USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=13 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+ -173:sc= -0.215 (180deg=-0.304) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 159:sc= -0.0874 (180deg=-0.709) USER MOD Single : A 9 THR OG1 : rot 80:sc= 0.22 USER MOD Single : A 11 THR OG1 : rot 90:sc= 1.2 USER MOD Single : A 20 SER OG : rot -20:sc= 0.812 USER MOD Single : A 24 THR OG1 : rot 76:sc=0.000361 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 79:sc= 0.087 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.0407 F(o=-1.5!,f=-0.041) USER MOD Single : A 30 LYS NZ :NH3+ -156:sc= -0.102 (180deg=-0.646) 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 1.073 31.390 11.112 1.00 0.00 N ATOM 2 CA ALA A 1 1.974 30.236 10.835 1.00 0.00 C ATOM 3 C ALA A 1 1.209 28.934 11.056 1.00 0.00 C ATOM 4 O ALA A 1 1.692 27.854 10.714 1.00 0.00 O ATOM 5 CB ALA A 1 3.182 30.297 11.770 1.00 0.00 C ATOM 0 H1 ALA A 1 1.552 32.275 10.849 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.200 31.290 10.556 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.837 31.411 12.125 1.00 0.00 H new ATOM 0 HA ALA A 1 2.320 30.278 9.802 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.842 29.453 11.568 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.723 31.228 11.605 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.843 30.253 12.805 1.00 0.00 H new ATOM 11 N SER A 2 0.014 29.044 11.627 1.00 0.00 N ATOM 12 CA SER A 2 -0.809 27.871 11.888 1.00 0.00 C ATOM 13 C SER A 2 -1.301 27.260 10.579 1.00 0.00 C ATOM 14 O SER A 2 -1.329 26.040 10.423 1.00 0.00 O ATOM 15 CB SER A 2 -2.007 28.255 12.756 1.00 0.00 C ATOM 16 OG SER A 2 -3.172 27.604 12.264 1.00 0.00 O ATOM 0 H SER A 2 -0.403 29.929 11.916 1.00 0.00 H new ATOM 0 HA SER A 2 -0.202 27.135 12.414 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.827 27.969 13.792 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.148 29.336 12.744 1.00 0.00 H new ATOM 0 HG SER A 2 -3.942 27.847 12.820 1.00 0.00 H new ATOM 22 N LYS A 3 -1.686 28.119 9.639 1.00 0.00 N ATOM 23 CA LYS A 3 -2.173 27.654 8.346 1.00 0.00 C ATOM 24 C LYS A 3 -1.067 26.922 7.594 1.00 0.00 C ATOM 25 O LYS A 3 -1.334 26.011 6.808 1.00 0.00 O ATOM 26 CB LYS A 3 -2.666 28.842 7.515 1.00 0.00 C ATOM 27 CG LYS A 3 -1.474 29.706 7.105 1.00 0.00 C ATOM 28 CD LYS A 3 -1.956 31.125 6.792 1.00 0.00 C ATOM 29 CE LYS A 3 -0.762 31.992 6.391 1.00 0.00 C ATOM 30 NZ LYS A 3 -0.088 31.394 5.205 1.00 0.00 N ATOM 0 H LYS A 3 -1.670 29.133 9.748 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.000 26.964 8.513 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.193 28.487 6.629 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.376 29.434 8.092 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.736 29.730 7.906 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.983 29.276 6.232 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.689 31.102 5.986 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.453 31.552 7.663 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.095 33.004 6.161 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.060 32.069 7.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.473 32.123 4.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.539 30.624 5.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.804 31.017 4.552 1.00 0.00 H new ATOM 44 N GLU A 4 0.174 27.318 7.843 1.00 0.00 N ATOM 45 CA GLU A 4 1.311 26.682 7.190 1.00 0.00 C ATOM 46 C GLU A 4 1.521 25.273 7.738 1.00 0.00 C ATOM 47 O GLU A 4 1.652 24.314 6.976 1.00 0.00 O ATOM 48 CB GLU A 4 2.579 27.511 7.420 1.00 0.00 C ATOM 49 CG GLU A 4 3.673 27.059 6.449 1.00 0.00 C ATOM 50 CD GLU A 4 3.915 28.138 5.400 1.00 0.00 C ATOM 51 OE1 GLU A 4 2.980 28.463 4.686 1.00 0.00 O ATOM 52 OE2 GLU A 4 5.031 28.624 5.325 1.00 0.00 O ATOM 0 H GLU A 4 0.418 28.070 8.487 1.00 0.00 H new ATOM 0 HA GLU A 4 1.105 26.621 6.121 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.365 28.570 7.274 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.921 27.394 8.448 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.595 26.857 6.995 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.379 26.128 5.964 1.00 0.00 H new ATOM 59 N LEU A 5 1.552 25.156 9.063 1.00 0.00 N ATOM 60 CA LEU A 5 1.746 23.859 9.701 1.00 0.00 C ATOM 61 C LEU A 5 0.661 22.880 9.265 1.00 0.00 C ATOM 62 O LEU A 5 0.913 21.682 9.128 1.00 0.00 O ATOM 63 CB LEU A 5 1.710 24.015 11.222 1.00 0.00 C ATOM 64 CG LEU A 5 2.878 24.895 11.674 1.00 0.00 C ATOM 65 CD1 LEU A 5 2.498 25.633 12.961 1.00 0.00 C ATOM 66 CD2 LEU A 5 4.107 24.018 11.936 1.00 0.00 C ATOM 0 H LEU A 5 1.446 25.937 9.710 1.00 0.00 H new ATOM 0 HA LEU A 5 2.717 23.468 9.398 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.764 24.461 11.530 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.772 23.037 11.700 1.00 0.00 H new ATOM 0 HG LEU A 5 3.106 25.621 10.893 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.331 26.259 13.281 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.624 26.258 12.778 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.268 24.908 13.742 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.939 24.644 12.258 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.876 23.292 12.716 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.381 23.493 11.021 1.00 0.00 H new ATOM 78 N GLU A 6 -0.544 23.397 9.049 1.00 0.00 N ATOM 79 CA GLU A 6 -1.661 22.556 8.631 1.00 0.00 C ATOM 80 C GLU A 6 -1.474 22.096 7.190 1.00 0.00 C ATOM 81 O GLU A 6 -1.842 20.976 6.833 1.00 0.00 O ATOM 82 CB GLU A 6 -2.973 23.330 8.761 1.00 0.00 C ATOM 83 CG GLU A 6 -4.035 22.429 9.395 1.00 0.00 C ATOM 