USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 184 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 Set 1.1: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 23 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.212) USER MOD Set 2.1: A 13 CYS SG : rot -170:sc= -0.274 USER MOD Set 2.2: A 16 CYS SG : rot -118:sc= -1.57 USER MOD Set 2.3: A 29 HIS : no HE2:sc= -0.483 X(o=-4.7,f=-4.7) USER MOD Set 2.4: A 30 GLN : amide:sc= -0.0425 K(o=-4.7,f=-5.7) USER MOD Set 2.5: A 33 HIS : no HE2:sc= -2.3 K(o=-4.7,f=-5.5!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= -0.0563 (180deg=-0.414) USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 25 GLN : amide:sc= -0.0361 K(o=-0.036,f=-1.9) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -78:sc= 0.933 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.354 10.875 4.806 1.00 0.00 N ATOM 96 CA PRO A 10 1.816 10.640 3.434 1.00 0.00 C ATOM 97 C PRO A 10 2.154 9.175 3.179 1.00 0.00 C ATOM 98 O PRO A 10 2.545 8.801 2.073 1.00 0.00 O ATOM 99 CB PRO A 10 3.075 11.504 3.332 1.00 0.00 C ATOM 100 CG PRO A 10 3.562 11.633 4.734 1.00 0.00 C ATOM 101 CD PRO A 10 2.333 11.635 5.600 1.00 0.00 C ATOM 0 HA PRO A 10 1.051 10.887 2.698 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.825 11.037 2.694 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.852 12.479 2.899 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.222 10.806 4.995 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.134 12.552 4.866 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.521 11.163 6.565 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.986 12.648 5.803 1.00 0.00 H new ATOM 109 N TYR A 11 1.999 8.349 4.208 1.00 0.00 N ATOM 110 CA TYR A 11 2.289 6.925 4.095 1.00 0.00 C ATOM 111 C TYR A 11 1.291 6.100 4.902 1.00 0.00 C ATOM 112 O TYR A 11 1.242 6.192 6.128 1.00 0.00 O ATOM 113 CB TYR A 11 3.713 6.633 4.573 1.00 0.00 C ATOM 114 CG TYR A 11 4.735 7.629 4.073 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.210 7.571 2.768 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.227 8.627 4.905 1.00 0.00 C ATOM 117 CE1 TYR A 11 6.144 8.478 2.307 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.160 9.539 4.452 1.00 0.00 C ATOM 119 CZ TYR A 11 6.616 9.460 3.153 1.00 0.00 C ATOM 120 OH TYR A 11 7.547 10.366 2.698 1.00 0.00 O ATOM 0 H TYR A 11 1.674 8.641 5.130 1.00 0.00 H new ATOM 0 HA TYR A 11 2.200 6.645 3.045 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.727 6.626 5.663 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.000 5.634 4.244 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.842 6.803 2.103 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.874 8.691 5.924 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.503 8.419 1.290 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.530 10.310 5.112 1.00 0.00 H new ATOM 0 HH TYR A 11 7.774 10.992 3.418 1.00 0.00 H new ATOM 130 N GLU A 12 0.499 5.293 4.204 1.00 0.00 N ATOM 131 CA GLU A 12 -0.499 4.451 4.855 1.00 0.00 C ATOM 132 C GLU A 12 -0.448 3.027 4.309 1.00 0.00 C ATOM 133 O GLU A 12 -0.441 2.814 3.096 1.00 0.00 O ATOM 134 CB GLU A 12 -1.899 5.035 4.656 1.00 0.00 C ATOM 135 CG GLU A 12 -3.009 4.153 5.201 1.00 0.00 C ATOM 136 CD GLU A 12 -4.367 4.826 5.151 1.00 0.00 C ATOM 137 OE1 GLU A 12 -4.645 5.668 6.030 1.00 0.00 O ATOM 138 OE2 GLU A 12 -5.152 4.509 4.232 1.00 0.00 