USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 13 CYS SG : rot -147:sc= -0.396 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -0.795 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.91 K(o=-6.8,f=-10!) USER MOD Set 1.4: A 33 HIS :FLIP no HD1:sc= -2.73! F(o=-7.5,f=-6.8!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -112:sc= 1.88 (180deg=-0.865) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.03 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0.0896 K(o=0.09,f=-1.6) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.117 -0.389 -5.340 1.00 0.00 N ATOM 82 CA LYS A 9 -10.489 0.854 -4.910 1.00 0.00 C ATOM 83 C LYS A 9 -9.936 1.626 -6.103 1.00 0.00 C ATOM 84 O LYS A 9 -9.019 1.177 -6.793 1.00 0.00 O ATOM 85 CB LYS A 9 -9.365 0.562 -3.912 1.00 0.00 C ATOM 86 CG LYS A 9 -9.836 0.485 -2.471 1.00 0.00 C ATOM 87 CD LYS A 9 -8.945 -0.424 -1.641 1.00 0.00 C ATOM 88 CE LYS A 9 -9.574 -0.744 -0.294 1.00 0.00 C ATOM 89 NZ LYS A 9 -10.484 -1.920 -0.372 1.00 0.00 N ATOM 0 HA LYS A 9 -11.249 1.467 -4.424 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.888 -0.381 -4.180 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.605 1.339 -3.996 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.844 1.484 -2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.861 0.117 -2.442 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.760 -1.350 -2.186 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.978 0.055 -1.487 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.789 -0.940 0.436 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.131 0.123 0.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.893 -2.106 0.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.248 -1.723 -1.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.948 -2.754 -0.687 1.00 0.00 H new ATOM 103 N PRO A 10 -10.503 2.815 -6.354 1.00 0.00 N ATOM 104 CA PRO A 10 -10.081 3.675 -7.464 1.00 0.00 C ATOM 105 C PRO A 10 -8.696 4.273 -7.239 1.00 0.00 C ATOM 106 O PRO A 10 -8.222 5.082 -8.037 1.00 0.00 O ATOM 107 CB PRO A 10 -11.143 4.778 -7.482 1.00 0.00 C ATOM 108 CG PRO A 10 -11.664 4.824 -6.087 1.00 0.00 C ATOM 109 CD PRO A 10 -11.600 3.412 -5.574 1.00 0.00 C ATOM 0 HA PRO A 10 -10.004 3.123 -8.401 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.714 5.736 -7.776 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.937 4.552 -8.194 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -11.064 5.491 -5.468 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.686 5.201 -6.065 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.395 3.382 -4.504 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.540 2.884 -5.733 1.00 0.00 H new ATOM 117 N TYR A 11 -8.052 3.869 -6.150 1.00 0.00 N ATOM 118 CA TYR A 11 -6.722 4.367 -5.820 1.00 0.00 C ATOM 119 C TYR A 11 -5.788 3.220 -5.447 1.00 0.00 C ATOM 120 O TYR A 11 -5.940 2.597 -4.396 1.00 0.00 O ATOM 121 CB TYR A 11 -6.801 5.370 -4.668 1.00 0.00 C ATOM 122 CG TYR A 11 -7.733 6.530 -4.938 1.00 0.00 C ATOM 123 CD1 TYR A 11 -9.091 6.435 -4.661 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.254 7.721 -5.471 1.00 0.00 C ATOM 125 CE1 TYR A 11 -9.945 7.492 -4.907 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.102 8.784 -5.719 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.446 8.664 -5.435 1.00 0.00 C ATOM 128 OH TYR A 11 -10.294 9.720 -5.681 1.00 0.00 O ATOM 0 H TYR A 11 -8.429 3.198 -5.481 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.320 