USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 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 GLY N :NH3+ 160:sc= 0.322 (180deg=-0.00457) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.01 K(o=0.01,f=-6.6!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0165 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 36.606 12.052 21.494 1.00 0.00 N ATOM 2 CA GLY A 1 35.785 10.961 22.027 1.00 0.00 C ATOM 3 C GLY A 1 35.882 9.732 21.147 1.00 0.00 C ATOM 4 O GLY A 1 36.808 9.602 20.347 1.00 0.00 O ATOM 0 H1 GLY A 1 36.279 12.957 21.888 1.00 0.00 H new ATOM 0 H2 GLY A 1 37.600 11.899 21.757 1.00 0.00 H new ATOM 0 H3 GLY A 1 36.522 12.075 20.458 1.00 0.00 H new ATOM 0 HA2 GLY A 1 36.111 10.716 23.038 1.00 0.00 H new ATOM 0 HA3 GLY A 1 34.746 11.283 22.096 1.00 0.00 H new ATOM 10 N SER A 2 34.909 8.829 21.275 1.00 0.00 N ATOM 11 CA SER A 2 34.844 7.541 20.554 1.00 0.00 C ATOM 12 C SER A 2 33.425 7.197 20.059 1.00 0.00 C ATOM 13 O SER A 2 33.101 6.027 19.822 1.00 0.00 O ATOM 14 CB SER A 2 35.471 6.425 21.403 1.00 0.00 C ATOM 15 OG SER A 2 36.824 6.741 21.694 1.00 0.00 O ATOM 0 H SER A 2 34.116 8.971 21.901 1.00 0.00 H new ATOM 0 HA SER A 2 35.436 7.640 19.644 1.00 0.00 H new ATOM 0 HB2 SER A 2 34.910 6.302 22.329 1.00 0.00 H new ATOM 0 HB3 SER A 2 35.417 5.476 20.869 1.00 0.00 H new ATOM 0 HG SER A 2 37.217 6.026 22.237 1.00 0.00 H new ATOM 21 N ALA A 3 32.579 8.216 19.883 1.00 0.00 N ATOM 22 CA ALA A 3 31.290 8.152 19.192 1.00 0.00 C ATOM 23 C ALA A 3 31.078 9.395 18.302 1.00 0.00 C ATOM 24 O ALA A 3 31.737 10.419 18.506 1.00 0.00 O ATOM 25 CB ALA A 3 30.166 7.979 20.220 1.00 0.00 C ATOM 0 H ALA A 3 32.785 9.151 20.235 1.00 0.00 H new ATOM 0 HA ALA A 3 31.278 7.288 18.528 1.00 0.00 H new ATOM 0 HB1 ALA A 3 29.206 7.931 19.705 1.00 0.00 H new ATOM 0 HB2 ALA A 3 30.324 7.057 20.780 1.00 0.00 H new ATOM 0 HB3 ALA A 3 30.168 8.825 20.907 1.00 0.00 H new ATOM 31 N PHE A 4 30.185 9.324 17.308 1.00 0.00 N ATOM 32 CA PHE A 4 29.881 10.449 16.403 1.00 0.00 C ATOM 33 C PHE A 4 29.205 11.629 17.140 1.00 0.00 C ATOM 34 O PHE A 4 28.534 11.431 18.154 1.00 0.00 O ATOM 35 CB PHE A 4 29.004 9.957 15.234 1.00 0.00 C ATOM 36 CG PHE A 4 29.561 8.783 14.443 1.00 0.00 C ATOM 37 CD1 PHE A 4 30.772 8.906 13.743 1.00 0.00 C ATOM 38 CD2 PHE A 4 28.867 7.557 14.392 1.00 0.00 C ATOM 39 CE1 PHE A 4 31.306 7.812 13.036 1.00 0.00 C ATOM 40 CE2 PHE A 4 29.408 6.458 13.703 1.00 0.00 C ATOM 41 CZ PHE A 4 30.637 6.581 13.029 1.00 0.00 C ATOM 0 H PHE A 4 29.648 8.481 17.104 1.00 0.00 H new ATOM 0 HA PHE A 4 30.826 10.825 16.011 1.00 0.00 H new ATOM 0 HB2 PHE A 4 28.028 9.675 15.629 1.00 0.00 H new ATOM 0 HB3 PHE A 4 28.842 10.789 14.549 1.00 0.00 H new ATOM 0 HD1 PHE A 4 31.299 9.849 13.747 1.00 0.00 H new ATOM 0 HD2 PHE A 4 27.912 7.461 14.887 1.00 0.00 H new ATOM 0 HE1 PHE A 4 32.235 7.922 12.497 1.00 0.00 H new ATOM 0 HE2 PHE A 4 28.879 5.517 13.691 1.00 0.00 H new ATOM 0 HZ PHE A 4 31.061 5.734 12.511 1.00 0.00 H new ATOM 51 N CYS A 5 29.336 12.860 16.632 1.00 0.00 N ATOM 52 CA CYS A 5 28.577 14.018 17.125 1.00 0.00 C ATOM 53 C CYS A 5 28.284 15.025 16.009 1.00 0.00 C ATOM 54 O CYS A 5 29.095 15.896 15.685 1.00 0.00 O ATOM 55 CB CYS A 5 29.303 14.689 18.296 1.00 0.00 C ATOM 56 SG CYS A 5 28.300 15.883 19.232 1.00 0.00 S ATOM 0 H CYS A 5 29.972 13.083 15.866 1.00 0.00 H new ATOM 