USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=11 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+ -179:sc= 0 (180deg=-0.00329) USER MOD Single : A 2 SER OG : rot 94:sc= -0.345! USER MOD Single : A 3 LYS NZ :NH3+ -149:sc= -0.265 (180deg=-1.38!) USER MOD Single : A 9 THR OG1 : rot 60:sc= 1.24 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 78:sc= 0.708 USER MOD Single : A 28 ASN : amide:sc= -0.08 K(o=-0.08,f=-0.7) 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 3.727 29.727 13.269 1.00 0.00 N ATOM 2 CA ALA A 1 2.900 30.092 12.084 1.00 0.00 C ATOM 3 C ALA A 1 1.602 29.294 12.107 1.00 0.00 C ATOM 4 O ALA A 1 0.516 29.853 11.959 1.00 0.00 O ATOM 5 CB ALA A 1 3.683 29.782 10.807 1.00 0.00 C ATOM 0 H1 ALA A 1 4.606 30.283 13.264 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.195 29.929 14.139 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.959 28.714 13.232 1.00 0.00 H new ATOM 0 HA ALA A 1 2.665 31.156 12.111 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.081 30.048 9.938 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.608 30.359 10.798 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.919 28.718 10.774 1.00 0.00 H new ATOM 11 N SER A 2 1.722 27.983 12.293 1.00 0.00 N ATOM 12 CA SER A 2 0.551 27.115 12.328 1.00 0.00 C ATOM 13 C SER A 2 0.005 26.897 10.920 1.00 0.00 C ATOM 14 O SER A 2 -0.143 25.760 10.471 1.00 0.00 O ATOM 15 CB SER A 2 -0.534 27.738 13.207 1.00 0.00 C ATOM 16 OG SER A 2 0.064 28.661 14.107 1.00 0.00 O ATOM 0 H SER A 2 2.612 27.501 12.421 1.00 0.00 H new ATOM 0 HA SER A 2 0.847 26.152 12.744 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.274 28.244 12.587 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.060 26.961 13.761 1.00 0.00 H new ATOM 0 HG SER A 2 0.030 29.562 13.723 1.00 0.00 H new ATOM 22 N LYS A 3 -0.292 27.993 10.230 1.00 0.00 N ATOM 23 CA LYS A 3 -0.814 27.909 8.869 1.00 0.00 C ATOM 24 C LYS A 3 0.108 27.065 7.994 1.00 0.00 C ATOM 25 O LYS A 3 -0.354 26.256 7.190 1.00 0.00 O ATOM 26 CB LYS A 3 -0.946 29.312 8.274 1.00 0.00 C ATOM 27 CG LYS A 3 -0.437 30.344 9.281 1.00 0.00 C ATOM 28 CD LYS A 3 -0.479 31.738 8.648 1.00 0.00 C ATOM 29 CE LYS A 3 -0.603 32.794 9.748 1.00 0.00 C ATOM 30 NZ LYS A 3 -1.870 32.581 10.502 1.00 0.00 N ATOM 0 H LYS A 3 -0.182 28.943 10.586 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.796 27.436 8.903 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.376 29.381 7.348 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.987 29.516 8.023 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.051 30.323 10.181 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.581 30.101 9.584 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.424 31.911 8.063 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.322 31.812 7.961 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.250 32.732 10.424 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.591 33.793 9.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.226 33.495 10.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.578 32.147 9.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.691 31.952 11.310 1.00 0.00 H new ATOM 44 N GLU A 4 1.412 27.263 8.154 1.00 0.00 N ATOM 45 CA GLU A 4 2.389 26.517 7.372 1.00 0.00 C ATOM 46 C GLU A 4 2.358 25.037 7.744 1.00 0.00 C ATOM 47 O GLU A 4 2.366 24.168 6.874 1.00 0.00 O ATOM 48 CB GLU A 4 3.793 27.077 7.615 1.00 0.00 C ATOM 49 CG GLU A 4 3.838 28.543 7.185 1.00 0.00 C ATOM 50 CD GLU A 4 4.190 28.643 5.704 1.00 0.00 C ATOM 51 OE1 GLU A 4 5.187 28.058 5.312 1.00 0.00 O ATOM 52 OE2 GLU A 4 3.458 29.301 4.984 1.00 0.00 O ATOM 0 H GLU A 4 1.814 27.929 8.813 1.00 0.00 H new ATOM 0 HA GLU A 4 2.135 26.620 6.317 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.054 26.988 8.669 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.528 26.500 7.055 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.873 29.014 7.370 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.575 29.082 7.780 1.00 0.00 H new ATOM 59 N LEU A 5 2.321 24.761 9.044 1.00 0.00 N ATOM 60 CA LEU A 5 2.290 23.384 9.521 1.00 0.00 C ATOM 61 C LEU A 5 1.023 22.680 9.041 1.00 0.00 C ATOM 62 O LEU A 5 1.051 21.502 8.689 1.00 0.00 O ATOM 63 CB LEU A 5 2.342 23.359 11.049 1.00 0.00 C ATOM 64 CG LEU A 5 3.747 23.736 11.519 1.00 0.00 C ATOM 65 CD1 LEU A 5 3.650 24.767 12.645 1.00 0.00 C ATOM 66 CD2 LEU A 5 4.464 22.486 12.035 1.00 0.00 C ATOM 0 H LEU A 5 2.312 25.467 9.780 1.00 0.00 H new ATOM 0 HA LEU A 5 3.158 22.860 9.120 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.611 24.055 11.460 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.078 22.367 11.416 1.00 0.00 H new ATOM 0 HG LEU A 5 4.307 24.160 10.685 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.652 25.035 12.980 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.139 25.658 12.280 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.090 24.343 13.479 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.466 22.754 12.370 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.903 22.063 12.868 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.534 21.750 11.234 1.00 0.00 H new ATOM 78 N GLU A 6 -0.086 23.413 9.031 1.00 0.00 N ATOM 79 CA GLU A 6 -1.355 22.853 8.582 1.00 0.00 C ATOM 80 C GLU A 6 -1.253 22.386 7.133 1.00 0.00 C ATOM 81 O GLU A 6 -1.728 21.305 6.784 1.00 0.00 O ATOM 82 CB GLU A 6 -2.463 23.900 8.705 1.00 0.00 C ATOM 83 CG GLU A 6 -3.134 23.776 10.075 1.00 0.00 C ATOM 84 CD GLU A 6 -4.074 24.954 10.304 1.00 0.00 C ATOM 85 OE1 GLU A 6 -4.714 25.370 9.352 1.00 0.00 O ATOM 86 OE2 GLU A 6 -4.141 