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 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 79:sc= 0.0713 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -58:sc= -0.374! USER MOD Single : A 24 THR OG1 : rot 77:sc= 0.00308 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 72:sc= 0.97 USER MOD Single : A 28 ASN : amide:sc= -0.321 K(o=-0.32,f=-1.6!) 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 0.123 30.730 11.311 1.00 0.00 N ATOM 2 CA ALA A 1 0.986 29.686 11.931 1.00 0.00 C ATOM 3 C ALA A 1 0.273 28.339 11.867 1.00 0.00 C ATOM 4 O ALA A 1 0.835 27.349 11.400 1.00 0.00 O ATOM 5 CB ALA A 1 1.272 30.060 13.386 1.00 0.00 C ATOM 0 H1 ALA A 1 0.606 31.650 11.353 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.063 30.482 10.318 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.777 30.788 11.828 1.00 0.00 H new ATOM 0 HA ALA A 1 1.930 29.618 11.390 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.903 29.297 13.841 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.784 31.022 13.421 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.333 30.128 13.935 1.00 0.00 H new ATOM 11 N SER A 2 -0.968 28.311 12.342 1.00 0.00 N ATOM 12 CA SER A 2 -1.752 27.081 12.334 1.00 0.00 C ATOM 13 C SER A 2 -2.014 26.620 10.904 1.00 0.00 C ATOM 14 O SER A 2 -1.935 25.429 10.600 1.00 0.00 O ATOM 15 CB SER A 2 -3.083 27.303 13.054 1.00 0.00 C ATOM 16 OG SER A 2 -3.018 26.720 14.349 1.00 0.00 O ATOM 0 H SER A 2 -1.450 29.120 12.735 1.00 0.00 H new ATOM 0 HA SER A 2 -1.184 26.309 12.853 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.294 28.370 13.133 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.898 26.858 12.483 1.00 0.00 H new ATOM 0 HG SER A 2 -3.869 26.862 14.815 1.00 0.00 H new ATOM 22 N LYS A 3 -2.325 27.568 10.028 1.00 0.00 N ATOM 23 CA LYS A 3 -2.595 27.245 8.632 1.00 0.00 C ATOM 24 C LYS A 3 -1.372 26.606 7.986 1.00 0.00 C ATOM 25 O LYS A 3 -1.475 25.577 7.319 1.00 0.00 O ATOM 26 CB LYS A 3 -2.975 28.515 7.870 1.00 0.00 C ATOM 27 CG LYS A 3 -4.259 29.098 8.466 1.00 0.00 C ATOM 28 CD LYS A 3 -5.432 28.870 7.505 1.00 0.00 C ATOM 29 CE LYS A 3 -5.333 29.841 6.325 1.00 0.00 C ATOM 30 NZ LYS A 3 -5.549 29.099 5.051 1.00 0.00 N ATOM 0 H LYS A 3 -2.396 28.559 10.257 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.423 26.537 8.593 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.168 29.245 7.932 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.121 28.289 6.814 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.469 28.630 9.427 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.132 30.164 8.652 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.423 27.842 7.143 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.377 29.015 8.029 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.076 30.632 6.428 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.355 30.322 6.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.482 29.758 4.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.824 28.360 4.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.492 28.660 5.060 1.00 0.00 H new ATOM 44 N GLU A 4 -0.214 27.225 8.188 1.00 0.00 N ATOM 45 CA GLU A 4 1.024 26.710 7.622 1.00 0.00 C ATOM 46 C GLU A 4 1.231 25.255 8.028 1.00 0.00 C ATOM 47 O GLU A 4 1.575 24.411 7.200 1.00 0.00 O ATOM 48 CB GLU A 4 2.210 27.549 8.106 1.00 0.00 C ATOM 49 CG GLU A 4 3.288 27.589 7.020 1.00 0.00 C ATOM 50 CD GLU A 4 4.494 28.384 7.510 1.00 0.00 C ATOM 51 OE1 GLU A 4 4.900 28.170 8.641 1.00 0.00 O ATOM 52 OE2 GLU A 4 4.993 29.194 6.749 1.00 0.00 O ATOM 0 H GLU A 4 -0.108 28.079 8.736 1.00 0.00 H new ATOM 0 HA GLU A 4 0.957 26.769 6.536 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.880 28.561 8.343 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.619 27.124 9.023 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.592 26.575 6.760 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.886 28.043 6.114 1.00 0.00 H new ATOM 59 N LEU A 5 1.018 24.969 9.308 1.00 0.00 N ATOM 60 CA LEU A 5 1.183 23.612 9.816 1.00 0.00 C ATOM 61 C LEU A 5 0.157 22.677 9.187 1.00 0.00 C ATOM 62 O LEU A 5 0.483 21.557 8.795 1.00 0.00 O ATOM 63 CB LEU A 5 1.024 23.599 11.339 1.00 0.00 C ATOM 64 CG LEU A 5 2.163 24.394 11.985 1.00 0.00 C ATOM 65 CD1 LEU A 5 1.698 24.945 13.334 1.00 0.00 C ATOM 66 CD2 LEU A 5 3.377 23.484 12.206 1.00 0.00 C ATOM 0 H LEU A 5 0.733 25.653 10.008 1.00 0.00 H new ATOM 0 HA LEU A 5 2.183 23.266 9.554 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.063 24.031 11.617 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.030 22.573 11.706 1.00 0.00 H new ATOM 0 HG LEU A 5 2.442 25.215 11.325 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.508 25.511 13.795 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.839 25.598 13.183 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.416 24.119 13.987 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.182 24.057 12.666 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.099 22.659 12.862 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.714 23.088 11.248 1.00 0.00 H new ATOM 78 N GLU A 6 -1.084 23.144 9.098 1.00 0.00 N ATOM 79 CA GLU A 6 -2.150 22.341 8.515 1.00 0.00 C ATOM 80 C GLU A 6 -1.785 21.917 7.098 1.00 0.00 C ATOM 81 O GLU A 6 -1.960 20.758 6.721 1.00 0.00 O ATOM 82 CB GLU A 6 -3.452 23.143 8.492 1.00 0.00 C ATOM 83 CG GLU A 6 -4.103 23.100 9.875 1.00 0.00 C ATOM 84 CD GLU A 6 -4.904 24.376 10.114 1.00 0.00 C ATOM 85 OE1 GLU A 6 -5.231 25.038 9.142 1.00 0.00 O ATOM 86 OE2 GLU A 6 -5.177 24.673 11.266 1.00 0.00 O ATOM 0 H GLU A 6 -1.374 24.067 9.420 