USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 159 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 24 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 26 SER OG : rot 180:sc=-0.00589 USER MOD Set 2.1: A 15 CYS SG : rot -144:sc= -0.887 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= 0.104 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.965 K(o=-1.7,f=-4.2) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= -0.726 (180deg=-1.26) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -150:sc= -0.311 (180deg=-1.32!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.103 X(o=-0.1,f=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 CYS SG : rot 180:sc= -0.0655 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -49:sc= 1.24 USER MOD Single : A 32 GLN : amide:sc= -0.251 K(o=-0.25,f=-1) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.382 -10.300 -2.622 1.00 0.00 N ATOM 100 CA LYS A 11 -3.328 -9.191 -2.596 1.00 0.00 C ATOM 101 C LYS A 11 -3.601 -8.675 -4.005 1.00 0.00 C ATOM 102 O LYS A 11 -2.807 -8.866 -4.926 1.00 0.00 O ATOM 103 CB LYS A 11 -2.791 -8.056 -1.721 1.00 0.00 C ATOM 104 CG LYS A 11 -3.124 -8.214 -0.247 1.00 0.00 C ATOM 105 CD LYS A 11 -2.155 -7.439 0.630 1.00 0.00 C ATOM 106 CE LYS A 11 -2.459 -7.637 2.107 1.00 0.00 C ATOM 107 NZ LYS A 11 -1.755 -6.638 2.957 1.00 0.00 N ATOM 0 HA LYS A 11 -4.265 -9.555 -2.174 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.709 -8.001 -1.836 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.198 -7.110 -2.077 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.140 -7.866 -0.063 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.095 -9.270 0.022 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.135 -7.762 0.421 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.210 -6.378 0.385 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.534 -7.559 2.270 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.163 -8.642 2.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.173 -6.636 3.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.747 -6.886 3.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.852 -5.693 2.535 1.00 0.00 H new ATOM 121 N PRO A 12 -4.749 -8.004 -4.178 1.00 0.00 N ATOM 122 CA PRO A 12 -5.152 -7.444 -5.472 1.00 0.00 C ATOM 123 C PRO A 12 -4.284 -6.262 -5.887 1.00 0.00 C ATOM 124 O PRO A 12 -4.232 -5.900 -7.063 1.00 0.00 O ATOM 125 CB PRO A 12 -6.594 -6.990 -5.229 1.00 0.00 C ATOM 126 CG PRO A 12 -6.670 -6.742 -3.762 1.00 0.00 C ATOM 127 CD PRO A 12 -5.743 -7.738 -3.124 1.00 0.00 C ATOM 0 HA PRO A 12 -5.050 -8.169 -6.280 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.826 -6.088 -5.796 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.307 -7.754 -5.539 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.370 -5.722 -3.523 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.689 -6.869 -3.397 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.277 -7.335 -2.225 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.270 -8.646 -2.830 1.00 0.00 H new ATOM 135 N PHE A 13 -3.603 -5.663 -4.916 1.00 0.00 N ATOM 136 CA PHE A 13 -2.737 -4.520 -5.181 1.00 0.00 C ATOM 137 C PHE A 13 -1.526 -4.528 -4.254 1.00 0.00 C ATOM 138 O PHE A 13 -1.646 -4.277 -3.054 1.00 0.00 O ATOM 139 CB PHE A 13 -3.515 -3.213 -5.011 1.00 0.00 C ATOM 140 CG PHE A 13 -4.639 -3.052 -5.995 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.814 -3.771 -5.848 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.520 -2.181 -7.066 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.849 -3.625 -6.753 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.552 -2.030 -7.973 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.718 -2.753 -7.816 1.00 0.00 C ATOM 0 H PHE A 13 -3.634 -5.950 -3.938 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.385 -4.594 -6.210 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.919 -3.169 -4.000 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.827 -2.374 -5.116 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.923 -4.453 -5.018 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.610 -1.613 -7.194 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.759 -4.193 -6.629 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.447 -1.347 -8.803 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.526 -2.637 -8.523 1.00 0.00 H new ATOM 155 N LYS A 14 -0.359 -4.820 -4.817 1.00 0.00 N ATOM 156 CA LYS A 14 0.876 -4.861 -4.043 1.00 0.00 C ATOM 157 C LYS A 14 1.982 -4.074 -4.740 1.00 0.00 C ATOM 158 O LYS A 14 1.892 -3.781 -5.933 1.00 0.00 O ATOM 159 CB LYS A 14 1.322 -6.310 -3.833 1.00 0.00 C ATOM 160 CG LYS A 14 1.179 -7.177 -5.072 1.00 0.00 C ATOM 161 CD LYS A 14 2.116 -8.372 -5.028 1.00 0.00 C ATOM 162 CE LYS A 14 2.066 -9.167 -6.323 1.00 0.00 C ATOM 163 NZ LYS A 14 2.951 -10.364 -6.274 1.00 0.00 N ATOM 0 H LYS A 14 -0.242 -5.032 -5.808 1.00 0.00 H new ATOM 0 HA LYS A 14 0.683 -4.402 -3.073 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.364 -6.318 -3.513 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.737 -6.748 -3.024 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.149 -7.524 -5.157 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.389 -6.581 -5.960 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.135 -8.030 -4.849 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.845 -9.018 -4.193 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.040 -9.481 -6.517 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.366 -8.528 -7.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.889 -10.879 -7.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.934 -10.063 -6.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.650 -10.987 -5.498 1.00 0.00 H new ATOM 177 N CYS A 15 3.024 -3.736 -3.989 1.00 0.00 N ATOM 178 CA CYS A 15 4.148 -2.984 -4.534 1.00 0.00 C ATOM 179 C CYS A 15 4.948 -3.836 -5.515 1.00 0.00 C ATOM 180 O CYS A 15 5.025 -5.056 -5.373 1.00 0.00 O ATOM 181 CB CYS A 15 5.058 -2.496 -3.405 1.00 0.00 C ATOM 182 SG CYS A 15 6.374 -1.360 -3.949 1.00 0.00 S ATOM 0 H CYS A 15 3.114 -3.971 -3.001 1.00 0.00 H new ATOM 0 HA CYS A 15 3.750 -2.122 -5.069 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.449 -1.995 -2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.515 -3.360 -2.922 1.00 0.00 H new ATOM 0 HG CYS A 15 7.451 -1.579 -3.255 1.00 0.00 H new ATOM 187 N GLU A 16 5.542 -3.183 -6.509 1.00 0.00 N ATOM 188 CA GLU A 16 6.336 -3.881 -7.514 1.00 0.00 C ATOM 189 C GLU A 16 7.803 -3.948 -7.099 1.00 0.00 C ATOM 190 O GLU A 16 8.551 -4.807 -7.563 1.00 0.00 O ATOM 191 CB GLU A 16 6.209 -3.185 -8.870 1.00 0.00 C ATOM 192 CG GLU A 16 7.271 -2.125 -9.112 1.00 0.00 C ATOM 193 CD GLU A 16 7.210 -1.546 -10.512 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.831 -2.286 -11.444 1.00 0.00 O ATOM 195 OE2 GLU A 16 7.542 -0.353 -10.675 1.00 0.00 O ATOM 0 H GLU A 16 5.489 -2.173 -6.640 1.00 0.00 H new ATOM 0 HA GLU A 16 5.954 -4.898 -7.599 