84 CD GLU A 6 -3.754 22.260 10.883 1.00 0.00 C ATOM 85 OE1 GLU A 6 -2.866 22.933 11.380 1.00 0.00 O ATOM 86 OE2 GLU A 6 -4.431 21.458 11.506 1.00 0.00 O ATOM 0 H GLU A 6 -0.772 24.386 9.155 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.695 21.678 9.276 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.824 24.220 9.372 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.307 23.669 7.780 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.025 22.862 9.250 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.038 21.456 8.904 1.00 0.00 H new ATOM 93 N LEU A 7 -0.897 22.965 6.366 1.00 0.00 N ATOM 94 CA LEU A 7 -0.662 22.636 4.964 1.00 0.00 C ATOM 95 C LEU A 7 0.313 21.468 4.848 1.00 0.00 C ATOM 96 O LEU A 7 0.119 20.563 4.036 1.00 0.00 O ATOM 97 CB LEU A 7 -0.095 23.851 4.228 1.00 0.00 C ATOM 98 CG LEU A 7 -0.179 23.619 2.720 1.00 0.00 C ATOM 99 CD1 LEU A 7 -1.322 24.454 2.139 1.00 0.00 C ATOM 100 CD2 LEU A 7 1.139 24.038 2.066 1.00 0.00 C ATOM 0 H LEU A 7 -0.585 23.896 6.642 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.612 22.351 4.512 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.653 24.747 4.500 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.941 24.018 4.524 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.363 22.563 2.525 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.383 24.289 1.063 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.262 24.158 2.605 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.137 25.510 2.334 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.080 23.873 0.990 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.322 25.095 2.261 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.955 23.446 2.480 1.00 0.00 H new ATOM 112 N ILE A 8 1.355 21.490 5.673 1.00 0.00 N ATOM 113 CA ILE A 8 2.346 20.421 5.661 1.00 0.00 C ATOM 114 C ILE A 8 1.724 19.105 6.117 1.00 0.00 C ATOM 115 O ILE A 8 1.901 18.069 5.475 1.00 0.00 O ATOM 116 CB ILE A 8 3.519 20.781 6.576 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.383 21.849 5.900 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.364 19.535 6.850 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.192 22.600 6.958 1.00 0.00 C ATOM 0 H ILE A 8 1.534 22.229 6.352 1.00 0.00 H new ATOM 0 HA ILE A 8 2.708 20.302 4.640 1.00 0.00 H new ATOM 0 HB ILE A 8 3.135 21.167 7.520 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.054 21.385 5.177 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.752 22.546 5.348 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.198 19.797 7.502 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.748 18.777 7.335 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.749 19.142 5.909 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.806 23.360 6.475 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.513 23.078 7.664 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.834 21.899 7.490 1.00 0.00 H new ATOM 131 N THR A 9 0.999 19.154 7.230 1.00 0.00 N ATOM 132 CA THR A 9 0.354 17.961 7.762 1.00 0.00 C ATOM 133 C THR A 9 -0.576 17.349 6.719 1.00 0.00 C ATOM 134 O THR A 9 -0.601 16.133 6.530 1.00 0.00 O ATOM 135 CB THR A 9 -0.445 18.315 9.017 1.00 0.00 C ATOM 136 OG1 THR A 9 0.444 18.748 10.037 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.217 17.086 9.498 1.00 0.00 C ATOM 0 H THR A 9 0.845 20.001 7.777 1.00 0.00 H new ATOM 0 HA THR A 9 1.125 17.234 8.017 1.00 0.00 H new ATOM 0 HB THR A 9 -1.149 19.114 8.785 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.691 19.684 9.881 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.786 17.341 10.392 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.900 16.756 8.715 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.516 16.284 9.730 1.00 0.00 H new ATOM 145 N LEU A 10 -1.343 18.200 6.047 1.00 0.00 N ATOM 146 CA LEU A 10 -2.273 17.729 5.030 1.00 0.00 C ATOM 147 C LEU A 10 -1.526 17.087 3.868 1.00 0.00 C ATOM 148 O LEU A 10 -1.948 16.055 3.343 1.00 0.00 O ATOM 149 CB LEU A 10 -3.118 18.900 4.513 1.00 0.00 C ATOM 150 CG LEU A 10 -4.543 18.793 5.063 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.223 17.546 4.492 1.00 0.00 C ATOM 152 CD2 LEU A 10 -4.491 18.694 6.591 1.00 0.00 C ATOM 0 H LEU A 10 -1.339 19.210 6.187 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.923 16.980 5.482 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.671 19.846 4.818 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.137 18.893 3.423 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.111 19.677 4.773 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.237 17.472 4.885 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.259 17.617 3.405 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.657 16.660 4.779 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.504 18.618 6.985 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.922 17.810 6.879 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.010 19.584 6.997 1.00 0.00 H new ATOM 164 N THR A 11 -0.420 17.702 3.472 1.00 0.00 N ATOM 165 CA THR A 11 0.378 17.177 2.372 1.00 0.00 C ATOM 166 C THR A 11 0.871 15.770 2.693 1.00 0.00 C ATOM 167 O THR A 11 0.782 14.869 1.863 1.00 0.00 O ATOM 168 CB THR A 11 1.578 18.093 2.115 1.00 0.00 C ATOM 169 OG1 THR A 11 1.117 19.408 1.840 1.00 0.00 O ATOM 170 CG2 THR A 11 2.379 17.571 0.920 1.00 0.00 C ATOM 0 H THR A 11 -0.057 18.558 3.892 1.00 0.00 H new ATOM 0 HA THR A 11 -0.247 17.137 1.480 1.00 0.00 H new ATOM 0 HB THR A 11 2.218 18.108 2.997 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.042 19.910 2.678 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.232 18.225 0.740 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.734 