4.867 -6.701 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.131 4.851 -3.768 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.802 5.757 -4.465 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.485 5.519 -4.246 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.202 7.817 -5.695 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.998 7.401 -4.687 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.714 9.703 -6.133 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.784 10.470 -6.052 1.00 0.00 H new ATOM 138 N SER A 12 -4.820 2.946 -6.316 1.00 0.00 N ATOM 139 CA SER A 12 -3.863 1.872 -6.081 1.00 0.00 C ATOM 140 C SER A 12 -2.438 2.347 -6.347 1.00 0.00 C ATOM 141 O SER A 12 -2.199 3.166 -7.236 1.00 0.00 O ATOM 142 CB SER A 12 -4.186 0.669 -6.968 1.00 0.00 C ATOM 143 OG SER A 12 -4.449 1.074 -8.301 1.00 0.00 O ATOM 0 H SER A 12 -4.678 3.453 -7.189 1.00 0.00 H new ATOM 0 HA SER A 12 -3.939 1.573 -5.035 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.350 -0.031 -6.955 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.051 0.140 -6.568 1.00 0.00 H new ATOM 0 HG SER A 12 -4.651 0.287 -8.848 1.00 0.00 H new ATOM 149 N CYS A 13 -1.493 1.827 -5.571 1.00 0.00 N ATOM 150 CA CYS A 13 -0.090 2.197 -5.721 1.00 0.00 C ATOM 151 C CYS A 13 0.540 1.471 -6.907 1.00 0.00 C ATOM 152 O CYS A 13 0.068 0.414 -7.322 1.00 0.00 O ATOM 153 CB CYS A 13 0.684 1.873 -4.441 1.00 0.00 C ATOM 154 SG CYS A 13 2.473 2.197 -4.552 1.00 0.00 S ATOM 0 H CYS A 13 -1.673 1.148 -4.832 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.040 3.270 -5.906 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.270 2.459 -3.620 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.530 0.823 -4.192 1.00 0.00 H new ATOM 0 HG CYS A 13 3.116 1.337 -3.819 1.00 0.00 H new ATOM 159 N ASN A 14 1.608 2.049 -7.446 1.00 0.00 N ATOM 160 CA ASN A 14 2.303 1.458 -8.585 1.00 0.00 C ATOM 161 C ASN A 14 3.747 1.123 -8.226 1.00 0.00 C ATOM 162 O ASN A 14 4.295 0.122 -8.686 1.00 0.00 O ATOM 163 CB ASN A 14 2.271 2.413 -9.779 1.00 0.00 C ATOM 164 CG ASN A 14 0.940 3.126 -9.915 1.00 0.00 C ATOM 165 OD1 ASN A 14 0.009 2.612 -10.536 1.00 0.00 O ATOM 166 ND2 ASN A 14 0.843 4.315 -9.333 1.00 0.00 N ATOM 0 H ASN A 14 2.011 2.925 -7.113 1.00 0.00 H new ATOM 0 HA ASN A 14 1.790 0.534 -8.853 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.066 3.151 -9.671 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.476 1.855 -10.693 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.029 4.841 -9.390 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.640 4.702 -8.829 1.00 0.00 H new ATOM 173 N GLU A 15 4.358 1.967 -7.400 1.00 0.00 N ATOM 174 CA GLU A 15 5.739 1.759 -6.979 1.00 0.00 C ATOM 175 C GLU A 15 5.928 0.358 -6.406 1.00 0.00 C ATOM 176 O GLU A 15 6.614 -0.478 -6.995 1.00 0.00 O ATOM 177 CB GLU A 15 6.141 2.806 -5.939 1.00 0.00 C ATOM 178 CG GLU A 15 5.523 4.173 -6.180 1.00 0.00 C ATOM 179 CD GLU A 15 6.385 5.305 -5.655 1.00 0.00 C ATOM 180 OE1 GLU A 15 7.627 5.178 -5.710 1.00 0.00 O ATOM 181 OE2 GLU A 15 5.820 6.316 -5.190 1.00 0.00 O ATOM 0 H GLU A 15 3.919 2.801 -7.009 1.00 0.00 H new ATOM 0 HA GLU A 15 6.379 1.863 -7.855 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.849 2.454 -4.950 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.227 2.903 -5.935 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.361 4.311 -7.249 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.545 4.215 -5.701 1.00 0.00 H new ATOM 188 N CYS A 16 5.315 0.108 -5.254 1.00 0.00 N ATOM 189 CA CYS A 16 5.416 -1.190 -4.599 1.00 0.00 C ATOM 190 C CYS A 16 4.167 -2.028 -4.857 1.00 0.00 C ATOM 191 O CYS A 16 4.246 -3.242 -5.035 1.00 0.00 O ATOM 192 CB CYS A 16 5.622 -1.011 -3.094 1.00 0.00 C ATOM 193 SG CYS A 16 4.118 -0.521 -2.191 1.00 0.00 S ATOM 0 H CYS A 16 4.742 0.788 -4.754 1.00 0.00 H new ATOM 0 HA CYS A 16 6.276 -1.714 -5.016 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.996 -1.945 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.393 -0.258 -2.931 1.00 0.00 H new ATOM 0 HG CYS A 16 4.393 -0.396 -0.927 1.00 0.00 H new ATOM 198 N GLY A 17 3.012 -1.368 -4.875 1.00 0.00 N ATOM 199 CA GLY A 17 1.762 -2.067 -5.111 1.00 0.00 C ATOM 200 C GLY A 17 0.856 -2.061 -3.897 1.00 0.00 C ATOM 201 O GLY A 17 1.216 -2.583 -2.841 1.00 0.00 O ATOM 0 H GLY A 17 2.920 -0.362 -4.730 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.243 -1.603 -5.950 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.974 -3.097 -5.397 1.00 0.00 H new ATOM 205 N LYS A 18 -0.324 -1.468 -4.044 1.00 0.00 N ATOM 206 CA LYS A 18 -1.286 -1.394 -2.950 1.00 0.00 C ATOM 207 C LYS A 18 -2.601 -0.784 -3.423 1.00 0.00 C ATOM 208 O LYS A 18 -2.704 -0.307 -4.552 1.00 0.00 O ATOM 209 CB LYS A 18 -0.714 -0.569 -1.795 1.00 0.00 C ATOM 210 CG LYS A 18 -1.541 -0.648 -0.524 1.00 0.00 C ATOM 211 CD LYS A 18 -0.676 -0.487 0.715 1.00 0.00 C ATOM 212 CE LYS A 18 -1.433 -0.869 1.977 1.00 0.00 C ATOM 213 NZ LYS A 18 -2.323 0.230 2.445 1.00 0.00 N ATOM 0 H LYS A 18 -0.638 -1.031 -4.911 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.481 -2.408 -2.601 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.299 -0.911 -1.582 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.639 0.473 -2.106 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.306 0.128 -0.538 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.059 -1.606 -0.485 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.214 -1.109 0.622 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.337 0.546 0.792 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.028 -1.762 1.787 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.723 -1.121 2.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.962 0.610 3.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.344 0.987 1.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.285 -0.139 2.587 1.00 0.00 H new ATOM 227 N ALA A 19 -3.604 -0.802 -2.551 1.00 0.00 N ATOM 228 CA ALA A 19 -4.911 -0.248 -2.878 1.00 0.00 C ATOM 229 C ALA A 19 -5.365 0.750 -1.818 1.00 0.00 C ATOM 230 O ALA A 19 -4.872 0.740 -0.690 1.00 0.00 O ATOM 231 CB ALA A 19 -5.935 -1.363 -3.028 1.00 0.00 C ATOM 0 H ALA A 19 -3.536 -1.195 -1.612 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.826 0.282 -3.827 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.907 -0.934 -3.272 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.625 -2.037 -3.827 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.008 -1.918 -2.093 1.00 0.00 H new ATOM 237 N PHE A 20 -6.307 1.612 -2.188 1.00 0.00 N ATOM 238 CA PHE A 20 -6.826 2.619 -1.269 1.00 0.00 C ATOM 239 C PHE A 20 -8.183 3.134 -1.738 1.00 0.00 C ATOM 240 O PHE A 20 -8.430 3.269 -2.937 1.00 0.00 O ATOM 241 CB PHE A 20 -5.841 3.783 -1.145 1.00 0.00 C ATOM 242 CG PHE A 20 -4.521 3.390 -0.546 1.00 0.00 C ATOM 243 CD1 PHE A 20 -4.363 3.321 0.829 1.00 0.00 C ATOM 244 CD2 PHE A 20 -3.439 3.089 -1.357 1.00 0.00 