703 CG TYR A 46 4.402 -24.324 -7.756 1.00 0.00 C ATOM 704 CD1 TYR A 46 3.054 -24.114 -8.076 1.00 0.00 C ATOM 705 CD2 TYR A 46 5.386 -24.186 -8.742 1.00 0.00 C ATOM 706 CE1 TYR A 46 2.693 -23.765 -9.383 1.00 0.00 C ATOM 707 CE2 TYR A 46 5.023 -23.838 -10.048 1.00 0.00 C ATOM 708 CZ TYR A 46 3.677 -23.629 -10.370 1.00 0.00 C ATOM 709 OH TYR A 46 3.319 -23.286 -11.658 1.00 0.00 O ATOM 710 OXT TYR A 46 5.545 -27.966 -6.343 1.00 0.00 O ATOM 0 H TYR A 46 2.982 -24.963 -4.684 1.00 0.00 H new ATOM 0 HA TYR A 46 3.677 -26.467 -6.867 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.429 -23.944 -5.645 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.876 -24.727 -6.251 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.295 -24.221 -7.316 1.00 0.00 H new ATOM 0 HD2 TYR A 46 6.425 -24.348 -8.495 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.655 -23.601 -9.630 1.00 0.00 H new ATOM 0 HE2 TYR A 46 5.782 -23.731 -10.808 1.00 0.00 H new ATOM 0 HH TYR A 46 4.122 -23.232 -12.217 1.00 0.00 H new TER 720 TYR A 46