16.562 1.132 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.743 17.553 0.035 1.00 0.00 H new ATOM 178 N VAL A 12 1.400 15.594 3.898 1.00 0.00 N ATOM 179 CA VAL A 12 1.916 14.294 4.309 1.00 0.00 C ATOM 180 C VAL A 12 0.806 13.247 4.311 1.00 0.00 C ATOM 181 O VAL A 12 1.037 12.083 4.007 1.00 0.00 O ATOM 182 CB VAL A 12 2.526 14.393 5.709 1.00 0.00 C ATOM 183 CG1 VAL A 12 3.004 13.012 6.160 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.716 15.356 5.680 1.00 0.00 C ATOM 0 H VAL A 12 1.483 16.328 4.602 1.00 0.00 H new ATOM 0 HA VAL A 12 2.683 13.990 3.597 1.00 0.00 H new ATOM 0 HB VAL A 12 1.773 14.762 6.405 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.438 13.085 7.157 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.159 12.324 6.181 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.756 12.642 5.463 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.151 15.427 6.677 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.467 14.986 4.982 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.379 16.342 5.360 1.00 0.00 H new ATOM 194 N GLY A 13 -0.401 13.674 4.648 1.00 0.00 N ATOM 195 CA GLY A 13 -1.543 12.765 4.689 1.00 0.00 C ATOM 196 C GLY A 13 -1.920 12.301 3.289 1.00 0.00 C ATOM 197 O GLY A 13 -2.174 11.120 3.062 1.00 0.00 O ATOM 0 H GLY A 13 -0.618 14.639 4.897 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.303 11.902 5.310 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.394 13.265 5.152 1.00 0.00 H new ATOM 201 N PHE A 14 -1.936 13.236 2.349 1.00 0.00 N ATOM 202 CA PHE A 14 -2.267 12.918 0.967 1.00 0.00 C ATOM 203 C PHE A 14 -1.134 12.128 0.324 1.00 0.00 C ATOM 204 O PHE A 14 -1.365 11.287 -0.546 1.00 0.00 O ATOM 205 CB PHE A 14 -2.516 14.203 0.173 1.00 0.00 C ATOM 206 CG PHE A 14 -2.899 13.850 -1.247 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.228 13.533 -1.555 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.926 13.841 -2.251 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.583 13.208 -2.869 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.281 13.516 -3.567 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.609 13.198 -3.875 1.00 0.00 C ATOM 0 H PHE A 14 -1.724 14.219 2.518 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.174 12.313 0.958 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.310 14.785 0.641 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.621 14.825 0.176 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.979 13.539 -0.779 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.901 14.084 -2.012 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.608 12.965 -3.107 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.530 13.511 -4.343 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.882 12.945 -4.889 1.00 0.00 H new ATOM 221 N GLY A 15 0.091 12.403 0.765 1.00 0.00 N ATOM 222 CA GLY A 15 1.258 11.705 0.226 1.00 0.00 C ATOM 223 C GLY A 15 1.299 10.265 0.722 1.00 0.00 C ATOM 224 O GLY A 15 1.667 9.352 -0.019 1.00 0.00 O ATOM 0 H GLY A 15 0.302 13.095 1.485 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.226 11.719 -0.863 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.169 12.224 0.525 1.00 0.00 H new ATOM 228 N ILE A 16 0.908 10.067 1.978 1.00 0.00 N ATOM 229 CA ILE A 16 0.896 8.726 2.559 1.00 0.00 C ATOM 230 C ILE A 16 -0.185 7.875 1.903 1.00 0.00 C ATOM 231 O ILE A 16 -0.006 6.674 1.697 1.00 0.00 O ATOM 232 CB ILE A 16 0.645 8.811 4.063 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.887 9.382 4.753 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.355 7.414 4.614 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.492 9.949 6.118 1.00 0.00 C ATOM 0 H ILE A 16 0.599 10.808 2.607 1.00 0.00 H new ATOM 0 HA ILE A 16 1.866 8.261 2.383 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.210 9.460 4.252 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.640 8.603 4.874 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.332 10.163 4.137 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.176 7.476 5.687 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.527 7.005 4.122 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.209 6.764 4.426 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.374 10.356 6.612 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.754 10.740 5.984 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.066 9.156 6.732 1.00 0.00 H new ATOM 247 N LEU A 17 -1.304 8.508 1.571 1.00 0.00 N ATOM 248 CA LEU A 17 -2.404 7.798 0.928 1.00 0.00 C ATOM 249 C LEU A 17 -1.990 7.304 -0.452 1.00 0.00 C ATOM 250 O LEU A 17 -2.234 6.149 -0.805 1.00 0.00 O ATOM 251 CB LEU A 17 -3.620 8.723 0.799 1.00 0.00 C ATOM 252 CG LEU A 17 -4.722 8.272 1.761 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.207 6.874 1.369 1.00 0.00 C ATOM 254 CD2 LEU A 17 -4.165 8.239 3.189 1.00 0.00 C ATOM 0 H LEU A 17 -1.473 9.501 1.734 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.665 6.938 1.545 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.331 9.751 1.019 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.991 8.709 -0.226 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.558 8.970 1.710 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.991 6.555 2.055 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.601 6.897 0.353 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.374 6.173 1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.947 7.918 3.877 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.330 7.540 3.238 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.822 9.235 3.469 1.00 0.00 H new ATOM 266 N ILE A 18 -1.354 8.176 -1.220 1.00 0.00 N ATOM 