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.268 -3.934 -9.660 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.224 -2.723 -8.941 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.149 -1.322 -8.385 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.257 -2.559 -8.945 1.00 0.00 H new ATOM 202 N GLU A 17 8.205 -3.033 -6.222 1.00 0.00 N ATOM 203 CA GLU A 17 9.583 -2.987 -5.746 1.00 0.00 C ATOM 204 C GLU A 17 9.857 -4.121 -4.762 1.00 0.00 C ATOM 205 O GLU A 17 10.686 -4.994 -5.019 1.00 0.00 O ATOM 206 CB GLU A 17 9.871 -1.639 -5.080 1.00 0.00 C ATOM 207 CG GLU A 17 10.067 -0.502 -6.068 1.00 0.00 C ATOM 208 CD GLU A 17 11.178 -0.778 -7.063 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.230 -1.306 -6.644 1.00 0.00 O ATOM 210 OE2 GLU A 17 10.997 -0.466 -8.258 1.00 0.00 O ATOM 0 H GLU A 17 7.597 -2.315 -5.827 1.00 0.00 H new ATOM 0 HA GLU A 17 10.242 -3.108 -6.606 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.047 -1.390 -4.411 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.765 -1.732 -4.463 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.136 -0.330 -6.608 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.293 0.414 -5.522 1.00 0.00 H new ATOM 217 N CYS A 18 9.154 -4.101 -3.635 1.00 0.00 N ATOM 218 CA CYS A 18 9.320 -5.126 -2.611 1.00 0.00 C ATOM 219 C CYS A 18 8.193 -6.152 -2.681 1.00 0.00 C ATOM 220 O CYS A 18 8.439 -7.356 -2.747 1.00 0.00 O ATOM 221 CB CYS A 18 9.358 -4.487 -1.222 1.00 0.00 C ATOM 222 SG CYS A 18 8.004 -3.308 -0.908 1.00 0.00 S ATOM 0 H CYS A 18 8.463 -3.386 -3.407 1.00 0.00 H new ATOM 0 HA CYS A 18 10.265 -5.638 -2.794 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.321 -5.275 -0.470 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.310 -3.972 -1.097 1.00 0.00 H new ATOM 0 HG CYS A 18 8.121 -2.822 0.292 1.00 0.00 H new ATOM 227 N GLY A 19 6.955 -5.666 -2.665 1.00 0.00 N ATOM 228 CA GLY A 19 5.809 -6.554 -2.727 1.00 0.00 C ATOM 229 C GLY A 19 4.818 -6.300 -1.609 1.00 0.00 C ATOM 230 O GLY A 19 4.011 -7.168 -1.274 1.00 0.00 O ATOM 0 H GLY A 19 6.726 -4.674 -2.610 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.308 -6.430 -3.687 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.151 -7.588 -2.677 1.00 0.00 H new ATOM 234 N LYS A 20 4.877 -5.106 -1.028 1.00 0.00 N ATOM 235 CA LYS A 20 3.978 -4.739 0.060 1.00 0.00 C ATOM 236 C LYS A 20 2.537 -5.106 -0.278 1.00 0.00 C ATOM 237 O LYS A 20 2.192 -5.301 -1.443 1.00 0.00 O ATOM 238 CB LYS A 20 4.080 -3.240 0.349 1.00 0.00 C ATOM 239 CG LYS A 20 3.825 -2.881 1.802 1.00 0.00 C ATOM 240 CD LYS A 20 5.109 -2.895 2.614 1.00 0.00 C ATOM 241 CE LYS A 20 5.357 -4.258 3.242 1.00 0.00 C ATOM 242 NZ LYS A 20 4.192 -4.719 4.046 1.00 0.00 N ATOM 0 H LYS A 20 5.538 -4.376 -1.293 1.00 0.00 H new ATOM 0 HA LYS A 20 4.277 -5.295 0.949 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.073 -2.891 0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.365 -2.708 -0.279 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.368 -1.893 1.859 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.114 -3.586 2.232 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.949 -2.631 1.972 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.054 -2.138 3.396 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.568 -4.986 2.458 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.241 -4.209 3.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.525 -5.323 4.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.692 -3.895 4.