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.285 21.448 9.125 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.251 24.175 8.205 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.132 22.732 7.746 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.756 22.231 9.952 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.337 22.992 10.643 1.00 0.00 H new ATOM 93 N LEU A 7 -1.276 22.861 6.315 1.00 0.00 N ATOM 94 CA LEU A 7 -0.891 22.572 4.938 1.00 0.00 C ATOM 95 C LEU A 7 0.188 21.496 4.897 1.00 0.00 C ATOM 96 O LEU A 7 0.078 20.521 4.152 1.00 0.00 O ATOM 97 CB LEU A 7 -0.371 23.840 4.259 1.00 0.00 C ATOM 98 CG LEU A 7 -1.282 24.203 3.083 1.00 0.00 C ATOM 99 CD1 LEU A 7 -2.684 24.534 3.599 1.00 0.00 C ATOM 100 CD2 LEU A 7 -0.708 25.419 2.353 1.00 0.00 C ATOM 0 H LEU A 7 -1.121 23.826 6.607 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.772 22.211 4.407 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.340 24.661 4.975 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.649 23.684 3.908 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.341 23.358 2.397 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.329 24.792 2.759 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.094 23.668 4.119 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.629 25.378 4.287 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.355 25.679 1.515 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.649 26.262 3.041 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.289 25.183 1.982 1.00 0.00 H new ATOM 112 N ILE A 8 1.231 21.681 5.701 1.00 0.00 N ATOM 113 CA ILE A 8 2.327 20.719 5.748 1.00 0.00 C ATOM 114 C ILE A 8 1.803 19.324 6.069 1.00 0.00 C ATOM 115 O ILE A 8 2.185 18.344 5.428 1.00 0.00 O ATOM 116 CB ILE A 8 3.344 21.139 6.811 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.102 22.380 6.330 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.335 20.000 7.049 1.00 0.00 C ATOM 119 CD1 ILE A 8 4.824 23.027 7.512 1.00 0.00 C ATOM 0 H ILE A 8 1.340 22.481 6.324 1.00 0.00 H new ATOM 0 HA ILE A 8 2.809 20.698 4.770 1.00 0.00 H new ATOM 0 HB ILE A 8 2.823 21.367 7.741 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.821 22.104 5.558 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.409 23.091 5.880 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.059 20.300 7.806 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.798 19.116 7.391 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.856 19.771 6.119 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.363 23.910 7.170 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.095 23.318 8.269 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.529 22.315 7.942 1.00 0.00 H new ATOM 131 N THR A 9 0.927 19.244 7.064 1.00 0.00 N ATOM 132 CA THR A 9 0.354 17.965 7.464 1.00 0.00 C ATOM 133 C THR A 9 -0.481 17.379 6.331 1.00 0.00 C ATOM 134 O THR A 9 -0.401 16.186 6.040 1.00 0.00 O ATOM 135 CB THR A 9 -0.522 18.146 8.706 1.00 0.00 C ATOM 136 OG1 THR A 9 0.291 18.545 9.802 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.221 16.828 9.041 1.00 0.00 C ATOM 0 H THR A 9 0.600 20.044 7.605 1.00 0.00 H new ATOM 0 HA THR A 9 1.169 17.279 7.695 1.00 0.00 H new ATOM 0 HB THR A 9 -1.273 18.911 8.511 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.492 19.501 9.729 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.844 16.961 9.926 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.845 16.523 8.201 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.474 16.059 9.236 1.00 0.00 H new ATOM 145 N LEU A 10 -1.279 18.226 5.692 1.00 0.00 N ATOM 146 CA LEU A 10 -2.125 17.776 4.593 1.00 0.00 C ATOM 147 C LEU A 10 -1.278 17.140 3.493 1.00 0.00 C ATOM 148 O LEU A 10 -1.595 16.058 3.002 1.00 0.00 O ATOM 149 CB LEU A 10 -2.906 18.960 4.016 1.00 0.00 C ATOM 150 CG LEU A 10 -4.407 18.736 4.213 1.00 0.00 C ATOM 151 CD1 LEU A 10 -4.731 18.747 5.707 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.184 19.855 3.517 1.00 0.00 C ATOM 0 H LEU A 10 -1.358 19.219 5.913 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.823 17.032 4.977 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.599 19.884 4.507 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.682 19.073 2.955 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.691 17.774 3.785 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.800 18.588 5.849 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.176 17.952 6.205 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.448 19.709 6.134 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.253 19.697 3.657 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.900 20.816 3.946 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.953 19.851 2.452 1.00 0.00 H new ATOM 164 N THR A 11 -0.204 17.820 3.111 1.00 0.00 N ATOM 165 CA THR A 11 0.676 17.309 2.069 1.00 0.00 C ATOM 166 C THR A 11 1.227 15.940 2.454 1.00 0.00 C ATOM 167 O THR A 11 1.165 14.992 1.673 1.00 0.00 O ATOM 168 CB THR A 11 1.836 18.282 1.840 1.00 0.00 C ATOM 169 OG1 THR A 11 1.343 19.466 1.227 1.00 0.00 O ATOM 170 CG2 THR A 11 2.884 17.634 0.933 1.00 0.00 C ATOM 0 H THR A 11 0.077 18.719 3.503 1.00 0.00 H new ATOM 0 HA THR A 11 0.098 17.209 1.150 1.00 0.00 H new ATOM 0 HB THR A 11 2.295 18.529 2.797 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.083 20.091 1.081 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.707 18.330 0.773 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.262 16.727 1.404 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.430 17.383 -0.026 1.00 0.00 H new ATOM 178 N VAL A 12 1.770 15.845 3.661 1.00 0.00 N ATOM 179 CA VAL