267 CA ILE A 18 -0.899 7.810 -2.553 1.00 0.00 C ATOM 268 C ILE A 18 0.110 6.671 -2.482 1.00 0.00 C ATOM 269 O ILE A 18 0.088 5.761 -3.309 1.00 0.00 O ATOM 270 CB ILE A 18 -0.258 9.019 -3.239 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.346 10.028 -3.623 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.489 8.563 -4.495 1.00 0.00 C ATOM 273 CD1 ILE A 18 -1.908 9.686 -5.009 1.00 0.00 C ATOM 0 H ILE A 18 -1.142 9.135 -0.946 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.762 7.480 -3.131 1.00 0.00 H new ATOM 0 HB ILE A 18 0.446 9.491 -2.554 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.146 10.013 -2.883 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.934 11.037 -3.627 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.944 9.426 -4.981 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.266 7.851 -4.218 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.211 8.087 -5.182 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.681 10.407 -5.276 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.106 9.724 -5.746 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.337 8.684 -4.991 1.00 0.00 H new ATOM 285 N PHE A 19 0.992 6.730 -1.492 1.00 0.00 N ATOM 286 CA PHE A 19 2.008 5.698 -1.326 1.00 0.00 C ATOM 287 C PHE A 19 1.358 4.341 -1.067 1.00 0.00 C ATOM 288 O PHE A 19 1.727 3.335 -1.678 1.00 0.00 O ATOM 289 CB PHE A 19 2.927 6.056 -0.158 1.00 0.00 C ATOM 290 CG PHE A 19 3.967 4.973 0.016 1.00 0.00 C ATOM 291 CD1 PHE A 19 3.689 3.859 0.815 1.00 0.00 C ATOM 292 CD2 PHE A 19 5.207 5.084 -0.625 1.00 0.00 C ATOM 293 CE1 PHE A 19 4.652 2.855 0.977 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.170 4.081 -0.463 1.00 0.00 C ATOM 295 CZ PHE A 19 5.892 2.966 0.337 1.00 0.00 C ATOM 0 H PHE A 19 1.025 7.475 -0.797 1.00 0.00 H new ATOM 0 HA PHE A 19 2.592 5.638 -2.244 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.412 7.014 -0.344 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.344 6.166 0.757 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.731 3.773 1.307 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.420 5.943 -1.244 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.438 1.996 1.595 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.127 4.167 -0.955 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.634 2.191 0.460 1.00 0.00 H new ATOM 305 N SER A 20 0.386 4.321 -0.161 1.00 0.00 N ATOM 306 CA SER A 20 -0.310 3.083 0.166 1.00 0.00 C ATOM 307 C SER A 20 -1.105 2.581 -1.034 1.00 0.00 C ATOM 308 O SER A 20 -1.127 1.382 -1.313 1.00 0.00 O ATOM 309 CB SER A 20 -1.248 3.308 1.352 1.00 0.00 C ATOM 310 OG SER A 20 -2.136 4.375 1.048 1.00 0.00 O ATOM 0 H SER A 20 0.065 5.140 0.355 1.00 0.00 H new ATOM 0 HA SER A 20 0.432 2.330 0.432 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.811 2.399 1.563 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.672 3.542 2.247 1.00 0.00 H new ATOM 0 HG SER A 20 -1.762 4.915 0.320 1.00 0.00 H new ATOM 316 N LEU A 21 -1.755 3.503 -1.741 1.00 0.00 N ATOM 317 CA LEU A 21 -2.539 3.141 -2.905 1.00 0.00 C ATOM 318 C LEU A 21 -1.682 2.371 -3.903 1.00 0.00 C ATOM 319 O LEU A 21 -2.128 1.385 -4.487 1.00 0.00 O ATOM 320 CB LEU A 21 -3.089 4.406 -3.570 1.00 0.00 C ATOM 321 CG LEU A 21 -3.961 4.019 -4.761 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.224 4.881 -4.776 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.181 4.241 -6.060 1.00 0.00 C ATOM 0 H LEU A 21 -1.751 4.500 -1.525 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.366 2.506 -2.587 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.672 4.983 -2.852 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.268 5.043 -3.899 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.239 2.969 -4.676 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.845 4.602 -5.628 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.783 4.724 -3.853 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.946 5.932 -4.858 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.804 3.964 -6.910 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.901 5.291 -6.141 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.281 3.625 -6.054 1.00 0.00 H new ATOM 335 N ILE A 22 -0.451 2.832 -4.097 1.00 0.00 N ATOM 336 CA ILE A 22 0.459 2.180 -5.033 1.00 0.00 C ATOM 337 C ILE A 22 0.789 0.768 -4.564 1.00 0.00 C ATOM 338 O ILE A 22 0.831 -0.169 -5.362 1.00 0.00 O ATOM 339 CB ILE A 22 1.750 2.992 -5.163 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.445 4.330 -5.839 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.762 2.214 -6.006 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.639 5.271 -5.672 1.00 0.00 C ATOM 0 H ILE A 22 -0.062 3.648 -3.623 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.032 2.123 -6.005 1.00 0.00 H new ATOM 0 HB ILE A 22 2.166 3.172 -4.172 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.236 4.175 -6.898 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.553 4.776 -5.400 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.681 2.793 -6.098 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.981 1.261 -5.524 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.347 2.033 -6.997 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.421 6.224 -6.154 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.827 5.435 -4.611 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.521 4.825 -6.132 1.00 0.00 H new ATOM 354 N VAL A 23 1.017 0.624 -3.263 1.00 0.00 N ATOM 355 CA VAL A 23 1.341 -0.680 -2.694 1.00 0.00 C ATOM 356 C VAL A 23 0.144 -1.621 -2.798 1.00 0.00 C ATOM 357 O VAL A 23 0.278 -2.769 -3.222 1.00 0.00 O ATOM 358 CB VAL A 23 1.745 -0.526 -1.227 