25.423 11.428 1.00 0.00 O ATOM 0 H GLU A 6 -0.132 24.388 9.326 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.594 21.996 9.212 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.048 24.900 8.581 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.199 23.760 7.914 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.690 22.840 10.133 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.377 23.747 10.859 1.00 0.00 H new ATOM 93 N LEU A 7 -0.631 23.208 6.295 1.00 0.00 N ATOM 94 CA LEU A 7 -0.462 22.864 4.888 1.00 0.00 C ATOM 95 C LEU A 7 0.374 21.597 4.741 1.00 0.00 C ATOM 96 O LEU A 7 -0.038 20.641 4.085 1.00 0.00 O ATOM 97 CB LEU A 7 0.217 24.016 4.146 1.00 0.00 C ATOM 98 CG LEU A 7 -0.843 25.000 3.649 1.00 0.00 C ATOM 99 CD1 LEU A 7 -0.243 26.405 3.579 1.00 0.00 C ATOM 100 CD2 LEU A 7 -1.313 24.578 2.255 1.00 0.00 C ATOM 0 H LEU A 7 -0.238 24.110 6.563 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.447 22.686 4.457 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.919 24.525 4.807 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.793 23.631 3.305 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.689 25.001 4.336 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.999 27.106 3.225 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.095 26.706 4.571 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.603 26.406 2.892 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.069 25.278 1.898 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.465 24.579 1.570 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.740 23.576 2.303 1.00 0.00 H new ATOM 112 N ILE A 8 1.553 21.599 5.357 1.00 0.00 N ATOM 113 CA ILE A 8 2.441 20.445 5.287 1.00 0.00 C ATOM 114 C ILE A 8 1.729 19.188 5.775 1.00 0.00 C ATOM 115 O ILE A 8 1.925 18.101 5.232 1.00 0.00 O ATOM 116 CB ILE A 8 3.686 20.692 6.141 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.553 21.766 5.479 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.488 19.394 6.262 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.509 22.360 6.514 1.00 0.00 C ATOM 0 H ILE A 8 1.912 22.380 5.906 1.00 0.00 H new ATOM 0 HA ILE A 8 2.735 20.301 4.247 1.00 0.00 H new ATOM 0 HB ILE A 8 3.385 21.027 7.134 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.118 21.334 4.653 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.922 22.550 5.059 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.375 19.570 6.870 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.871 18.628 6.732 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.789 19.059 5.270 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.126 23.125 6.042 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.935 22.807 7.326 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.148 21.573 6.913 1.00 0.00 H new ATOM 131 N THR A 9 0.899 19.345 6.800 1.00 0.00 N ATOM 132 CA THR A 9 0.164 18.215 7.357 1.00 0.00 C ATOM 133 C THR A 9 -0.779 17.624 6.313 1.00 0.00 C ATOM 134 O THR A 9 -0.812 16.410 6.110 1.00 0.00 O ATOM 135 CB THR A 9 -0.641 18.665 8.579 1.00 0.00 C ATOM 136 OG1 THR A 9 0.251 19.092 9.598 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.486 17.499 9.093 1.00 0.00 C ATOM 0 H THR A 9 0.719 20.237 7.260 1.00 0.00 H new ATOM 0 HA THR A 9 0.881 17.451 7.657 1.00 0.00 H new ATOM 0 HB THR A 9 -1.297 19.490 8.300 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.788 19.843 9.269 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.059 17.820 9.963 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.169 17.172 8.309 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.833 16.672 9.374 1.00 0.00 H new ATOM 145 N LEU A 10 -1.544 18.489 5.655 1.00 0.00 N ATOM 146 CA LEU A 10 -2.482 18.041 4.633 1.00 0.00 C ATOM 147 C LEU A 10 -1.745 17.311 3.514 1.00 0.00 C ATOM 148 O LEU A 10 -2.204 16.276 3.029 1.00 0.00 O ATOM 149 CB LEU A 10 -3.235 19.241 4.053 1.00 0.00 C ATOM 150 CG LEU A 10 -4.690 19.203 4.520 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.386 17.975 3.929 1.00 0.00 C ATOM 152 CD2 LEU A 10 -4.733 19.126 6.047 1.00 0.00 C ATOM 0 H LEU A 10 -1.533 19.497 5.810 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.193 17.355 5.093 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.763 20.170 4.374 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.191 19.220 2.964 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.201 20.106 4.186 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.423 17.949 4.263 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.356 18.028 2.841 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.875 17.072 4.262 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.770 19.099 6.381 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.221 18.223 6.380 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.239 20.001 6.469 1.00 0.00 H new ATOM 164 N THR A 11 -0.604 17.858 3.108 1.00 0.00 N ATOM 165 CA THR A 11 0.187 17.250 2.045 1.00 0.00 C ATOM 166 C THR A 11 0.695 15.877 2.473 1.00 0.00 C ATOM 167 O THR A 11 0.653 14.920 1.699 1.00 0.00 O ATOM 168 CB THR A 11 1.375 18.150 1.698 1.00 0.00 C ATOM 169 OG1 THR A 11 0.899 19.346 1.095 1.00 0.00 O ATOM 170 CG2 THR A 11 2.303 17.421 0.725 1.00 0.00 C ATOM 0 H THR A 11 -0.209 18.715 3.496 1.00 0.00 H new ATOM 0 HA THR A 11 -0.448 17.132 1.167 1.00 0.00 H new ATOM 0 HB THR A 11 1.925 18.394 2.607 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.658 19.925 0.873 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.149 18.063 0.479 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.667 16.503 1.187 