O ATOM 0 H GLU A 12 0.528 5.204 3.188 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.273 4.422 5.921 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.949 6.010 5.141 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.067 5.200 3.592 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -3.046 3.226 4.628 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.780 3.882 6.232 1.00 0.00 H new ATOM 145 N CYS A 13 -0.412 2.054 5.214 1.00 0.00 N ATOM 146 CA CYS A 13 -0.361 0.650 4.826 1.00 0.00 C ATOM 147 C CYS A 13 -1.669 0.219 4.169 1.00 0.00 C ATOM 148 O CYS A 13 -2.690 0.896 4.292 1.00 0.00 O ATOM 149 CB CYS A 13 -0.078 -0.228 6.047 1.00 0.00 C ATOM 150 SG CYS A 13 0.165 -1.990 5.655 1.00 0.00 S ATOM 0 H CYS A 13 -0.417 2.213 6.222 1.00 0.00 H new ATOM 0 HA CYS A 13 0.446 0.528 4.103 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.812 0.147 6.552 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.907 -0.134 6.749 1.00 0.00 H new ATOM 0 HG CYS A 13 0.180 -2.681 6.756 1.00 0.00 H new ATOM 155 N SER A 14 -1.630 -0.911 3.471 1.00 0.00 N ATOM 156 CA SER A 14 -2.811 -1.431 2.791 1.00 0.00 C ATOM 157 C SER A 14 -3.295 -2.718 3.451 1.00 0.00 C ATOM 158 O SER A 14 -4.493 -2.993 3.494 1.00 0.00 O ATOM 159 CB SER A 14 -2.504 -1.686 1.314 1.00 0.00 C ATOM 160 OG SER A 14 -3.693 -1.717 0.544 1.00 0.00 O ATOM 0 H SER A 14 -0.794 -1.484 3.361 1.00 0.00 H new ATOM 0 HA SER A 14 -3.602 -0.685 2.867 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.843 -0.906 0.937 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.973 -2.632 1.208 1.00 0.00 H new ATOM 0 HG SER A 14 -3.470 -1.880 -0.396 1.00 0.00 H new ATOM 166 N GLU A 15 -2.353 -3.504 3.963 1.00 0.00 N ATOM 167 CA GLU A 15 -2.683 -4.763 4.620 1.00 0.00 C ATOM 168 C GLU A 15 -3.541 -4.521 5.859 1.00 0.00 C ATOM 169 O GLU A 15 -4.637 -5.069 5.985 1.00 0.00 O ATOM 170 CB GLU A 15 -1.406 -5.511 5.009 1.00 0.00 C ATOM 171 CG GLU A 15 -0.554 -5.921 3.820 1.00 0.00 C ATOM 172 CD GLU A 15 -1.380 -6.472 2.673 1.00 0.00 C ATOM 173 OE1 GLU A 15 -2.332 -7.233 2.940 1.00 0.00 O ATOM 174 OE2 GLU A 15 -1.073 -6.140 1.509 1.00 0.00 O ATOM 0 H GLU A 15 -1.356 -3.291 3.935 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.252 -5.372 3.918 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.812 -4.880 5.670 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.675 -6.402 5.576 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.016 -5.059 3.472 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.168 -6.673 4.137 1.00 0.00 H new ATOM 181 N CYS A 16 -3.035 -3.698 6.771 1.00 0.00 N ATOM 182 CA CYS A 16 -3.753 -3.384 8.000 1.00 0.00 C ATOM 183 C CYS A 16 -4.497 -2.058 7.872 1.00 0.00 C ATOM 184 O CYS A 16 -5.653 -1.940 8.276 1.00 0.00 O ATOM 185 CB CYS A 16 -2.783 -3.325 9.181 1.00 0.00 C ATOM 186 SG CYS A 16 -1.564 -1.975 9.076 1.00 0.00 S ATOM 0 H CYS A 16 -2.130 -3.236 6.682 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.483 -4.174 8.177 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.355 -3.213 10.102 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.252 -4.275 9.249 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.366 -2.476 9.019 1.00 0.00 H new ATOM 191 N GLY A 17 -3.824 -1.061 7.305 1.00 0.00 N ATOM 192 CA GLY A 17 -4.436 0.244 7.134 1.00 0.00 C ATOM 193 C GLY A 17 -3.901 1.269 8.114 1.00 0.00 C ATOM 194 O GLY A 17 -4.604 2.209 8.487 1.00 0.00 O ATOM 0 H GLY A 17 -2.866 -1.134 6.961 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.261 0.593 6.116 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.515 0.155 7.259 1.00 0.00 H new ATOM 198 N LYS A 18 -2.654 1.088 8.535 1.00 0.00 N ATOM 199 CA LYS A 18 -2.024 2.004 9.479 1.00 0.00 C ATOM 200 C LYS A 18 -1.430 3.208 8.754 1.00 0.00 C ATOM 201 O LYS A 18 -1.189 3.161 7.548 1.00 0.00 O ATOM 202 CB LYS A 18 -0.933 1.282 10.271 1.00 0.00 C ATOM 203 CG LYS A 18 -0.690 1.871 11.650 1.00 0.00 C ATOM 204 CD LYS A 18 0.320 1.053 12.436 1.00 0.00 C ATOM 205 CE LYS A 18 -0.319 -0.182 13.051 1.00 0.00 C ATOM 206 NZ LYS A 18 -1.311 0.173 14.104 1.00 0.00 N ATOM 0 H LYS A 18 -2.059 0.315 8.237 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.790 2.359 10.169 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.207 0.232 10.377 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.003 1.313 9.703 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.331 2.896 11.551 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.631 1.914 12.199 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.136 0.752 11.779 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.755 1.669 13.223 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.810 -0.764 12.271 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.456 -0.816 13.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.446 -0.638 14.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.963 0.988 14.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.218 0.417 13.658 1.00 0.00 H new ATOM 220 N ALA A 19 -1.193 4.283 9.499 1.00 0.00 N ATOM 221 CA ALA A 19 -0.623 5.497 8.928 1.00 0.00 C ATOM 222 C ALA A 19 0.588 5.964 9.728 1.00 0.00 C ATOM 223 O ALA A 19 0.514 6.128 10.946 1.00 0.00 O ATOM 224 CB ALA A 19 -1.674 6.596 8.867 1.00 0.00 C ATOM 0 H ALA A 19 -1.387 4.338 10.499 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.291 5.271 7.915 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.234 7.497 8.439 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.508 6.268 8.246 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.034 6.811 9.873 1.00 0.00 H new ATOM 230 N PHE A 20 1.703 6.175 9.036 1.00 0.00 N ATOM 231 CA PHE A 20 2.931 6.621 9.683 1.00 0.00 C ATOM 232 C PHE A 20 3.288 8.041 9.253 1.00 0.00 C ATOM 233 O PHE A 20 2.707 8.580 8.311 1.00 0.00 O ATOM 234 CB PHE A 20 4.083 5.671 9.350 1.00 0.00 C ATOM 235 CG PHE A 20 3.813 4.244 9.736 1.00 0.00 C ATOM 236 CD1 PHE A 20 3.150 3.392 8.868 1.00 0.00 C ATOM 237 CD2 PHE A 20 4.222 3.756 10.966 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.901 2.078 9.219 1.00 0.00 C ATOM 239 CE2 PHE A 20 3.976 2.444 11.323 1.00 0.00 C ATOM 240 CZ PHE A 20 3.313 1.604 10.449 1.00 0.00 C ATOM 0 H PHE A 20 1.781 6.044 8.027 1.00 0.00 H new ATOM 0 HA PHE A 20 2.766 6.617 10.760 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.284 5.718 8.280 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.984 6.013 9.859 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.824 3.758 7.906 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.739 4.408 11.654 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.385 1.423 8.532 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.302 2.075 12.284 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.117 0.579 10.727 1.00 0.00 