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.898 -1.908 -0.591 1.00 0.00 C ATOM 360 CG2 VAL A 23 3.078 0.224 -1.144 1.00 0.00 C ATOM 0 H VAL A 23 0.984 1.387 -2.587 1.00 0.00 H new ATOM 0 HA VAL A 23 2.173 -1.104 -3.256 1.00 0.00 H new ATOM 0 HB VAL A 23 0.976 0.034 -0.695 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.186 -1.798 0.454 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.951 -2.443 -0.652 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.667 -2.470 -1.122 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.368 0.335 -0.099 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.845 -0.338 -1.676 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.970 1.209 -1.597 1.00 0.00 H new ATOM 370 N THR A 24 -1.024 -1.126 -2.407 1.00 0.00 N ATOM 371 CA THR A 24 -2.240 -1.931 -2.460 1.00 0.00 C ATOM 372 C THR A 24 -2.553 -2.331 -3.898 1.00 0.00 C ATOM 373 O THR A 24 -3.093 -3.409 -4.149 1.00 0.00 O ATOM 374 CB THR A 24 -3.416 -1.143 -1.878 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.220 -0.968 -0.482 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.717 -1.909 -2.120 1.00 0.00 C ATOM 0 H THR A 24 -1.156 -0.179 -2.052 1.00 0.00 H new ATOM 0 HA THR A 24 -2.083 -2.833 -1.869 1.00 0.00 H new ATOM 0 HB THR A 24 -3.477 -0.169 -2.363 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.545 -0.274 -0.331 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.553 -1.346 -1.705 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.866 -2.043 -3.191 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.660 -2.884 -1.637 1.00 0.00 H new ATOM 384 N TYR A 25 -2.210 -1.459 -4.837 1.00 0.00 N ATOM 385 CA TYR A 25 -2.461 -1.733 -6.249 1.00 0.00 C ATOM 386 C TYR A 25 -1.627 -2.919 -6.721 1.00 0.00 C ATOM 387 O TYR A 25 -2.145 -3.839 -7.358 1.00 0.00 O ATOM 388 CB TYR A 25 -2.121 -0.500 -7.089 1.00 0.00 C ATOM 389 CG TYR A 25 -2.413 -0.784 -8.542 1.00 0.00 C ATOM 390 CD1 TYR A 25 -3.681 -0.515 -9.067 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.414 -1.319 -9.366 1.00 0.00 C ATOM 392 CE1 TYR A 25 -3.953 -0.779 -10.415 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.685 -1.582 -10.714 1.00 0.00 C ATOM 394 CZ TYR A 25 -2.954 -1.312 -11.238 1.00 0.00 C ATOM 395 OH TYR A 25 -3.221 -1.573 -12.567 1.00 0.00 O ATOM 0 H TYR A 25 -1.761 -0.562 -4.651 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.517 -1.975 -6.371 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.705 0.356 -6.750 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.070 -0.239 -6.963 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.451 -0.103 -8.432 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.435 -1.528 -8.961 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.933 -0.572 -10.819 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.915 -1.993 -11.349 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.420 -1.939 -12.996 1.00 0.00 H new ATOM 405 N CYS A 26 -0.335 -2.886 -6.412 1.00 0.00 N ATOM 406 CA CYS A 26 0.564 -3.962 -6.814 1.00 0.00 C ATOM 407 C CYS A 26 0.150 -5.278 -6.166 1.00 0.00 C ATOM 408 O CYS A 26 0.313 -6.350 -6.752 1.00 0.00 O ATOM 409 CB CYS A 26 2.000 -3.621 -6.413 1.00 0.00 C ATOM 410 SG CYS A 26 2.591 -2.232 -7.410 1.00 0.00 S ATOM 0 H CYS A 26 0.111 -2.132 -5.889 1.00 0.00 H new ATOM 0 HA CYS A 26 0.507 -4.071 -7.897 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.042 -3.366 -5.354 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.645 -4.487 -6.559 1.00 0.00 H new ATOM 0 HG CYS A 26 2.110 -1.121 -6.935 1.00 0.00 H new ATOM 416 N ILE A 27 -0.389 -5.192 -4.955 1.00 0.00 N ATOM 417 CA ILE A 27 -0.826 -6.385 -4.239 1.00 0.00 C ATOM 418 C ILE A 27 -2.076 -6.973 -4.888 1.00 0.00 C ATOM 419 O ILE A 27 -2.177 -8.186 -5.075 1.00 0.00 O ATOM 420 CB ILE A 27 -1.122 -6.038 -2.779 1.00 0.00 C ATOM 421 CG1 ILE A 27 0.192 -5.764 -2.045 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.844 -7.210 -2.111 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.105 -5.124 -0.687 1.00 0.00 C ATOM 0 H ILE A 27 -0.533 -4.317 -4.452 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.027 -7.125 -4.282 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.755 -5.151 -2.737 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.745 -6.693 -1.908 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.822 -5.103 -2.640 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.055 -6.962 -1.071 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.780 -7.406 -2.634 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.212 -8.097 -2.152 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.831 -4.929 -0.164 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.640 -4.186 -0.836 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.718 -5.801 -0.092 1.00 0.00 H new ATOM 435 N ASN A 28 -3.022 -6.107 -5.231 1.00 0.00 N ATOM 436 CA ASN A 28 -4.260 -6.552 -5.859 1.00 0.00 C ATOM 437 C ASN A 28 -3.958 -7.389 -7.099 1.00 0.00 C ATOM 438 O ASN A 28 -4.559 -8.440 -7.314 1.00 0.00 O ATOM 439 CB ASN A 28 -5.111 -5.343 -6.251 1.00 0.00 C ATOM 440 CG ASN A 28 -5.867 -4.820 -5.035 1.00 0.00 C ATOM 441 OD1 ASN A 28 -5.531 -5.233 -3.843 1.00 0.00 O flip ATOM 442 ND2 ASN A 28 -6.786 -4.014 -5.174 1.00 0.00 N flip ATOM 0 H ASN A 28 -2.957 -5.099 -5.086 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.810 -7.165 -5.145 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.475 -4.558 -6.659 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.815 -5.623 -7.035 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.046 -3.693 -6.107 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.288 -3.667 -4.357 1.00 0.00 H new ATOM 449 N ALA