0 HA CYS A 5 27.617 13.648 17.486 1.00 0.00 H new ATOM 0 HB2 CYS A 5 29.653 13.915 18.979 1.00 0.00 H new ATOM 0 HB3 CYS A 5 30.187 15.200 17.913 1.00 0.00 H new ATOM 61 N ASN A 6 27.078 14.917 15.455 1.00 0.00 N ATOM 62 CA ASN A 6 26.436 15.981 14.696 1.00 0.00 C ATOM 63 C ASN A 6 25.919 17.047 15.682 1.00 0.00 C ATOM 64 O ASN A 6 25.045 16.760 16.507 1.00 0.00 O ATOM 65 CB ASN A 6 25.343 15.331 13.833 1.00 0.00 C ATOM 66 CG ASN A 6 24.520 16.297 13.005 1.00 0.00 C ATOM 67 OD1 ASN A 6 24.366 17.469 13.309 1.00 0.00 O ATOM 68 ND2 ASN A 6 23.935 15.811 11.941 1.00 0.00 N ATOM 0 H ASN A 6 26.512 14.071 15.524 1.00 0.00 H new ATOM 0 HA ASN A 6 27.117 16.501 14.022 1.00 0.00 H new ATOM 0 HB2 ASN A 6 25.811 14.610 13.163 1.00 0.00 H new ATOM 0 HB3 ASN A 6 24.672 14.772 14.485 1.00 0.00 H new ATOM 0 HD21 ASN A 6 23.348 16.412 11.362 1.00 0.00 H new ATOM 0 HD22 ASN A 6 24.066 14.831 11.690 1.00 0.00 H new ATOM 75 N LEU A 7 26.473 18.258 15.601 1.00 0.00 N ATOM 76 CA LEU A 7 26.180 19.382 16.489 1.00 0.00 C ATOM 77 C LEU A 7 24.777 19.960 16.244 1.00 0.00 C ATOM 78 O LEU A 7 24.028 20.179 17.197 1.00 0.00 O ATOM 79 CB LEU A 7 27.283 20.438 16.289 1.00 0.00 C ATOM 80 CG LEU A 7 27.149 21.692 17.172 1.00 0.00 C ATOM 81 CD1 LEU A 7 27.275 21.373 18.662 1.00 0.00 C ATOM 82 CD2 LEU A 7 28.254 22.683 16.804 1.00 0.00 C ATOM 0 H LEU A 7 27.164 18.490 14.888 1.00 0.00 H new ATOM 0 HA LEU A 7 26.176 19.043 17.525 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.249 19.974 16.486 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.285 20.746 15.244 1.00 0.00 H new ATOM 0 HG LEU A 7 26.158 22.109 16.994 1.00 0.00 H new ATOM 0 HD11 LEU A 7 27.173 22.291 19.241 1.00 0.00 H new ATOM 0 HD12 LEU A 7 26.491 20.673 18.952 1.00 0.00 H new ATOM 0 HD13 LEU A 7 28.250 20.927 18.857 1.00 0.00 H new ATOM 0 HD21 LEU A 7 28.165 23.574 17.426 1.00 0.00 H new ATOM 0 HD22 LEU A 7 29.227 22.221 16.969 1.00 0.00 H new ATOM 0 HD23 LEU A 7 28.158 22.962 15.755 1.00 0.00 H new ATOM 94 N ALA A 8 24.382 20.138 14.980 1.00 0.00 N ATOM 95 CA ALA A 8 23.049 20.620 14.620 1.00 0.00 C ATOM 96 C ALA A 8 21.936 19.661 15.083 1.00 0.00 C ATOM 97 O ALA A 8 20.847 20.117 15.433 1.00 0.00 O ATOM 98 CB ALA A 8 23.009 20.840 13.105 1.00 0.00 C ATOM 0 H ALA A 8 24.981 19.951 14.176 1.00 0.00 H new ATOM 0 HA ALA A 8 22.859 21.562 15.135 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.022 21.200 12.816 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.761 21.578 12.824 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.216 19.899 12.595 1.00 0.00 H new ATOM 104 N ALA A 9 22.209 18.354 15.135 1.00 0.00 N ATOM 105 CA ALA A 9 21.314 17.352 15.715 1.00 0.00 C ATOM 106 C ALA A 9 21.376 17.297 17.257 1.00 0.00 C ATOM 107 O ALA A 9 20.408 16.895 17.902 1.00 0.00 O ATOM 108 CB ALA A 9 21.653 15.994 15.098 1.00 0.00 C ATOM 0 H ALA A 9 23.074 17.957 14.768 1.00 0.00 H new ATOM 0 HA ALA A 9 20.287 17.633 15.481 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.997 15.230 15.516 1.00 0.00 H new ATOM 0 HB2 ALA A 9 21.514 16.040 14.018 1.00 0.00 H new ATOM 0 HB3 ALA A 9 22.690 15.742 15.320 1.00 0.00 H new ATOM 114 N CYS A 10 22.484 17.726 17.865 1.00 0.00 N ATOM 115 CA CYS A 10 22.679 17.750 19.322 1.00 0.00 C ATOM 116 C CYS A 10 21.851 18.875 19.967 1.00 0.00 C ATOM 117 O CYS A 10 21.211 18.671 20.997 1.00 