USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=9 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= -0.176 (180deg=-0.176) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0402 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 81:sc= 0.123 USER MOD Single : A 11 THR OG1 : rot 75:sc= 0.0787 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 74:sc= 0.0291 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 78:sc= 0.692 USER MOD Single : A 28 ASN : amide:sc= -0.0794 K(o=-0.079,f=-2!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 2.688 30.383 12.189 1.00 0.00 N ATOM 2 CA ALA A 1 3.229 29.117 11.619 1.00 0.00 C ATOM 3 C ALA A 1 2.149 28.044 11.655 1.00 0.00 C ATOM 4 O ALA A 1 2.344 26.935 11.154 1.00 0.00 O ATOM 5 CB ALA A 1 4.439 28.668 12.442 1.00 0.00 C ATOM 0 H1 ALA A 1 3.424 31.117 12.165 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.870 30.695 11.628 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.391 30.222 13.173 1.00 0.00 H new ATOM 0 HA ALA A 1 3.537 29.279 10.586 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.837 27.742 12.028 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.208 29.440 12.410 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.135 28.502 13.475 1.00 0.00 H new ATOM 11 N SER A 2 1.007 28.379 12.247 1.00 0.00 N ATOM 12 CA SER A 2 -0.099 27.433 12.341 1.00 0.00 C ATOM 13 C SER A 2 -0.574 27.022 10.951 1.00 0.00 C ATOM 14 O SER A 2 -0.967 25.877 10.732 1.00 0.00 O ATOM 15 CB SER A 2 -1.259 28.062 13.114 1.00 0.00 C ATOM 16 OG SER A 2 -2.008 28.895 12.237 1.00 0.00 O ATOM 0 H SER A 2 0.824 29.291 12.666 1.00 0.00 H new ATOM 0 HA SER A 2 0.251 26.546 12.869 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.899 27.284 13.531 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.879 28.645 13.953 1.00 0.00 H new ATOM 0 HG SER A 2 -2.754 29.299 12.727 1.00 0.00 H new ATOM 22 N LYS A 3 -0.535 27.965 10.016 1.00 0.00 N ATOM 23 CA LYS A 3 -0.965 27.690 8.650 1.00 0.00 C ATOM 24 C LYS A 3 0.037 26.782 7.945 1.00 0.00 C ATOM 25 O LYS A 3 -0.341 25.928 7.144 1.00 0.00 O ATOM 26 CB LYS A 3 -1.104 29.000 7.872 1.00 0.00 C ATOM 27 CG LYS A 3 -2.431 29.670 8.231 1.00 0.00 C ATOM 28 CD LYS A 3 -2.311 31.182 8.038 1.00 0.00 C ATOM 29 CE LYS A 3 -3.637 31.852 8.401 1.00 0.00 C ATOM 30 NZ LYS A 3 -3.495 33.331 8.287 1.00 0.00 N ATOM 0 H LYS A 3 -0.213 28.919 10.177 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.931 27.186 8.688 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.273 29.665 8.108 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.061 28.805 6.800 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.230 29.276 7.604 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.696 29.445 9.264 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.510 31.576 8.663 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.049 31.407 7.004 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.428 31.500 7.739 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.927 31.581 9.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.397 33.786 8.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.752 33.659 8.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.237 33.581 7.311 1.00 0.00 H new ATOM 44 N GLU A 4 1.316 26.972 8.250 1.00 0.00 N ATOM 45 CA GLU A 4 2.364 26.155 7.648 1.00 0.00 C ATOM 46 C GLU A 4 2.253 24.708 8.119 1.00 0.00 C ATOM 47 O GLU A 4 2.312 23.777 7.314 1.00 0.00 O ATOM 48 CB GLU A 4 3.740 26.712 8.021 1.00 0.00 C ATOM 49 CG GLU A 4 4.036 27.952 7.175 1.00 0.00 C ATOM 50 CD GLU A 4 4.833 27.559 5.936 1.00 0.00 C ATOM 51 OE1 GLU A 4 6.051 27.555 6.017 1.00 0.00 O ATOM 52 OE2 GLU A 4 4.215 27.269 4.926 1.00 0.00 O ATOM 0 H GLU A 4 1.651 27.679 8.905 1.00 0.00 H new ATOM 0 HA GLU A 4 2.243 26.182 6.565 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.766 26.967 9.080 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.507 25.955 7.857 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.103 28.433 6.880 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.597 28.678 7.763 1.00 0.00 H new ATOM 59 N LEU A 5 2.094 24.527 9.424 1.00 0.00 N ATOM 60 CA LEU A 5 1.970 23.188 9.990 1.00 0.00 C ATOM 61 C LEU A 5 0.756 22.472 9.409 1.00 0.00 C ATOM 62 O LEU A 5 0.778 21.257 9.208 1.00 0.00 O ATOM 63 CB LEU A 5 1.833 23.276 11.512 1.00 0.00 C ATOM 64 CG LEU A 5 3.209 23.510 12.136 1.00 0.00 C ATOM 65 CD1 LEU A 5 3.069 24.424 13.356 1.00 0.00 C ATOM 66 CD2 LEU A 5 3.807 22.171 12.571 1.00 0.00 C ATOM 0 H LEU A 5 2.048 25.284 10.107 1.00 0.00 H new ATOM 0 HA LEU A 5 2.867 22.622 9.738 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.157 24.088 11.780 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.397 22.356 11.902 1.00 0.00 H new ATOM 0 HG LEU A 5 3.864 23.980 11.402 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.050 24.590 13.800 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.643 25.379 13.048 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.414 23.954 14.089 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.788 22.338 13.016 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.151 21.701 13.304 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.908 21.519 11.704 1.00 0.00 H new ATOM 78 N GLU A 6 -0.301 23.230 9.140 1.00 0.00 N ATOM 79 CA GLU A 6 -1.519 22.656 8.580 1.00 0.00 C ATOM 80 C GLU A 6 -1.264 22.127 7.172 1.00 0.00 C ATOM 81 O GLU A 6 -1.559 20.970 6.871 1.00 0.00 O ATOM 82 CB GLU A 6 -2.624 23.713 8.538 1.00 0.00 C ATOM 83 CG GLU A 6 -3.478 23.608 9.803 1.00 0.00 C ATOM 84 CD GLU A 6 -4.457 24.777 9.870 1.00 0.00 C ATOM 85 OE1 GLU A 6 -4.470 25.566 8.939 1.00 0.00 