A 29 -3.019 -6.916 -7.911 1.00 0.00 N ATOM 450 CA ALA A 29 -2.644 -7.634 -9.123 1.00 0.00 C ATOM 451 C ALA A 29 -1.992 -8.969 -8.777 1.00 0.00 C ATOM 452 O ALA A 29 -2.291 -9.993 -9.386 1.00 0.00 O ATOM 453 CB ALA A 29 -1.676 -6.790 -9.952 1.00 0.00 C ATOM 0 H ALA A 29 -2.508 -6.047 -7.754 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.547 -7.825 -9.703 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.401 -7.334 -10.856 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.155 -5.850 -10.226 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.780 -6.583 -9.366 1.00 0.00 H new ATOM 459 N LYS A 30 -1.097 -8.945 -7.797 1.00 0.00 N ATOM 460 CA LYS A 30 -0.404 -10.159 -7.379 1.00 0.00 C ATOM 461 C LYS A 30 -1.393 -11.177 -6.823 1.00 0.00 C ATOM 462 O LYS A 30 -1.136 -12.377 -6.847 1.00 0.00 O ATOM 463 CB LYS A 30 0.642 -9.824 -6.315 1.00 0.00 C ATOM 464 CG LYS A 30 1.717 -8.921 -6.922 1.00 0.00 C ATOM 465 CD LYS A 30 2.957 -9.753 -7.253 1.00 0.00 C ATOM 466 CE LYS A 30 3.989 -8.873 -7.960 1.00 0.00 C ATOM 467 NZ LYS A 30 3.430 -8.396 -9.257 1.00 0.00 N ATOM 0 H LYS A 30 -0.835 -8.106 -7.280 1.00 0.00 H new ATOM 0 HA LYS A 30 0.091 -10.590 -8.249 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.169 -9.326 -5.469 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.094 -10.740 -5.933 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.337 -8.441 -7.824 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.976 -8.126 -6.223 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.383 -10.169 -6.340 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.684 -10.594 -7.890 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.251 -8.023 -7.330 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.906 -9.436 -8.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.209 -8.161 -9.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.843 -9.144 -9.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.848 -7.549 -9.094 1.00 0.00 H new ATOM 481 N ALA A 31 -2.523 -10.688 -6.327 1.00 0.00 N ATOM 482 CA ALA A 31 -3.547 -11.565 -5.773 1.00 0.00 C ATOM 483 C ALA A 31 -4.517 -12.015 -6.860 1.00 0.00 C ATOM 484 O ALA A 31 -5.186 -13.039 -6.726 1.00 0.00 O ATOM 485 CB ALA A 31 -4.316 -10.841 -4.666 1.00 0.00 C ATOM 0 H ALA A 31 -2.753 -9.695 -6.297 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.055 -12.444 -5.356 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.079 -11.505 -4.259 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.626 -10.551 -3.873 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.792 -9.950 -5.076 1.00 0.00 H new ATOM 491 N ASP A 32 -4.589 -11.237 -7.932 1.00 0.00 N ATOM 492 CA ASP A 32 -5.483 -11.554 -9.039 1.00 0.00 C ATOM 493 C ASP A 32 -4.827 -12.536 -10.003 1.00 0.00 C ATOM 494 O ASP A 32 -5.505 -13.207 -10.783 1.00 0.00 O ATOM 495 CB ASP A 32 -5.868 -10.277 -9.789 1.00 0.00 C ATOM 496 CG ASP A 32 -6.785 -9.420 -8.923 1.00 0.00 C ATOM 497 OD1 ASP A 32 -6.650 -9.480 -7.712 1.00 0.00 O ATOM 498 OD2 ASP A 32 -7.606 -8.713 -9.483 1.00 0.00 O ATOM 0 H ASP A 32 -4.042 -10.385 -8.059 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.380 -12.016 -8.628 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.972 -9.715 -10.051 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.369 -10.531 -10.723 1.00 0.00 H new ATOM 503 N VAL A 33 -3.506 -12.619 -9.939 1.00 0.00 N ATOM 504 CA VAL A 33 -2.760 -13.526 -10.804 1.00 0.00 C ATOM 505 C VAL A 33 -2.970 -14.971 -10.367 1.00 0.00 C ATOM 506 O VAL A 33 -2.828 -15.898 -11.165 1.00 0.00 O ATOM 507 CB VAL A 33 -1.270 -13.190 -10.763 1.00 0.00 C ATOM 508 CG1 VAL A 33 -0.500 -14.172 -11.645 1.00 0.00 C ATOM 509 CG2 VAL A 33 -1.057 -11.766 -11.283 1.00 0.00 C ATOM 0 H VAL A 33 -2.929 -12.072 -9.300 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.127 -13.406 -11.824 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.909 -13.264 -9.737 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.563 -13.932 -11.615 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.653 -15.187 -11.279 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.860 -14.099 -12.671 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.005 -11.523 -11.255 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.418 -11.695 -12.309 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.606 -11.064 -10.656 1.00 0.00 H new ATOM 519 N LEU A 34 -3.316 -15.155 -9.095 1.00 0.00 N ATOM 520 CA LEU A 34 -3.553 -16.493 -8.562 1.00 0.00 C ATOM 521 C LEU A 34 -5.042 -16.808 -8.541 1.00 0.00 C ATOM 522 O LEU A 34 -5.488 -17.807 -9.104 1.00 0.00 O ATOM 523 CB LEU A 34 -2.983 -16.604 -7.148 1.00 0.00 C ATOM 524 CG LEU A 34 -1.455 -16.664 -7.218 1.00 0.00 C ATOM 525 CD1 LEU A 34 -0.915 -15.371 -7.828 1.00 0.00 C ATOM 526 CD2 LEU A 34 -0.894 -16.831 -5.806 1.00 0.00 C ATOM 0 H LEU A 34 -3.438 -14.401 -8.419 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.053 -17.213 -9.210 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.297 -15.749 -6.549 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.371 -17.497 -6.657 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.153 -17.508 -7.838 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.173 -15.418 -7.876 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.318 -15.247 -8.833 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.215 -14.524 -7.210 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.194 -16.874 -5.850 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.199 -15.984 -5.191 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.277 -17.753 -5.369 1.00 0.00 H new ATOM 538 N PHE A 35 -5.802 -15.945 -7.894 1.00 0.00 N ATOM 539 CA PHE A 35 -7.250 -16.130 -7.806 1.00 0.00 C ATOM 540 C PHE A 35 -7.935 -15.675 -9.093 1.00 0.00 C ATOM 541 O PHE A 35 -9.084 -15.236 -9.086 1.00 0.00 O ATOM 542 CB PHE A 35 -7.812 -15.333 -6.635 1.00 0.00 C ATOM 543 CG PHE A 35 -7.543 -16.067 -5.341 1.00 0.00 C ATOM 544 CD1 PHE A 35 -8.402 -17.094 -4.929 1.00 0.00 C ATOM 545 CD2 PHE A 35 -6.434 -15.726 -4.559 1.00 0.00 C ATOM 546 CE1 PHE A 35 -8.150 -17.779 -3.734 1.00 0.00 C ATOM 547 CE2 PHE A 35 -6.183 -16.411 -3.363 1.00 0.00 C ATOM 548 CZ PHE A 35 -7.040 -17.438 -2.952 1.00 0.00 C ATOM 0 H PHE A 35 -5.450 -15.112 -7.422 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.444 -17.192 -7.655 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.356 -14.343 -6.604 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -8.884 -15.186 -6.764 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -9.258 -17.357 -5.533 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -5.771 -14.935 -4.877 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.812 -18.571 -3.416 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.328 -16.146 -2.758 1.00 0.00 H new ATOM 0 HZ PHE A 35 -6.845 -17.968 -2.031 1.00 0.00 H new ATOM 558 N ILE A 36 -7.217 -15.788 -10.196 1.00 0.00 N ATOM 559 CA ILE A 36 -7.749 -15.392 -11.498 1.00 0.00 C ATOM 560 C ILE A 36 -9.206 -15.818 -11.630 1.00 0.00 C ATOM 561 O ILE A 36 -10.114 -15.094 -11.215 1.00 0.00 O ATOM 562 CB ILE A 36 -6.926 -16.021 -12.628 1.00 0.00 C ATOM 563 CG1 ILE A 36 -5.471 -15.575 -12.503 1.00 0.00 C ATOM 564 CG2 ILE A 36 -7.482 -15.567 -13.979 1.00 0.00 C ATOM 565 CD1 ILE A 36 -4.593 -16.435 -13.416 1.00 0.00 C ATOM 0 H ILE A 36 -6.264 -16.150 -10.222 1.00 0.00 H new ATOM 0 HA ILE A 36 -7.687 -14.306 -11.574 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.983 -17.107 -12.558 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -5.377 -14.524 -12.775 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.139 -15.667 -11.469 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.897 -16.014 -14.782 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.522 -15.882 -14.069 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -7.424 -14.481 -14.050 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.554 -16.117 -13.327 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.678 -17.481 -13.123 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.920 -16.320 -14.449 1.00 0.00 H new ATOM 577 N ALA A 37 -9.423 -16.993 -12.199 1.00 0.00 N ATOM 578 CA ALA A 37 -10.773 -17.510 -12.371 1.00 0.00 C ATOM 579 C ALA A 37 -11.190 -18.333 -11.154 1.00 0.00 C ATOM 580 O ALA A 37 -10.345 -18.778 -10.376 1.00 0.00 O ATOM 581 CB ALA A 37 -10.849 -18.384 -13.625 1.00 0.00 C ATOM 0 H ALA A 37 -8.686 -17.605 -12.549 1.00 0.00 H new ATOM 0 HA ALA A 37 -11.451 -16.663 -12.478 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -11.864 -18.765 -13.742 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -10.581 -17.790 -14.499 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.157 -19.220 -13.528 1.00 0.00 H new ATOM 587 N PRO A 38 -12.467 -18.544 -10.982 1.00 0.00 N ATOM 588 CA PRO A 38 -13.012 -19.332 -9.838 1.00 0.00 C ATOM 589 C PRO A 38 -12.701 -20.822 -9.969 1.00 0.00 C ATOM 590 O PRO A 38 -12.599 -21.349 -11.077 1.00 0.00 O ATOM 591 CB PRO A 38 -14.518 -19.080 -9.907 1.00 0.00 C ATOM 592 CG PRO A 38 -14.796 -18.728 -11.331 1.00 0.00 C ATOM 593 CD PRO A 38 -13.538 -18.049 -11.862 1.00 0.00 C ATOM 0 HA PRO A 38 -12.571 -19.033 -8.887 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -15.079 -19.964 -9.604 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -14.812 -18.272 -9.238 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -15.031 -19.620 -11.912 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -15.657 -18.063 -11.406 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -13.352 -18.312 -12.903 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -13.621 -16.963 -11.817 1.00 0.00 H new ATOM 601 N ARG A 39 -12.545 -21.490 -8.831 1.00 0.00 N ATOM 602 CA ARG A 39 -12.237 -22.917 -8.829 1.00 0.00 C ATOM 603 C ARG A 39 -13.499 -23.738 -8.595 1.00 0.00 C ATOM 604 O ARG A 39 -14.332 -23.394 -7.756 1.00 0.00 O ATOM 605 CB ARG A 39 -11.214 -23.227 -7.737 1.00 0.00 C ATOM 606 CG ARG A 39 -11.808 -22.886 -6.368 1.00 0.00 C ATOM 607 CD ARG A 39 -10.694 -22.415 -5.431 1.00 0.00 C ATOM 608 NE ARG A 39 -11.212 -22.243 -4.079 1.00 0.00 N ATOM 609 CZ ARG A 39 -10.481 -21.665 -3.132 1.00 0.00 C ATOM 610 NH1 ARG A 39 -9.279 -21.238 -3.405 1.00 0.00 N ATOM 611 NH2 ARG A 39 -10.966 -21.522 -1.929 1.00 0.00 N ATOM 0 H ARG A 39 -12.626 -21.071 -7.905 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.822 -23.182 -9.802 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -10.937 -24.281 -7.772 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -10.303 -22.652 -7.903 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -12.564 -22.108 -6.471 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -12.306 -23.760 -5.948 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.881 -23.141 -5.427 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -10.279 -21.474 -5.792 1.00 0.00 H new ATOM 0 HE ARG A 39 -12.151 -22.572 -3.856 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.900 -21.348 -4.346 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.718 -20.794 -2.678 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -11.907 -21.854 -1.716 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.405 -21.078 -1.202 1.00 0.00 H new ATOM 625 N GLU A 40 -13.635 -24.826 -9.348 1.00 0.00 N ATOM 626 CA GLU A 40 -14.803 -25.687 -9.218 1.00 0.00 C ATOM 627 C GLU A 40 -14.465 -26.932 -8.401 1.00 