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.544 -5.261 3.439 1.00 0.00 H new ATOM 256 N GLY A 21 1.697 -5.196 0.749 1.00 0.00 N ATOM 257 CA GLY A 21 0.303 -5.538 0.540 1.00 0.00 C ATOM 258 C GLY A 21 -0.615 -4.339 0.674 1.00 0.00 C ATOM 259 O GLY A 21 -0.430 -3.503 1.559 1.00 0.00 O ATOM 0 H GLY A 21 1.958 -5.038 1.722 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.184 -5.974 -0.452 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.007 -6.300 1.261 1.00 0.00 H new ATOM 263 N PHE A 22 -1.606 -4.252 -0.207 1.00 0.00 N ATOM 264 CA PHE A 22 -2.554 -3.144 -0.185 1.00 0.00 C ATOM 265 C PHE A 22 -3.914 -3.582 -0.722 1.00 0.00 C ATOM 266 O PHE A 22 -4.071 -4.702 -1.207 1.00 0.00 O ATOM 267 CB PHE A 22 -2.020 -1.972 -1.010 1.00 0.00 C ATOM 268 CG PHE A 22 -0.673 -1.485 -0.559 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.526 -0.849 0.664 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.446 -1.661 -1.357 1.00 0.00 C ATOM 271 CE1 PHE A 22 0.713 -0.400 1.083 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.686 -1.215 -0.943 1.00 0.00 C ATOM 273 CZ PHE A 22 1.820 -0.582 0.278 1.00 0.00 C ATOM 0 H PHE A 22 -1.774 -4.936 -0.945 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.677 -2.824 0.850 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.957 -2.273 -2.056 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.731 -1.148 -0.958 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.389 -0.703 1.297 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.348 -2.153 -2.314 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.815 0.092 2.039 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.551 -1.361 -1.573 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.788 -0.230 0.602 1.00 0.00 H new ATOM 283 N TYR A 23 -4.893 -2.689 -0.631 1.00 0.00 N ATOM 284 CA TYR A 23 -6.241 -2.983 -1.104 1.00 0.00 C ATOM 285 C TYR A 23 -6.680 -1.973 -2.160 1.00 0.00 C ATOM 286 O TYR A 23 -7.481 -2.285 -3.041 1.00 0.00 O ATOM 287 CB TYR A 23 -7.227 -2.976 0.065 1.00 0.00 C ATOM 288 CG TYR A 23 -6.876 -3.959 1.160 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.575 -5.282 0.861 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.845 -3.564 2.491 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.255 -6.184 1.858 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.524 -4.458 3.494 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.230 -5.767 3.172 1.00 0.00 C ATOM 294 OH TYR A 23 -5.910 -6.661 4.168 1.00 0.00 O ATOM 0 H TYR A 23 -4.779 -1.756 -0.234 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.232 -3.974 -1.557 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.268 -1.973 0.489 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.224 -3.204 -0.311 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.591 -5.611 -0.168 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.076 -2.540 2.746 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -6.026 -7.210 1.609 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.503 -4.134 4.524 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.937 -6.207 5.036 1.00 0.00 H new ATOM 304 N THR A 24 -6.147 -0.758 -2.065 1.00 0.00 N ATOM 305 CA THR A 24 -6.483 0.300 -3.010 1.00 0.00 C ATOM 306 C THR A 24 -5.240 0.803 -3.735 1.00 0.00 C ATOM 307 O THR A 24 -4.148 0.832 -3.169 1.00 0.00 O ATOM 308 CB THR A 24 -7.168 1.486 -2.305 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.321 1.996 -1.270 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.504 