H new ATOM 250 N ASN A 21 4.247 8.641 9.950 1.00 0.00 N ATOM 251 CA ASN A 21 4.681 9.999 9.641 1.00 0.00 C ATOM 252 C ASN A 21 5.690 10.000 8.497 1.00 0.00 C ATOM 253 O ASN A 21 5.604 10.818 7.581 1.00 0.00 O ATOM 254 CB ASN A 21 5.296 10.654 10.880 1.00 0.00 C ATOM 255 CG ASN A 21 4.245 11.147 11.855 1.00 0.00 C ATOM 256 OD1 ASN A 21 3.283 10.440 12.159 1.00 0.00 O ATOM 257 ND2 ASN A 21 4.424 12.365 12.352 1.00 0.00 N ATOM 0 H ASN A 21 4.738 8.209 10.732 1.00 0.00 H new ATOM 0 HA ASN A 21 3.807 10.572 9.331 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.946 9.937 11.382 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.923 11.491 10.572 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.750 12.750 13.014 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.236 12.916 12.072 1.00 0.00 H new ATOM 264 N ARG A 22 6.646 9.079 8.557 1.00 0.00 N ATOM 265 CA ARG A 22 7.671 8.974 7.527 1.00 0.00 C ATOM 266 C ARG A 22 7.507 7.686 6.725 1.00 0.00 C ATOM 267 O ARG A 22 6.818 6.759 7.152 1.00 0.00 O ATOM 268 CB ARG A 22 9.064 9.020 8.157 1.00 0.00 C ATOM 269 CG ARG A 22 9.411 10.367 8.771 1.00 0.00 C ATOM 270 CD ARG A 22 10.608 10.263 9.704 1.00 0.00 C ATOM 271 NE ARG A 22 11.827 9.895 8.990 1.00 0.00 N ATOM 272 CZ ARG A 22 12.884 9.342 9.575 1.00 0.00 C ATOM 273 NH1 ARG A 22 12.869 9.093 10.878 1.00 0.00 N ATOM 274 NH2 ARG A 22 13.957 9.036 8.858 1.00 0.00 N ATOM 0 H ARG A 22 6.732 8.395 9.309 1.00 0.00 H new ATOM 0 HA ARG A 22 7.557 9.821 6.850 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.131 8.251 8.927 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.806 8.775 7.397 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.627 11.084 7.979 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.551 10.749 9.322 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.758 11.217 10.209 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.402 9.522 10.476 1.00 0.00 H new ATOM 0 HE ARG A 22 11.870 10.072 7.986 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.045 9.326 11.432 1.00 0.00 H new ATOM 0 HH12 ARG A 22 13.681 8.668 11.325 1.00 0.00 H new ATOM 0 HH21 ARG A 22 13.972 9.225 7.856 1.00 0.00 H new ATOM 0 HH22 ARG A 22 14.768 8.612 9.309 1.00 0.00 H new ATOM 288 N LYS A 23 8.144 7.635 5.560 1.00 0.00 N ATOM 289 CA LYS A 23 8.070 6.462 4.697 1.00 0.00 C ATOM 290 C LYS A 23 8.784 5.274 5.333 1.00 0.00 C ATOM 291 O LYS A 23 8.253 4.164 5.366 1.00 0.00 O ATOM 292 CB LYS A 23 8.685 6.769 3.330 1.00 0.00 C ATOM 293 CG LYS A 23 8.313 5.762 2.256 1.00 0.00 C ATOM 294 CD LYS A 23 9.360 5.708 1.155 1.00 0.00 C ATOM 295 CE LYS A 23 9.065 6.717 0.056 1.00 0.00 C ATOM 296 NZ LYS A 23 9.582 8.072 0.394 1.00 0.00 N ATOM 0 H LYS A 23 8.718 8.393 5.191 1.00 0.00 H new ATOM 0 HA LYS A 23 7.019 6.204 4.565 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.366 7.761 3.012 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.770 6.799 3.428 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.204 4.774 2.704 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.346 6.026 1.827 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.345 5.906 1.578 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.392 4.705 0.730 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.515 6.379 -0.878 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.989 6.770 -0.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.626 8.652 -0.