0.00 O ATOM 118 CB CYS A 10 24.180 17.874 19.631 1.00 0.00 C ATOM 119 SG CYS A 10 24.626 17.801 21.387 1.00 0.00 S ATOM 0 H CYS A 10 23.291 18.075 17.349 1.00 0.00 H new ATOM 0 HA CYS A 10 22.321 16.817 19.757 1.00 0.00 H new ATOM 0 HB2 CYS A 10 24.708 17.077 19.107 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.540 18.818 19.222 1.00 0.00 H new ATOM 124 N GLU A 11 21.749 20.031 19.300 1.00 0.00 N ATOM 125 CA GLU A 11 20.813 21.112 19.661 1.00 0.00 C ATOM 126 C GLU A 11 19.370 20.595 19.843 1.00 0.00 C ATOM 127 O GLU A 11 18.699 20.975 20.801 1.00 0.00 O ATOM 128 CB GLU A 11 20.839 22.186 18.562 1.00 0.00 C ATOM 129 CG GLU A 11 22.179 22.934 18.438 1.00 0.00 C ATOM 130 CD GLU A 11 22.206 24.221 19.271 1.00 0.00 C ATOM 131 OE1 GLU A 11 22.078 24.179 20.516 1.00 0.00 O ATOM 132 OE2 GLU A 11 22.356 25.321 18.681 1.00 0.00 O ATOM 0 H GLU A 11 22.320 20.248 18.483 1.00 0.00 H new ATOM 0 HA GLU A 11 21.134 21.530 20.615 1.00 0.00 H new ATOM 0 HB2 GLU A 11 20.609 21.716 17.606 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.049 22.910 18.760 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.989 22.279 18.759 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.361 23.177 17.391 1.00 0.00 H new ATOM 139 N LEU A 12 18.920 19.654 18.997 1.00 0.00 N ATOM 140 CA LEU A 12 17.566 19.068 19.028 1.00 0.00 C ATOM 141 C LEU A 12 17.285 18.205 20.275 1.00 0.00 C ATOM 142 O LEU A 12 16.126 17.863 20.544 1.00 0.00 O ATOM 143 CB LEU A 12 17.331 18.217 17.763 1.00 0.00 C ATOM 144 CG LEU A 12 17.692 18.876 16.420 1.00 0.00 C ATOM 145 CD1 LEU A 12 17.419 17.901 15.274 1.00 0.00 C ATOM 146 CD2 LEU A 12 16.855 20.133 16.181 1.00 0.00 C ATOM 0 H LEU A 12 19.501 19.269 18.253 1.00 0.00 H new ATOM 0 HA LEU A 12 16.877 19.912 19.066 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.907 17.297 17.858 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.279 17.933 17.733 1.00 0.00 H new ATOM 0 HG LEU A 12 18.748 19.144 16.456 1.00 0.00 H new ATOM 0 HD11 LEU A 12 17.676 18.373 14.326 1.00 0.00 H new ATOM 0 HD12 LEU A 12 18.023 17.003 15.408 1.00 0.00 H new ATOM 0 HD13 LEU A 12 16.363 17.631 15.270 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.131 20.578 15.225 1.00 0.00 H new ATOM 0 HD22 LEU A 12 15.798 19.869 16.166 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.039 20.850 16.981 1.00 0.00 H new ATOM 158 N SER A 13 18.330 17.847 21.027 1.00 0.00 N ATOM 159 CA SER A 13 18.266 17.130 22.308 1.00 0.00 C ATOM 160 C SER A 13 18.465 18.039 23.529 1.00 0.00 C ATOM 161 O SER A 13 18.318 17.561 24.652 1.00 0.00 O ATOM 162 CB SER A 13 19.304 16.000 22.323 1.00 0.00 C ATOM 163 OG SER A 13 18.950 14.991 21.390 1.00 0.00 O ATOM 0 H SER A 13 19.288 18.058 20.748 1.00 0.00 H new ATOM 0 HA SER A 13 17.258 16.722 22.387 1.00 0.00 H new ATOM 0 HB2 SER A 13 20.289 16.399 22.081 1.00 0.00 H new ATOM 0 HB3 SER A 13 19.371 15.572 23.323 1.00 0.00 H new ATOM 0 HG SER A 13 19.622 14.278 21.409 1.00 0.00 H new ATOM 169 N CYS A 14 18.772 19.327 23.327 1.00 0.00 N ATOM 170 CA CYS A 14 19.117 20.278 24.390 1.00 0.00 C ATOM 171 C CYS A 14 18.192 21.516 24.425 1.00 0.00 C ATOM 172 O CYS A 14 17.707 21.880 25.495 1.00 0.00 O ATOM 173 CB CYS A 14 20.591 20.669 24.215 1.00 0.00 C ATOM 174 SG CYS A 14 21.810 19.358 24.552 1.00 0.00 S ATOM 0 H CYS A 14 18.788 19.746 22.397 1.00 0.00 H