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.756 17.176 -0.185 1.00 0.00 H new ATOM 178 N VAL A 12 1.176 15.788 3.708 1.00 0.00 N ATOM 179 CA VAL A 12 1.693 14.526 4.227 1.00 0.00 C ATOM 180 C VAL A 12 0.585 13.480 4.294 1.00 0.00 C ATOM 181 O VAL A 12 0.826 12.291 4.083 1.00 0.00 O ATOM 182 CB VAL A 12 2.281 14.738 5.624 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.580 13.381 6.263 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.577 15.544 5.512 1.00 0.00 C ATOM 0 H VAL A 12 1.219 16.568 4.364 1.00 0.00 H new ATOM 0 HA VAL A 12 2.473 14.170 3.554 1.00 0.00 H new ATOM 0 HB VAL A 12 1.565 15.281 6.242 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.999 13.532 7.258 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.658 12.804 6.341 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.296 12.838 5.646 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.998 15.696 6.506 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.292 15.000 4.895 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.366 16.511 5.055 1.00 0.00 H new ATOM 194 N GLY A 13 -0.631 13.931 4.588 1.00 0.00 N ATOM 195 CA GLY A 13 -1.768 13.022 4.684 1.00 0.00 C ATOM 196 C GLY A 13 -2.162 12.495 3.308 1.00 0.00 C ATOM 197 O GLY A 13 -2.397 11.300 3.135 1.00 0.00 O ATOM 0 H GLY A 13 -0.853 14.911 4.762 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.517 12.188 5.339 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.615 13.539 5.136 1.00 0.00 H new ATOM 201 N PHE A 14 -2.231 13.396 2.332 1.00 0.00 N ATOM 202 CA PHE A 14 -2.587 13.007 0.972 1.00 0.00 C ATOM 203 C PHE A 14 -1.479 12.163 0.348 1.00 0.00 C ATOM 204 O PHE A 14 -1.740 11.295 -0.484 1.00 0.00 O ATOM 205 CB PHE A 14 -2.824 14.253 0.118 1.00 0.00 C ATOM 206 CG PHE A 14 -3.168 13.839 -1.293 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.388 13.205 -1.558 1.00 0.00 C ATOM 208 CD2 PHE A 14 -2.268 14.092 -2.335 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.706 12.822 -2.865 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.587 13.709 -3.643 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.806 13.073 -3.909 1.00 0.00 C ATOM 0 H PHE A 14 -2.047 14.392 2.456 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.501 12.414 1.011 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.633 14.848 0.541 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.933 14.881 0.117 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.083 13.012 -0.754 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.328 14.582 -2.130 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.646 12.332 -3.070 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.893 13.904 -4.447 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.052 12.776 -4.918 1.00 0.00 H new ATOM 221 N GLY A 15 -0.241 12.426 0.757 1.00 0.00 N ATOM 222 CA GLY A 15 0.899 11.683 0.231 1.00 0.00 C ATOM 223 C GLY A 15 0.926 10.263 0.783 1.00 0.00 C ATOM 224 O GLY A 15 1.310 9.324 0.086 1.00 0.00 O ATOM 0 H GLY A 15 -0.003 13.141 1.444 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.847 11.653 -0.857 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.824 12.196 0.492 1.00 0.00 H new ATOM 228 N ILE A 16 0.515 10.114 2.037 1.00 0.00 N ATOM 229 CA ILE A 16 0.487 8.800 2.670 1.00 0.00 C ATOM 230 C ILE A 16 -0.611 7.934 2.061 1.00 0.00 C ATOM 231 O ILE A 16 -0.441 6.727 1.892 1.00 0.00 O ATOM 232 CB ILE A 16 0.247 8.949 4.173 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.506 9.510 4.837 1.00 0.00 C ATOM 234 CG2 ILE A 16 -0.081 7.582 4.776 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.132 10.173 6.164 1.00 0.00 C ATOM 0 H ILE A 16 0.199 10.880 2.632 1.00 0.00 H new ATOM 0 HA ILE A 16 1.450 8.317 2.502 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.587 9.630 4.342 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.227 8.710 5.008 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.985 10.235 4.179 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.252 7.688 5.847 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.978 7.182 4.303 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.753 6.901 4.608 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.029 10.573 6.637 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.427 10.984 5.980 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.673 9.436 6.822 1.00 0.00 H new ATOM 247 N LEU A 17 -1.736 8.561 1.732 1.00 0.00 N ATOM 248 CA LEU A 17 -2.856 7.838 1.140 1.00 0.00 C ATOM 249 C LEU A 17 -2.494 7.341 -0.257 1.00 0.00 C ATOM 250 O LEU A 17 -2.762 6.190 -0.604 1.00 0.00 O ATOM 251 CB LEU A 17 -4.081 8.750 1.058 1.00 0.00 C ATOM 252 CG LEU A 17 -5.059 8.394 2.179 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.618 6.989 1.944 1.00 0.00 C ATOM 254 CD2 LEU A 17 -4.327 8.431 3.522 1.00 0.00 C ATOM 0 H LEU A 17 -1.896 9.560 1.864 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.085 6.979 1.771 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.777 9.793 1.144 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.566 8.638 0.088 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.878 9.113 2.188 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.315 6.736 2.743 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.138 6.960 0.987 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.800 6.269 1.935 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.022 8.178 4.322 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.509 7.711 3.510 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.928 9.431 3.691 1.00 0.00 H new ATOM 266 N ILE A 18 -1.887 8.215 -1.051 1.00 0.00 N ATOM 267 CA ILE A 18 -1.491 7.852 -2.408 1.00 0.00 C ATOM 268 C ILE A 18 -0.498 6.695 -2.386 1.00 0.00 C ATOM 269 O ILE A 18 -0.556 5.798 -3.226 1.00 0.00 O ATOM 270 CB ILE A 18 -0.858 9.057 -3.106 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.937 10.101 -3.399 1.00 0.00 C ATOM 272 CG2 ILE A 18 -0.215 8.607 -4.419 1.00 0.00 C ATOM 273 CD1 ILE A 18 -2.592 9.794 -4.748 1.00 0.00 C ATOM 0 H ILE A 18 -1.659 9.172 -0.783 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.381 7.541 -2.955 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.096 9.492 -2.459 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.688 10.095 -2.609 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.498 11.099 -3.415 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.236 9.466 -4.916 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.554 7.863 -4.211 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.976 8.171 -5.066 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -3.361 10.538 -4.957 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.837 9.822 -5.534 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -3.045 8.803 -4.715 1.00 0.00 H new ATOM 285 N PHE A 19 0.412 6.721 -1.417 1.00 0.00 N ATOM 286 CA PHE A 19 1.412 5.668 -1.293 1.00 0.00 C ATOM 287 C PHE A 19 0.753 4.345 -0.915 1.00 0.00 C ATOM 288 O PHE A 19 1.070 3.298 -1.481 1.00 0.00 O ATOM 289 CB PHE A 19 2.444 6.049 -0.230 1.00 0.00 C ATOM 290 CG PHE A 19 3.743 5.330 -0.508 1.00 0.00 C ATOM 291 CD1 PHE A 19 3.952 4.041 -0.004 1.00 0.00 C ATOM 292 CD2 PHE A 19 4.738 5.954 -1.270 1.00 0.00 C ATOM 293 CE1 PHE A 19 5.157 3.375 -0.262 1.00 0.00 C ATOM 294 CE2 PHE A 19 5.943 5.289 -1.528 1.00 0.00 C ATOM 295 CZ PHE A 19 6.151 3.999 -1.025 1.00 0.00 C ATOM 0 H PHE A 19 0.477 7.455 -0.711 1.00 0.00 H new ATOM 0 HA PHE A 19 1.910 5.551 -2.256 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.605 7.127 -0.234 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.075 5.785 0.761 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.184 3.560 0.584 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.576 6.948 -1.659 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.319 2.381 0.127 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.711 5.771 -2.115 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.079 3.485 -1.226 1.00 0.00 H new ATOM 305 N SER A 20 -0.165 4.401 0.044 1.00 0.00 N ATOM 306 CA SER A 20 -0.862 3.200 0.490 1.00 0.00 C ATOM 307 C SER A 20 -1.704 2.617 -0.640 1.00 0.00 C ATOM 308 O SER A 20 -1.739 1.403 -0.838 1.00 0.00 O ATOM 309 CB SER A 20 -1.764 3.531 1.681 1.00 0.00 C ATOM 310 OG SER A 20 -1.947 2.365 2.471 1.00 0.00 O ATOM 0 H SER A 20 -0.442 5.257 0.524 1.00 0.00 H new ATOM 0 HA SER A 20 -0.118 2.463 0.791 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.317 4.324 2.281 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.727 3.901 1.330 1.00 0.00 H new ATOM 0 HG SER A 20 -2.523 2.575 3.236 1.00 0.00 H new ATOM 316 N LEU A 21 -2.380 3.492 -1.379 1.00 0.00 N ATOM 317 CA LEU A 21 -3.216 3.053 -2.489 1.00 0.00 C ATOM 318 C LEU A 21 -2.397 2.239 -3.488 1.00 0.00 C ATOM 319 O LEU A 21 -2.855 1.212 -3.990 1.00 0.00 O ATOM 320 CB LEU A 21 -3.826 4.264 -3.196 1.00 0.00 C ATOM 321 CG LEU A 21 -4.732 3.792 -4.334 1.00 0.00 C ATOM 322 CD1 LEU A 21 -6.068 4.532 -4.265 1.00 0.00 C ATOM 323 CD2 LEU A 21 -4.056 4.083 -5.676 1.00 0.00 C ATOM 0 H LEU A 21 -2.365 4.501 -1.230 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.013 2.425 -2.091 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.398 4.862 -2.486 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.036 4.904 -3.588 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.907 2.720 -4.239 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.713 4.195 -5.076 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.549 4.325 -3.309 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.895 5.604 -4.360 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.700 3.747 -6.488 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.881 5.155 -5.771 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.104 3.555 -5.726 1.00 0.00 H new ATOM 335 N ILE A 22 -1.185 2.705 -3.770 1.00 0.00 N ATOM 336 CA ILE A 22 -0.312 2.014 -4.712 1.00 0.00 C ATOM 337 C ILE A 22 0.076 0.641 -4.176 1.00 0.00 C ATOM 338 O ILE A 22 0.157 -0.329 -4.929 1.00 0.00 O ATOM 339 CB ILE A 22 0.950 2.843 -4.959 1.00 0.00 C ATOM 340 CG1 ILE A 22 0.580 4.120 -5.719 1.00 0.00 C ATOM 341 CG2 ILE A 22 1.943 2.027 -5.786 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.712 5.141 -5.583 1.00 0.00 C ATOM 0 H ILE A 22 -0.787 3.552 -3.363 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.852 1.885 -5.650 1.00 0.00 H new ATOM 0 HB ILE A 22 1.404 3.107 -4.004 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.406 3.892 -6.771 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.348 4.535 -5.325 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.842 2.618 -5.962 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.206 1.118 -5.245 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.490 1.763 -6.741 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.449 6.050 -6.124 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.865 5.377 -4.530 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.630 4.724 -5.998 1.00 0.00 H new ATOM 354 N VAL A 23 0.313 0.566 -2.871 1.00 0.00 N ATOM 355 CA VAL A 23 0.689 -0.695 -2.244 1.00 0.00 C ATOM 356 C VAL A 23 -0.445 -1.710 -2.358 1.00 0.00 C ATOM 357 O VAL A 23 -0.228 -2.857 -2.749 1.00 0.00 O ATOM 358 CB VAL A 