USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0268) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 23 SER OG : rot -36:sc= 0.165 USER MOD Single : A 24 TYR OH : rot 51:sc= 0.334 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0176 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 19.314 19.275 29.949 1.00 20.00 N ATOM 33 CA CYS A 3 20.566 19.660 29.286 1.00 20.00 C ATOM 34 C CYS A 3 21.339 20.741 30.053 1.00 20.00 C ATOM 35 O CYS A 3 22.568 20.693 30.082 1.00 20.00 O ATOM 36 CB CYS A 3 20.320 20.129 27.843 1.00 20.00 C ATOM 37 SG CYS A 3 20.868 18.930 26.594 1.00 20.00 S ATOM 0 HA CYS A 3 21.180 18.759 29.271 1.00 20.00 H new ATOM 0 HB2 CYS A 3 19.256 20.323 27.708 1.00 20.00 H new ATOM 0 HB3 CYS A 3 20.839 21.074 27.682 1.00 20.00 H new ATOM 42 N VAL A 4 20.631 21.694 30.676 1.00 20.00 N ATOM 43 CA VAL A 4 21.226 22.792 31.441 1.00 20.00 C ATOM 44 C VAL A 4 21.845 22.265 32.746 1.00 20.00 C ATOM 45 O VAL A 4 22.914 22.733 33.137 1.00 20.00 O ATOM 46 CB VAL A 4 20.166 23.878 31.726 1.00 20.00 C ATOM 47 CG1 VAL A 4 20.771 25.074 32.479 1.00 20.00 C ATOM 48 CG2 VAL A 4 19.497 24.397 30.435 1.00 20.00 C ATOM 0 H VAL A 4 19.611 21.721 30.660 1.00 20.00 H new ATOM 0 HA VAL A 4 22.024 23.242 30.850 1.00 20.00 H new ATOM 0 HB VAL A 4 19.410 23.398 32.347 1.00 20.00 H new ATOM 0 HG11 VAL A 4 19.996 25.818 32.662 1.00 20.00 H new ATOM 0 HG12 VAL A 4 21.181 24.735 33.430 1.00 20.00 H new ATOM 0 HG13 VAL A 4 21.565 25.518 31.879 1.00 20.00 H new ATOM 0 HG21 VAL A 4 18.760 25.159 30.688 1.00 20.00 H new ATOM 0 HG22 VAL A 4 20.255 24.829 29.781 1.00 20.00 H new ATOM 0 HG23 VAL A 4 19.004 23.571 29.923 1.00 20.00 H new ATOM 58 N SER A 5 21.206 21.277 33.396 1.00 20.00 N ATOM 59 CA SER A 5 21.732 20.594 34.578 1.00 20.00 C ATOM 60 C SER A 5 22.980 19.759 34.250 1.00 20.00 C ATOM 61 O SER A 5 23.861 19.626 35.100 1.00 20.00 O ATOM 62 CB SER A 5 20.633 19.707 35.177 1.00 20.00 C ATOM 63 OG SER A 5 21.058 19.143 36.400 1.00 20.00 O ATOM 0 H SER A 5 20.293 20.928 33.105 1.00 20.00 H new ATOM 0 HA SER A 5 22.036 21.348 35.304 1.00 20.00 H new ATOM 0 HB2 SER A 5 19.730 20.296 35.337 1.00 20.00 H new ATOM 0 HB3 SER A 5 20.376 18.914 34.475 1.00 20.00 H new ATOM 0 HG SER A 5 20.343 18.582 36.767 1.00 20.00 H new ATOM 69 N LYS A 6 23.075 19.234 33.018 1.00 20.00 N ATOM 70 CA LYS A 6 24.258 18.564 32.477 1.00 20.00 C ATOM 71 C LYS A 6 25.318 19.560 31.959 1.00 20.00 C ATOM 72 O LYS A 6 26.394 19.133 31.541 1.00 20.00 O ATOM 73 CB LYS A 6 23.824 17.576 31.377 1.00 20.00 C ATOM 74 CG LYS A 6 23.003 16.384 31.901 1.00 20.00 C ATOM 75 CD LYS A 6 23.851 15.369 32.688 1.00 20.00 C ATOM 76 CE LYS A 6 23.011 14.224 33.267 1.00 20.00 C ATOM 77 NZ LYS A 6 22.393 13.396 32.216 1.00 20.00 N ATOM 0 H LYS A 6 22.302 19.268 32.353 1.00 20.00 H new ATOM 0 HA LYS A 6 24.739 18.014 33.286 1.00 20.00 H new ATOM 0 HB2 LYS A 6 23.235 18.112 30.632 1.00 20.00 H new ATOM 0 HB3 LYS A 6 24.712 17.199 30.870 1.00 20.00 H new ATOM 0 HG2 LYS A 6 22.203 16.755 32.542 1.00 20.00 H new ATOM 0 HG3 LYS A 6 22.529 15.878 31.060 