new ATOM 0 HA CYS A 14 18.967 19.795 25.356 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.735 21.017 23.192 1.00 0.00 H new ATOM 0 HB3 CYS A 14 20.803 21.513 24.872 1.00 0.00 H new ATOM 179 N ARG A 15 17.862 22.137 23.282 1.00 0.00 N ATOM 180 CA ARG A 15 17.040 23.369 23.226 1.00 0.00 C ATOM 181 C ARG A 15 15.648 23.195 23.856 1.00 0.00 C ATOM 182 O ARG A 15 15.149 24.100 24.530 1.00 0.00 O ATOM 183 CB ARG A 15 16.936 23.861 21.768 1.00 0.00 C ATOM 184 CG ARG A 15 18.270 24.322 21.144 1.00 0.00 C ATOM 185 CD ARG A 15 18.791 25.644 21.721 1.00 0.00 C ATOM 186 NE ARG A 15 20.017 26.083 21.024 1.00 0.00 N ATOM 187 CZ ARG A 15 20.390 27.319 20.739 1.00 0.00 C ATOM 188 NH1 ARG A 15 19.688 28.363 21.082 1.00 0.00 N ATOM 189 NH2 ARG A 15 21.511 27.520 20.106 1.00 0.00 N ATOM 0 H ARG A 15 18.156 21.802 22.364 1.00 0.00 H new ATOM 0 HA ARG A 15 17.545 24.125 23.828 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.524 23.058 21.157 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.227 24.688 21.728 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.021 23.547 21.298 1.00 0.00 H new ATOM 0 HG3 ARG A 15 18.140 24.431 20.067 1.00 0.00 H new ATOM 0 HD2 ARG A 15 18.023 26.412 21.630 1.00 0.00 H new ATOM 0 HD3 ARG A 15 18.997 25.524 22.785 1.00 0.00 H new ATOM 0 HE ARG A 15 20.653 25.343 20.727 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.812 28.244 21.591 1.00 0.00 H new ATOM 0 HH12 ARG A 15 20.015 29.299 20.841 1.00 0.00 H new ATOM 0 HH21 ARG A 15 22.093 26.727 19.835 1.00 0.00 H new ATOM 0 HH22 ARG A 15 21.807 28.470 19.882 1.00 0.00 H new ATOM 203 N SER A 16 15.090 21.989 23.752 1.00 0.00 N ATOM 204 CA SER A 16 13.849 21.529 24.393 1.00 0.00 C ATOM 205 C SER A 16 13.898 21.433 25.931 1.00 0.00 C ATOM 206 O SER A 16 12.848 21.366 26.580 1.00 0.00 O ATOM 207 CB SER A 16 13.514 20.149 23.814 1.00 0.00 C ATOM 208 OG SER A 16 14.639 19.288 23.919 1.00 0.00 O ATOM 0 H SER A 16 15.516 21.258 23.183 1.00 0.00 H new ATOM 0 HA SER A 16 13.089 22.280 24.180 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.666 19.719 24.347 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.218 20.247 22.770 1.00 0.00 H new ATOM 0 HG SER A 16 14.414 18.409 23.548 1.00 0.00 H new ATOM 214 N LEU A 17 15.093 21.453 26.529 1.00 0.00 N ATOM 215 CA LEU A 17 15.337 21.405 27.980 1.00 0.00 C ATOM 216 C LEU A 17 15.591 22.794 28.599 1.00 0.00 C ATOM 217 O LEU A 17 15.673 22.919 29.823 1.00 0.00 O ATOM 218 CB LEU A 17 16.540 20.484 28.277 1.00 0.00 C ATOM 219 CG LEU A 17 16.642 19.179 27.471 1.00 0.00 C ATOM 220 CD1 LEU A 17 17.881 18.411 27.928 1.00 0.00 C ATOM 221 CD2 LEU A 17 15.421 18.273 27.649 1.00 0.00 C ATOM 0 H LEU A 17 15.959 21.505 25.993 1.00 0.00 H new ATOM 0 HA LEU A 17 14.429 21.012 28.437 1.00 0.00 H new ATOM 0 HB2 LEU A 17 17.453 21.056 28.110 1.00 0.00 H new ATOM 0 HB3 LEU A 17 16.515 20.226 29.336 1.00 0.00 H new ATOM 0 HG LEU A 17 16.701 19.454 26.418 1.00 0.00 H new ATOM 0 HD11 LEU A 17 17.963 17.483 27.362 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.769 19.019 27.758 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.796 18.182 28.990 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.550 17.367 27.056 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.316 18.006 28.701 1.00 0.00 H new ATOM 0 HD23 LEU A 17 14.526 18.799 27.317 1.00 0.00 