23 1.024 -0.467 -0.769 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.283 -1.813 -0.089 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.275 0.408 -0.662 1.00 0.00 C ATOM 0 H VAL A 23 0.252 1.358 -2.231 1.00 0.00 H new ATOM 0 HA VAL A 23 1.566 -1.087 -2.759 1.00 0.00 H new ATOM 0 HB VAL A 23 0.187 0.031 -0.279 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.522 -1.650 0.962 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.393 -2.437 -0.166 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.120 -2.313 -0.578 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.516 0.572 0.388 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.111 -0.091 -1.152 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.091 1.367 -1.146 1.00 0.00 H new ATOM 370 N THR A 24 -1.654 -1.279 -2.017 1.00 0.00 N ATOM 371 CA THR A 24 -2.817 -2.156 -2.091 1.00 0.00 C ATOM 372 C THR A 24 -3.073 -2.586 -3.533 1.00 0.00 C ATOM 373 O THR A 24 -3.554 -3.690 -3.785 1.00 0.00 O ATOM 374 CB THR A 24 -4.051 -1.437 -1.544 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.849 -1.131 -0.172 1.00 0.00 O ATOM 376 CG2 THR A 24 -5.279 -2.336 -1.694 1.00 0.00 C ATOM 0 H THR A 24 -1.854 -0.334 -1.689 1.00 0.00 H new ATOM 0 HA THR A 24 -2.618 -3.043 -1.489 1.00 0.00 H new ATOM 0 HB THR A 24 -4.211 -0.515 -2.103 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.638 -0.669 0.180 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.157 -1.821 -1.303 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.433 -2.568 -2.748 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.123 -3.260 -1.138 1.00 0.00 H new ATOM 384 N TYR A 25 -2.746 -1.706 -4.473 1.00 0.00 N ATOM 385 CA TYR A 25 -2.944 -2.005 -5.886 1.00 0.00 C ATOM 386 C TYR A 25 -1.950 -3.064 -6.354 1.00 0.00 C ATOM 387 O TYR A 25 -2.333 -4.061 -6.967 1.00 0.00 O ATOM 388 CB TYR A 25 -2.766 -0.735 -6.720 1.00 0.00 C ATOM 389 CG TYR A 25 -2.972 -1.058 -8.180 1.00 0.00 C ATOM 390 CD1 TYR A 25 -1.889 -1.471 -8.964 1.00 0.00 C ATOM 391 CD2 TYR A 25 -4.245 -0.943 -8.750 1.00 0.00 C ATOM 392 CE1 TYR A 25 -2.079 -1.771 -10.320 1.00 0.00 C ATOM 393 CE2 TYR A 25 -4.436 -1.241 -10.105 1.00 0.00 C ATOM 394 CZ TYR A 25 -3.353 -1.655 -10.890 1.00 0.00 C ATOM 395 OH TYR A 25 -3.540 -1.949 -12.224 1.00 0.00 O ATOM 0 H TYR A 25 -2.346 -0.787 -4.284 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.956 -2.387 -6.018 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.479 0.025 -6.401 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.769 -0.322 -6.565 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.907 -1.559 -8.524 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -5.081 -0.624 -8.145 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.244 -2.091 -10.925 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.419 -1.151 -10.544 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.482 -1.818 -12.459 1.00 0.00 H new ATOM 405 N CYS A 26 -0.674 -2.843 -6.058 1.00 0.00 N ATOM 406 CA CYS A 26 0.366 -3.785 -6.454 1.00 0.00 C ATOM 407 C CYS A 26 0.067 -5.175 -5.903 1.00 0.00 C ATOM 408 O CYS A 26 0.370 -6.184 -6.541 1.00 0.00 O ATOM 409 CB CYS A 26 1.726 -3.310 -5.938 1.00 0.00 C ATOM 410 SG CYS A 26 2.177 -1.764 -6.762 1.00 0.00 S ATOM 0 H CYS A 26 -0.337 -2.026 -5.549 1.00 0.00 H new ATOM 0 HA CYS A 26 0.389 -3.835 -7.543 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.686 -3.161 -4.859 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.484 -4.070 -6.127 1.00 0.00 H new ATOM 0 HG CYS A 26 1.522 -0.778 -6.224 1.00 0.00 H new ATOM 416 N ILE A 27 -0.526 -5.220 -4.715 1.00 0.00 N ATOM 417 CA ILE A 27 -0.857 -6.494 -4.086 1.00 0.00 C ATOM 418 C ILE A 27 -1.961 -7.205 -4.862 1.00 0.00 C ATOM 419 O ILE A 27 -1.869 -8.403 -5.134 1.00 0.00 O ATOM 420 CB ILE A 27 -1.313 -6.261 -2.645 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.103 -5.891 -1.782 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.955 -7.539 -2.099 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.583 -5.228 -0.489 1.00 0.00 C ATOM 0 H ILE A 27 -0.786 -4.397 -4.172 1.00 0.00 H new ATOM 0 HA ILE A 27 0.034 -7.121 -4.089 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.041 -5.450 -2.621 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.479 -6.783 -1.552 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.554 -5.214 -2.328 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.280 -7.373 -1.072 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.815 -7.805 -2.713 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.228 -8.350 -2.123 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.278 -4.964 0.126 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.147 -4.327 -0.730 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.222 -5.920 0.059 1.00 0.00 H new ATOM 435 N ASN A 28 -3.002 -6.459 -5.217 1.00 0.00 N ATOM 436 CA ASN A 28 -4.118 -7.029 -5.964 1.00 0.00 C ATOM 437 C ASN A 28 -3.625 -7.666 -7.261 1.00 0.00 C ATOM 438 O ASN A 28 -4.115 -8.717 -7.671 1.00 0.00 O ATOM 439 CB ASN A 28 -5.142 -5.939 -6.285 1.00 0.00 C ATOM 440 CG ASN A 28 -5.983 -5.633 -5.050 1.00 0.00 C ATOM 441 OD1 ASN A 28 -6.449 -6.550 -4.375 1.00 0.00 O ATOM 442 ND2 ASN A 28 -6.205 -4.394 -4.715 1.00 0.00 N ATOM 0 H ASN A 28 -3.097 -5.466 -5.002 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.587 -7.798 -5.350 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.631 -5.036 -6.620 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.786 -6.263 -7.102 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -6.767 -4.181 -3.891 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -5.817 -3.636 -5.277 1.00 0.00 H new ATOM 449 N ALA A 29 -2.655 -7.022 -7.899 1.00 0.00 N ATOM 450 CA ALA A 29 -2.107 -7.531 -9.151 1.00 0.00 C ATOM 451 C ALA A 29 -1.333 -8.823 -8.910 1.00 0.00 C ATOM 452 O ALA A 29 -1.486 -9.796 -9.649 1.00 0.00 O ATOM 453 CB ALA A 29 -1.179 -6.489 -9.778 1.00 0.00 C ATOM 0 H ALA A 29 -2.234 -6.152 -7.573 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.934 -7.736 -9.831 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.774 -6.878 -10.713 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.739 -5.576 -9.977 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.361 -6.270 -9.092 1.00 0.00 H new ATOM 459 N LYS A 30 -0.503 -8.826 -7.872 1.00 0.00 N ATOM 460 CA LYS A 30 0.294 -10.003 -7.547 1.00 0.00 C ATOM 461 C LYS A 30 -0.607 -11.176 -7.177 1.00 0.00 C ATOM 462 O LYS A 30 -0.243 -12.336 -7.365 1.00 0.00 O ATOM 463 CB LYS A 30 1.234 -9.692 -6.380 1.00 0.00 C ATOM 464 CG LYS A 30 2.270 -8.656 -6.822 1.00 0.00 C ATOM 465 CD LYS A 30 3.553 -9.369 -7.254 1.00 0.00 C ATOM 466 CE LYS A 30 4.383 -8.436 -8.138 1.00 0.00 C ATOM 467 NZ LYS A 30 5.653 -9.115 -8.522 1.00 0.00 N ATOM 0 H LYS A 30 -0.365 -8.033 -7.246 1.00 0.00 H new ATOM 0 HA LYS A 30 0.881 -10.273 -8.425 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.664 -9.313 -5.531 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.733 -10.603 -6.048 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.876 -8.062 -7.647 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.482 -7.967 -6.005 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.130 -9.665 -6.378 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.309 -10.281 -7.798 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.819 -8.166 -9.030 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.600 -7.510 -7.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.218 -8.481 -9.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.193 -9.352 -7.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.436 -9.987 -9.046 1.00 0.00 H new ATOM 481 N ALA A 31 -1.788 -10.865 -6.650 1.00 0.00 N ATOM 482 CA ALA A 31 -2.733 -11.902 -6.254 1.00 0.00 C ATOM 483 C ALA A 31 -3.631 -12.285 -7.426 1.00 0.00 C ATOM 484 O ALA A 31 -4.282 -13.329 -7.407 1.00 0.00 O ATOM 485 CB ALA A 31 -3.593 -11.407 -5.090 1.00 0.00 C ATOM 0 H ALA A 31 -2.111 -9.911 -6.489 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.169 -12.781 -5.941 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.297 -12.187 -4.800 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.952 -11.163 -4.243 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.144 -10.518 -5.397 1.00 0.00 H new ATOM 491 N ASP A 32 -3.661 -11.432 -8.445 1.00 0.00 N ATOM 492 CA ASP A 32 -4.483 -11.690 -9.622 1.00 0.00 C ATOM 493 C ASP A 32 -3.849 -12.776 -10.486 1.00 0.00 C ATOM 494 O ASP A 32 -4.515 -13.734 -10.881 1.00 0.00 O ATOM 495 CB ASP A 32 -4.640 -10.408 -10.442 1.00 0.00 C ATOM 496 CG ASP A 32 -5.756 -9.550 -9.857 1.00 0.00 C ATOM 497 OD1 ASP A 32 -6.061 -9.725 -8.689 1.00 0.00 O ATOM 498 OD2 ASP A 32 -6.288 -8.730 -10.586 1.00 0.00 O ATOM 0 H ASP A 32 -3.130 -10.562 -8.480 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.465 -12.029 -9.291 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -3.704 -9.850 -10.443 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.865 -10.655 -11.479 1.00 0.00 H new ATOM 503 N VAL A 33 -2.563 -12.619 -10.778 1.00 0.00 N ATOM 504 CA VAL A 33 -1.849 -13.597 -11.590 1.00 0.00 C ATOM 505 C VAL A 33 -2.049 -15.003 -11.034 1.00 0.00 C ATOM 506 O VAL A 33 -1.644 -15.989 -11.651 1.00 0.00 O ATOM 507 CB VAL A 33 -0.356 -13.265 -11.615 1.00 0.00 C ATOM 508 CG1 VAL A 33 0.412 -14.407 -12.285 1.00 0.00 C ATOM 509 CG2 VAL A 33 -0.136 -11.972 -12.404 1.00 0.00 C ATOM 0 H VAL A 33 -1.997 -11.830 -10.467 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.247 -13.559 -12.604 1.00 0.00 H new ATOM 0 HB VAL A 33 0.004 -13.136 -10.594 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.476 -14.169 -12.302 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.255 -15.329 -11.725 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.053 -14.537 -13.306 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.927 -11.734 -12.423 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.497 -12.102 -13.424 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.682 -11.158 -11.928 1.00 0.00 H new ATOM 519 N LEU A 34 -2.678 -15.089 -9.867 1.00 0.00 N ATOM 520 CA LEU A 34 -2.927 -16.380 -9.238 1.00 0.00 C ATOM 521 C LEU A 34 -4.372 -16.813 -9.459 1.00 0.00 C ATOM 522 O LEU A 34 -4.633 -17.897 -9.983 1.00 0.00 O ATOM 523 CB LEU A 34 -2.642 -16.295 -7.738 1.00 0.00 C ATOM 524 CG LEU A 34 -1.131 -16.266 -7.505 1.00 0.00 C ATOM 525 CD1 LEU A 34 -0.536 -15.020 -8.164 1.00 0.00 C ATOM 526 CD2 LEU A 34 -0.846 -16.230 -6.003 1.00 0.00 C ATOM 0 H LEU A 34 -3.023 -14.286 -9.341 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.265 -17.117 -9.692 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.102 -15.400 -7.320 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.083 -17.149 -7.225 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.681 -17.158 -7.940 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.541 -15.000 -7.998 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.737 -15.043 -9.235 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.987 -14.128 -7.729 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.231 -16.209 -5.837 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.297 -15.338 -5.568 