C ATOM 245 CE1 PHE A 20 -3.149 2.960 1.383 1.00 0.00 C ATOM 246 CE2 PHE A 20 -2.222 2.728 -0.808 1.00 0.00 C ATOM 247 CZ PHE A 20 -2.078 2.662 0.563 1.00 0.00 C ATOM 0 H PHE A 20 -6.726 1.633 -3.118 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.952 2.153 -0.292 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.670 4.210 -2.133 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.290 4.565 -0.533 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.197 3.552 1.475 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.547 3.137 -2.431 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.038 2.911 2.456 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.385 2.498 -1.451 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.129 2.378 0.994 1.00 0.00 H new ATOM 257 N THR A 21 -9.063 3.421 -0.783 1.00 0.00 N ATOM 258 CA THR A 21 -10.396 3.920 -1.096 1.00 0.00 C ATOM 259 C THR A 21 -10.365 5.412 -1.408 1.00 0.00 C ATOM 260 O THR A 21 -11.084 5.887 -2.288 1.00 0.00 O ATOM 261 CB THR A 21 -11.376 3.670 0.066 1.00 0.00 C ATOM 262 OG1 THR A 21 -11.322 2.296 0.465 1.00 0.00 O ATOM 263 CG2 THR A 21 -12.798 4.030 -0.339 1.00 0.00 C ATOM 0 H THR A 21 -8.876 3.316 0.214 1.00 0.00 H new ATOM 0 HA THR A 21 -10.740 3.375 -1.975 1.00 0.00 H new ATOM 0 HB THR A 21 -11.082 4.303 0.903 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.946 2.146 1.205 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.472 3.845 0.497 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.842 5.084 -0.615 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.100 3.419 -1.190 1.00 0.00 H new ATOM 271 N PHE A 22 -9.529 6.147 -0.683 1.00 0.00 N ATOM 272 CA PHE A 22 -9.405 7.586 -0.883 1.00 0.00 C ATOM 273 C PHE A 22 -7.984 7.957 -1.297 1.00 0.00 C ATOM 274 O PHE A 22 -7.029 7.241 -0.995 1.00 0.00 O ATOM 275 CB PHE A 22 -9.787 8.334 0.396 1.00 0.00 C ATOM 276 CG PHE A 22 -11.246 8.683 0.473 1.00 0.00 C ATOM 277 CD1 PHE A 22 -11.774 9.691 -0.318 1.00 0.00 C ATOM 278 CD2 PHE A 22 -12.090 8.003 1.337 1.00 0.00 C ATOM 279 CE1 PHE A 22 -13.116 10.014 -0.250 1.00 0.00 C ATOM 280 CE2 PHE A 22 -13.433 8.322 1.409 1.00 0.00 C ATOM 281 CZ PHE A 22 -13.946 9.329 0.616 1.00 0.00 C ATOM 0 H PHE A 22 -8.927 5.770 0.049 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.085 7.877 -1.683 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.522 7.722 1.258 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.199 9.249 0.462 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -11.129 10.231 -0.996 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -11.694 7.215 1.961 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -13.515 10.801 -0.873 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -14.081 7.784 2.085 1.00 0.00 H new ATOM 0 HZ PHE A 22 -14.995 9.581 0.673 1.00 0.00 H new ATOM 291 N LYS A 23 -7.852 9.082 -1.992 1.00 0.00 N ATOM 292 CA LYS A 23 -6.549 9.551 -2.449 1.00 0.00 C ATOM 293 C LYS A 23 -5.594 9.732 -1.275 1.00 0.00 C ATOM 294 O LYS A 23 -4.594 9.023 -1.160 1.00 0.00 O ATOM 295 CB LYS A 23 -6.697 10.871 -3.209 1.00 0.00 C ATOM 296 CG LYS A 23 -5.449 11.276 -3.974 1.00 0.00 C ATOM 297 CD LYS A 23 -5.471 10.743 -5.397 1.00 0.00 C ATOM 298 CE LYS A 23 -4.220 11.148 -6.163 1.00 0.00 C ATOM 299 NZ LYS A 23 -4.286 10.734 -7.592 1.00 0.00 N ATOM 0 H LYS A 23 -8.632 9.686 -2.251 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.134 8.798 -3.119 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.530 10.787 -3.907 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.952 11.661 -2.502 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.369 12.363 -3.993 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.566 10.900 -3.457 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.552 9.656 -5.378 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.354 11.119 -5.914 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.092 12.229 -6.104 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.345 10.697 -5.