1.00 20.00 H new ATOM 0 HD2 LYS A 6 24.619 14.957 32.033 1.00 20.00 H new ATOM 0 HD3 LYS A 6 24.367 15.883 33.499 1.00 20.00 H new ATOM 0 HE2 LYS A 6 23.642 13.596 33.897 1.00 20.00 H new ATOM 0 HE3 LYS A 6 22.231 14.636 33.907 1.00 20.00 H new ATOM 0 HZ1 LYS A 6 21.892 12.597 32.654 1.00 20.00 H new ATOM 0 HZ2 LYS A 6 21.719 13.972 31.672 1.00 20.00 H new ATOM 0 HZ3 LYS A 6 23.132 13.035 31.579 1.00 20.00 H new ATOM 91 N GLY A 7 25.042 20.874 32.014 1.00 20.00 N ATOM 92 CA GLY A 7 25.977 21.958 31.727 1.00 20.00 C ATOM 93 C GLY A 7 26.029 22.396 30.258 1.00 20.00 C ATOM 94 O GLY A 7 26.721 23.368 29.955 1.00 20.00 O ATOM 0 H GLY A 7 24.117 21.218 32.272 1.00 20.00 H new ATOM 0 HA2 GLY A 7 25.710 22.820 32.338 1.00 20.00 H new ATOM 0 HA3 GLY A 7 26.976 21.647 32.034 1.00 20.00 H new ATOM 98 N PHE A 8 25.316 21.708 29.353 1.00 20.00 N ATOM 99 CA PHE A 8 25.261 22.027 27.927 1.00 20.00 C ATOM 100 C PHE A 8 24.361 23.238 27.639 1.00 20.00 C ATOM 101 O PHE A 8 23.601 23.686 28.501 1.00 20.00 O ATOM 102 CB PHE A 8 24.770 20.795 27.154 1.00 20.00 C ATOM 103 CG PHE A 8 25.632 19.564 27.355 1.00 20.00 C ATOM 104 CD1 PHE A 8 25.114 18.432 28.009 1.00 20.00 C ATOM 105 CD2 PHE A 8 26.956 19.546 26.878 1.00 20.00 C ATOM 106 CE1 PHE A 8 25.915 17.288 28.175 1.00 20.00 C ATOM 107 CE2 PHE A 8 27.759 18.404 27.047 1.00 20.00 C ATOM 108 CZ PHE A 8 27.236 17.274 27.697 1.00 20.00 C ATOM 0 H PHE A 8 24.750 20.897 29.603 1.00 20.00 H new ATOM 0 HA PHE A 8 26.265 22.296 27.598 1.00 20.00 H new ATOM 0 HB2 PHE A 8 23.750 20.567 27.462 1.00 20.00 H new ATOM 0 HB3 PHE A 8 24.736 21.034 26.091 1.00 20.00 H new ATOM 0 HD1 PHE A 8 24.101 18.441 28.384 1.00 20.00 H new ATOM 0 HD2 PHE A 8 27.358 20.415 26.379 1.00 20.00 H new ATOM 0 HE1 PHE A 8 25.513 16.417 28.672 1.00 20.00 H new ATOM 0 HE2 PHE A 8 28.774 18.396 26.678 1.00 20.00 H new ATOM 0 HZ PHE A 8 27.849 16.395 27.829 1.00 20.00 H new ATOM 118 N GLY A 9 24.444 23.747 26.402 1.00 20.00 N ATOM 119 CA GLY A 9 23.660 24.878 25.916 1.00 20.00 C ATOM 120 C GLY A 9 22.369 24.440 25.219 1.00 20.00 C ATOM 121 O GLY A 9 22.165 23.262 24.923 1.00 20.00 O ATOM 0 H GLY A 9 25.077 23.369 25.697 1.00 20.00 H new ATOM 0 HA2 GLY A 9 23.414 25.532 26.753 1.00 20.00 H new ATOM 0 HA3 GLY A 9 24.264 25.463 25.222 1.00 20.00 H new ATOM 125 N CYS A 10 21.520 25.432 24.922 1.00 20.00 N ATOM 126 CA CYS A 10 20.262 25.287 24.195 1.00 20.00 C ATOM 127 C CYS A 10 20.284 26.263 23.015 1.00 20.00 C ATOM 128 O CYS A 10 19.558 27.258 22.984 1.00 20.00 O ATOM 129 CB CYS A 10 19.061 25.490 25.137 1.00 20.00 C ATOM 130 SG CYS A 10 18.839 24.234 26.431 1.00 20.00 S ATOM 0 H CYS A 10 21.703 26.397 25.196 1.00 20.00 H new ATOM 0 HA CYS A 10 20.150 24.277 23.801 1.00 20.00 H new ATOM 0 HB2 CYS A 10 19.162 26.463 25.617 1.00 20.00 H new ATOM 0 HB3 CYS A 10 18.154 25.525 24.534 1.00 20.00 H new ATOM 135 N LEU A 11 21.163 25.962 22.050 1.00 20.00 N ATOM 136 CA LEU A 11 21.370 26.711 20.813 1.00 20.00 C ATOM 137 C LEU A 11 20.139 26.600 19.896 1.00 20.00 C ATOM 138 O LEU A 11 19.337 25.679 20.056 1.00 20.00 O ATOM 