H new ATOM 233 N GLY A 18 15.740 23.836 27.767 1.00 0.00 N ATOM 234 CA GLY A 18 16.063 25.205 28.181 1.00 0.00 C ATOM 235 C GLY A 18 17.552 25.578 28.125 1.00 0.00 C ATOM 236 O GLY A 18 17.923 26.616 28.677 1.00 0.00 O ATOM 0 H GLY A 18 15.635 23.743 26.757 1.00 0.00 H new ATOM 0 HA2 GLY A 18 15.509 25.898 27.548 1.00 0.00 H new ATOM 0 HA3 GLY A 18 15.708 25.351 29.201 1.00 0.00 H new ATOM 240 N LEU A 19 18.417 24.771 27.498 1.00 0.00 N ATOM 241 CA LEU A 19 19.861 25.056 27.356 1.00 0.00 C ATOM 242 C LEU A 19 20.409 24.726 25.949 1.00 0.00 C ATOM 243 O LEU A 19 19.695 24.249 25.072 1.00 0.00 O ATOM 244 CB LEU A 19 20.674 24.418 28.519 1.00 0.00 C ATOM 245 CG LEU A 19 20.548 22.907 28.830 1.00 0.00 C ATOM 246 CD1 LEU A 19 19.489 22.626 29.898 1.00 0.00 C ATOM 247 CD2 LEU A 19 20.205 22.061 27.616 1.00 0.00 C ATOM 0 H LEU A 19 18.136 23.890 27.068 1.00 0.00 H new ATOM 0 HA LEU A 19 19.992 26.134 27.444 1.00 0.00 H new ATOM 0 HB2 LEU A 19 21.727 24.619 28.323 1.00 0.00 H new ATOM 0 HB3 LEU A 19 20.410 24.957 29.429 1.00 0.00 H new ATOM 0 HG LEU A 19 21.539 22.628 29.188 1.00 0.00 H new ATOM 0 HD11 LEU A 19 19.435 21.553 30.084 1.00 0.00 H new ATOM 0 HD12 LEU A 19 19.757 23.141 30.820 1.00 0.00 H new ATOM 0 HD13 LEU A 19 18.519 22.983 29.552 1.00 0.00 H new ATOM 0 HD21 LEU A 19 20.133 21.014 27.911 1.00 0.00 H new ATOM 0 HD22 LEU A 19 19.251 22.388 27.203 1.00 0.00 H new ATOM 0 HD23 LEU A 19 20.984 22.173 26.862 1.00 0.00 H new ATOM 259 N LEU A 20 21.686 25.030 25.708 1.00 0.00 N ATOM 260 CA LEU A 20 22.368 24.846 24.417 1.00 0.00 C ATOM 261 C LEU A 20 23.047 23.466 24.331 1.00 0.00 C ATOM 262 O LEU A 20 23.597 22.982 25.323 1.00 0.00 O ATOM 263 CB LEU A 20 23.392 25.984 24.227 1.00 0.00 C ATOM 264 CG LEU A 20 22.851 27.218 23.491 1.00 0.00 C ATOM 265 CD1 LEU A 20 21.694 27.899 24.225 1.00 0.00 C ATOM 266 CD2 LEU A 20 23.972 28.241 23.313 1.00 0.00 C ATOM 0 H LEU A 20 22.296 25.423 26.425 1.00 0.00 H new ATOM 0 HA LEU A 20 21.631 24.884 23.615 1.00 0.00 H new ATOM 0 HB2 LEU A 20 23.757 26.293 25.206 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.248 25.596 23.676 1.00 0.00 H new ATOM 0 HG LEU A 20 22.475 26.864 22.531 1.00 0.00 H new ATOM 0 HD11 LEU A 20 21.358 28.763 23.652 1.00 0.00 H new ATOM 0 HD12 LEU A 20 20.869 27.195 24.337 1.00 0.00 H new ATOM 0 HD13 LEU A 20 22.029 28.224 25.210 1.00 0.00 H new ATOM 0 HD21 LEU A 20 23.586 29.116 22.790 1.00 0.00 H new ATOM 0 HD22 LEU A 20 24.351 28.540 24.291 1.00 0.00 H new ATOM 0 HD23 LEU A 20 24.780 27.798 22.731 1.00 0.00 H new ATOM 278 N GLY A 21 23.043 22.853 23.143 1.00 0.00 N ATOM 279 CA GLY A 21 23.718 21.575 22.880 1.00 0.00 C ATOM 280 C GLY A 21 25.115 21.755 22.293 1.00 0.00 C ATOM 281 O GLY A 21 25.280 22.522 21.343 1.00 0.00 O ATOM 0 H GLY A 21 22.565 23.234 22.326 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.789 21.009 23.809 1.00 0.00 H new ATOM 0 HA3 GLY A 21 23.113 20.984 22.192 1.00 0.00 H new ATOM 285 N LYS A 22 26.113 21.065 22.862 1.00 0.00 N ATOM 286 CA LYS A 22 27.522 21.093 22.399 1.00 0.00 C ATOM 287 C LYS A 22 28.220 19.720 22.425 1.00 0.00 C ATOM 288 O LYS A 22 27.909 18.856 23.241 1.00 0.00 O ATOM 289 CB LYS A 22 28.326 22.176 23.155 1.00 0.00 C ATOM 290 CG LYS A 22 27.902 23.590 22.708 1.00 0.00 C ATOM 291 CD LYS A 22 28.850 24.711 23.153 1.00 0.00 C ATOM 292 CE LYS A 22 