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.415 11.028 -8.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.383 9.700 -7.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.106 11.184 -8.046 1.00 0.00 H new ATOM 313 N SER A 24 -5.908 10.686 -0.403 1.00 0.00 N ATOM 314 CA SER A 24 -5.076 10.962 0.762 1.00 0.00 C ATOM 315 C SER A 24 -4.449 9.678 1.297 1.00 0.00 C ATOM 316 O SER A 24 -3.256 9.637 1.597 1.00 0.00 O ATOM 317 CB SER A 24 -5.904 11.634 1.858 1.00 0.00 C ATOM 318 OG SER A 24 -7.129 10.952 2.064 1.00 0.00 O ATOM 0 H SER A 24 -6.733 11.281 -0.482 1.00 0.00 H new ATOM 0 HA SER A 24 -4.276 11.636 0.456 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.335 11.654 2.787 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.103 12.670 1.584 1.00 0.00 H new ATOM 0 HG SER A 24 -7.638 11.401 2.771 1.00 0.00 H new ATOM 324 N GLN A 25 -5.262 8.633 1.414 1.00 0.00 N ATOM 325 CA GLN A 25 -4.787 7.349 1.915 1.00 0.00 C ATOM 326 C GLN A 25 -3.612 6.842 1.085 1.00 0.00 C ATOM 327 O GLN A 25 -2.608 6.381 1.629 1.00 0.00 O ATOM 328 CB GLN A 25 -5.920 6.321 1.897 1.00 0.00 C ATOM 329 CG GLN A 25 -7.101 6.702 2.775 1.00 0.00 C ATOM 330 CD GLN A 25 -8.131 5.594 2.880 1.00 0.00 C ATOM 331 OE1 GLN A 25 -8.293 4.791 1.961 1.00 0.00 O ATOM 332 NE2 GLN A 25 -8.834 5.545 4.005 1.00 0.00 N ATOM 0 H GLN A 25 -6.252 8.650 1.169 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.449 7.490 2.942 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.267 6.193 0.872 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.530 5.357 2.225 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.741 6.954 3.772 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.575 7.597 2.372 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.667 6.231 4.741 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -9.541 4.821 4.133 1.00 0.00 H new ATOM 341 N LEU A 26 -3.743 6.931 -0.234 1.00 0.00 N ATOM 342 CA LEU A 26 -2.692 6.482 -1.140 1.00 0.00 C ATOM 343 C LEU A 26 -1.489 7.419 -1.086 1.00 0.00 C ATOM 344 O LEU A 26 -0.351 6.995 -1.288 1.00 0.00 O ATOM 345 CB LEU A 26 -3.225 6.399 -2.571 1.00 0.00 C ATOM 346 CG LEU A 26 -2.192 6.091 -3.655 1.00 0.00 C ATOM 347 CD1 LEU A 26 -1.517 4.756 -3.386 1.00 0.00 C ATOM 348 CD2 LEU A 26 -2.845 6.093 -5.030 1.00 0.00 C ATOM 0 H LEU A 26 -4.567 7.310 -0.700 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.371 5.490 -0.821 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.998 5.631 -2.605 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.706 7.347 -2.814 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.430 6.870 -3.635 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.785 4.554 -4.168 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.015 4.791 -2.419 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.266 3.965 -3.377 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.095 5.872 -5.789 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.628 