139 CB LEU A 11 22.629 26.157 20.112 1.00 20.00 C ATOM 140 CG LEU A 11 23.946 26.793 20.599 1.00 20.00 C ATOM 141 CD1 LEU A 11 24.231 26.609 22.098 1.00 20.00 C ATOM 142 CD2 LEU A 11 25.138 26.278 19.786 1.00 20.00 C ATOM 0 H LEU A 11 21.776 25.150 22.118 1.00 20.00 H new ATOM 0 HA LEU A 11 21.511 27.768 21.040 1.00 20.00 H new ATOM 0 HB2 LEU A 11 22.677 25.080 20.271 1.00 20.00 H new ATOM 0 HB3 LEU A 11 22.535 26.317 19.038 1.00 20.00 H new ATOM 0 HG LEU A 11 23.812 27.863 20.440 1.00 20.00 H new ATOM 0 HD11 LEU A 11 25.177 27.088 22.350 1.00 20.00 H new ATOM 0 HD12 LEU A 11 23.428 27.062 22.679 1.00 20.00 H new ATOM 0 HD13 LEU A 11 24.290 25.545 22.329 1.00 20.00 H new ATOM 0 HD21 LEU A 11 26.054 26.742 20.150 1.00 20.00 H new ATOM 0 HD22 LEU A 11 25.212 25.196 19.894 1.00 20.00 H new ATOM 0 HD23 LEU A 11 24.997 26.529 18.735 1.00 20.00 H new ATOM 154 N PRO A 12 19.985 27.505 18.910 1.00 20.00 N ATOM 155 CA PRO A 12 18.905 27.427 17.934 1.00 20.00 C ATOM 156 C PRO A 12 19.137 26.284 16.934 1.00 20.00 C ATOM 157 O PRO A 12 20.246 25.760 16.799 1.00 20.00 O ATOM 158 CB PRO A 12 18.886 28.798 17.250 1.00 20.00 C ATOM 159 CG PRO A 12 20.342 29.240 17.320 1.00 20.00 C ATOM 160 CD PRO A 12 20.822 28.669 18.653 1.00 20.00 C ATOM 0 HA PRO A 12 17.946 27.204 18.401 1.00 20.00 H new ATOM 0 HB2 PRO A 12 18.535 28.730 16.220 1.00 20.00 H new ATOM 0 HB3 PRO A 12 18.227 29.497 17.766 1.00 20.00 H new ATOM 0 HG2 PRO A 12 20.921 28.849 16.484 1.00 20.00 H new ATOM 0 HG3 PRO A 12 20.434 30.326 17.292 1.00 20.00 H new ATOM 0 HD2 PRO A 12 21.875 28.390 18.603 1.00 20.00 H new ATOM 0 HD3 PRO A 12 20.725 29.405 19.451 1.00 20.00 H new ATOM 168 N GLN A 13 18.068 25.930 16.209 1.00 20.00 N ATOM 169 CA GLN A 13 18.026 24.851 15.221 1.00 20.00 C ATOM 170 C GLN A 13 18.892 25.117 13.975 1.00 20.00 C ATOM 171 O GLN A 13 19.040 24.217 13.148 1.00 20.00 O ATOM 172 CB GLN A 13 16.563 24.615 14.801 1.00 20.00 C ATOM 173 CG GLN A 13 15.665 24.170 15.967 1.00 20.00 C ATOM 174 CD GLN A 13 14.238 23.883 15.504 1.00 20.00 C ATOM 175 OE1 GLN A 13 13.831 22.727 15.412 1.00 20.00 O ATOM 176 NE2 GLN A 13 13.462 24.926 15.216 1.00 20.00 N ATOM 0 H GLN A 13 17.172 26.410 16.301 1.00 20.00 H new ATOM 0 HA GLN A 13 18.446 23.965 15.697 1.00 20.00 H new ATOM 0 HB2 GLN A 13 16.162 25.533 14.371 1.00 20.00 H new ATOM 0 HB3 GLN A 13 16.534 23.857 14.018 1.00 20.00 H new ATOM 0 HG2 GLN A 13 16.084 23.276 16.429 1.00 20.00 H new ATOM 0 HG3 GLN A 13 15.650 24.947 16.732 1.00 20.00 H new ATOM 0 HE21 GLN A 13 13.829 25.874 15.302 1.00 20.00 H new ATOM 0 HE22 GLN A 13 12.501 24.777 14.909 1.00 20.00 H new ATOM 185 N SER A 14 19.465 26.323 13.843 1.00 20.00 N ATOM 186 CA SER A 14 20.202 26.795 12.671 1.00 20.00 C ATOM 187 C SER A 14 21.657 27.197 12.968 1.00 20.00 C ATOM 188 O SER A 14 22.389 27.479 12.018 1.00 20.00 O ATOM 189 CB SER A 14 19.418 27.945 12.020 1.00 20.00 C ATOM 190 OG SER A 14 19.224 29.020 12.921 1.00 20.00 O ATOM 0 H SER A 14 19.423 27.022 14.584 1.00 20.00 H new ATOM 0 HA SER A 14 20.285 25.959 11.977 1.00 20.00 H new ATOM 0 