28.345 26.026 22.539 1.00 0.00 C ATOM 293 NZ LYS A 22 29.248 27.167 22.813 1.00 0.00 N ATOM 0 H LYS A 22 25.970 20.460 23.670 1.00 0.00 H new ATOM 0 HA LYS A 22 27.492 21.364 21.344 1.00 0.00 H new ATOM 0 HB2 LYS A 22 28.170 22.068 24.228 1.00 0.00 H new ATOM 0 HB3 LYS A 22 29.392 22.037 22.973 1.00 0.00 H new ATOM 0 HG2 LYS A 22 27.827 23.606 21.621 1.00 0.00 H new ATOM 0 HG3 LYS A 22 26.906 23.797 23.100 1.00 0.00 H new ATOM 0 HD2 LYS A 22 28.874 24.782 24.240 1.00 0.00 H new ATOM 0 HD3 LYS A 22 29.868 24.503 22.825 1.00 0.00 H new ATOM 0 HE2 LYS A 22 28.239 25.902 21.461 1.00 0.00 H new ATOM 0 HE3 LYS A 22 27.354 26.249 22.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 28.861 28.028 22.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 29.330 27.306 23.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 30.188 26.969 22.414 1.00 0.00 H new ATOM 307 N CYS A 23 29.187 19.516 21.525 1.00 0.00 N ATOM 308 CA CYS A 23 29.924 18.258 21.386 1.00 0.00 C ATOM 309 C CYS A 23 31.120 18.211 22.365 1.00 0.00 C ATOM 310 O CYS A 23 32.276 18.320 21.949 1.00 0.00 O ATOM 311 CB CYS A 23 30.334 18.075 19.914 1.00 0.00 C ATOM 312 SG CYS A 23 28.989 17.741 18.735 1.00 0.00 S ATOM 0 H CYS A 23 29.484 20.232 20.862 1.00 0.00 H new ATOM 0 HA CYS A 23 29.287 17.416 21.657 1.00 0.00 H new ATOM 0 HB2 CYS A 23 30.856 18.975 19.590 1.00 0.00 H new ATOM 0 HB3 CYS A 23 31.049 17.254 19.858 1.00 0.00 H new ATOM 317 N ILE A 24 30.859 18.075 23.667 1.00 0.00 N ATOM 318 CA ILE A 24 31.876 18.039 24.733 1.00 0.00 C ATOM 319 C ILE A 24 32.572 16.667 24.766 1.00 0.00 C ATOM 320 O ILE A 24 31.916 15.635 24.633 1.00 0.00 O ATOM 321 CB ILE A 24 31.247 18.397 26.101 1.00 0.00 C ATOM 322 CG1 ILE A 24 30.366 19.671 26.075 1.00 0.00 C ATOM 323 CG2 ILE A 24 32.342 18.544 27.173 1.00 0.00 C ATOM 324 CD1 ILE A 24 31.058 20.945 25.564 1.00 0.00 C ATOM 0 H ILE A 24 29.908 17.984 24.024 1.00 0.00 H new ATOM 0 HA ILE A 24 32.637 18.790 24.518 1.00 0.00 H new ATOM 0 HB ILE A 24 30.584 17.568 26.348 1.00 0.00 H new ATOM 0 HG12 ILE A 24 29.495 19.476 25.450 1.00 0.00 H new ATOM 0 HG13 ILE A 24 29.999 19.858 27.084 1.00 0.00 H new ATOM 0 HG21 ILE A 24 31.884 18.796 28.129 1.00 0.00 H new ATOM 0 HG22 ILE A 24 32.887 17.605 27.268 1.00 0.00 H new ATOM 0 HG23 ILE A 24 33.032 19.336 26.882 1.00 0.00 H new ATOM 0 HD11 ILE A 24 30.353 21.776 25.587 1.00 0.00 H new ATOM 0 HD12 ILE A 24 31.912 21.176 26.201 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.400 20.788 24.541 1.00 0.00 H new ATOM 336 N GLY A 25 33.906 16.621 24.870 1.00 0.00 N ATOM 337 CA GLY A 25 34.664 15.383 24.603 1.00 0.00 C ATOM 338 C GLY A 25 34.489 14.869 23.160 1.00 0.00 C ATOM 339 O GLY A 25 34.622 13.676 22.891 1.00 0.00 O ATOM 0 H GLY A 25 34.484 17.419 25.135 1.00 0.00 H new ATOM 0 HA2 GLY A 25 35.722 15.563 24.793 1.00 0.00 H new ATOM 0 HA3 GLY A 25 34.342 14.609 25.300 1.00 0.00 H new ATOM 343 N GLU A 26 34.155 15.776 22.234 1.00 0.00 N ATOM 344 CA GLU A 26 33.670 15.537 20.872 1.00 0.00 C ATOM 345 C GLU A 26 32.334 14.759 20.770 1.00 0.00 C ATOM 346 O GLU A 26 32.007 14.292 19.677 1.00 0.00 O ATOM 347 CB GLU A 26 34.788 14.950 19.989 1.00 0.00 C ATOM 348 CG GLU A 26 36.028 15.829 19.801 1.00 0.00 C ATOM 349 CD GLU A 26 37.003 15.783 20.989 1.00 0.00 C ATOM 350 OE1 GLU A 26 37.443 14.681 21.406 1.00 0.00 O ATOM 351 OE2 GLU A 