5.335 -5.062 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.280 7.073 -5.225 1.00 0.00 H new ATOM 360 N ILE A 27 -1.750 8.692 -0.810 1.00 0.00 N ATOM 361 CA ILE A 27 -0.689 9.688 -0.726 1.00 0.00 C ATOM 362 C ILE A 27 0.252 9.391 0.436 1.00 0.00 C ATOM 363 O ILE A 27 1.473 9.474 0.297 1.00 0.00 O ATOM 364 CB ILE A 27 -1.261 11.108 -0.560 1.00 0.00 C ATOM 365 CG1 ILE A 27 -2.385 11.350 -1.569 1.00 0.00 C ATOM 366 CG2 ILE A 27 -0.161 12.145 -0.725 1.00 0.00 C ATOM 367 CD1 ILE A 27 -2.000 11.019 -2.994 1.00 0.00 C ATOM 0 H ILE A 27 -2.687 9.058 -0.641 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.133 9.637 -1.662 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.674 11.202 0.444 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.251 10.751 -1.287 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.690 12.395 -1.517 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.581 13.144 -0.605 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.609 11.982 0.029 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.279 12.054 -1.718 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.845 11.215 -3.654 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.154 11.637 -3.295 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.723 9.967 -3.061 1.00 0.00 H new ATOM 379 N VAL A 28 -0.323 9.044 1.583 1.00 0.00 N ATOM 380 CA VAL A 28 0.464 8.732 2.770 1.00 0.00 C ATOM 381 C VAL A 28 1.328 7.496 2.547 1.00 0.00 C ATOM 382 O VAL A 28 2.496 7.463 2.934 1.00 0.00 O ATOM 383 CB VAL A 28 -0.438 8.501 3.997 1.00 0.00 C ATOM 384 CG1 VAL A 28 0.404 8.257 5.240 1.00 0.00 C ATOM 385 CG2 VAL A 28 -1.374 9.683 4.200 1.00 0.00 C ATOM 0 H VAL A 28 -1.332 8.972 1.715 1.00 0.00 H new ATOM 0 HA VAL A 28 1.107 9.592 2.959 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.045 7.613 3.819 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.250 8.096 6.097 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.028 7.376 5.089 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.038 9.124 5.426 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.004 9.503 5.071 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.788 10.588 4.357 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.002 9.806 3.317 1.00 0.00 H new ATOM 395 N HIS A 29 0.745 6.479 1.920 1.00 0.00 N ATOM 396 CA HIS A 29 1.462 5.239 1.644 1.00 0.00 C ATOM 397 C HIS A 29 2.505 5.447 0.550 1.00 0.00 C ATOM 398 O HIS A 29 3.532 4.767 0.519 1.00 0.00 O ATOM 399 CB HIS A 29 0.483 4.141 1.229 1.00 0.00 C ATOM 400 CG HIS A 29 1.112 3.055 0.411 1.00 0.00 C ATOM 401 ND1 HIS A 29 1.609 1.892 0.959 1.00 0.00 N ATOM 402 CD2 HIS A 29 1.321 2.961 -0.923 1.00 0.00 C ATOM 403 CE1 HIS A 29 2.099 1.129 -0.003 1.00 0.00 C ATOM 404 NE2 HIS A 29 1.936 1.755 -1.154 1.00 0.00 N ATOM 0 H HIS A 29 -0.221 6.489 1.594 1.00 0.00 H new ATOM 0 HA HIS A 29 1.974 4.933 2.556 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.042 3.702 2.124 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.331 4.588 0.659 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.054 3.697 -1.667 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.555 0.159 0.130 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.221 1.400 -2.067 1.00 0.00 H new ATOM 412 N LYS A 30 2.235 6.389 -0.347 1.00 0.00 N ATOM 413 CA LYS A 30 3.150 6.687 -1.443 1.00 0.00 C ATOM 414 C LYS A 30 4.393 7.408 -0.933 1.00 0.00 C ATOM 415 O LYS A 30 5.479 7.267 -1.494 1.00 0.00 O ATOM 