HB2 SER A 14 19.955 28.300 11.140 1.00 20.00 H new ATOM 0 HB3 SER A 14 18.451 27.578 11.677 1.00 20.00 H new ATOM 0 HG SER A 14 18.724 29.735 12.475 1.00 20.00 H new ATOM 196 N ASP A 15 22.093 27.193 14.241 1.00 20.00 N ATOM 197 CA ASP A 15 23.476 27.489 14.625 1.00 20.00 C ATOM 198 C ASP A 15 24.242 26.227 15.030 1.00 20.00 C ATOM 199 O ASP A 15 25.396 26.086 14.632 1.00 20.00 O ATOM 200 CB ASP A 15 23.519 28.523 15.758 1.00 20.00 C ATOM 201 CG ASP A 15 24.942 29.006 16.034 1.00 20.00 C ATOM 202 OD1 ASP A 15 25.423 28.759 17.161 1.00 20.00 O ATOM 203 OD2 ASP A 15 25.526 29.625 15.117 1.00 20.00 O ATOM 0 H ASP A 15 21.487 26.982 15.034 1.00 20.00 H new ATOM 0 HA ASP A 15 23.968 27.907 13.747 1.00 20.00 H new ATOM 0 HB2 ASP A 15 22.891 29.375 15.497 1.00 20.00 H new ATOM 0 HB3 ASP A 15 23.102 28.086 16.665 1.00 20.00 H new ATOM 208 N CYS A 16 23.617 25.324 15.800 1.00 20.00 N ATOM 209 CA CYS A 16 24.200 24.058 16.221 1.00 20.00 C ATOM 210 C CYS A 16 24.378 23.135 15.005 1.00 20.00 C ATOM 211 O CYS A 16 23.373 22.737 14.412 1.00 20.00 O ATOM 212 CB CYS A 16 23.298 23.377 17.255 1.00 20.00 C ATOM 213 SG CYS A 16 24.008 21.848 17.927 1.00 20.00 S ATOM 0 H CYS A 16 22.670 25.465 16.151 1.00 20.00 H new ATOM 0 HA CYS A 16 25.173 24.254 16.672 1.00 20.00 H new ATOM 0 HB2 CYS A 16 23.106 24.071 18.073 1.00 20.00 H new ATOM 0 HB3 CYS A 16 22.336 23.152 16.796 1.00 20.00 H new ATOM 218 N PRO A 17 25.617 22.773 14.620 1.00 20.00 N ATOM 219 CA PRO A 17 25.856 21.808 13.557 1.00 20.00 C ATOM 220 C PRO A 17 25.595 20.382 14.061 1.00 20.00 C ATOM 221 O PRO A 17 25.637 20.110 15.262 1.00 20.00 O ATOM 222 CB PRO A 17 27.323 22.010 13.171 1.00 20.00 C ATOM 223 CG PRO A 17 27.975 22.415 14.492 1.00 20.00 C ATOM 224 CD PRO A 17 26.877 23.210 15.202 1.00 20.00 C ATOM 0 HA PRO A 17 25.194 21.950 12.702 1.00 20.00 H new ATOM 0 HB2 PRO A 17 27.763 21.098 12.767 1.00 20.00 H new ATOM 0 HB3 PRO A 17 27.437 22.783 12.411 1.00 20.00 H new ATOM 0 HG2 PRO A 17 28.280 21.544 15.073 1.00 20.00 H new ATOM 0 HG3 PRO A 17 28.868 23.019 14.331 1.00 20.00 H new ATOM 0 HD2 PRO A 17 26.895 23.024 16.276 1.00 20.00 H new ATOM 0 HD3 PRO A 17 27.020 24.281 15.061 1.00 20.00 H new ATOM 232 N GLN A 18 25.384 19.455 13.120 1.00 20.00 N ATOM 233 CA GLN A 18 25.262 18.024 13.372 1.00 20.00 C ATOM 234 C GLN A 18 26.558 17.408 13.936 1.00 20.00 C ATOM 235 O GLN A 18 26.516 16.326 14.520 1.00 20.00 O ATOM 236 CB GLN A 18 24.840 17.305 12.079 1.00 20.00 C ATOM 237 CG GLN A 18 23.567 17.904 11.457 1.00 20.00 C ATOM 238 CD GLN A 18 22.981 17.039 10.340 1.00 20.00 C ATOM 239 OE1 GLN A 18 23.697 16.379 9.590 1.00 20.00 O ATOM 240 NE2 GLN A 18 21.656 17.047 10.213 1.00 20.00 N ATOM 0 H GLN A 18 25.291 19.693 12.132 1.00 20.00 H new ATOM 0 HA GLN A 18 24.496 17.889 14.135 1.00 20.00 H new ATOM 0 HB2 GLN A 18 25.653 17.359 11.356 1.00 20.00 H new ATOM 0 HB3 GLN A 18 24.673 16.249 12.293 1.00 20.00 H new ATOM 0 HG2 GLN A 18 22.817 18.037 12.237 1.00 20.00 H new ATOM 0 HG3 GLN A 18 23.794 18.894 11.061 1.00 20.00 H new ATOM 0 HE21 GLN A 18 21.086 17.604 