A 12 2.338 14.588 4.139 1.00 0.00 C ATOM 180 C VAL A 12 1.277 13.490 4.197 1.00 0.00 C ATOM 181 O VAL A 12 1.573 12.314 3.997 1.00 0.00 O ATOM 182 CB VAL A 12 2.933 14.788 5.534 1.00 0.00 C ATOM 183 CG1 VAL A 12 3.313 13.430 6.126 1.00 0.00 C ATOM 184 CG2 VAL A 12 4.179 15.668 5.439 1.00 0.00 C ATOM 0 H VAL A 12 1.830 16.617 4.324 1.00 0.00 H new ATOM 0 HA VAL A 12 3.117 14.282 3.441 1.00 0.00 H new ATOM 0 HB VAL A 12 2.196 15.272 6.175 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.737 13.572 7.120 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.425 12.803 6.197 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.049 12.946 5.484 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.601 15.809 6.434 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.916 15.186 4.797 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.909 16.637 5.019 1.00 0.00 H new ATOM 194 N GLY A 13 0.043 13.888 4.474 1.00 0.00 N ATOM 195 CA GLY A 13 -1.063 12.943 4.573 1.00 0.00 C ATOM 196 C GLY A 13 -1.467 12.425 3.202 1.00 0.00 C ATOM 197 O GLY A 13 -1.750 11.240 3.026 1.00 0.00 O ATOM 0 H GLY A 13 -0.219 14.861 4.635 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.775 12.107 5.210 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.917 13.426 5.048 1.00 0.00 H new ATOM 201 N PHE A 14 -1.485 13.326 2.234 1.00 0.00 N ATOM 202 CA PHE A 14 -1.851 12.969 0.875 1.00 0.00 C ATOM 203 C PHE A 14 -0.737 12.158 0.240 1.00 0.00 C ATOM 204 O PHE A 14 -0.982 11.290 -0.596 1.00 0.00 O ATOM 205 CB PHE A 14 -2.111 14.231 0.044 1.00 0.00 C ATOM 206 CG PHE A 14 -2.539 13.836 -1.353 1.00 0.00 C ATOM 207 CD1 PHE A 14 -3.754 13.168 -1.546 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.721 14.132 -2.450 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.151 12.796 -2.836 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.118 13.761 -3.739 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.333 13.092 -3.932 1.00 0.00 C ATOM 0 H PHE A 14 -1.250 14.310 2.365 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.763 12.372 0.902 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.885 14.837 0.515 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.210 14.843 0.000 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.385 12.940 -0.700 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.783 14.647 -2.301 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.088 12.281 -2.985 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.488 13.990 -4.585 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.639 12.804 -4.927 1.00 0.00 H new ATOM 221 N GLY A 15 0.491 12.445 0.651 1.00 0.00 N ATOM 222 CA GLY A 15 1.641 11.735 0.114 1.00 0.00 C ATOM 223 C GLY A 15 1.680 10.305 0.627 1.00 0.00 C ATOM 224 O GLY A 15 2.063 9.382 -0.095 1.00 0.00 O ATOM 0 H GLY A 15 0.714 13.157 1.347 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.598 11.734 -0.975 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.558 12.253 0.396 1.00 0.00 H new ATOM 228 N ILE A 16 1.280 10.125 1.877 1.00 0.00 N ATOM 229 CA ILE A 16 1.279 8.793 2.467 1.00 0.00 C ATOM 230 C ILE A 16 0.187 7.940 1.842 1.00 0.00 C ATOM 231 O ILE A 16 0.360 6.737 1.642 1.00 0.00 O ATOM 232 CB ILE A 16 1.061 8.889 3.975 1.00 0.00 C ATOM 233 CG1 ILE A 16 2.309 9.486 4.624 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.807 7.493 4.551 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.935 10.106 5.970 1.00 0.00 C ATOM 0 H ILE A 16 0.957 10.870 2.494 1.00 0.00 H new ATOM 0 HA ILE A 16 2.245 8.326 2.274 1.00 0.00 H new ATOM 0 HB ILE A 16 0.198 9.524 4.178 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.064 8.713 4.765 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.745 10.242 3.971 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.652 7.566 5.627 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.080 7.063 4.085 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.668 6.855 4.351 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.824 10.532 6.434 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.195 10.891 5.816 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.519 9.338 6.621 1.00 0.00 H new ATOM 247 N LEU A 17 -0.937 8.573 1.531 1.00 0.00 N ATOM 248 CA LEU A 17 -2.058 7.863 0.924 1.00 0.00 C ATOM 249 C LEU A 17 -1.684 7.355 -0.463 1.00 0.00 C ATOM 250 O LEU A 17 -2.016 6.228 -0.832 1.00 0.00 O ATOM 251 CB LEU A 17 -3.275 8.788 0.825 1.00 0.00 C ATOM 252 CG LEU A 17 -4.338 8.356 1.839 1.00 0.00 C ATOM 253 CD1 LEU A 17 -3.746 8.400 3.248 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.535 9.310 1.761 1.00 0.00 C ATOM 0 H LEU A 17 -1.097 9.568 1.687 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.305 7.009 1.555 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.976 9.819 1.014 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.687 8.756 -0.184 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.665 7.341 1.612 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.502 8.093 3.970 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.893 7.724 3.306 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.420 9.415 3.474 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.292 9.003 2.482 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.207 10.324 1.988 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.958 9.282 0.757 1.00 0.00 H new ATOM 266 N ILE A 18 -0.987 8.188 -1.224 1.00 0.00 N ATOM 267 CA ILE A 18 -0.570 7.807 -2.565 1.00 0.00 C ATOM 268 C ILE A 18 0.370 6.608 -2.509 1.00 0.00 C ATOM 269 O ILE A 18 0.271 5.689 -3.321 1.00 0.00 O ATOM 270 CB ILE A 18 0.139 8.981 -3.239 1.00 0.00 C