O ATOM 86 OE2 GLU A 6 -5.176 24.866 10.851 1.00 0.00 O ATOM 0 H GLU A 6 -0.340 24.237 9.299 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.833 21.828 9.216 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.187 24.709 8.463 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.245 23.570 7.654 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.024 22.665 9.806 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.838 23.608 10.685 1.00 0.00 H new ATOM 93 N LEU A 7 -0.717 22.981 6.315 1.00 0.00 N ATOM 94 CA LEU A 7 -0.420 22.587 4.942 1.00 0.00 C ATOM 95 C LEU A 7 0.537 21.400 4.921 1.00 0.00 C ATOM 96 O LEU A 7 0.361 20.463 4.142 1.00 0.00 O ATOM 97 CB LEU A 7 0.203 23.761 4.184 1.00 0.00 C ATOM 98 CG LEU A 7 -0.896 24.741 3.770 1.00 0.00 C ATOM 99 CD1 LEU A 7 -0.356 26.172 3.835 1.00 0.00 C ATOM 100 CD2 LEU A 7 -1.342 24.432 2.340 1.00 0.00 C ATOM 0 H LEU A 7 -0.471 23.944 6.544 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.352 22.297 4.458 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.937 24.265 4.813 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.733 23.399 3.303 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.745 24.641 4.447 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.139 26.870 3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.036 26.394 4.853 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.493 26.272 3.158 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.125 25.130 2.044 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.493 24.532 1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.726 23.413 2.291 1.00 0.00 H new ATOM 112 N ILE A 8 1.550 21.447 5.781 1.00 0.00 N ATOM 113 CA ILE A 8 2.530 20.370 5.848 1.00 0.00 C ATOM 114 C ILE A 8 1.840 19.028 6.064 1.00 0.00 C ATOM 115 O ILE A 8 2.071 18.073 5.321 1.00 0.00 O ATOM 116 CB ILE A 8 3.513 20.631 6.992 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.468 21.759 6.596 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.316 19.359 7.276 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.660 21.174 5.834 1.00 0.00 C ATOM 0 H ILE A 8 1.713 22.212 6.435 1.00 0.00 H new ATOM 0 HA ILE A 8 3.071 20.337 4.903 1.00 0.00 H new ATOM 0 HB ILE A 8 2.961 20.919 7.887 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.948 22.489 5.975 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.814 22.286 7.485 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.016 19.545 8.091 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.636 18.555 7.558 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.868 19.070 6.382 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.341 21.977 5.552 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.184 20.461 6.470 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.305 20.667 4.937 1.00 0.00 H new ATOM 131 N THR A 9 0.991 18.962 7.085 1.00 0.00 N ATOM 132 CA THR A 9 0.275 17.730 7.393 1.00 0.00 C ATOM 133 C THR A 9 -0.675 17.366 6.257 1.00 0.00 C ATOM 134 O THR A 9 -0.786 16.200 5.876 1.00 0.00 O ATOM 135 CB THR A 9 -0.517 17.896 8.691 1.00 0.00 C ATOM 136 OG1 THR A 9 0.379 18.167 9.760 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.293 16.610 8.985 1.00 0.00 C ATOM 0 H THR A 9 0.783 19.742 7.709 1.00 0.00 H new ATOM 0 HA THR A 9 1.004 16.928 7.514 1.00 0.00 H new ATOM 0 HB THR A 9 -1.218 18.724 8.586 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.625 19.116 9.748 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.857 16.729 9.910 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.981 16.404 8.165 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.595 15.780 9.090 1.00 0.00 H new ATOM 145 N LEU A 10 -1.360 18.370 5.720 1.00 0.00 N ATOM 146 CA LEU A 10 -2.296 18.144 4.624 1.00 0.00 C ATOM 147 C LEU A 10 -1.608 17.416 3.474 1.00 0.00 C ATOM 148 O LEU A 10 -2.152 16.463 2.917 1.00 0.00 O ATOM 149 CB LEU A 10 -2.850 19.482 4.127 1.00 0.00 C ATOM 150 CG LEU A 10 -4.315 19.307 3.720 1.00 0.00 C ATOM 151 CD1 LEU A 10 -4.858 20.633 3.185 1.00 0.00 C ATOM 152 CD2 LEU A 10 -4.417 18.238 2.630 1.00 0.00 C ATOM 0 H LEU A 10 -1.286 19.341 6.023 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.115 17.526 4.991 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.766 20.236 4.910 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.265 19.837 3.278 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.899 18.999 4.588 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.901 20.508 2.895 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.785 21.395 3.961 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.275 20.941 2.317 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.460 18.113 2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.833 18.546 1.763 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.030 17.293 3.010 1.00 0.00 H new ATOM 164 N THR A 11 -0.411 17.874 3.123 1.00 0.00 N ATOM 165 CA THR A 11 0.343 17.257 2.038 1.00 0.00 C ATOM 166 C THR A 11 0.707 15.818 2.390 1.00 0.00 C ATOM 167 O THR A 11 0.532 14.907 1.580 1.00 0.00 O ATOM 168 CB THR A 11 1.619 18.057 1.767 1.00 0.00 C ATOM 169 OG1 THR A 11 1.273 19.353 1.301 1.00 0.00 O ATOM 170 CG2 THR A 11 2.459 17.340 0.709 1.00 0.00 C ATOM 0 H THR A 11 0.055 18.664 3.570 1.00 0.00 H new ATOM 0 HA THR A 11 -0.280 17.254 1.143 1.00 0.00 H new ATOM 0 HB THR A 11 2.196 18.143 2.688 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.947 19.894 2.050 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.367 17.911 0.517 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.725 16.346 1.068 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.885 17.252 -0.213 1.00 0.00 H new ATOM 178 N VAL A 12 1.215 15.620 3.603 1.00 0.00 N ATOM 179 CA VAL A 12 1.604 14.288 4.049 1.00 0.00 C ATOM 180 C VAL A 12 0.397 13.355 4.065 1.00 0.00 C ATOM 181 O VAL A 12 0.538 12.141 3.916 1.00 0.00 O ATOM 182 CB VAL A 12 2.212 14.365 5.451 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.606 12.962 5.914 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.454 15.258 5.420 1.00 0.00 C ATOM 0 H VAL A 12 1.366 16.359 4.289 1.00 0.00 H new ATOM 0 HA VAL A 12 2.344 13.893 3.353 1.00 0.00 H new ATOM 0 HB VAL A 12 1.480 14.784 6.141 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.039 13.017 6.913 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.722 12.325 5.936 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.338 12.543 5.223 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.887 15.313 6.419 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.186 14.839 4.729 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.175 16.259 5.090 1.00 0.00 H new ATOM 194 N GLY A 13 -0.787 13.932 4.249 1.00 0.00 N ATOM 195 CA GLY A 13 -2.010 13.138 4.288 1.00 0.00 C ATOM 196 C GLY A 13 -2.380 12.636 2.898 1.00 0.00 C ATOM 197 O GLY A 13 -2.666 11.453 2.711 1.00 0.00 O ATOM 0 H GLY A 13 -0.925 14.935 4.372 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.876 12.291 4.961 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.825 13.739 4.690 1.00 0.00 H new ATOM 201 N PHE A 14 -2.372 13.540 1.925 1.00 0.00 N ATOM 202 CA PHE A 14 -2.703 13.176 0.552 1.00 0.00 C ATOM 203 C PHE A 14 -1.574 12.363 -0.074 1.00 0.00 C ATOM 204 O PHE A 14 -1.815 11.486 -0.902 1.00 0.00 O ATOM 205 CB PHE A 14 -2.949 14.437 -0.280 1.00 0.00 C ATOM 206 CG PHE A 14 -3.282 14.047 -1.698 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.491 13.400 -1.981 1.00 0.00 C ATOM 208 CD2 PHE A 14 -2.385 14.333 -2.734 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.803 13.038 -3.296 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.695 13.972 -4.050 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.905 13.324 -4.331 1.00 0.00 C ATOM 0 H PHE A 14 -2.141 14.524 2.060 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.608 12.569 0.566 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.766 15.016 0.151 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.064 15.074 -0.265 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.184 13.180 -1.183 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.453 14.833 -2.517 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.736 12.538 -3.512 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.002 14.193 -4.848 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.145 13.045 -5.346 1.00 0.00 H new ATOM 221 N GLY A 15 -0.343 12.661 0.329 1.00 0.00 N ATOM 222 CA GLY A 15 0.815 11.949 -0.198 1.00 0.00 C ATOM 223 C GLY A 15 0.881 10.531 0.357 1.00 0.00 C ATOM 224 O GLY A 15 1.280 9.598 -0.341 1.00 0.00 O ATOM 0 H GLY A 15 -0.123 13.385 1.013 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.762 11.916 -1.286 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.727 12.488 0.060 1.00 0.00 H new ATOM 228 N ILE A 16 0.485 10.374 1.616 1.00 0.00 N ATOM 229 CA ILE A 16 0.490 9.060 2.250 1.00 0.00 C ATOM 230 C ILE A 16 -0.605 8.178 1.661 1.00 0.00 C ATOM 231 O ILE A 16 -0.412 6.977 1.471 1.00 0.00 O ATOM 232 CB ILE A 16 0.274 9.207 3.757 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.557 9.735 4.405 1.00 0.00 C ATOM 234 CG2 ILE A 16 -0.077 7.846 4.359 1.00 0.00 C ATOM 235 CD1 ILE A 16 2.479 8.561 4.741 1.00 0.00 C ATOM 0 H ILE A 16 0.159 11.134 2.214 1.00 0.00 H new ATOM 0 HA ILE A 16 1.457 8.592 2.066 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.542 9.906 3.940 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.061 10.425 3.729 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.317 10.293 5.310 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.231 7.952 5.433 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.989 7.468 3.897 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.739 7.146 4.176 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.393 8.936 5.202 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.973 7.888 5.433 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.729 8.022 3.827 1.00 0.00 H new ATOM 247 N LEU A 17 -1.755 8.779 1.376 1.00 0.00 N ATOM 248 CA LEU A 17 -2.872 8.039 0.801 1.00 0.00 C ATOM 249 C LEU A 17 -2.478 7.434 -0.543 1.00 0.00 C ATOM 250 O LEU A 17 -2.712 6.252 -0.796 1.00 0.00 O ATOM 251 CB LEU A 17 -4.073 8.967 0.613 1.00 0.00 C ATOM 252 CG LEU A 17 -5.352 8.236 1.020 1.00 0.00 C ATOM 253 CD1 LEU A 17 -6.535 9.203 0.960 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.599 7.071 0.058 1.00 0.00 C ATOM 0 H LEU A 17 -1.938 9.770 1.533 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.140 7.234 1.485 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.948 9.867 1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.140 9.287 -0.427 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.245 7.856 2.036 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.447 8.681 1.250 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.360 10.035 1.642 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.643 9.584 -0.056 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.511 6.548 0.346 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.706 7.454 -0.957 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.757 6.381 0.099 1.00 0.00 H new ATOM 266 N ILE A 18 -1.879 8.253 -1.402 1.00 0.00 N ATOM 267 CA ILE A 18 -1.449 7.786 -2.715 1.00 0.00 C ATOM 268 C ILE A 18 -0.442 6.651 -2.575 