416 CB LYS A 30 2.449 7.543 -2.501 1.00 0.00 C ATOM 417 CG LYS A 30 1.690 6.730 -3.535 1.00 0.00 C ATOM 418 CD LYS A 30 1.478 7.517 -4.817 1.00 0.00 C ATOM 419 CE LYS A 30 0.761 6.685 -5.870 1.00 0.00 C ATOM 420 NZ LYS A 30 0.736 7.368 -7.193 1.00 0.00 N ATOM 0 H LYS A 30 1.390 6.960 -0.337 1.00 0.00 H new ATOM 0 HA LYS A 30 3.458 5.743 -1.893 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.756 8.223 -2.005 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.192 8.159 -3.009 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.240 5.815 -3.755 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.725 6.431 -3.127 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.897 8.414 -4.603 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.441 7.847 -5.206 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.256 5.719 -5.969 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.260 6.488 -5.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.239 6.770 -7.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.241 8.278 -7.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.710 7.534 -7.517 1.00 0.00 H new ATOM 434 N GLY A 31 4.227 8.182 0.136 1.00 0.00 N ATOM 435 CA GLY A 31 5.345 8.912 0.704 1.00 0.00 C ATOM 436 C GLY A 31 6.488 8.002 1.107 1.00 0.00 C ATOM 437 O GLY A 31 7.643 8.426 1.153 1.00 0.00 O ATOM 0 H GLY A 31 3.338 8.316 0.618 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.704 9.642 -0.022 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.005 9.470 1.576 1.00 0.00 H new ATOM 441 N VAL A 32 6.167 6.746 1.401 1.00 0.00 N ATOM 442 CA VAL A 32 7.175 5.772 1.802 1.00 0.00 C ATOM 443 C VAL A 32 8.191 5.543 0.689 1.00 0.00 C ATOM 444 O VAL A 32 9.334 5.162 0.946 1.00 0.00 O ATOM 445 CB VAL A 32 6.535 4.425 2.184 1.00 0.00 C ATOM 446 CG1 VAL A 32 5.364 4.639 3.130 1.00 0.00 C ATOM 447 CG2 VAL A 32 6.092 3.674 0.937 1.00 0.00 C ATOM 0 H VAL A 32 5.216 6.379 1.369 1.00 0.00 H new ATOM 0 HA VAL A 32 7.683 6.184 2.674 1.00 0.00 H new ATOM 0 HB VAL A 32 7.282 3.821 2.699 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.925 3.676 3.389 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.714 5.133 4.036 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.613 5.262 2.644 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.642 2.724 1.225 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.361 4.272 0.393 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.956 3.487 0.299 1.00 0.00 H new ATOM 457 N HIS A 33 7.768 5.777 -0.549 1.00 0.00 N ATOM 458 CA HIS A 33 8.641 5.596 -1.703 1.00 0.00 C ATOM 459 C HIS A 33 9.294 6.916 -2.102 1.00 0.00 C ATOM 460 O HIS A 33 10.329 6.934 -2.769 1.00 0.00 O ATOM 461 CB HIS A 33 7.852 5.027 -2.882 1.00 0.00 C ATOM 462 CG HIS A 33 6.880 3.957 -2.492 1.00 0.00 C ATOM 463 ND1 HIS A 33 5.527 3.932 -2.533 1.00 0.00 N flip ATOM 464 CD2 HIS A 33 7.269 2.734 -1.987 1.00 0.00 C flip ATOM 465 CE1 HIS A 33 5.128 2.706 -2.058 1.00 0.00 C flip ATOM 466 NE2 HIS A 33 6.198 2.002 -1.736 1.00 0.00 N flip ATOM 0 H HIS A 33 6.826 6.092 -0.779 1.00 0.00 H new ATOM 0 HA HIS A 33 9.425 4.891 -1.427 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.311 5.837 -3.371 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.550 4.622 -3.614 1.00 0.00 H new ATOM 0 HD2 HIS A 33 8.290 2.423 -1.822 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.105 2.372 -1.963 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.198 1.055 -1.358 1.00 0.00 H new