ATOM 271 CG1 ILE A 18 -0.880 10.078 -3.553 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.792 8.508 -4.539 1.00 0.00 C ATOM 273 CD1 ILE A 18 -0.143 11.373 -3.904 1.00 0.00 C ATOM 0 H ILE A 18 -0.701 9.124 -0.938 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.455 7.536 -3.141 1.00 0.00 H new ATOM 0 HB ILE A 18 0.905 9.374 -2.570 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.516 9.772 -4.384 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.533 10.239 -2.695 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.297 9.346 -5.018 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.518 7.725 -4.318 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.027 8.115 -5.208 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.868 12.155 -4.128 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.474 11.681 -3.060 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.491 11.206 -4.775 1.00 0.00 H new ATOM 285 N PHE A 19 1.278 6.624 -1.539 1.00 0.00 N ATOM 286 CA PHE A 19 2.230 5.530 -1.383 1.00 0.00 C ATOM 287 C PHE A 19 1.499 4.230 -1.072 1.00 0.00 C ATOM 288 O PHE A 19 1.807 3.179 -1.635 1.00 0.00 O ATOM 289 CB PHE A 19 3.218 5.850 -0.258 1.00 0.00 C ATOM 290 CG PHE A 19 4.447 4.981 -0.401 1.00 0.00 C ATOM 291 CD1 PHE A 19 5.307 5.163 -1.491 1.00 0.00 C ATOM 292 CD2 PHE A 19 4.725 3.996 0.552 1.00 0.00 C ATOM 293 CE1 PHE A 19 6.447 4.360 -1.624 1.00 0.00 C ATOM 294 CE2 PHE A 19 5.864 3.193 0.420 1.00 0.00 C ATOM 295 CZ PHE A 19 6.725 3.376 -0.669 1.00 0.00 C ATOM 0 H PHE A 19 1.375 7.374 -0.855 1.00 0.00 H new ATOM 0 HA PHE A 19 2.778 5.411 -2.318 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.498 6.903 -0.295 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.749 5.678 0.711 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.091 5.922 -2.229 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.060 3.855 1.391 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.111 4.500 -2.464 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.078 2.433 1.157 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.604 2.757 -0.772 1.00 0.00 H new ATOM 305 N SER A 20 0.526 4.306 -0.172 1.00 0.00 N ATOM 306 CA SER A 20 -0.239 3.125 0.202 1.00 0.00 C ATOM 307 C SER A 20 -1.077 2.626 -0.970 1.00 0.00 C ATOM 308 O SER A 20 -1.169 1.423 -1.203 1.00 0.00 O ATOM 309 CB SER A 20 -1.148 3.439 1.389 1.00 0.00 C ATOM 310 OG SER A 20 -0.984 4.801 1.759 1.00 0.00 O ATOM 0 H SER A 20 0.251 5.163 0.307 1.00 0.00 H new ATOM 0 HA SER A 20 0.464 2.342 0.484 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.188 3.244 1.127 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.904 2.790 2.230 1.00 0.00 H new ATOM 0 HG SER A 20 -0.043 4.971 1.974 1.00 0.00 H new ATOM 316 N LEU A 21 -1.684 3.554 -1.704 1.00 0.00 N ATOM 317 CA LEU A 21 -2.502 3.193 -2.843 1.00 0.00 C ATOM 318 C LEU A 21 -1.692 2.382 -3.848 1.00 0.00 C ATOM 319 O LEU A 21 -2.189 1.417 -4.428 1.00 0.00 O ATOM 320 CB LEU A 21 -3.022 4.467 -3.503 1.00 0.00 C ATOM 321 CG LEU A 21 -3.923 4.097 -4.673 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.290 4.753 -4.496 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.291 4.575 -5.981 1.00 0.00 C ATOM 0 H LEU A 21 -1.622 4.556 -1.526 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.339 2.582 -2.505 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.575 5.066 -2.779 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.188 5.077 -3.850 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.043 3.014 -4.705 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.933 4.486 -5.335 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.743 4.406 -3.567 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.172 5.836 -4.459 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.938 4.309 -6.817 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.165 5.657 -5.950 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.318 4.100 -6.110 1.00 0.00 H new ATOM 335 N ILE A 22 -0.443 2.780 -4.052 1.00 0.00 N ATOM 336 CA ILE A 22 0.419 2.081 -4.997 1.00 0.00 C ATOM 337 C ILE A 22 0.786 0.699 -4.470 1.00 0.00 C ATOM 338 O ILE A 22 0.927 -0.251 -5.238 1.00 0.00 O ATOM 339 CB ILE A 22 1.692 2.894 -5.248 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.324 4.206 -5.942 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.646 2.098 -6.144 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.373 5.271 -5.618 1.00 0.00 C ATOM 0 H ILE A 22 -0.008 3.574 -3.582 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.124 1.964 -5.935 1.00 0.00 H new ATOM 0 HB ILE A 22 2.181 3.104 -4.296 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.266 4.055 -7.020 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.340 4.539 -5.613 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.551 2.680 -6.320 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.908 1.160 -5.654 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.159 1.887 -7.096 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.108 6.205 -6.114 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.409 5.430 -4.540 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.350 4.938 -5.969 1.00 0.00 H new ATOM 354 N VAL A 23 0.941 0.597 -3.157 1.00 0.00 N ATOM 355 CA VAL A 23 1.298 -0.672 -2.535 1.00 0.00 C ATOM 356 C VAL A 23 0.125 -1.646 -2.599 1.00 0.00 C ATOM 357 O VAL A 23 0.277 -2.789 -3.027 1.00 0.00 O ATOM 358 CB VAL A 23 1.698 -0.444 -1.073 1.00 0.00 C ATOM 359 CG1 VAL A 23 2.108 -1.773 -0.438 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.878 0.532 -1.004 1.00 0.00 C ATOM 0 H VAL A 23 0.826 1.373 -2.505 1.00 0.00 H new