1.00 0.00 C ATOM 269 O ILE A 18 -0.501 5.661 -3.306 1.00 0.00 O ATOM 270 CB ILE A 18 -0.817 8.938 -3.498 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.898 9.959 -3.861 1.00 0.00 C ATOM 272 CG2 ILE A 18 -0.180 8.397 -4.778 1.00 0.00 C ATOM 273 CD1 ILE A 18 -1.237 11.248 -4.354 1.00 0.00 C ATOM 0 H ILE A 18 -1.682 9.236 -1.215 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.322 7.418 -3.253 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.053 9.417 -2.886 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.551 9.554 -4.634 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -2.523 10.167 -2.993 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.270 9.218 -5.336 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.589 7.668 -4.522 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.944 7.918 -5.391 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.006 11.976 -4.613 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.602 11.655 -3.567 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.631 11.033 -5.234 1.00 0.00 H new ATOM 285 N PHE A 19 0.482 6.798 -1.631 1.00 0.00 N ATOM 286 CA PHE A 19 1.499 5.778 -1.405 1.00 0.00 C ATOM 287 C PHE A 19 0.854 4.460 -0.991 1.00 0.00 C ATOM 288 O PHE A 19 1.197 3.399 -1.513 1.00 0.00 O ATOM 289 CB PHE A 19 2.468 6.239 -0.315 1.00 0.00 C ATOM 290 CG PHE A 19 2.876 5.056 0.530 1.00 0.00 C ATOM 291 CD1 PHE A 19 3.744 4.089 0.009 1.00 0.00 C ATOM 292 CD2 PHE A 19 2.385 4.925 1.835 1.00 0.00 C ATOM 293 CE1 PHE A 19 4.122 2.992 0.793 1.00 0.00 C ATOM 294 CE2 PHE A 19 2.763 3.827 2.618 1.00 0.00 C ATOM 295 CZ PHE A 19 3.631 2.862 2.097 1.00 0.00 C ATOM 0 H PHE A 19 0.548 7.608 -1.014 1.00 0.00 H new ATOM 0 HA PHE A 19 2.046 5.625 -2.336 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.348 6.698 -0.766 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.996 6.999 0.308 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.122 4.189 -0.998 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.715 5.670 2.237 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.792 2.246 0.391 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.384 3.725 3.624 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.923 2.016 2.702 1.00 0.00 H new ATOM 305 N SER A 20 -0.083 4.534 -0.051 1.00 0.00 N ATOM 306 CA SER A 20 -0.774 3.341 0.420 1.00 0.00 C ATOM 307 C SER A 20 -1.564 2.696 -0.714 1.00 0.00 C ATOM 308 O SER A 20 -1.518 1.480 -0.903 1.00 0.00 O ATOM 309 CB SER A 20 -1.723 3.704 1.562 1.00 0.00 C ATOM 310 OG SER A 20 -1.313 3.033 2.745 1.00 0.00 O ATOM 0 H SER A 20 -0.379 5.402 0.396 1.00 0.00 H new ATOM 0 HA SER A 20 -0.029 2.631 0.778 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.721 4.782 1.723 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.744 3.422 1.305 1.00 0.00 H new ATOM 0 HG SER A 20 -1.919 3.265 3.479 1.00 0.00 H new ATOM 316 N LEU A 21 -2.287 3.517 -1.466 1.00 0.00 N ATOM 317 CA LEU A 21 -3.077 3.016 -2.586 1.00 0.00 C ATOM 318 C LEU A 21 -2.193 2.242 -3.560 1.00 0.00 C ATOM 319 O LEU A 21 -2.594 1.205 -4.087 1.00 0.00 O ATOM 320 CB LEU A 21 -3.746 4.182 -3.316 1.00 0.00 C ATOM 321 CG LEU A 21 -4.457 3.662 -4.567 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.470 2.588 -4.170 1.00 0.00 C ATOM 323 CD2 LEU A 21 -5.184 4.817 -5.258 1.00 0.00 C ATOM 0 H LEU A 21 -2.343 4.525 -1.323 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.843 2.345 -2.196 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.461 4.675 -2.657 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.000 4.928 -3.592 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.723 3.234 -5.249 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.976 2.218 -5.062 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.953 1.764 -3.678 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.204 3.015 -3.487 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.691 4.447 -6.149 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.918 5.246 -4.575 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.462 5.583 -5.543 1.00 0.00 H new ATOM 335 N ILE A 22 -0.990 2.755 -3.795 1.00 0.00 N ATOM 336 CA ILE A 22 -0.059 2.104 -4.709 1.00 0.00 C ATOM 337 C ILE A 22 0.335 0.727 -4.182 1.00 0.00 C ATOM 338 O ILE A 22 0.475 -0.225 -4.949 1.00 0.00 O ATOM 339 CB ILE A 22 1.194 2.965 -4.879 1.00 0.00 C ATOM 340 CG1 ILE A 22 0.849 4.206 -5.707 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.274 2.157 -5.600 1.00 0.00 C ATOM 342 CD1 ILE A 22 0.999 3.886 -7.194 1.00 0.00 C ATOM 0 H ILE A 22 -0.639 3.613 -3.369 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.551 1.984 -5.674 1.00 0.00 H new ATOM 0 HB ILE A 22 1.562 3.270 -3.899 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.171 4.526 -5.494 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.506 5.032 -5.434 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.167 2.770 -5.721 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.519 1.272 -5.013 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.907 1.852 -6.580 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.753 4.770 -7.783 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.027 3.587 -7.400 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.324 3.073 -7.461 1.00 0.00 H new ATOM 354 N VAL A 23 0.513 0.631 -2.868 1.00 0.00 N ATOM 355 CA VAL A 23 0.892 -0.634 -2.249 1.00 0.00 C ATOM 356 C VAL A 23 -0.249 -1.642 -2.346 1.00 0.00 C ATOM 357 O VAL A 23 -0.034 -2.806 -2.681 1.00 0.00 O ATOM 358 CB VAL A 23 1.254 -0.408 -0.781 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.546 -1.754 -0.115 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.494 