0.00 C ATOM 628 O GLU A 40 -13.295 -27.278 -8.233 1.00 0.00 O ATOM 629 CB GLU A 40 -15.304 -26.104 -10.604 1.00 0.00 C ATOM 630 CG GLU A 40 -14.321 -25.624 -11.672 1.00 0.00 C ATOM 631 CD GLU A 40 -14.811 -26.037 -13.054 1.00 0.00 C ATOM 632 OE1 GLU A 40 -15.843 -25.538 -13.469 1.00 0.00 O ATOM 633 OE2 GLU A 40 -14.145 -26.844 -13.682 1.00 0.00 O ATOM 0 H GLU A 40 -12.957 -25.129 -10.048 1.00 0.00 H new ATOM 0 HA GLU A 40 -15.585 -25.129 -8.702 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -15.409 -27.188 -10.653 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -16.291 -25.680 -10.787 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -14.218 -24.540 -11.622 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -13.334 -26.047 -11.486 1.00 0.00 H new ATOM 640 N PRO A 41 -15.464 -27.607 -7.900 1.00 0.00 N ATOM 641 CA PRO A 41 -15.277 -28.842 -7.084 1.00 0.00 C ATOM 642 C PRO A 41 -14.800 -30.018 -7.931 1.00 0.00 C ATOM 643 O PRO A 41 -15.526 -30.504 -8.799 1.00 0.00 O ATOM 644 CB PRO A 41 -16.669 -29.111 -6.510 1.00 0.00 C ATOM 645 CG PRO A 41 -17.623 -28.454 -7.450 1.00 0.00 C ATOM 646 CD PRO A 41 -16.888 -27.263 -8.053 1.00 0.00 C ATOM 0 HA PRO A 41 -14.514 -28.716 -6.316 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -16.864 -30.181 -6.438 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -16.764 -28.701 -5.504 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -17.940 -29.148 -8.228 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -18.522 -28.130 -6.926 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -17.153 -27.119 -9.100 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -17.133 -26.337 -7.532 1.00 0.00 H new ATOM 654 N GLY A 42 -13.574 -30.466 -7.677 1.00 0.00 N ATOM 655 CA GLY A 42 -13.006 -31.583 -8.424 1.00 0.00 C ATOM 656 C GLY A 42 -11.893 -31.104 -9.351 1.00 0.00 C ATOM 657 O GLY A 42 -11.115 -31.905 -9.867 1.00 0.00 O ATOM 0 H GLY A 42 -12.958 -30.075 -6.964 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.613 -32.328 -7.731 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -13.787 -32.071 -9.007 1.00 0.00 H new ATOM 661 N ALA A 43 -11.823 -29.791 -9.556 1.00 0.00 N ATOM 662 CA ALA A 43 -10.802 -29.217 -10.422 1.00 0.00 C ATOM 663 C ALA A 43 -9.456 -29.897 -10.188 1.00 0.00 C ATOM 664 O ALA A 43 -8.796 -29.657 -9.178 1.00 0.00 O ATOM 665 CB ALA A 43 -10.670 -27.717 -10.152 1.00 0.00 C ATOM 0 H ALA A 43 -12.457 -29.111 -9.137 1.00 0.00 H new ATOM 0 HA ALA A 43 -11.102 -29.375 -11.458 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.904 -27.296 -10.804 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -11.623 -27.227 -10.348 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.388 -27.558 -9.111 1.00 0.00 H new ATOM 671 N VAL A 44 -9.056 -30.744 -11.130 1.00 0.00 N ATOM 672 CA VAL A 44 -7.786 -31.453 -11.015 1.00 0.00 C ATOM 673 C VAL A 44 -6.619 -30.474 -11.091 1.00 0.00 C ATOM 674 O VAL A 44 -6.467 -29.750 -12.074 1.00 0.00 O ATOM 675 CB VAL A 44 -7.663 -32.486 -12.138 1.00 0.00 C ATOM 676 CG1 VAL A 44 -6.289 -33.154 -12.069 1.00 0.00 C ATOM 677 CG2 VAL A 44 -8.754 -33.550 -11.977 1.00 0.00 C ATOM 0 H VAL A 44 -9.587 -30.956 -11.975 1.00 0.00 H new ATOM 0 HA VAL A 44 -7.758 -31.960 -10.050 1.00 0.00 H new ATOM 0 HB VAL A 44 -7.779 -31.989 -13.101 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.201 -33.890 -12.869 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -5.511 -32.399 -12.184 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.174 -33.650 -11.105 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -8.666 -34.285 -12.777 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -8.639 -34.046 -11.013 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -9.734 -33.076 -12.026 1.00 0.00 H new ATOM 687 N SER A 45 -5.800 -30.457 -10.045 1.00 0.00 N ATOM 688 CA SER A 45 -4.652 -29.561 -10.000 1.00 0.00 C ATOM 689 C SER A 45 -3.552 -30.144 -9.119 1.00 0.00 C ATOM 690 O SER A 45 -3.758 -30.392 -7.932 1.00 0.00 O ATOM 691 CB SER A 45 -5.078 -28.198 -9.452 1.00 0.00 C ATOM 692 OG SER A 45 -5.070 -27.246 -10.509 1.00 0.00 O ATOM 0 H SER A 45 -5.909 -31.050 -9.222 1.00 0.00 H new ATOM 0 HA SER A 45 -4.266 -29.442 -11.012 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.074 -28.264 -9.013 1.00 0.00 H new ATOM 0 HB3 SER A 45 -4.400 -27.884 -8.658 1.00 0.00 H new ATOM 0 HG SER A 45 -5.344 -26.371 -10.163 1.00 0.00 H new ATOM 698 N TYR A 46 -2.381 -30.361 -9.709 1.00 0.00 N ATOM 699 CA TYR A 46 -1.254 -30.918 -8.969 1.00 0.00 C ATOM 700 C TYR A 46 -1.108 -30.229 -7.617 1.00 0.00 C ATOM 701 O TYR A 46 -0.924 -30.930 -6.635 1.00 0.00 O ATOM 702 CB TYR A 46 0.035 -30.748 -9.774 1.00 0.00 C ATOM 703 CG TYR A 46 1.163 -31.470 -9.077 1.00 0.00 C ATOM 704 CD1 TYR A 46 1.942 -30.799 -8.128 1.00 0.00 C ATOM 705 CD2 TYR A 46 1.429 -32.810 -9.383 1.00 0.00 C ATOM 706 CE1 TYR A 46 2.988 -31.469 -7.481 1.00 0.00 C ATOM 707 CE2 TYR A 46 2.475 -33.480 -8.736 1.00 0.00 C ATOM 708 CZ TYR A 46 3.256 -32.810 -7.786 1.00 0.00 C ATOM 709 OH TYR A 46 4.286 -33.469 -7.150 1.00 0.00 O ATOM 710 OXT TYR A 46 -1.182 -29.012 -7.582 1.00 0.00 O ATOM 0 H TYR A 46 -2.188 -30.161 -10.690 1.00 0.00 H new ATOM 0 HA TYR A 46 -1.441 -31.979 -8.804 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -0.097 -31.144 -10.781 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.275 -29.690 -9.877 1.00 0.00 H new ATOM 0 HD1 TYR A 46 1.737 -29.765 -7.894 1.00 0.00 H new ATOM 0 HD2 TYR A 46 0.828 -33.326 -10.117 1.00 0.00 H new ATOM 0 HE1 TYR A 46 3.588 -30.952 -6.747 1.00 0.00 H new ATOM 0 HE2 TYR A 46 2.680 -34.514 -8.970 1.00 0.00 H new ATOM 0 HH TYR A 46 4.335 -34.392 -7.477 1.00 0.00 H new TER 720 TYR A 46