1.065 -1.713 1.00 0.00 C ATOM 0 H THR A 24 -5.481 -0.483 -1.343 1.00 0.00 H new ATOM 0 HA THR A 24 -7.174 -0.130 -3.735 1.00 0.00 H new ATOM 0 HB THR A 24 -7.346 2.266 -3.045 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.763 2.751 -0.828 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.969 1.919 -1.220 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.157 0.705 -2.508 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.345 0.269 -0.986 1.00 0.00 H new ATOM 318 N ASN A 25 -5.414 1.199 -4.992 1.00 0.00 N ATOM 319 CA ASN A 25 -4.306 1.702 -5.795 1.00 0.00 C ATOM 320 C ASN A 25 -3.679 2.934 -5.148 1.00 0.00 C ATOM 321 O ASN A 25 -2.457 3.039 -5.042 1.00 0.00 O ATOM 322 CB ASN A 25 -4.785 2.043 -7.207 1.00 0.00 C ATOM 323 CG ASN A 25 -3.669 1.969 -8.231 1.00 0.00 C ATOM 324 OD1 ASN A 25 -2.816 2.854 -8.301 1.00 0.00 O ATOM 325 ND2 ASN A 25 -3.670 0.909 -9.031 1.00 0.00 N ATOM 0 H ASN A 25 -6.312 1.181 -5.476 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.549 0.919 -5.854 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.582 1.357 -7.493 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.211 3.046 -7.210 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.944 0.804 -9.739 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.397 0.200 -8.937 1.00 0.00 H new ATOM 332 N SER A 26 -4.526 3.863 -4.715 1.00 0.00 N ATOM 333 CA SER A 26 -4.055 5.089 -4.081 1.00 0.00 C ATOM 334 C SER A 26 -3.025 4.780 -2.999 1.00 0.00 C ATOM 335 O SER A 26 -2.016 5.474 -2.873 1.00 0.00 O ATOM 336 CB SER A 26 -5.231 5.858 -3.476 1.00 0.00 C ATOM 337 OG SER A 26 -5.861 5.106 -2.453 1.00 0.00 O ATOM 0 H SER A 26 -5.541 3.790 -4.792 1.00 0.00 H new ATOM 0 HA SER A 26 -3.580 5.705 -4.845 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.879 6.806 -3.070 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.955 6.094 -4.256 1.00 0.00 H new ATOM 0 HG SER A 26 -6.608 5.620 -2.082 1.00 0.00 H new ATOM 343 N GLN A 27 -3.287 3.734 -2.222 1.00 0.00 N ATOM 344 CA GLN A 27 -2.383 3.333 -1.151 1.00 0.00 C ATOM 345 C GLN A 27 -1.097 2.740 -1.717 1.00 0.00 C ATOM 346 O GLN A 27 0.001 3.204 -1.406 1.00 0.00 O ATOM 347 CB GLN A 27 -3.065 2.319 -0.232 1.00 0.00 C ATOM 348 CG GLN A 27 -3.893 2.957 0.872 1.00 0.00 C ATOM 349 CD GLN A 27 -3.090 3.208 2.133 1.00 0.00 C ATOM 350 OE1 GLN A 27 -2.961 2.329 2.985 1.00 0.00 O ATOM 351 NE2 GLN A 27 -2.546 4.413 2.259 1.00 0.00 N ATOM 0 H GLN A 27 -4.118 3.149 -2.314 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.128 4.222 -0.574 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.709 1.674 -0.831 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.305 1.681 0.218 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.304 3.901 0.514 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.738 2.310 1.107 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.679 5.111 1.528 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.995 4.640 3.087 1.00 0.00 H new ATOM 360 N CYS A 28 -1.240 1.714 -2.548 1.00 0.00 N ATOM 361 CA CYS A 28 -0.090 1.056 -3.157 1.00 0.00 C ATOM 362 C CYS A 28 0.927 2.083 -3.645 1.00 0.00 C ATOM 363 O CYS A 28 2.136 1.866 -3.553 1.00 0.00 O ATOM 364 CB CYS A 28 -0.538 0.171 -4.320 1.00 0.00 C ATOM 365 SG CYS A 28 0.808 -0.367 -5.400 1.00 0.00 S ATOM 0 H CYS A 28 -2.142 1.319 -2.816 1.00 0.00 H new ATOM 0 HA CYS A 28 0.384 0.433 -2.399 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.042 -0.709 -3.920 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.271 