0.483 -0.692 1.00 0.00 C ATOM 0 H VAL A 23 0.402 1.407 -2.216 1.00 0.00 H new ATOM 0 HA VAL A 23 1.757 -1.032 -2.779 1.00 0.00 H new ATOM 0 HB VAL A 23 0.421 0.077 -0.272 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.804 -1.594 0.932 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.663 -2.390 -0.178 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.379 -2.239 -0.624 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.752 0.644 0.355 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.327 -0.001 -1.201 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.288 1.442 -1.167 1.00 0.00 H new ATOM 370 N THR A 24 -1.461 -1.185 -2.050 1.00 0.00 N ATOM 371 CA THR A 24 -2.630 -2.055 -2.112 1.00 0.00 C ATOM 372 C THR A 24 -2.881 -2.514 -3.545 1.00 0.00 C ATOM 373 O THR A 24 -3.389 -3.611 -3.776 1.00 0.00 O ATOM 374 CB THR A 24 -3.861 -1.313 -1.587 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.632 -0.907 -0.246 1.00 0.00 O ATOM 376 CG2 THR A 24 -5.078 -2.238 -1.642 1.00 0.00 C ATOM 0 H THR A 24 -1.659 -0.225 -1.767 1.00 0.00 H new ATOM 0 HA THR A 24 -2.442 -2.931 -1.491 1.00 0.00 H new ATOM 0 HB THR A 24 -4.047 -0.435 -2.205 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.004 -0.155 -0.235 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.954 -1.709 -1.268 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.253 -2.548 -2.672 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.895 -3.118 -1.025 1.00 0.00 H new ATOM 384 N TYR A 25 -2.523 -1.665 -4.504 1.00 0.00 N ATOM 385 CA TYR A 25 -2.716 -1.995 -5.912 1.00 0.00 C ATOM 386 C TYR A 25 -1.748 -3.092 -6.341 1.00 0.00 C ATOM 387 O TYR A 25 -2.146 -4.071 -6.974 1.00 0.00 O ATOM 388 CB TYR A 25 -2.495 -0.750 -6.773 1.00 0.00 C ATOM 389 CG TYR A 25 -2.733 -1.093 -8.225 1.00 0.00 C ATOM 390 CD1 TYR A 25 -4.038 -1.304 -8.687 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.651 -1.199 -9.106 1.00 0.00 C ATOM 392 CE1 TYR A 25 -4.260 -1.623 -10.032 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.874 -1.516 -10.451 1.00 0.00 C ATOM 394 CZ TYR A 25 -3.177 -1.729 -10.915 1.00 0.00 C ATOM 395 OH TYR A 25 -3.396 -2.042 -12.240 1.00 0.00 O ATOM 0 H TYR A 25 -2.102 -0.752 -4.334 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.736 -2.354 -6.047 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.171 0.046 -6.461 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.480 -0.377 -6.638 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.872 -1.221 -8.006 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.645 -1.036 -8.749 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.266 -1.787 -10.389 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.039 -1.596 -11.132 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.539 -2.075 -12.714 1.00 0.00 H new ATOM 405 N CYS A 26 -0.476 -2.923 -5.996 1.00 0.00 N ATOM 406 CA CYS A 26 0.541 -3.904 -6.354 1.00 0.00 C ATOM 407 C CYS A 26 0.218 -5.260 -5.733 1.00 0.00 C ATOM 408 O CYS A 26 0.454 -6.304 -6.341 1.00 0.00 O ATOM 409 CB CYS A 26 1.914 -3.434 -5.872 1.00 0.00 C ATOM 410 SG CYS A 26 2.379 -1.924 -6.755 1.00 0.00 S ATOM 0 H CYS A 26 -0.126 -2.121 -5.472 1.00 0.00 H new ATOM 0 HA CYS A 26 0.554 -4.007 -7.439 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.890 -3.247 -4.798 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.658 -4.212 -6.044 1.00 0.00 H new ATOM 0 HG CYS A 26 1.738 -0.912 -6.251 1.00 0.00 H new ATOM 416 N ILE A 27 -0.322 -5.236 -4.518 1.00 0.00 N ATOM 417 CA ILE A 27 -0.673 -6.469 -3.824 1.00 0.00 C ATOM 418 C ILE A 27 -1.804 -7.189 -4.551 1.00 0.00 C ATOM 419 O ILE A 27 -1.736 -8.397 -4.782 1.00 0.00 O ATOM 420 CB ILE A 27 -1.101 -6.158 -2.390 1.00 0.00 C ATOM 421 CG1 ILE A 27 0.112 -5.686 -1.587 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.680 -7.418 -1.745 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.360 -4.938 -0.339 1.00 0.00 C ATOM 0 H ILE A 27 -0.525 -4.383 -3.997 1.00 0.00 H new ATOM 0 HA ILE A 27 0.203 -7.117 -3.808 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.858 -5.374 -2.399 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.727 -6.540 -1.301 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.736 -5.035 -2.200 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.985 -7.196 -0.722 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.545 -7.755 -2.317 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.923 -8.203 -1.736 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.505 -4.602 0.233 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.956 -4.075 -0.636 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.966 -5.603 0.277 1.00 0.00 H new ATOM 435 N ASN A 28 -2.842 -6.441 -4.908 1.00 0.00 N ATOM 436 CA ASN A 28 -3.983 -7.019 -5.610 1.00 0.00 C ATOM 437 C ASN A 28 -3.543 -7.626 -6.939 1.00 0.00 C ATOM 438 O ASN A 28 -3.967 -8.722 -7.302 1.00 0.00 O ATOM 439 CB ASN A 28 -5.040 -5.943 -5.863 1.00 0.00 C ATOM 440 CG ASN A 28 -5.776 -5.621 -4.567 1.00 0.00 C ATOM 441 OD1 ASN A 28 -5.836 -6.453 -3.662 1.00 0.00 O ATOM 442 ND2 ASN A 28 -6.344 -4.454 -4.424 1.00 0.00 N ATOM 0 H ASN A 28 -2.918 -5.440 -4.725 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.408 -7.806 -4.987 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.568 -5.043 -6.256 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.748 -6.287 -6.617 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -6.839 -4.230 -3.561 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.293 -3.766 -5.176 1.00 0.00 H new ATOM 449 N ALA A 29 -2.689 -6.905 -7.658 1.00 0.00 N ATOM 450 CA ALA A 29 -2.197 -7.382 -8.946 1.00 0.00 C ATOM 451 