26 37.404 16.866 21.487 1.00 0.00 O ATOM 0 H GLU A 26 34.223 16.774 22.435 1.00 0.00 H new ATOM 0 HA GLU A 26 33.405 16.518 20.476 1.00 0.00 H new ATOM 0 HB2 GLU A 26 35.103 14.000 20.420 1.00 0.00 H new ATOM 0 HB3 GLU A 26 34.370 14.731 19.006 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.553 15.514 18.899 1.00 0.00 H new ATOM 0 HG3 GLU A 26 35.711 16.860 19.642 1.00 0.00 H new ATOM 358 N GLU A 27 31.544 14.642 21.847 1.00 0.00 N ATOM 359 CA GLU A 27 30.311 13.841 21.955 1.00 0.00 C ATOM 360 C GLU A 27 29.145 14.654 22.569 1.00 0.00 C ATOM 361 O GLU A 27 29.371 15.573 23.353 1.00 0.00 O ATOM 362 CB GLU A 27 30.624 12.586 22.790 1.00 0.00 C ATOM 363 CG GLU A 27 31.363 11.522 21.971 1.00 0.00 C ATOM 364 CD GLU A 27 31.835 10.346 22.835 1.00 0.00 C ATOM 365 OE1 GLU A 27 31.009 9.611 23.426 1.00 0.00 O ATOM 366 OE2 GLU A 27 33.059 10.097 22.917 1.00 0.00 O ATOM 0 H GLU A 27 31.758 15.130 22.716 1.00 0.00 H new ATOM 0 HA GLU A 27 29.981 13.549 20.958 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.230 12.866 23.652 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.695 12.166 23.176 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.706 11.151 21.184 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.223 11.977 21.480 1.00 0.00 H new ATOM 373 N CYS A 28 27.888 14.371 22.208 1.00 0.00 N ATOM 374 CA CYS A 28 26.767 15.260 22.524 1.00 0.00 C ATOM 375 C CYS A 28 26.423 15.294 24.022 1.00 0.00 C ATOM 376 O CYS A 28 26.068 14.277 24.628 1.00 0.00 O ATOM 377 CB CYS A 28 25.536 14.876 21.687 1.00 0.00 C ATOM 378 SG CYS A 28 24.076 15.922 21.960 1.00 0.00 S ATOM 0 H CYS A 28 27.622 13.530 21.695 1.00 0.00 H new ATOM 0 HA CYS A 28 27.081 16.271 22.264 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.804 14.918 20.631 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.272 13.842 21.908 1.00 0.00 H new ATOM 383 N LYS A 29 26.494 16.496 24.595 1.00 0.00 N ATOM 384 CA LYS A 29 25.999 16.922 25.916 1.00 0.00 C ATOM 385 C LYS A 29 25.413 18.342 25.810 1.00 0.00 C ATOM 386 O LYS A 29 25.480 18.975 24.759 1.00 0.00 O ATOM 387 CB LYS A 29 27.156 16.863 26.937 1.00 0.00 C ATOM 388 CG LYS A 29 27.538 15.455 27.437 1.00 0.00 C ATOM 389 CD LYS A 29 26.424 14.775 28.257 1.00 0.00 C ATOM 390 CE LYS A 29 26.919 13.511 28.975 1.00 0.00 C ATOM 391 NZ LYS A 29 27.059 12.337 28.079 1.00 0.00 N ATOM 0 H LYS A 29 26.940 17.272 24.105 1.00 0.00 H new ATOM 0 HA LYS A 29 25.208 16.254 26.257 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.037 17.319 26.486 1.00 0.00 H new ATOM 0 HB3 LYS A 29 26.887 17.473 27.799 1.00 0.00 H new ATOM 0 HG2 LYS A 29 27.783 14.827 26.580 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.438 15.526 28.048 1.00 0.00 H new ATOM 0 HD2 LYS A 29 26.035 15.479 28.992 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.597 14.515 27.597 1.00 0.00 H new ATOM 0 HE2 LYS A 29 27.883 13.720 29.439 1.00 0.00 H new ATOM 0 HE3 LYS A 29 26.225 13.264 29.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 27.396 11.520 28.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 26.137 12.112 27.