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.269 -17.117 -5.531 1.00 0.00 H new ATOM 538 N PHE A 35 -5.310 -15.961 -9.055 1.00 0.00 N ATOM 539 CA PHE A 35 -6.726 -16.267 -9.213 1.00 0.00 C ATOM 540 C PHE A 35 -7.181 -15.983 -10.641 1.00 0.00 C ATOM 541 O PHE A 35 -8.326 -16.249 -11.003 1.00 0.00 O ATOM 542 CB PHE A 35 -7.553 -15.430 -8.235 1.00 0.00 C ATOM 543 CG PHE A 35 -7.449 -16.023 -6.850 1.00 0.00 C ATOM 544 CD1 PHE A 35 -6.220 -16.025 -6.181 1.00 0.00 C ATOM 545 CD2 PHE A 35 -8.581 -16.570 -6.236 1.00 0.00 C ATOM 546 CE1 PHE A 35 -6.122 -16.575 -4.897 1.00 0.00 C ATOM 547 CE2 PHE A 35 -8.484 -17.121 -4.953 1.00 0.00 C ATOM 548 CZ PHE A 35 -7.255 -17.123 -4.283 1.00 0.00 C ATOM 0 H PHE A 35 -5.116 -15.060 -8.619 1.00 0.00 H new ATOM 0 HA PHE A 35 -6.875 -17.326 -9.001 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.196 -14.400 -8.229 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -8.595 -15.404 -8.553 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.347 -15.602 -6.655 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -9.530 -16.567 -6.752 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.173 -16.577 -4.381 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.358 -17.545 -4.480 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.181 -17.547 -3.293 1.00 0.00 H new ATOM 558 N ILE A 36 -6.275 -15.439 -11.447 1.00 0.00 N ATOM 559 CA ILE A 36 -6.596 -15.118 -12.833 1.00 0.00 C ATOM 560 C ILE A 36 -5.749 -15.955 -13.786 1.00 0.00 C ATOM 561 O ILE A 36 -5.830 -17.184 -13.786 1.00 0.00 O ATOM 562 CB ILE A 36 -6.344 -13.632 -13.096 1.00 0.00 C ATOM 563 CG1 ILE A 36 -7.103 -12.796 -12.063 1.00 0.00 C ATOM 564 CG2 ILE A 36 -6.832 -13.272 -14.499 1.00 0.00 C ATOM 565 CD1 ILE A 36 -8.591 -13.148 -12.115 1.00 0.00 C ATOM 0 H ILE A 36 -5.320 -15.213 -11.168 1.00 0.00 H new ATOM 0 HA ILE A 36 -7.648 -15.344 -13.005 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.277 -13.426 -13.019 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -6.708 -12.986 -11.065 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -6.962 -11.734 -12.265 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.652 -12.213 -14.686 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -6.293 -13.867 -15.236 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -7.899 -13.478 -14.577 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.132 -12.553 -11.379 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.981 -12.936 -13.111 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.722 -14.207 -11.892 1.00 0.00 H new ATOM 577 N ALA A 37 -4.939 -15.283 -14.598 1.00 0.00 N ATOM 578 CA ALA A 37 -4.084 -15.976 -15.553 1.00 0.00 C ATOM 579 C ALA A 37 -3.239 -17.033 -14.849 1.00 0.00 C ATOM 580 O ALA A 37 -3.084 -17.006 -13.628 1.00 0.00 O ATOM 581 CB ALA A 37 -3.169 -14.974 -16.258 1.00 0.00 C ATOM 0 H ALA A 37 -4.857 -14.266 -14.614 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.719 -16.468 -16.290 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.533 -15.500 -16.970 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.774 -14.238 -16.787 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.546 -14.468 -15.520 1.00 0.00 H new ATOM 587 N PRO A 38 -2.696 -17.953 -15.597 1.00 0.00 N ATOM 588 CA PRO A 38 -1.848 -19.048 -15.045 1.00 0.00 C ATOM 589 C PRO A 38 -0.924 -18.554 -13.934 1.00 0.00 C ATOM 590 O PRO A 38 -0.553 -17.381 -13.899 1.00 0.00 O ATOM 591 CB PRO A 38 -1.041 -19.526 -16.253 1.00 0.00 C ATOM 592 CG PRO A 38 -1.871 -19.187 -17.447 1.00 0.00 C ATOM 593 CD PRO A 38 -2.835 -18.049 -17.058 1.00 0.00 C ATOM 0 HA PRO A 38 -2.445 -19.837 -14.587 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.070 -19.032 -16.297 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.851 -20.598 -16.199 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.235 -18.879 -18.277 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.430 -20.061 -17.781 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -2.566 -17.113 -17.547 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -3.861 -18.277 -17.348 1.00 0.00 H new ATOM 601 N ARG A 39 -0.560 -19.457 -13.030 1.00 0.00 N ATOM 602 CA ARG A 39 0.317 -19.101 -11.920 1.00 0.00 C ATOM 603 C ARG A 39 1.771 -19.057 -12.379 1.00 0.00 C ATOM 604 O ARG A 39 2.239 -19.953 -13.080 1.00 0.00 O ATOM 605 CB ARG A 39 0.169 -20.120 -10.789 1.00 0.00 C ATOM 606 CG ARG A 39 -1.312 -20.274 -10.431 1.00 0.00 C ATOM 607 CD ARG A 39 -1.462 -21.307 -9.314 1.00 0.00 C ATOM 608 NE ARG A 39 -2.500 -22.273 -9.655 1.00 0.00 N ATOM 609 CZ ARG A 39 -2.242 -23.303 -10.453 1.00 0.00 C ATOM 610 NH1 ARG A 39 -1.044 -23.466 -10.945 1.00 0.00 N ATOM 611 NH2 ARG A 39 -3.188 -24.155 -10.744 1.00 0.00 N ATOM 0 H ARG A 39 -0.856 -20.433 -13.043 1.00 0.00 H new ATOM 0 HA ARG A 39 0.031 -18.113 -11.559 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.582 -21.081 -11.095 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.733 -19.794 -9.915 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.721 -19.316 -10.112 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.879 -20.586 -11.308 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.514 -21.822 -9.156 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.714 -20.807 -8.379 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.439 -22.156 -9.275 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.304 -22.802 -10.717 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.848 -24.258 -11.558 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.124 -24.029 -10.359 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.991 -24.946 -11.357 1.00 0.00 H new ATOM 625 N GLU A 40 2.481 -18.007 -11.979 1.00 0.00 N ATOM 626 CA GLU A 40 3.882 -17.856 -12.355 1.00 0.00 C ATOM 627 C GLU A 40 4.782 -18.625 -11.393 1.00 0.00 C ATOM 628 O GLU A 40 4.442 -18.814 -10.225 1.00 0.00 O ATOM 629 CB GLU A 40 4.269 -16.376 -12.345 1.00 0.00 C ATOM 630 CG GLU A 40 3.901 -15.742 -13.688 1.00 0.00 C ATOM 631 CD GLU A 40 5.080 -15.842 -14.651 1.00 0.00 C ATOM 632 OE1 GLU A 40 6.069 -15.168 -14.418 1.00 0.00 O ATOM 633 OE2 GLU A 40 4.975 -16.592 -15.608 1.00 0.00 O ATOM 0 H GLU A 40 2.113 -17.253 -11.399 1.00 0.00 H new ATOM 0 HA GLU A 40 4.014 -18.260 -13.359 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.754 -15.860 -11.534 1.00 0.00 H new ATOM 0 HB3 GLU A 40 5.338 -16.270 -12.162 1.00 0.00 H new ATOM 0 HG2 GLU A 40 3.031 -16.245 -14.111 1.00 0.00 H new ATOM 0 HG3 GLU A 40 3.626 -14.697 -13.543 1.00 0.00 H new ATOM 640 N PRO A 41 5.914 -19.068 -11.867 1.00 0.00 N ATOM 641 CA PRO A 41 6.892 -19.830 -11.040 1.00 0.00 C ATOM 642 C PRO A 41 7.520 -18.967 -9.948 1.00 0.00 C ATOM 643 O PRO A 41 8.285 -19.459 -9.118 1.00 0.00 O ATOM 644 CB PRO A 41 7.947 -20.284 -12.052 1.00 0.00 C ATOM 645 CG PRO A 41 7.845 -19.323 -13.190 1.00 0.00 C ATOM 646 CD PRO A 41 6.385 -18.885 -13.248 1.00 0.00 C ATOM 0 HA PRO A 41 6.421 -20.657 -10.509 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.945 -20.269 -11.613 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.760 -21.306 -12.383 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.502 -18.467 -13.037 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.148 -19.794 -14.125 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.290 -17.848 -13.570 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.812 -19.491 -13.950 1.00 0.00 H new ATOM 654 N GLY A 42 7.190 -17.680 -9.957 1.00 0.00 N ATOM 655 CA GLY A 42 7.727 -16.759 -8.963 1.00 0.00 C ATOM 656 C GLY A 42 8.708 -15.781 -9.600 1.00 0.00 C ATOM 657 O GLY A 42 9.274 -14.925 -8.920 1.00 0.00 O ATOM 0 H GLY A 42 6.559 -17.254 -10.635 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.912 -16.208 -8.494 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.228 -17.321 -8.174 1.00 0.00 H new ATOM 661 N ALA A 43 8.905 -15.916 -10.907 1.00 0.00 N ATOM 662 CA ALA A 43 9.823 -15.039 -11.624 1.00 0.00 C ATOM 663 C ALA A 43 11.231 -15.153 -11.051 1.00 0.00 C ATOM 664 O ALA A 43 12.070 -14.277 -11.261 1.00 0.00 O ATOM 665 CB ALA A 43 9.346 -13.588 -11.526 1.00 0.00 C ATOM 0 H ALA A 43 8.446 -16.618 -11.487 1.00 0.00 H new ATOM 0 HA ALA A 43 9.843 -15.344 -12.670 1.00 0.00 H new ATOM 0 HB1 ALA A 43 10.038 -12.940 -12.064 1.00 0.00 H new ATOM 0 HB2 ALA A 43 8.352 -13.501 -11.965 1.00 0.00 H new ATOM 0 HB3 ALA A 43 9.308 -13.287 -10.479 1.00 0.00 H new ATOM 671 N VAL A 44 11.484 -16.239 -10.328 1.00 0.00 N ATOM 672 CA VAL A 44 12.797 -16.458 -9.730 1.00 0.00 C ATOM 673 C VAL A 44 13.885 -16.422 -10.798 1.00 0.00 C ATOM 674 O VAL A 44 13.717 -16.971 -11.887 1.00 0.00 O ATOM 675 CB VAL A 44 12.825 -17.809 -9.014 1.00 0.00 C ATOM 676 CG1 VAL A 44 14.208 -18.035 -8.403 1.00 0.00 C ATOM 677 CG2 VAL A 44 11.771 -17.819 -7.904 1.00 0.00 C ATOM 0 H VAL A 44 10.804 -16.976 -10.143 1.00 0.00 H new ATOM 0 HA VAL A 44 12.985 -15.662 -9.010 1.00 0.00 H new ATOM 0 HB VAL A 44 12.610 -18.603 -9.729 1.00 0.00 H new ATOM 0 HG11 VAL A 44 14.227 -18.998 -7.893 1.00 0.00 H new ATOM 0 HG12 VAL A 44 14.960 -18.027 -9.192 1.00 0.00 H new ATOM 0 HG13 VAL A 44 14.424 -17.241 -7.688 1.00 0.00 H new ATOM 0 HG21 VAL A 44 11.790 -18.782 -7.393 1.00 0.00 H new ATOM 0 HG22 VAL A 44 11.987 -17.025 -7.190 1.00 0.00 H new ATOM 0 HG23 VAL A 44 10.784 -17.658 -8.338 1.00 0.00 H new ATOM 687 N SER A 45 15.000 -15.774 -10.478 1.00 0.00 N ATOM 688 CA SER A 45 16.109 -15.670 -11.420 1.00 0.00 C ATOM 689 C SER A 45 16.333 -17.001 -12.132 1.00 0.00 C ATOM 690 O SER A 45 16.052 -18.066 -11.582 1.00 0.00 O ATOM 691 CB SER A 45 17.384 -15.263 -10.683 1.00 0.00 C ATOM 692 OG SER A 45 17.671 -16.223 -9.676 1.00 0.00 O ATOM 0 H SER A 45 15.160 -15.316 -9.581 1.00 0.00 H new ATOM 0 HA SER A 45 15.861 -14.911 -12.162 1.00 0.00 H new ATOM 0 HB2 SER A 45 18.216 -15.194 -11.383 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.260 -14.276 -10.236 1.00 0.00 H new ATOM 0 HG SER A 45 18.489 -15.966 -9.202 1.00 0.00 H new ATOM 698 N TYR A 46 16.842 -16.932 -13.358 1.00 0.00 N ATOM 699 CA TYR A 46 17.101 -18.139 -14.135 1.00 0.00 C ATOM 700 C TYR A 46 18.586 -18.485 -14.106 1.00 0.00 C ATOM 701 O TYR A 46 18.904 -19.654 -14.257 1.00 0.00 O ATOM 702 CB TYR A 46 16.651 -17.934 -15.583 1.00 0.00 C ATOM 703 CG TYR A 46 17.412 -18.875 -16.485 1.00 0.00 C ATOM 704 CD1 TYR A 46 18.635 -18.480 -17.037 1.00 0.00 C ATOM 705 CD2 TYR A 46 16.893 -20.145 -16.769 1.00 0.00 C ATOM 706 CE1 TYR A 46 19.342 -19.354 -17.874 1.00 0.00 C ATOM 707 CE2 TYR A 46 17.598 -21.018 -17.605 1.00 0.00 C ATOM 708 CZ TYR A 46 18.823 -20.622 -18.158 1.00 0.00 C ATOM 709 OH TYR A 46 19.518 -21.483 -18.982 1.00 0.00 O ATOM 710 OXT TYR A 46 19.384 -17.577 -13.934 1.00 0.00 O ATOM 0 H TYR A 46 17.082 -16.061 -13.832 1.00 0.00 H new ATOM 0 HA TYR A 46 16.539 -18.962 -13.693 1.00 0.00 H new ATOM 0 HB2 TYR A 46 15.580 -18.116 -15.671 1.00 0.00 H new ATOM 0 HB3 TYR A 46 16.825 -16.902 -15.887 1.00 0.00 H new ATOM 0 HD1 TYR A 46 19.035 -17.501 -16.818 1.00 0.00 H new ATOM 0 HD2 TYR A 46 15.949 -20.450 -16.343 1.00 0.00 H new ATOM 0 HE1 TYR A 46 20.287 -19.049 -18.299 1.00 0.00 H new ATOM 0 HE2 TYR A 46 17.198 -21.997 -17.824 1.00 0.00 H new ATOM 0 HH TYR A 46 19.019 -22.321 -19.074 1.00 0.00 H new TER 720 TYR A 46