10.850 1.00 20.00 H new ATOM 0 HE22 GLN A 18 21.211 16.496 9.479 1.00 20.00 H new ATOM 249 N GLU A 19 27.698 18.106 13.807 1.00 20.00 N ATOM 250 CA GLU A 19 28.980 17.730 14.398 1.00 20.00 C ATOM 251 C GLU A 19 28.998 17.892 15.925 1.00 20.00 C ATOM 252 O GLU A 19 29.764 17.197 16.590 1.00 20.00 O ATOM 253 CB GLU A 19 30.095 18.604 13.801 1.00 20.00 C ATOM 254 CG GLU A 19 30.212 18.533 12.269 1.00 20.00 C ATOM 255 CD GLU A 19 30.334 17.100 11.739 1.00 20.00 C ATOM 256 OE1 GLU A 19 29.477 16.722 10.910 1.00 20.00 O ATOM 257 OE2 GLU A 19 31.273 16.393 12.169 1.00 20.00 O ATOM 0 H GLU A 19 27.748 18.973 13.271 1.00 20.00 H new ATOM 0 HA GLU A 19 29.139 16.676 14.170 1.00 20.00 H new ATOM 0 HB2 GLU A 19 29.922 19.640 14.092 1.00 20.00 H new ATOM 0 HB3 GLU A 19 31.047 18.305 14.239 1.00 20.00 H new ATOM 0 HG2 GLU A 19 29.337 19.006 11.822 1.00 20.00 H new ATOM 0 HG3 GLU A 19 31.082 19.107 11.950 1.00 20.00 H new ATOM 264 N ALA A 20 28.162 18.791 16.468 1.00 20.00 N ATOM 265 CA ALA A 20 28.107 19.166 17.881 1.00 20.00 C ATOM 266 C ALA A 20 26.736 18.909 18.530 1.00 20.00 C ATOM 267 O ALA A 20 26.563 19.209 19.711 1.00 20.00 O ATOM 268 CB ALA A 20 28.519 20.634 18.017 1.00 20.00 C ATOM 0 H ALA A 20 27.478 19.296 15.905 1.00 20.00 H new ATOM 0 HA ALA A 20 28.804 18.527 18.424 1.00 20.00 H new ATOM 0 HB1 ALA A 20 28.482 20.927 19.066 1.00 20.00 H new ATOM 0 HB2 ALA A 20 29.533 20.764 17.639 1.00 20.00 H new ATOM 0 HB3 ALA A 20 27.835 21.259 17.442 1.00 20.00 H new ATOM 274 N ARG A 21 25.770 18.335 17.793 1.00 20.00 N ATOM 275 CA ARG A 21 24.479 17.902 18.333 1.00 20.00 C ATOM 276 C ARG A 21 24.696 16.791 19.378 1.00 20.00 C ATOM 277 O ARG A 21 25.655 16.022 19.259 1.00 20.00 O ATOM 278 CB ARG A 21 23.567 17.461 17.165 1.00 20.00 C ATOM 279 CG ARG A 21 23.745 15.989 16.735 1.00 20.00 C ATOM 280 CD ARG A 21 23.302 15.616 15.314 1.00 20.00 C ATOM 281 NE ARG A 21 22.132 16.359 14.828 1.00 20.00 N ATOM 282 CZ ARG A 21 21.405 16.028 13.751 1.00 20.00 C ATOM 283 NH1 ARG A 21 21.729 14.982 12.987 1.00 20.00 N ATOM 284 NH2 ARG A 21 20.346 16.765 13.421 1.00 20.00 N ATOM 0 H ARG A 21 25.869 18.158 16.793 1.00 20.00 H new ATOM 0 HA ARG A 21 23.980 18.723 18.848 1.00 20.00 H new ATOM 0 HB2 ARG A 21 22.528 17.619 17.452 1.00 20.00 H new ATOM 0 HB3 ARG A 21 23.762 18.103 16.306 1.00 20.00 H new ATOM 0 HG2 ARG A 21 24.799 15.732 16.839 1.00 20.00 H new ATOM 0 HG3 ARG A 21 23.193 15.363 17.436 1.00 20.00 H new ATOM 0 HD2 ARG A 21 24.134 15.786 14.631 1.00 20.00 H new ATOM 0 HD3 ARG A 21 23.078 14.550 15.285 1.00 20.00 H new ATOM 0 HE ARG A 21 21.851 17.190 15.349 1.00 20.00 H new ATOM 0 HH11 ARG A 21 22.545 14.415 13.218 1.00 20.00 H new ATOM 0 HH12 ARG A 21 21.161 14.750 12.173 1.00 20.00 H new ATOM 0 HH21 ARG A 21 20.093 17.575 13.986 1.00 20.00 H new ATOM 0 HH22 ARG A 21 19.788 16.519 12.603 1.00 20.00 H new ATOM 298 N LEU A 22 23.802 16.666 20.371 1.00 20.00 N ATOM 299 CA LEU A 22 23.816 15.537 21.295 1.00 20.00 C ATOM 300 C LEU A 22 22.849 14.450 20.817 1.00 20.00 C ATOM 301 O LEU A 22 22.011 14.675 19.940 1.00 20.00 O