ATOM 0 HA VAL A 23 2.141 -1.099 -3.078 1.00 0.00 H new ATOM 0 HB VAL A 23 0.848 -0.027 -0.533 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.392 -1.607 0.601 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.271 -2.469 -0.479 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.954 -2.191 -0.983 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.158 0.691 0.037 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.726 0.117 -1.549 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.590 1.483 -1.451 1.00 0.00 H new ATOM 370 N THR A 24 -1.046 -1.185 -2.175 1.00 0.00 N ATOM 371 CA THR A 24 -2.233 -2.026 -2.191 1.00 0.00 C ATOM 372 C THR A 24 -2.594 -2.419 -3.619 1.00 0.00 C ATOM 373 O THR A 24 -3.070 -3.525 -3.868 1.00 0.00 O ATOM 374 CB THR A 24 -3.409 -1.283 -1.550 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.104 -1.004 -0.191 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.667 -2.149 -1.626 1.00 0.00 C ATOM 0 H THR A 24 -1.197 -0.241 -1.819 1.00 0.00 H new ATOM 0 HA THR A 24 -2.021 -2.931 -1.621 1.00 0.00 H new ATOM 0 HB THR A 24 -3.584 -0.349 -2.084 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.480 -0.250 -0.144 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.502 -1.618 -1.169 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.899 -2.362 -2.669 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.497 -3.085 -1.094 1.00 0.00 H new ATOM 384 N TYR A 25 -2.360 -1.504 -4.551 1.00 0.00 N ATOM 385 CA TYR A 25 -2.663 -1.762 -5.952 1.00 0.00 C ATOM 386 C TYR A 25 -1.813 -2.911 -6.479 1.00 0.00 C ATOM 387 O TYR A 25 -2.326 -3.839 -7.106 1.00 0.00 O ATOM 388 CB TYR A 25 -2.404 -0.503 -6.784 1.00 0.00 C ATOM 389 CG TYR A 25 -2.735 -0.776 -8.231 1.00 0.00 C ATOM 390 CD1 TYR A 25 -4.067 -0.962 -8.621 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.711 -0.845 -9.184 1.00 0.00 C ATOM 392 CE1 TYR A 25 -4.375 -1.217 -9.963 1.00 0.00 C ATOM 393 CE2 TYR A 25 -2.020 -1.100 -10.526 1.00 0.00 C ATOM 394 CZ TYR A 25 -3.351 -1.286 -10.915 1.00 0.00 C ATOM 395 OH TYR A 25 -3.654 -1.537 -12.238 1.00 0.00 O ATOM 0 H TYR A 25 -1.964 -0.583 -4.364 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.714 -2.038 -6.034 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.010 0.323 -6.411 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.361 -0.201 -6.690 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.857 -0.909 -7.887 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.683 -0.702 -8.884 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.402 -1.360 -10.264 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.230 -1.153 -11.261 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.828 -1.551 -12.766 1.00 0.00 H new ATOM 405 N CYS A 26 -0.512 -2.840 -6.216 1.00 0.00 N ATOM 406 CA CYS A 26 0.403 -3.879 -6.664 1.00 0.00 C ATOM 407 C CYS A 26 -0.014 -5.231 -6.096 1.00 0.00 C ATOM 408 O CYS A 26 0.107 -6.261 -6.761 1.00 0.00 O ATOM 409 CB CYS A 26 1.826 -3.552 -6.210 1.00 0.00 C ATOM 410 SG CYS A 26 2.325 -1.952 -6.893 1.00 0.00 S ATOM 0 H CYS A 26 -0.072 -2.079 -5.699 1.00 0.00 H new ATOM 0 HA CYS A 26 0.371 -3.925 -7.753 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.875 -3.526 -5.121 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.513 -4.331 -6.541 1.00 0.00 H new ATOM 0 HG CYS A 26 1.684 -1.000 -6.281 1.00 0.00 H new ATOM 416 N ILE A 27 -0.506 -5.222 -4.861 1.00 0.00 N ATOM 417 CA ILE A 27 -0.935 -6.459 -4.217 1.00 0.00 C ATOM 418 C ILE A 27 -2.207 -6.990 -4.869 1.00 0.00 C ATOM 419 O ILE A 27 -2.334 -8.188 -5.118 1.00 0.00 O ATOM 420 CB ILE A 27 -1.182 -6.219 -2.725 1.00 0.00 C ATOM 421 CG1 ILE A 27 0.138 -5.843 -2.047 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.735 -7.496 -2.090 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.134 -5.321 -0.634 1.00 0.00 C ATOM 0 H ILE A 27 -0.617 -4.383 -4.292 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.144 -7.199 -4.336 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.901 -5.409 -2.599 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.795 -6.712 -2.003 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.654 -5.082 -2.632 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.911 -7.327 -1.028 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.673 -7.767 -2.575 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.015 -8.305 -2.214 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.809 -5.055 -0.157 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.774 -4.440 -0.688 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.631 -6.095 -0.049 1.00 0.00 H new ATOM 435 N ASN A 28 -3.145 -6.092 -5.144 1.00 0.00 N ATOM 436 CA ASN A 28 -4.401 -6.486 -5.769 1.00 0.00 C ATOM 437 C ASN A 28 -4.138 -7.297 -7.035 1.00 0.00 C ATOM 438 O ASN A 28 -4.811 -8.293 -7.300 1.00 0.00 O ATOM 439 CB ASN A 28 -5.221 -5.242 -6.117 1.00 0.00 C ATOM 440 CG ASN A 28 -5.768 -4.605 -4.843 1.00 0.00 C ATOM 441 OD1 ASN A 28 -5.993 -5.297 -3.850 1.00 0.00 O ATOM 442 ND2 ASN A 28 -5.998 -3.321 -4.812 1.00 0.00 N ATOM 0 H ASN A 28 -3.061 -5.095 -4.946 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.959 -7.104 -5.066 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.600 -4.525 -6.654 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.043 -5.512 -6.780 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -6.365 -2.889 -3.964 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -5.811 -2.749 -5.636 1.00 0.00 H new ATOM 449 N ALA A 29 -3.152 -6.864 -7.813 1.00 0.00 N ATOM 450 CA ALA A 29 -2.812 -7.561 -9.049 1.00 0.00 C ATOM 451 C ALA A 29 -2.144 -8.898 -8.750 1.00 0.00 C ATOM 452 O ALA