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.948 8.524 1.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.534 7.988 0.803 1.00 0.00 H new ATOM 310 N ASP A 24 9.989 5.514 5.836 1.00 0.00 N ATOM 311 CA ASP A 24 10.775 4.464 6.474 1.00 0.00 C ATOM 312 C ASP A 24 9.954 3.738 7.535 1.00 0.00 C ATOM 313 O ASP A 24 9.960 2.510 7.604 1.00 0.00 O ATOM 314 CB ASP A 24 12.038 5.053 7.103 1.00 0.00 C ATOM 315 CG ASP A 24 13.098 4.002 7.368 1.00 0.00 C ATOM 316 OD1 ASP A 24 13.029 3.343 8.426 1.00 0.00 O ATOM 317 OD2 ASP A 24 13.998 3.839 6.517 1.00 0.00 O ATOM 0 H ASP A 24 10.444 6.427 5.815 1.00 0.00 H new ATOM 0 HA ASP A 24 11.062 3.744 5.708 1.00 0.00 H new ATOM 0 HB2 ASP A 24 12.446 5.818 6.443 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.778 5.546 8.039 1.00 0.00 H new ATOM 322 N GLN A 25 9.250 4.507 8.359 1.00 0.00 N ATOM 323 CA GLN A 25 8.426 3.937 9.418 1.00 0.00 C ATOM 324 C GLN A 25 7.478 2.880 8.860 1.00 0.00 C ATOM 325 O GLN A 25 7.316 1.807 9.443 1.00 0.00 O ATOM 326 CB GLN A 25 7.626 5.036 10.119 1.00 0.00 C ATOM 327 CG GLN A 25 8.490 6.012 10.901 1.00 0.00 C ATOM 328 CD GLN A 25 7.710 6.756 11.968 1.00 0.00 C ATOM 329 OE1 GLN A 25 6.494 6.601 12.086 1.00 0.00 O ATOM 330 NE2 GLN A 25 8.408 7.570 12.752 1.00 0.00 N ATOM 0 H GLN A 25 9.234 5.526 8.314 1.00 0.00 H new ATOM 0 HA GLN A 25 9.088 3.461 10.142 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.052 5.588 9.374 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.908 4.575 10.797 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.312 5.470 11.369 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.933 6.731 10.212 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.414 7.668 12.618 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.937 8.097 13.488 1.00 0.00 H new ATOM 339 N LEU A 26 6.854 3.189 7.729 1.00 0.00 N ATOM 340 CA LEU A 26 5.922 2.266 7.092 1.00 0.00 C ATOM 341 C LEU A 26 6.665 1.100 6.447 1.00 0.00 C ATOM 342 O LEU A 26 6.293 -0.060 6.625 1.00 0.00 O ATOM 343 CB LEU A 26 5.087 2.997 6.039 1.00 0.00 C ATOM 344 CG LEU A 26 4.165 2.124 5.188 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.064 1.517 6.044 1.00 0.00 C ATOM 346 CD2 LEU A 26 3.569 2.934 4.045 1.00 0.00 C ATOM 0 H LEU A 26 6.977 4.072 7.234 1.00 0.00 H new ATOM 0 HA LEU A 26 5.259 1.870 7.862 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.479 3.748 6.544 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.765 3.531 5.373 1.00 0.00 H new ATOM 0 HG LEU A 26 4.755 1.312 4.763 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.418 0.899 5.421 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.509 0.903 6.827 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.475 2.314 6.499 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.915 2.297 3.450 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.993 3.766 4.450 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.371 3.320 3.416 1.00 0.00 H new ATOM 358 N ILE A 27 7.718 1.417 5.701 1.00 0.00 N ATOM 359 CA ILE A 27 8.515 0.395 5.033 1.00 0.00 C ATOM 360 C ILE A 27 8.904 -0.718 6.000 1.00 0.00 C ATOM 361 O ILE A 27 8.649 -1.894 5.744 1.00 0.00 O ATOM 362 CB ILE A 27 9.793 0.993 4.415 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.434 2.083 3.402 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.623 -0.098 3.755 