ATOM 302 CB LEU A 22 23.487 16.042 22.708 1.00 20.00 C ATOM 303 CG LEU A 22 24.701 16.747 23.349 1.00 20.00 C ATOM 304 CD1 LEU A 22 24.232 17.635 24.498 1.00 20.00 C ATOM 305 CD2 LEU A 22 25.732 15.740 23.884 1.00 20.00 C ATOM 0 H LEU A 22 23.059 17.341 20.550 1.00 20.00 H new ATOM 0 HA LEU A 22 24.806 15.082 21.325 1.00 20.00 H new ATOM 0 HB2 LEU A 22 22.645 16.733 22.663 1.00 20.00 H new ATOM 0 HB3 LEU A 22 23.179 15.204 23.333 1.00 20.00 H new ATOM 0 HG LEU A 22 25.179 17.346 22.574 1.00 20.00 H new ATOM 0 HD11 LEU A 22 25.092 18.131 24.948 1.00 20.00 H new ATOM 0 HD12 LEU A 22 23.538 18.385 24.118 1.00 20.00 H new ATOM 0 HD13 LEU A 22 23.731 17.024 25.249 1.00 20.00 H new ATOM 0 HD21 LEU A 22 26.570 16.278 24.327 1.00 20.00 H new ATOM 0 HD22 LEU A 22 25.266 15.109 24.640 1.00 20.00 H new ATOM 0 HD23 LEU A 22 26.092 15.118 23.065 1.00 20.00 H new ATOM 317 N SER A 23 22.970 13.261 21.419 1.00 20.00 N ATOM 318 CA SER A 23 22.108 12.111 21.141 1.00 20.00 C ATOM 319 C SER A 23 20.702 12.272 21.752 1.00 20.00 C ATOM 320 O SER A 23 19.842 11.414 21.551 1.00 20.00 O ATOM 321 CB SER A 23 22.793 10.838 21.656 1.00 20.00 C ATOM 322 OG SER A 23 22.165 9.686 21.129 1.00 20.00 O ATOM 0 H SER A 23 23.682 13.070 22.124 1.00 20.00 H new ATOM 0 HA SER A 23 21.964 12.040 20.063 1.00 20.00 H new ATOM 0 HB2 SER A 23 23.846 10.846 21.374 1.00 20.00 H new ATOM 0 HB3 SER A 23 22.755 10.813 22.745 1.00 20.00 H new ATOM 0 HG SER A 23 21.199 9.840 21.065 1.00 20.00 H new ATOM 328 N TYR A 24 20.476 13.371 22.487 1.00 20.00 N ATOM 329 CA TYR A 24 19.249 13.709 23.189 1.00 20.00 C ATOM 330 C TYR A 24 18.990 15.220 23.137 1.00 20.00 C ATOM 331 O TYR A 24 19.865 16.006 22.764 1.00 20.00 O ATOM 332 CB TYR A 24 19.352 13.214 24.641 1.00 20.00 C ATOM 333 CG TYR A 24 20.278 14.016 25.543 1.00 20.00 C ATOM 334 CD1 TYR A 24 21.677 13.954 25.377 1.00 20.00 C ATOM 335 CD2 TYR A 24 19.735 14.826 26.561 1.00 20.00 C ATOM 336 CE1 TYR A 24 22.529 14.650 26.255 1.00 20.00 C ATOM 337 CE2 TYR A 24 20.579 15.541 27.423 1.00 20.00 C ATOM 338 CZ TYR A 24 21.983 15.438 27.290 1.00 20.00 C ATOM 339 OH TYR A 24 22.798 16.107 28.152 1.00 20.00 O ATOM 0 H TYR A 24 21.195 14.085 22.609 1.00 20.00 H new ATOM 0 HA TYR A 24 18.405 13.219 22.703 1.00 20.00 H new ATOM 0 HB2 TYR A 24 18.354 13.218 25.079 1.00 20.00 H new ATOM 0 HB3 TYR A 24 19.692 12.178 24.630 1.00 20.00 H new ATOM 0 HD1 TYR A 24 22.097 13.369 24.572 1.00 20.00 H new ATOM 0 HD2 TYR A 24 18.664 14.896 26.678 1.00 20.00 H new ATOM 0 HE1 TYR A 24 23.600 14.581 26.136 1.00 20.00 H new ATOM 0 HE2 TYR A 24 20.156 16.172 28.190 1.00 20.00 H new ATOM 0 HH TYR A 24 23.451 16.632 27.644 1.00 20.00 H new ATOM 349 N GLY A 25 17.780 15.613 23.552 1.00 20.00 N ATOM 350 CA GLY A 25 17.316 16.990 23.589 1.00 20.00 C ATOM 351 C GLY A 25 16.748 17.325 24.963 1.00 20.00 C ATOM 352 O GLY A 25 15.529 17.354 25.137 1.00 20.00 O ATOM 0 H GLY A 25 17.078 14.951 23.882 1.00 20.00 H new ATOM 0 HA2 GLY A 25 18.140 17.664 23.355 1.00 20.00 H new ATOM 0 HA3 GLY A 25 16.553 17.143 22.826 1.00 20.00 H new ATOM 356 