A 29 -2.457 -9.914 -9.371 1.00 0.00 O ATOM 453 CB ALA A 29 -1.877 -6.698 -9.895 1.00 0.00 C ATOM 0 H ALA A 29 -2.580 -6.044 -7.614 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.733 -7.747 -9.601 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.628 -7.226 -10.816 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.371 -5.757 -10.138 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.964 -6.494 -9.335 1.00 0.00 H new ATOM 459 N LYS A 30 -1.221 -8.887 -7.798 1.00 0.00 N ATOM 460 CA LYS A 30 -0.511 -10.105 -7.425 1.00 0.00 C ATOM 461 C LYS A 30 -1.488 -11.158 -6.915 1.00 0.00 C ATOM 462 O LYS A 30 -1.190 -12.349 -6.938 1.00 0.00 O ATOM 463 CB LYS A 30 0.523 -9.800 -6.340 1.00 0.00 C ATOM 464 CG LYS A 30 1.707 -9.058 -6.961 1.00 0.00 C ATOM 465 CD LYS A 30 2.633 -8.557 -5.851 1.00 0.00 C ATOM 466 CE LYS A 30 3.946 -8.068 -6.462 1.00 0.00 C ATOM 467 NZ LYS A 30 5.029 -9.045 -6.156 1.00 0.00 N ATOM 0 H LYS A 30 -0.947 -8.056 -7.273 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.004 -10.491 -8.309 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.073 -9.195 -5.553 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.863 -10.726 -5.876 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.253 -9.720 -7.633 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.351 -8.219 -7.559 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.153 -7.748 -5.300 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.828 -9.357 -5.137 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.838 -7.954 -7.541 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.203 -7.087 -6.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.923 -8.714 -6.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.137 -9.132 -5.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.784 -9.972 -6.558 1.00 0.00 H new ATOM 481 N ALA A 31 -2.649 -10.711 -6.449 1.00 0.00 N ATOM 482 CA ALA A 31 -3.659 -11.629 -5.930 1.00 0.00 C ATOM 483 C ALA A 31 -4.587 -12.103 -7.043 1.00 0.00 C ATOM 484 O ALA A 31 -5.087 -13.229 -7.016 1.00 0.00 O ATOM 485 CB ALA A 31 -4.478 -10.940 -4.838 1.00 0.00 C ATOM 0 H ALA A 31 -2.914 -9.726 -6.419 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.148 -12.496 -5.511 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.229 -11.631 -4.456 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.818 -10.636 -4.026 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.971 -10.061 -5.253 1.00 0.00 H new ATOM 491 N ASP A 32 -4.822 -11.231 -8.012 1.00 0.00 N ATOM 492 CA ASP A 32 -5.701 -11.560 -9.129 1.00 0.00 C ATOM 493 C ASP A 32 -5.040 -12.568 -10.058 1.00 0.00 C ATOM 494 O ASP A 32 -5.713 -13.270 -10.812 1.00 0.00 O ATOM 495 CB ASP A 32 -6.053 -10.294 -9.911 1.00 0.00 C ATOM 496 CG ASP A 32 -6.927 -9.379 -9.061 1.00 0.00 C ATOM 497 OD1 ASP A 32 -7.878 -9.875 -8.478 1.00 0.00 O ATOM 498 OD2 ASP A 32 -6.635 -8.196 -9.004 1.00 0.00 O ATOM 0 H ASP A 32 -4.420 -10.294 -8.050 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.612 -12.002 -8.726 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.142 -9.772 -10.202 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.576 -10.559 -10.830 1.00 0.00 H new ATOM 503 N VAL A 33 -3.721 -12.633 -9.995 1.00 0.00 N ATOM 504 CA VAL A 33 -2.971 -13.561 -10.832 1.00 0.00 C ATOM 505 C VAL A 33 -3.164 -14.994 -10.344 1.00 0.00 C ATOM 506 O VAL A 33 -2.916 -15.947 -11.079 1.00 0.00 O ATOM 507 CB VAL A 33 -1.480 -13.209 -10.809 1.00 0.00 C ATOM 508 CG1 VAL A 33 -0.696 -14.233 -11.635 1.00 0.00 C ATOM 509 CG2 VAL A 33 -1.276 -11.817 -11.409 1.00 0.00 C ATOM 0 H VAL A 33 -3.147 -12.059 -9.377 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.344 -13.480 -11.853 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.123 -13.222 -9.779 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.364 -13.980 -11.617 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.839 -15.228 -11.212 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.054 -14.221 -12.664 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.215 -11.566 -11.393 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.636 -11.808 -12.438 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.831 -11.084 -10.824 1.00 0.00 H new ATOM 519 N LEU A 34 -3.607 -15.139 -9.098 1.00 0.00 N ATOM 520 CA LEU A 34 -3.824 -16.465 -8.526 1.00 0.00 C ATOM 521 C LEU A 34 -5.301 -16.825 -8.532 1.00 0.00 C ATOM 522 O LEU A 34 -5.702 -17.859 -9.067 1.00 0.00 O ATOM 523 CB LEU A 34 -3.297 -16.507 -7.091 1.00 0.00 C ATOM 524 CG LEU A 34 -1.767 -16.548 -7.104 1.00 0.00 C ATOM 525 CD1 LEU A 34 -1.211 -15.284 -7.759 1.00 0.00 C ATOM 526 CD2 LEU A 34 -1.266 -16.629 -5.668 1.00 0.00 C ATOM 0 H LEU A 34 -3.821 -14.364 -8.471 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.286 -17.190 -9.137 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.642 -15.632 -6.541 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.689 -17.383 -6.575 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.434 -17.417 -7.671 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.122 -15.325 -7.762 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.575 -15.215 -8.784 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.540 -14.409 -7.198 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.176 -16.659 -5.664 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.607 -15.755 -5.114 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.655 -17.532 -5.197 1.00 0.00 H new ATOM 538 N PHE A 35 -6.095 -15.968 -7.926 1.00 0.00 N ATOM 539 CA PHE A 35 -7.538 -16.194 -7.848 1.00 0.00 C ATOM 540 C PHE A 35 -8.225 -15.799 -9.149 1.00 0.00 C ATOM 