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 27.743 12.555 27.326 1.00 0.00 H new ATOM 405 N CYS A 30 24.882 18.888 26.901 1.00 0.00 N ATOM 406 CA CYS A 30 24.404 20.266 26.956 1.00 0.00 C ATOM 407 C CYS A 30 25.237 21.136 27.911 1.00 0.00 C ATOM 408 O CYS A 30 25.932 20.625 28.788 1.00 0.00 O ATOM 409 CB CYS A 30 22.927 20.273 27.337 1.00 0.00 C ATOM 410 SG CYS A 30 21.806 19.047 26.573 1.00 0.00 S ATOM 0 H CYS A 30 24.771 18.382 27.779 1.00 0.00 H new ATOM 0 HA CYS A 30 24.521 20.709 25.967 1.00 0.00 H new ATOM 0 HB2 CYS A 30 22.866 20.145 28.418 1.00 0.00 H new ATOM 0 HB3 CYS A 30 22.534 21.264 27.110 1.00 0.00 H new ATOM 415 N VAL A 31 25.184 22.462 27.751 1.00 0.00 N ATOM 416 CA VAL A 31 25.919 23.421 28.612 1.00 0.00 C ATOM 417 C VAL A 31 25.215 23.686 29.962 1.00 0.00 C ATOM 418 O VAL A 31 23.981 23.653 30.022 1.00 0.00 O ATOM 419 CB VAL A 31 26.232 24.749 27.888 1.00 0.00 C ATOM 420 CG1 VAL A 31 26.917 24.517 26.534 1.00 0.00 C ATOM 421 CG2 VAL A 31 24.992 25.621 27.681 1.00 0.00 C ATOM 0 H VAL A 31 24.631 22.911 27.021 1.00 0.00 H new ATOM 0 HA VAL A 31 26.868 22.933 28.835 1.00 0.00 H new ATOM 0 HB VAL A 31 26.916 25.281 28.550 1.00 0.00 H new ATOM 0 HG11 VAL A 31 27.119 25.477 26.059 1.00 0.00 H new ATOM 0 HG12 VAL A 31 27.855 23.984 26.687 1.00 0.00 H new ATOM 0 HG13 VAL A 31 26.264 23.925 25.893 1.00 0.00 H new ATOM 0 HG21 VAL A 31 25.275 26.540 27.168 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.262 25.079 27.079 1.00 0.00 H new ATOM 0 HG23 VAL A 31 24.554 25.866 28.649 1.00 0.00 H new ATOM 431 N PRO A 32 25.951 23.997 31.048 1.00 0.00 N ATOM 432 CA PRO A 32 25.372 24.300 32.361 1.00 0.00 C ATOM 433 C PRO A 32 24.834 25.740 32.465 1.00 0.00 C ATOM 434 O PRO A 32 25.534 26.704 32.130 1.00 0.00 O ATOM 435 CB PRO A 32 26.502 24.056 33.368 1.00 0.00 C ATOM 436 CG PRO A 32 27.773 24.349 32.568 1.00 0.00 C ATOM 437 CD PRO A 32 27.404 23.941 31.140 1.00 0.00 C ATOM 0 HA PRO A 32 24.504 23.669 32.551 1.00 0.00 H new ATOM 0 HB2 PRO A 32 26.414 24.712 34.234 1.00 0.00 H new ATOM 0 HB3 PRO A 32 26.491 23.032 33.741 1.00 0.00 H new ATOM 0 HG2 PRO A 32 28.048 25.402 32.625 1.00 0.00 H new ATOM 0 HG3 PRO A 32 28.622 23.777 32.941 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.863 24.613 30.415 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.767 22.937 30.919 1.00 0.00 H new ATOM 445 N TYR A 33 23.617 25.866 33.006 1.00 0.00 N ATOM 446 CA TYR A 33 22.978 27.113 33.447 1.00 0.00 C ATOM 447 C TYR A 33 22.401 26.957 34.854 1.00 0.00 C ATOM 448 O TYR A 33 22.774 27.763 35.731 1.00 0.00 O ATOM 449 CB TYR A 33 21.881 27.555 32.463 1.00 0.00 C ATOM 450 CG TYR A 33 22.313 28.041 31.088 1.00 0.00 C ATOM 451 CD1 TYR A 33 23.416 28.904 30.929 1.00 0.00 C ATOM 452 CD2 TYR A 33 21.523 27.714 29.971 1.00 0.00 C ATOM 453 CE1 TYR A 33 23.728 29.429 29.659 1.00 0.00 C ATOM 454 CE2 TYR A 33 21.843 28.220 28.699 1.00 0.00 C ATOM 455 CZ TYR A 33 22.940 29.086 28.542 1.00 0.00 C ATOM 456 OH TYR A 33 23.184 29.625 27.321 1.00 0.00 O ATOM 457 OXT TYR A 33 21.599 26.018 35.092 1.00 0.00 O ATOM 0 H TYR A 33 23.017 25.055 33.157 1.00 0.00 H new ATOM 0 HA TYR A 33 23.744 27.888 33.470 1.00 0.00 H new ATOM 0 HB2 TYR A 33 21.200 26.716 32.322 1.00 0.00 H new ATOM 0 HB3 TYR A 33 21.309 28.354 32.936 1.00 0.00 H new ATOM 0 HD1 TYR A 33 24.024 29.164 31.783 1.00 0.00 H new ATOM 0 HD2 TYR A 33 20.665 27.070 30.091 1.00 0.00 H new ATOM 0 HE1 TYR A 33 24.571 30.094 29.542 1.00 0.00 H new ATOM 0 HE2 TYR A 33 21.246 27.944 27.842 1.00 0.00 H new ATOM 0 HH TYR A 33 24.139 29.826 27.237 1.00 0.00 H new TER 467 TYR A 33