C ALA A 29 -1.485 -8.721 -8.785 1.00 0.00 C ATOM 452 O ALA A 29 -1.650 -9.626 -9.603 1.00 0.00 O ATOM 453 CB ALA A 29 -1.235 -6.359 -9.549 1.00 0.00 C ATOM 0 H ALA A 29 -2.325 -5.995 -7.374 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.049 -7.515 -9.613 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.872 -6.723 -10.510 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.754 -5.411 -9.692 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.391 -6.212 -8.875 1.00 0.00 H new ATOM 459 N LYS A 30 -0.692 -8.839 -7.725 1.00 0.00 N ATOM 460 CA LYS A 30 0.042 -10.072 -7.466 1.00 0.00 C ATOM 461 C LYS A 30 -0.913 -11.192 -7.070 1.00 0.00 C ATOM 462 O LYS A 30 -0.642 -12.369 -7.310 1.00 0.00 O ATOM 463 CB LYS A 30 1.062 -9.848 -6.348 1.00 0.00 C ATOM 464 CG LYS A 30 2.267 -9.084 -6.902 1.00 0.00 C ATOM 465 CD LYS A 30 3.306 -10.079 -7.424 1.00 0.00 C ATOM 466 CE LYS A 30 4.272 -10.449 -6.297 1.00 0.00 C ATOM 467 NZ LYS A 30 4.991 -11.706 -6.652 1.00 0.00 N ATOM 0 H LYS A 30 -0.542 -8.102 -7.036 1.00 0.00 H new ATOM 0 HA LYS A 30 0.562 -10.361 -8.379 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.606 -9.287 -5.532 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.383 -10.805 -5.937 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.951 -8.417 -7.704 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.705 -8.460 -6.123 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.811 -10.974 -7.801 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.855 -9.643 -8.259 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.986 -9.642 -6.136 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.725 -10.581 -5.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.648 -11.958 -5.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.303 -12.474 -6.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.525 -11.564 -7.533 1.00 0.00 H new ATOM 481 N ALA A 31 -2.033 -10.819 -6.458 1.00 0.00 N ATOM 482 CA ALA A 31 -3.022 -11.801 -6.029 1.00 0.00 C ATOM 483 C ALA A 31 -3.913 -12.210 -7.198 1.00 0.00 C ATOM 484 O ALA A 31 -4.528 -13.275 -7.180 1.00 0.00 O ATOM 485 CB ALA A 31 -3.883 -11.221 -4.907 1.00 0.00 C ATOM 0 H ALA A 31 -2.277 -9.851 -6.249 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.495 -12.682 -5.663 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.619 -11.961 -4.593 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.249 -10.958 -4.060 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.396 -10.329 -5.266 1.00 0.00 H new ATOM 491 N ASP A 32 -3.977 -11.354 -8.212 1.00 0.00 N ATOM 492 CA ASP A 32 -4.800 -11.634 -9.385 1.00 0.00 C ATOM 493 C ASP A 32 -4.080 -12.590 -10.328 1.00 0.00 C ATOM 494 O ASP A 32 -4.702 -13.456 -10.945 1.00 0.00 O ATOM 495 CB ASP A 32 -5.120 -10.332 -10.122 1.00 0.00 C ATOM 496 CG ASP A 32 -6.120 -9.509 -9.317 1.00 0.00 C ATOM 497 OD1 ASP A 32 -6.912 -10.106 -8.605 1.00 0.00 O ATOM 498 OD2 ASP A 32 -6.081 -8.295 -9.424 1.00 0.00 O ATOM 0 H ASP A 32 -3.474 -10.467 -8.247 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.727 -12.100 -9.052 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.206 -9.759 -10.277 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.529 -10.554 -11.108 1.00 0.00 H new ATOM 503 N VAL A 33 -2.765 -12.430 -10.436 1.00 0.00 N ATOM 504 CA VAL A 33 -1.969 -13.284 -11.311 1.00 0.00 C ATOM 505 C VAL A 33 -2.224 -14.755 -11.000 1.00 0.00 C ATOM 506 O VAL A 33 -2.040 -15.622 -11.854 1.00 0.00 O ATOM 507 CB VAL A 33 -0.482 -12.972 -11.135 1.00 0.00 C ATOM 508 CG1 VAL A 33 0.344 -13.908 -12.018 1.00 0.00 C ATOM 509 CG2 VAL A 33 -0.216 -11.521 -11.540 1.00 0.00 C ATOM 0 H VAL A 33 -2.231 -11.722 -9.932 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.260 -13.087 -12.343 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.201 -13.116 -10.092 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.404 -13.686 -11.893 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.154 -14.942 -11.730 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.064 -13.765 -13.062 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.843 -11.297 -11.415 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.497 -11.377 -12.583 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.805 -10.854 -10.910 1.00 0.00 H new ATOM 519 N LEU A 34 -2.649 -15.030 -9.771 1.00 0.00 N ATOM 520 CA LEU A 34 -2.923 -16.401 -9.357 1.00 0.00 C ATOM 521 C LEU A 34 -4.410 -16.716 -9.498 1.00 0.00 C ATOM 522 O LEU A 34 -4.790 -17.666 -10.183 1.00 0.00 O ATOM 523 CB LEU A 34 -2.493 -16.604 -7.903 1.00 0.00 C ATOM 524 CG LEU A 34 -0.969 -16.714 -7.833 1.00 0.00 C ATOM 525 CD1 LEU A 34 -0.339 -15.413 -8.332 1.00 0.00 C ATOM 526 CD2 LEU A 34 -0.544 -16.963 -6.384 1.00 0.00 C ATOM 0 H LEU A 34 -2.810 -14.327 -9.049 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.357 -17.075 -10.000 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.837 -15.770 -7.291 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.952 -17.506 -7.499 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.635 -17.542 -8.459 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.747 -15.492 -8.282 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.643 -15.234 -9.363 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.672 -14.584 -7.707 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.542 -17.042 -6.332 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.878 -16.135 -5.759 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.993 -17.890 -6.027 1.00 0.00 H new ATOM 538 N PHE A 35 -5.244 -15.914 -8.846 1.00 0.00 N ATOM 539 CA PHE A 35 -6.686 -16.117 -8.906 1.00 0.00 C ATOM 540 C PHE A 35 -7.257 -15.536 -10.195 1.00 0.00 C ATOM 541 O PHE A 35 -8.472 -15.420 -10.352 1.00 0.00 O ATOM 542 CB PHE A 35 -7.358 -15.453 -7.703 1.00 0.00 C ATOM 543 CG PHE A 35 -7.125 -16.293 -6.469 1.00 0.00 C ATOM 544 CD1 PHE A 35 -7.825 -17.491 -6.295 1.00 0.00 C ATOM 545 CD2 PHE A 35 -6.207 -15.870 -5.499 1.00 0.00 C ATOM 546 CE1 PHE A 35 -7.608 -18.269 -5.151 1.00 0.00 C ATOM 547 CE2 PHE A 35 -5.991 -16.649 -4.356 1.00 0.00 C ATOM 548 CZ PHE A 35 -6.691 -17.848 -4.181 1.00 0.00 C ATOM 0 H PHE A 35 -4.949 -15.123 -8.274 1.00 0.00 H new ATOM 0 HA PHE A 35 -6.883 -17.189 -8.886 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -6.955 -14.451 -7.555 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -8.427 -15.343 -7.885 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -8.533 -17.816 -7.043 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -5.667 -14.944 -5.633 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.149 -19.194 -5.017 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.283 -16.324 -3.608 1.00 0.00 H new ATOM 0 HZ PHE A 35 -6.524 -18.448 -3.299 1.00 0.00 H new ATOM 558 N ILE A 36 -6.370 -15.168 -11.115 1.00 0.00 N ATOM 559 CA ILE A 36 -6.798 -14.595 -12.386 1.00 0.00 C ATOM 560 C ILE A 36 -7.662 -13.360 -12.154 1.00 0.00 C ATOM 561 O ILE A 36 -7.230 -12.233 -12.396 1.00 0.00 O ATOM 562 CB ILE A 36 -7.588 -15.631 -13.186 1.00 0.00 C ATOM 563 CG1 ILE A 36 -6.702 -16.849 -13.456 1.00 0.00 C ATOM 564 CG2 ILE A 36 -8.031 -15.020 -14.518 1.00 0.00 C ATOM 565 CD1 ILE A 36 -7.558 -18.117 -13.434 1.00 0.00 C ATOM 0 H ILE A 36 -5.360 -15.255 -11.006 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.911 -14.302 -12.948 1.00 0.00 H new ATOM 0 HB ILE A 36 -8.466 -15.937 -12.616 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -6.209 -16.747 -14.423 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.916 -16.915 -12.703 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -8.594 -15.759 -15.088 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.661 -14.151 -14.328 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -7.154 -14.714 -15.088 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -6.927 -18.985 -13.626 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.030 -18.221 -12.457 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.327 -18.050 -14.203 1.00 0.00 H new ATOM 577 N ALA A 37 -8.886 -13.580 -11.684 1.00 0.00 N ATOM 578 CA ALA A 37 -9.802 -12.477 -11.422 1.00 0.00 C ATOM 579 C ALA A 37 -9.813 -12.128 -9.937 1.00 0.00 C ATOM 580 O ALA A 37 -9.413 -12.933 -9.097 1.00 0.00 O ATOM 581 CB ALA A 37 -11.216 -12.857 -11.868 1.00 0.00 C ATOM 0 H ALA A 37 -9.264 -14.505 -11.478 1.00 0.00 H new ATOM 0 HA ALA A 37 -9.463 -11.607 -11.985 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -11.895 -12.028 -11.669 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -11.214 -13.077 -12.936 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -11.547 -13.737 -11.317 1.00 0.00 H new ATOM 587 N PRO A 38 -10.259 -10.947 -9.609 1.00 0.00 N ATOM 588 CA PRO A 38 -10.330 -10.473 -8.197 1.00 0.00 C ATOM 589 C PRO A 38 -11.369 -11.243 -7.384 1.00 0.00 C ATOM 590 O PRO A 38 -11.863 -12.284 -7.819 1.00 0.00 O ATOM 591 CB PRO A 38 -10.721 -9.001 -8.327 1.00 0.00 C ATOM 592 CG PRO A 38 -11.411 -8.887 -9.648 1.00 0.00 C ATOM 593 CD PRO A 38 -10.746 -9.931 -10.555 1.00 0.00 C ATOM 0 HA PRO A 38 -9.389 -10.622 -7.668 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.379 -8.696 -7.513 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.843 -8.356 -8.286 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.480 -9.078 -9.549 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.303 -7.884 -10.061 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.454 -10.353 -11.268 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.930 -9.498 -11.134 1.00 0.00 H new ATOM 601 N ARG A 39 -11.694 -10.724 -6.205 1.00 0.00 N ATOM 602 CA ARG A 39 -12.674 -11.370 -5.341 1.00 0.00 C ATOM 603 C ARG A 39 -13.896 -10.478 -5.155 1.00 0.00 C ATOM 604 O ARG A 39 -13.787 -9.352 -4.672 1.00 0.00 O ATOM 605 CB ARG A 39 -12.049 -11.672 -3.978 1.00 0.00 C ATOM 606 CG ARG A 39 -11.783 -10.362 -3.236 1.00 0.00 C ATOM 607 CD ARG A 39 -10.681 -10.577 -2.197 1.00 0.00 C ATOM 608 NE ARG A 39 -10.546 -9.397 -1.352 1.00 0.00 N ATOM 609 CZ ARG A 39 -9.971 -8.289 -1.806 1.00 0.00 C ATOM 610 NH1 ARG A 39 -9.514 -8.245 -3.028 1.00 0.00 N ATOM 611 NH2 ARG A 39 -9.862 -7.245 -1.031 1.00 0.00 N ATOM 0 H ARG A 39 -11.296 -9.864 -5.828 1.00 0.00 H new ATOM 0 HA ARG A 39 -12.987 -12.302 -5.812 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -12.716 -12.305 -3.393 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -11.118 -12.224 -4.107 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.486 -9.586 -3.942 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -12.695 -10.017 -2.748 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.915 -11.447 -1.584 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.735 -10.785 -2.698 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.899 -9.423 -0.395 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.599 -9.061 -3.634 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.072 -7.394 -3.377 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -10.218 -7.279 -0.076 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.420 -6.394 -1.380 1.00 0.00 H new ATOM 625 N GLU A 40 -15.061 -10.990 -5.542 1.00 0.00 N ATOM 626 CA GLU A 40 -16.299 -10.230 -5.414 1.00 0.00 C ATOM 627 C GLU A 40 -16.481 -9.745 -3.978 1.00 0.00 C ATOM 628 O GLU A 40 -15.963 -10.345 -3.038 1.00 0.00 O ATOM 629 CB GLU A 40 -17.490 -11.100 -5.816 1.00 0.00 C ATOM 630 CG GLU A 40 -17.770 -10.925 -7.310 1.00 0.00 C ATOM 631 CD GLU A 40 -18.968 -11.775 -7.719 1.00 0.00 C ATOM 632 OE1 GLU A 40 -20.001 -11.654 -7.081 1.00 0.00 O ATOM 633 OE2 GLU A 40 -18.836 -12.533 -8.665 1.00 0.00 O ATOM 0 H GLU A 40 -15.173 -11.921 -5.944 1.00 0.00 H new ATOM 0 HA GLU A 40 -16.244 -9.365 -6.075 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -17.280 -12.147 -5.595 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -18.370 -10.822 -5.235 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -17.966 -9.876 -7.531 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -16.893 -11.215 -7.889 1.00 0.00 H new ATOM 640 N PRO A 41 -17.210 -8.676 -3.803 1.00 0.00 N ATOM 641 CA PRO A 41 -17.479 -8.094 -2.456 1.00 0.00 C ATOM 642 C PRO A 41 -18.345 -9.011 -1.597 1.00 0.00 C ATOM 643 O PRO A 41 -19.560 -9.088 -1.784 1.00 0.00 O ATOM 644 CB PRO A 41 -18.208 -6.785 -2.767 1.00 0.00 C ATOM 645 CG PRO A 41 -18.808 -6.974 -4.121 1.00 0.00 C ATOM 646 CD PRO A 41 -17.855 -7.903 -4.875 1.00 0.00 C ATOM 0 HA PRO A 41 -16.564 -7.950 -1.881 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -18.977 -6.578 -2.023 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -17.519 -5.940 -2.758 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -19.804 -7.411 -4.049 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -18.914 -6.020 -4.638 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -18.391 -8.550 -5.570 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -17.126 -7.342 -5.460 1.00 0.00 H new ATOM 654 N GLY A 42 -17.713 -9.704 -0.656 1.00 0.00 N ATOM 655 CA GLY A 42 -18.436 -10.612 0.225 1.00 0.00 C ATOM 656 C GLY A 42 -18.505 -12.013 -0.373 1.00 0.00 C ATOM 657 O GLY A 42 -19.267 -12.860 0.094 1.00 0.00 O ATOM 0 H GLY A 42 -16.709 -9.655 -0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -17.943 -10.651 1.197 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -19.445 -10.235 0.394 1.00 0.00 H new ATOM 661 N ALA A 43 -17.705 -12.249 -1.406 1.00 0.00 N ATOM 662 CA ALA A 43 -17.684 -13.552 -2.060 1.00 0.00 C ATOM 663 C ALA A 43 -17.750 -14.672 -1.028 1.00 0.00 C ATOM 664 O ALA A 43 -16.826 -14.856 -0.236 1.00 0.00 O ATOM 665 CB ALA A 43 -16.407 -13.699 -2.891 1.00 0.00 C ATOM 0 H ALA A 43 -17.067 -11.561 -1.806 1.00 0.00 H new ATOM 0 HA ALA A 43 -18.554 -13.622 -2.713 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -16.399 -14.675 -3.376 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -16.374 -12.917 -3.649 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -15.537 -13.610 -2.240 1.00 0.00 H new ATOM 671 N VAL A 44 -18.851 -15.416 -1.041 1.00 0.00 N ATOM 672 CA VAL A 44 -19.029 -16.517 -0.099 1.00 0.00 C ATOM 673 C VAL A 44 -18.186 -17.718 -0.514 1.00 0.00 C ATOM 674 O VAL A 44 -18.242 -18.161 -1.661 1.00 0.00 O ATOM 675 CB VAL A 44 -20.502 -16.920 -0.040 1.00 0.00 C ATOM 676 CG1 VAL A 44 -20.687 -18.034 0.991 1.00 0.00 C ATOM 677 CG2 VAL A 44 -21.347 -15.709 0.364 1.00 0.00 C ATOM 0 H VAL A 44 -19.628 -15.279 -1.687 1.00 0.00 H new ATOM 0 HA VAL A 44 -18.705 -16.184 0.887 1.00 0.00 H new ATOM 0 HB VAL A 44 -20.819 -17.276 -1.020 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -21.738 -18.321 1.032 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -20.086 -18.898 0.705 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -20.369 -17.679 1.971 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -22.398 -15.996 0.406 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -21.028 -15.354 1.344 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -21.217 -14.914 -0.370 1.00 0.00 H new ATOM 687 N SER A 45 -17.408 -18.242 0.427 1.00 0.00 N ATOM 688 CA SER A 45 -16.559 -19.394 0.148 1.00 0.00 C ATOM 689 C SER A 45 -17.405 -20.643 -0.074 1.00 0.00 C ATOM 690 O SER A 45 -18.074 -21.123 0.840 1.00 0.00 O ATOM 691 CB SER A 45 -15.597 -19.629 1.314 1.00 0.00 C ATOM 692 OG SER A 45 -14.396 -18.905 1.083 1.00 0.00 O ATOM 0 H SER A 45 -17.348 -17.890 1.383 1.00 0.00 H new ATOM 0 HA SER A 45 -15.989 -19.189 -0.758 1.00 0.00 H new ATOM 0 HB2 SER A 45 -16.055 -19.308 2.249 1.00 0.00 H new ATOM 0 HB3 SER A 45 -15.381 -20.693 1.414 1.00 0.00 H new ATOM 0 HG SER A 45 -13.777 -19.051 1.829 1.00 0.00 H new ATOM 698 N TYR A 46 -17.373 -21.165 -1.296 1.00 0.00 N ATOM 699 CA TYR A 46 -18.142 -22.359 -1.628 1.00 0.00 C ATOM 700 C TYR A 46 -17.428 -23.612 -1.133 1.00 0.00 C ATOM 701 O TYR A 46 -16.277 -23.498 -0.743 1.00 0.00 O ATOM 702 CB TYR A 46 -18.342 -22.447 -3.143 1.00 0.00 C ATOM 703 CG TYR A 46 -18.898 -23.805 -3.498 1.00 0.00 C ATOM 704 CD1 TYR A 46 -20.175 -24.174 -3.061 1.00 0.00 C ATOM 705 CD2 TYR A 46 -18.137 -24.694 -4.267 1.00 0.00 C ATOM 706 CE1 TYR A 46 -20.692 -25.434 -3.390 1.00 0.00 C ATOM 707 CE2 TYR A 46 -18.654 -25.953 -4.596 1.00 0.00 C ATOM 708 CZ TYR A 46 -19.931 -26.323 -4.159 1.00 0.00 C ATOM 709 OH TYR A 46 -20.440 -27.563 -4.484 1.00 0.00 O ATOM 710 OXT TYR A 46 -18.041 -24.666 -1.152 1.00 0.00 O ATOM 0 H TYR A 46 -16.827 -20.783 -2.068 1.00 0.00 H new ATOM 0 HA TYR A 46 -19.113 -22.291 -1.137 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -19.023 -21.664 -3.477 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -17.394 -22.285 -3.656 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -20.762 -23.487 -2.470 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -17.152 -24.409 -4.606 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -21.677 -25.719 -3.051 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -18.067 -26.639 -5.188 1.00 0.00 H new ATOM 0 HH TYR A 46 -19.785 -28.055 -5.022 1.00 0.00 H new TER 720 TYR A 46