N GLY A 26 17.639 17.606 25.923 1.00 20.00 N ATOM 357 CA GLY A 26 17.280 18.010 27.280 1.00 20.00 C ATOM 358 C GLY A 26 16.767 19.457 27.394 1.00 20.00 C ATOM 359 O GLY A 26 16.388 19.880 28.485 1.00 20.00 O ATOM 0 H GLY A 26 18.646 17.557 25.771 1.00 20.00 H new ATOM 0 HA2 GLY A 26 16.513 17.334 27.657 1.00 20.00 H new ATOM 0 HA3 GLY A 26 18.152 17.894 27.924 1.00 20.00 H new ATOM 363 N CYS A 27 16.760 20.205 26.282 1.00 20.00 N ATOM 364 CA CYS A 27 16.131 21.512 26.108 1.00 20.00 C ATOM 365 C CYS A 27 14.642 21.345 25.737 1.00 20.00 C ATOM 366 O CYS A 27 14.079 20.256 25.881 1.00 20.00 O ATOM 367 CB CYS A 27 16.920 22.253 25.021 1.00 20.00 C ATOM 368 SG CYS A 27 18.683 22.482 25.401 1.00 20.00 S ATOM 0 H CYS A 27 17.224 19.890 25.430 1.00 20.00 H new ATOM 0 HA CYS A 27 16.153 22.091 27.032 1.00 20.00 H new ATOM 0 HB2 CYS A 27 16.831 21.702 24.085 1.00 20.00 H new ATOM 0 HB3 CYS A 27 16.465 23.230 24.861 1.00 20.00 H new ATOM 373 N SER A 28 13.993 22.425 25.274 1.00 20.00 N ATOM 374 CA SER A 28 12.587 22.419 24.857 1.00 20.00 C ATOM 375 C SER A 28 12.420 22.125 23.358 1.00 20.00 C ATOM 376 O SER A 28 11.322 21.756 22.941 1.00 20.00 O ATOM 377 CB SER A 28 11.956 23.773 25.206 1.00 20.00 C ATOM 378 OG SER A 28 10.558 23.749 25.008 1.00 20.00 O ATOM 0 H SER A 28 14.438 23.338 25.179 1.00 20.00 H new ATOM 0 HA SER A 28 12.080 21.616 25.392 1.00 20.00 H new ATOM 0 HB2 SER A 28 12.175 24.023 26.244 1.00 20.00 H new ATOM 0 HB3 SER A 28 12.400 24.554 24.589 1.00 20.00 H new ATOM 0 HG SER A 28 10.180 24.623 25.239 1.00 20.00 H new ATOM 384 N THR A 29 13.487 22.280 22.557 1.00 20.00 N ATOM 385 CA THR A 29 13.455 22.141 21.099 1.00 20.00 C ATOM 386 C THR A 29 14.634 21.294 20.612 1.00 20.00 C ATOM 387 O THR A 29 14.413 20.226 20.041 1.00 20.00 O ATOM 388 CB THR A 29 13.412 23.523 20.412 1.00 20.00 C ATOM 389 OG1 THR A 29 14.491 24.338 20.821 1.00 20.00 O ATOM 390 CG2 THR A 29 12.112 24.273 20.717 1.00 20.00 C ATOM 0 H THR A 29 14.413 22.510 22.916 1.00 20.00 H new ATOM 0 HA THR A 29 12.540 21.618 20.821 1.00 20.00 H new ATOM 0 HB THR A 29 13.478 23.326 19.342 1.00 20.00 H new ATOM 0 HG1 THR A 29 14.436 25.205 20.367 1.00 20.00 H new ATOM 0 HG21 THR A 29 12.123 25.240 20.214 1.00 20.00 H new ATOM 0 HG22 THR A 29 11.263 23.689 20.361 1.00 20.00 H new ATOM 0 HG23 THR A 29 12.023 24.424 21.793 1.00 20.00 H new ATOM 398 N VAL A 30 15.868 21.760 20.854 1.00 20.00 N ATOM 399 CA VAL A 30 17.129 21.083 20.537 1.00 20.00 C ATOM 400 C VAL A 30 18.204 21.493 21.552 1.00 20.00 C ATOM 401 O VAL A 30 18.127 22.568 22.148 1.00 20.00 O ATOM 402 CB VAL A 30 17.620 21.395 19.099 1.00 20.00 C ATOM 403 CG1 VAL A 30 16.709 20.808 18.012 1.00 20.00 C ATOM 404 CG2 VAL A 30 17.828 22.895 18.836 1.00 20.00 C ATOM 0 H VAL A 30 16.018 22.665 21.299 1.00 20.00 H new ATOM 0 HA VAL A 30 16.948 20.010 20.594 1.00 20.00 H new ATOM 0 HB VAL A 30 18.591 20.903 19.039 1.00 20.00 H new ATOM 0 HG11 VAL A 30 17.106 21.061 17.029 1.00 20.00 H new ATOM 0 HG12 VAL A 30 16.667 19.724 18.119 1.00 20.00 H new ATOM 0 HG13 VAL A 30 15.706 21.222 18.115 