541 O PHE A 35 -9.407 -15.447 -9.161 1.00 0.00 O ATOM 542 CB PHE A 35 -8.135 -15.382 -6.712 1.00 0.00 C ATOM 543 CG PHE A 35 -7.839 -16.057 -5.397 1.00 0.00 C ATOM 544 CD1 PHE A 35 -6.560 -15.954 -4.835 1.00 0.00 C ATOM 545 CD2 PHE A 35 -8.834 -16.791 -4.741 1.00 0.00 C ATOM 546 CE1 PHE A 35 -6.278 -16.586 -3.618 1.00 0.00 C ATOM 547 CE2 PHE A 35 -8.554 -17.422 -3.523 1.00 0.00 C ATOM 548 CZ PHE A 35 -7.275 -17.319 -2.961 1.00 0.00 C ATOM 0 H PHE A 35 -5.775 -15.109 -7.479 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.698 -17.257 -7.669 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.721 -14.374 -6.716 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -9.212 -15.285 -6.848 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.792 -15.387 -5.340 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -9.820 -16.871 -5.175 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.291 -16.508 -3.185 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.323 -17.987 -3.017 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.057 -17.805 -2.021 1.00 0.00 H new ATOM 558 N ILE A 36 -7.478 -15.864 -10.237 1.00 0.00 N ATOM 559 CA ILE A 36 -8.007 -15.522 -11.555 1.00 0.00 C ATOM 560 C ILE A 36 -9.435 -16.025 -11.701 1.00 0.00 C ATOM 561 O ILE A 36 -10.389 -15.344 -11.326 1.00 0.00 O ATOM 562 CB ILE A 36 -7.134 -16.140 -12.654 1.00 0.00 C ATOM 563 CG1 ILE A 36 -5.738 -15.513 -12.608 1.00 0.00 C ATOM 564 CG2 ILE A 36 -7.763 -15.869 -14.022 1.00 0.00 C ATOM 565 CD1 ILE A 36 -4.776 -16.312 -13.495 1.00 0.00 C ATOM 0 H ILE A 36 -6.499 -16.151 -10.238 1.00 0.00 H new ATOM 0 HA ILE A 36 -7.999 -14.437 -11.656 1.00 0.00 H new ATOM 0 HB ILE A 36 -7.059 -17.216 -12.494 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -5.784 -14.478 -12.947 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.371 -15.497 -11.582 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -7.141 -16.309 -14.802 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.758 -16.311 -14.059 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -7.838 -14.793 -14.181 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.785 -15.859 -13.457 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.720 -17.340 -13.137 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -5.138 -16.305 -14.523 1.00 0.00 H new ATOM 577 N ALA A 37 -9.571 -17.223 -12.244 1.00 0.00 N ATOM 578 CA ALA A 37 -10.887 -17.820 -12.436 1.00 0.00 C ATOM 579 C ALA A 37 -11.176 -18.857 -11.349 1.00 0.00 C ATOM 580 O ALA A 37 -10.261 -19.337 -10.681 1.00 0.00 O ATOM 581 CB ALA A 37 -10.973 -18.484 -13.812 1.00 0.00 C ATOM 0 H ALA A 37 -8.792 -17.801 -12.559 1.00 0.00 H new ATOM 0 HA ALA A 37 -11.631 -17.026 -12.372 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -11.961 -18.926 -13.942 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -10.805 -17.737 -14.588 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.215 -19.263 -13.888 1.00 0.00 H new ATOM 587 N PRO A 38 -12.427 -19.210 -11.166 1.00 0.00 N ATOM 588 CA PRO A 38 -12.840 -20.214 -10.146 1.00 0.00 C ATOM 589 C PRO A 38 -11.873 -21.391 -10.068 1.00 0.00 C ATOM 590 O PRO A 38 -11.325 -21.826 -11.083 1.00 0.00 O ATOM 591 CB PRO A 38 -14.215 -20.672 -10.633 1.00 0.00 C ATOM 592 CG PRO A 38 -14.770 -19.531 -11.427 1.00 0.00 C ATOM 593 CD PRO A 38 -13.585 -18.689 -11.917 1.00 0.00 C ATOM 0 HA PRO A 38 -12.853 -19.794 -9.140 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -14.133 -21.570 -11.245 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -14.865 -20.916 -9.793 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -15.353 -19.899 -12.271 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -15.441 -18.929 -10.815 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -13.441 -18.794 -12.992 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -13.742 -17.629 -11.719 1.00 0.00 H new ATOM 601 N ARG A 39 -11.670 -21.907 -8.861 1.00 0.00 N ATOM 602 CA ARG A 39 -10.769 -23.038 -8.664 1.00 0.00 C ATOM 603 C ARG A 39 -11.428 -24.329 -9.131 1.00 0.00 C ATOM 604 O ARG A 39 -12.653 -24.453 -9.107 1.00 0.00 O ATOM 605 CB ARG A 39 -10.399 -23.159 -7.185 1.00 0.00 C ATOM 606 CG ARG A 39 -11.660 -23.415 -6.353 1.00 0.00 C ATOM 607 CD ARG A 39 -11.305 -23.405 -4.864 1.00 0.00 C ATOM 608 NE ARG A 39 -11.963 -22.287 -4.195 1.00 0.00 N ATOM 609 CZ ARG A 39 -11.406 -21.080 -4.165 1.00 0.00 C ATOM 610 NH1 ARG A 39 -10.253 -20.878 -4.740 1.00 0.00 N ATOM 611 NH2 ARG A 39 -12.016 -20.097 -3.560 1.00 0.00 N ATOM 0 H ARG A 39 -12.113 -21.564 -8.009 1.00 0.00 H new ATOM 0 HA ARG A 39 -9.866 -22.868 -9.251 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.688 -23.973 -7.044 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.909 -22.246 -6.848 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -12.408 -22.651 -6.564 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -12.099 -24.375 -6.626 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -11.611 -24.344 -4.404 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -10.225 -23.327 -4.741 1.00 0.00 H new ATOM 0 HE ARG A 39 -12.865 -22.434 -3.743 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.778 -21.646 -5.213 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.827 -19.952 -4.716 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -12.918 -20.256 -3.111 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -11.590 -19.170 -3.536 1.00 0.00 H new ATOM 625 N GLU A 40 -10.606 -25.285 -9.554 1.00 0.00 N ATOM 626 CA GLU A 40 -11.116 -26.568 -10.027 1.00 0.00 C ATOM 627 C GLU A 40 -10.687 -27.699 -9.095 1.00 0.00 C ATOM 628 O GLU A 40 -9.759 -27.540 -8.301 1.00 