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.578 3.024 3.096 1.00 0.00 C ATOM 0 H ILE A 27 8.039 2.372 5.544 1.00 0.00 H new ATOM 0 HA ILE A 27 7.895 -0.019 4.237 1.00 0.00 H new ATOM 0 HB ILE A 27 10.387 1.443 5.210 1.00 0.00 H new ATOM 0 HG12 ILE A 27 9.104 1.612 2.476 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.592 2.660 3.784 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.523 0.340 3.323 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.904 -0.842 4.500 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.038 -0.575 2.968 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.252 3.770 2.371 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.894 3.522 4.012 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.414 2.459 2.684 1.00 0.00 H new ATOM 377 N SER A 28 9.523 -0.337 7.113 1.00 0.00 N ATOM 378 CA SER A 28 9.949 -1.303 8.119 1.00 0.00 C ATOM 379 C SER A 28 8.755 -2.073 8.674 1.00 0.00 C ATOM 380 O SER A 28 8.845 -3.271 8.945 1.00 0.00 O ATOM 381 CB SER A 28 10.688 -0.595 9.256 1.00 0.00 C ATOM 382 OG SER A 28 12.078 -0.517 8.992 1.00 0.00 O ATOM 0 H SER A 28 9.741 0.633 7.341 1.00 0.00 H new ATOM 0 HA SER A 28 10.626 -2.012 7.642 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.283 0.408 9.387 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.522 -1.131 10.191 1.00 0.00 H new ATOM 0 HG SER A 28 12.527 -0.059 9.733 1.00 0.00 H new ATOM 388 N HIS A 29 7.636 -1.375 8.842 1.00 0.00 N ATOM 389 CA HIS A 29 6.422 -1.992 9.365 1.00 0.00 C ATOM 390 C HIS A 29 5.905 -3.067 8.413 1.00 0.00 C ATOM 391 O HIS A 29 5.570 -4.173 8.835 1.00 0.00 O ATOM 392 CB HIS A 29 5.343 -0.933 9.590 1.00 0.00 C ATOM 393 CG HIS A 29 3.947 -1.466 9.480 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.299 -2.098 10.519 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.075 -1.456 8.445 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.089 -2.456 10.128 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.928 -2.078 8.873 1.00 0.00 N ATOM 0 H HIS A 29 7.545 -0.383 8.624 1.00 0.00 H new ATOM 0 HA HIS A 29 6.665 -2.462 10.318 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.478 -0.493 10.578 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.475 -0.131 8.863 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.692 -2.264 11.445 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.249 -1.037 7.465 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.356 -2.970 10.732 1.00 0.00 H new ATOM 405 N GLN A 30 5.843 -2.732 7.128 1.00 0.00 N ATOM 406 CA GLN A 30 5.366 -3.669 6.117 1.00 0.00 C ATOM 407 C GLN A 30 6.073 -5.014 6.244 1.00 0.00 C ATOM 408 O GLN A 30 5.450 -6.068 6.118 1.00 0.00 O ATOM 409 CB GLN A 30 5.583 -3.095 4.716 1.00 0.00 C ATOM 410 CG GLN A 30 4.548 -2.056 4.317 1.00 0.00 C ATOM 411 CD GLN A 30 3.348 -2.666 3.619 1.00 0.00 C ATOM 412 OE1 GLN A 30 3.165 -3.883 3.626 1.00 0.00 O ATOM 413 NE2 GLN A 30 2.524 -1.821 3.011 1.00 0.00 N ATOM 0 H GLN A 30 6.117 -1.820 6.763 1.00 0.00 H new ATOM 0 HA GLN A 30 4.299 -3.824 6.277 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.575 -2.645 4.666 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.566 -3.910 3.992 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.214 -1.522 5.206 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.011 -1.321 3.659 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.715 -0.819 3.031 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.700 -2.174 2.524 1.00 0.00 H new ATOM 422 N ARG A 31 7.378 -4.969 6.494 1.00 0.00 N ATOM 423 CA ARG A 31 8.170 -6.185 6.636 1.00 0.00 C ATOM 424 C ARG A 31 7.371 -7.275 7.344 1.00 0.00 C ATOM 425 O ARG A 31 7.461 -8.453 6.995 1.00 0.00 O ATOM 426 CB ARG A 31 9.455 -5.893 7.413 1.00 0.00 C ATOM 427 CG ARG A 31 10.416 -4.972 6.678 1.00 0.00 C ATOM 428 CD ARG A 31 11.841 -5.135 7.184 1.00 0.00 C ATOM 429 NE ARG A 31 12.500 -6.298 6.595 1.00 0.00 N ATOM 430 CZ ARG A 31 13.721 -6.699 6.932 1.00 0.00 C ATOM 431 NH1 ARG A 31 14.411 -6.034 7.848 1.00 0.00 N ATOM 432 NH2 ARG A 31 14.254 -7.767 6.352 1.00 0.00 N ATOM 0 H ARG A 31 7.908 -4.105 6.602 1.00 0.00 H new ATOM 0 HA ARG A 31 8.429 -6.539 5.638 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.196 -5.443 8.371 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.961 -6.834 7.629 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.381 -5.186 5.610 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.099 -3.937 6.806 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.414 -4.237 6.951 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.831 -5.235 8.269 1.00 0.00 H new ATOM 0 HE ARG A 31 11.995 -6.831 5.887 1.00 0.00 H new ATOM 0 HH11 ARG A 31 14.005 -5.213 8.296 1.00 0.00 H new ATOM 0 HH12 ARG A 31 15.348 -6.344 8.105 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.726 -8.281 5.647 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.191 -8.074 6.612 1.00 0.00 H new ATOM 446 N THR A 32 6.589 -6.875 8.342 1.00 0.00 N ATOM 447 CA THR A 32 5.776 -7.817 9.100 1.00 0.00 C ATOM 448 C THR A 32 4.786 -8.542 8.195 1.00 0.00 C ATOM 449 O THR A 32 4.714 -9.771 8.195 1.00 0.00 O ATOM 450 CB THR A 32 5.000 -7.109 10.227 1.00 0.00 C ATOM 451 OG1 THR A 32 4.126 -6.119 9.674 1.00 0.00 O ATOM 452 CG2 THR A 32 5.956 -6.455 11.214 1.00 0.00 C ATOM 0 H THR A 32 6.502 -5.905 8.644 1.00 0.00 H new ATOM 0 HA THR A 32 6.460 -8.542 9.540 1.00 0.00 H new ATOM 0 HB THR A 32 4.411 -7.857 10.757 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.644 -5.323 9.434 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.385 -5.961 12.001 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.600 -7.216 11.656 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.569 -5.719 10.694 1.00 0.00 H new ATOM 460 N HIS A 33 4.024 -7.773 7.424 1.00 0.00 N ATOM 461 CA HIS A 33 3.038 -8.342 6.512 1.00 0.00 C ATOM 462 C HIS A 33 3.699 -9.307 5.531 1.00 0.00 C ATOM 463 O HIS A 33 3.205 -10.411 5.304 1.00 0.00 O ATOM 464 CB HIS A 33 2.318 -7.232 5.746 1.00 0.00 C ATOM 465 CG HIS A 33 1.419 -6.397 6.606 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.371 -6.923 7.331 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.418 -5.067 6.856 1.00 0.00 C ATOM 468 CE1 HIS A 33 -0.237 -5.952 7.988 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.379 -4.815 7.717 1.00 0.00 N ATOM 0 H HIS A 33 4.070 -6.754 7.413 1.00 0.00 H new ATOM 0 HA HIS A 33 2.309 -8.895 7.104 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.060 -6.586 5.276 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.729 -7.678 4.944 1.00 0.00 H new ATOM 0 HD1 HIS A 33 0.107 -7.908 7.356 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.107 -4.339 6.453 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.093 -6.068 8.637 1.00 0.00 H new