1.00 20.00 H new ATOM 0 HG21 VAL A 30 18.171 23.041 17.812 1.00 20.00 H new ATOM 0 HG22 VAL A 30 16.886 23.424 18.982 1.00 20.00 H new ATOM 0 HG23 VAL A 30 18.574 23.286 19.528 1.00 20.00 H new ATOM 414 N CYS A 31 19.237 20.654 21.690 1.00 20.00 N ATOM 415 CA CYS A 31 20.378 20.860 22.575 1.00 20.00 C ATOM 416 C CYS A 31 21.686 20.760 21.783 1.00 20.00 C ATOM 417 O CYS A 31 21.754 20.051 20.777 1.00 20.00 O ATOM 418 CB CYS A 31 20.311 19.816 23.697 1.00 20.00 C ATOM 419 SG CYS A 31 21.507 20.075 25.035 1.00 20.00 S ATOM 0 H CYS A 31 19.299 19.781 21.166 1.00 20.00 H new ATOM 0 HA CYS A 31 20.347 21.857 23.016 1.00 20.00 H new ATOM 0 HB2 CYS A 31 19.306 19.818 24.119 1.00 20.00 H new ATOM 0 HB3 CYS A 31 20.474 18.828 23.267 1.00 20.00 H new ATOM 424 N CYS A 32 22.729 21.460 22.255 1.00 20.00 N ATOM 425 CA CYS A 32 24.038 21.487 21.617 1.00 20.00 C ATOM 426 C CYS A 32 25.150 21.390 22.657 1.00 20.00 C ATOM 427 O CYS A 32 25.211 22.185 23.597 1.00 20.00 O ATOM 428 CB CYS A 32 24.188 22.749 20.761 1.00 20.00 C ATOM 429 SG CYS A 32 25.297 22.522 19.349 1.00 20.00 S ATOM 0 H CYS A 32 22.678 22.027 23.101 1.00 20.00 H new ATOM 0 HA CYS A 32 24.122 20.620 20.961 1.00 20.00 H new ATOM 0 HB2 CYS A 32 23.206 23.054 20.399 1.00 20.00 H new ATOM 0 HB3 CYS A 32 24.564 23.561 21.384 1.00 20.00 H new ATOM 434 N ASP A 33 26.035 20.409 22.454 1.00 20.00 N ATOM 435 CA ASP A 33 27.283 20.255 23.185 1.00 20.00 C ATOM 436 C ASP A 33 28.283 21.335 22.752 1.00 20.00 C ATOM 437 O ASP A 33 28.308 21.750 21.591 1.00 20.00 O ATOM 438 CB ASP A 33 27.808 18.821 22.983 1.00 20.00 C ATOM 439 CG ASP A 33 29.327 18.715 22.843 1.00 20.00 C ATOM 440 OD1 ASP A 33 29.795 18.687 21.684 1.00 20.00 O ATOM 441 OD2 ASP A 33 30.000 18.634 23.893 1.00 20.00 O ATOM 0 H ASP A 33 25.892 19.681 21.754 1.00 20.00 H new ATOM 0 HA ASP A 33 27.126 20.396 24.254 1.00 20.00 H new ATOM 0 HB2 ASP A 33 27.490 18.209 23.827 1.00 20.00 H new ATOM 0 HB3 ASP A 33 27.343 18.400 22.091 1.00 20.00 H new ATOM 446 N LEU A 34 29.119 21.760 23.709 1.00 20.00 N ATOM 447 CA LEU A 34 30.098 22.835 23.558 1.00 20.00 C ATOM 448 C LEU A 34 31.516 22.381 23.955 1.00 20.00 C ATOM 449 O LEU A 34 32.459 23.154 23.794 1.00 20.00 O ATOM 450 CB LEU A 34 29.653 24.059 24.390 1.00 20.00 C ATOM 451 CG LEU A 34 28.205 24.548 24.152 1.00 20.00 C ATOM 452 CD1 LEU A 34 27.857 25.653 25.159 1.00 20.00 C ATOM 453 CD2 LEU A 34 27.997 25.087 22.730 1.00 20.00 C ATOM 0 H LEU A 34 29.129 21.347 24.642 1.00 20.00 H new ATOM 0 HA LEU A 34 30.142 23.114 22.505 1.00 20.00 H new ATOM 0 HB2 LEU A 34 29.765 23.816 25.447 1.00 20.00 H new ATOM 0 HB3 LEU A 34 30.334 24.884 24.179 1.00 20.00 H new ATOM 0 HG LEU A 34 27.550 23.687 24.285 1.00 20.00 H new ATOM 0 HD11 LEU A 34 26.836 25.994 24.987 1.00 20.00 H new ATOM 0 HD12 LEU A 34 27.943 25.262 26.173 1.00 20.00 H new ATOM 0 HD13 LEU A 34 28.545 26.489 25.034 1.00 20.00 H new ATOM 0 HD21 LEU A 34 26.965 25.418 22.614 1.00 20.00 H new ATOM 0 HD22 LEU A 34 28.669 25.928 22.558 1.00 20.00 H new ATOM 0 HD23 LEU A 34 28.209 24.299 22.008 1.00 20.00 H new