0.00 O ATOM 629 CB GLU A 40 -10.597 -26.848 -11.440 1.00 0.00 C ATOM 630 CG GLU A 40 -9.584 -25.774 -11.842 1.00 0.00 C ATOM 631 CD GLU A 40 -8.954 -26.123 -13.187 1.00 0.00 C ATOM 632 OE1 GLU A 40 -9.621 -26.757 -13.987 1.00 0.00 O ATOM 633 OE2 GLU A 40 -7.810 -25.754 -13.392 1.00 0.00 O ATOM 0 H GLU A 40 -9.590 -25.197 -9.579 1.00 0.00 H new ATOM 0 HA GLU A 40 -12.205 -26.518 -10.040 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -10.131 -27.833 -11.478 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -11.427 -26.861 -12.146 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -10.077 -24.804 -11.903 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.809 -25.691 -11.080 1.00 0.00 H new ATOM 640 N PRO A 41 -11.338 -28.832 -9.182 1.00 0.00 N ATOM 641 CA PRO A 41 -11.011 -30.014 -8.337 1.00 0.00 C ATOM 642 C PRO A 41 -9.503 -30.213 -8.183 1.00 0.00 C ATOM 643 O PRO A 41 -8.744 -30.038 -9.138 1.00 0.00 O ATOM 644 CB PRO A 41 -11.635 -31.182 -9.100 1.00 0.00 C ATOM 645 CG PRO A 41 -12.766 -30.598 -9.887 1.00 0.00 C ATOM 646 CD PRO A 41 -12.460 -29.111 -10.095 1.00 0.00 C ATOM 0 HA PRO A 41 -11.388 -29.908 -7.320 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -10.905 -31.655 -9.757 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -11.992 -31.951 -8.415 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -12.869 -31.106 -10.846 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -13.709 -30.725 -9.356 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -12.190 -28.903 -11.130 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -13.326 -28.491 -9.861 1.00 0.00 H new ATOM 654 N GLY A 42 -9.079 -30.582 -6.979 1.00 0.00 N ATOM 655 CA GLY A 42 -7.662 -30.805 -6.713 1.00 0.00 C ATOM 656 C GLY A 42 -7.065 -29.637 -5.936 1.00 0.00 C ATOM 657 O GLY A 42 -6.216 -29.827 -5.063 1.00 0.00 O ATOM 0 H GLY A 42 -9.691 -30.732 -6.177 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.535 -31.727 -6.146 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.127 -30.933 -7.654 1.00 0.00 H new ATOM 661 N ALA A 43 -7.512 -28.428 -6.257 1.00 0.00 N ATOM 662 CA ALA A 43 -7.016 -27.235 -5.582 1.00 0.00 C ATOM 663 C ALA A 43 -7.103 -27.400 -4.068 1.00 0.00 C ATOM 664 O ALA A 43 -7.930 -28.159 -3.564 1.00 0.00 O ATOM 665 CB ALA A 43 -7.830 -26.013 -6.011 1.00 0.00 C ATOM 0 H ALA A 43 -8.213 -28.249 -6.976 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.972 -27.092 -5.862 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.452 -25.127 -5.501 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.742 -25.877 -7.089 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.877 -26.163 -5.749 1.00 0.00 H new ATOM 671 N VAL A 44 -6.246 -26.683 -3.349 1.00 0.00 N ATOM 672 CA VAL A 44 -6.235 -26.757 -1.893 1.00 0.00 C ATOM 673 C VAL A 44 -7.120 -25.668 -1.294 1.00 0.00 C ATOM 674 O VAL A 44 -6.870 -24.478 -1.484 1.00 0.00 O ATOM 675 CB VAL A 44 -4.806 -26.599 -1.371 1.00 0.00 C ATOM 676 CG1 VAL A 44 -4.821 -26.527 0.156 1.00 0.00 C ATOM 677 CG2 VAL A 44 -3.967 -27.801 -1.814 1.00 0.00 C ATOM 0 H VAL A 44 -5.554 -26.048 -3.748 1.00 0.00 H new ATOM 0 HA VAL A 44 -6.624 -27.731 -1.596 1.00 0.00 H new ATOM 0 HB VAL A 44 -4.374 -25.682 -1.772 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -3.802 -26.414 0.525 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -5.418 -25.673 0.474 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -5.254 -27.443 0.559 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -2.948 -27.690 -1.443 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -4.402 -28.716 -1.412 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -3.953 -27.853 -2.903 1.00 0.00 H new ATOM 687 N SER A 45 -8.154 -26.085 -0.571 1.00 0.00 N ATOM 688 CA SER A 45 -9.071 -25.135 0.051 1.00 0.00 C ATOM 689 C SER A 45 -8.391 -24.416 1.210 1.00 0.00 C ATOM 690 O SER A 45 -7.426 -24.918 1.785 1.00 0.00 O ATOM 691 CB SER A 45 -10.312 -25.867 0.561 1.00 0.00 C ATOM 692 OG SER A 45 -11.475 -25.162 0.148 1.00 0.00 O ATOM 0 H SER A 45 -8.378 -27.066 -0.402 1.00 0.00 H new ATOM 0 HA SER A 45 -9.365 -24.398 -0.697 1.00 0.00 H new ATOM 0 HB2 SER A 45 -10.333 -26.885 0.173 1.00 0.00 H new ATOM 0 HB3 SER A 45 -10.284 -25.941 1.648 1.00 0.00 H new ATOM 0 HG SER A 45 -12.273 -25.629 0.472 1.00 0.00 H new ATOM 698 N TYR A 46 -8.901 -23.235 1.546 1.00 0.00 N ATOM 699 CA TYR A 46 -8.334 -22.454 2.641 1.00 0.00 C ATOM 700 C TYR A 46 -8.660 -23.098 3.984 1.00 0.00 C ATOM 701 O TYR A 46 -9.614 -23.856 4.039 1.00 0.00 O ATOM 702 CB TYR A 46 -8.891 -21.030 2.606 1.00 0.00 C ATOM 703 CG TYR A 46 -7.971 -20.111 3.377 1.00 0.00 C ATOM 704 CD1 TYR A 46 -6.871 -19.527 2.739 1.00 0.00 C ATOM 705 CD2 TYR A 46 -8.220 -19.846 4.729 1.00 0.00 C ATOM 706 CE1 TYR A 46 -6.019 -18.675 3.453 1.00 0.00 C ATOM 707 CE2 TYR A 46 -7.368 -18.994 5.443 1.00 0.00 C ATOM 708 CZ TYR A 46 -6.268 -18.410 4.804 1.00 0.00 C ATOM 709 OH TYR A 46 -5.427 -17.570 5.509 1.00 0.00 O ATOM 710 OXT TYR A 46 -7.949 -22.825 4.938 1.00 0.00 O ATOM 0 H TYR A 46 -9.698 -22.801 1.081 1.00 0.00 H new ATOM 0 HA TYR A 46 -7.251 -22.424 2.520 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -8.983 -20.689 1.575 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -9.891 -21.008 3.039 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -6.679 -19.733 1.696 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -9.068 -20.298 5.221 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -5.170 -18.223 2.961 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -7.560 -18.788 6.486 1.00 0.00 H new ATOM 0 HH TYR A 46 -5.742 -17.492 6.434 1.00 0.00 H new TER 720 TYR A 46