0.715 -4.915 1.00 0.00 H new ATOM 0 HG CYS A 28 0.329 -1.112 -6.352 1.00 0.00 H new ATOM 371 N TYR A 29 0.430 3.199 -4.166 1.00 0.00 N ATOM 372 CA TYR A 29 1.295 4.257 -4.674 1.00 0.00 C ATOM 373 C TYR A 29 1.960 5.014 -3.528 1.00 0.00 C ATOM 374 O TYR A 29 3.171 5.229 -3.531 1.00 0.00 O ATOM 375 CB TYR A 29 0.493 5.227 -5.543 1.00 0.00 C ATOM 376 CG TYR A 29 1.354 6.103 -6.425 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.342 6.915 -5.880 1.00 0.00 C ATOM 378 CD2 TYR A 29 1.181 6.119 -7.803 1.00 0.00 C ATOM 379 CE1 TYR A 29 3.130 7.717 -6.681 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.965 6.918 -8.613 1.00 0.00 C ATOM 381 CZ TYR A 29 2.938 7.715 -8.047 1.00 0.00 C ATOM 382 OH TYR A 29 3.722 8.512 -8.849 1.00 0.00 O ATOM 0 H TYR A 29 -0.568 3.395 -4.248 1.00 0.00 H new ATOM 0 HA TYR A 29 2.074 3.795 -5.281 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.193 4.658 -6.170 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.115 5.861 -4.898 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.496 6.918 -4.811 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.420 5.496 -8.249 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.892 8.342 -6.241 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.817 6.918 -9.683 1.00 0.00 H new ATOM 0 HH TYR A 29 3.459 8.393 -9.786 1.00 0.00 H new ATOM 392 N SER A 30 1.156 5.414 -2.547 1.00 0.00 N ATOM 393 CA SER A 30 1.664 6.150 -1.395 1.00 0.00 C ATOM 394 C SER A 30 2.979 5.551 -0.905 1.00 0.00 C ATOM 395 O SER A 30 3.883 6.272 -0.481 1.00 0.00 O ATOM 396 CB SER A 30 0.634 6.143 -0.264 1.00 0.00 C ATOM 397 OG SER A 30 0.691 4.932 0.470 1.00 0.00 O ATOM 0 H SER A 30 0.151 5.241 -2.527 1.00 0.00 H new ATOM 0 HA SER A 30 1.846 7.179 -1.704 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.816 6.985 0.403 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.366 6.275 -0.678 1.00 0.00 H new ATOM 0 HG SER A 30 0.673 4.173 -0.149 1.00 0.00 H new ATOM 403 N HIS A 31 3.077 4.227 -0.965 1.00 0.00 N ATOM 404 CA HIS A 31 4.282 3.530 -0.528 1.00 0.00 C ATOM 405 C HIS A 31 5.290 3.421 -1.667 1.00 0.00 C ATOM 406 O HIS A 31 6.456 3.784 -1.512 1.00 0.00 O ATOM 407 CB HIS A 31 3.929 2.135 -0.009 1.00 0.00 C ATOM 408 CG HIS A 31 5.044 1.145 -0.145 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.883 0.809 0.896 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.456 0.416 -1.208 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.764 -0.083 0.479 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.526 -0.339 -0.795 1.00 0.00 N ATOM 0 H HIS A 31 2.338 3.616 -1.311 1.00 0.00 H new ATOM 0 HA HIS A 31 4.733 4.107 0.279 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.645 2.208 1.041 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.058 1.765 -0.550 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.024 0.426 -2.198 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.546 -0.527 1.078 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.051 -0.991 -1.377 1.00 0.00 H new ATOM 420 N GLN A 32 4.834 2.918 -2.810 1.00 0.00 N ATOM 421 CA GLN A 32 5.697 2.761 -3.974 1.00 0.00 C ATOM 422 C GLN A 32 6.621 3.964 -4.133 1.00 0.00 C ATOM 423 O GLN A 32 7.833 3.812 -4.290 1.00 0.00 O ATOM 424 CB GLN A 32 4.856 2.578 -5.238 1.00 0.00 C ATOM 425 CG GLN A 32 4.545 1.124 -5.557 1.00 0.00 C ATOM 426 CD GLN A 32 3.657 0.971 -6.776 1.00 0.00 C ATOM 427 OE1 GLN A 32 3.081 1.943 -7.264 1.00 0.00 O ATOM 428 NE2 GLN A 32 3.542 -0.255 -7.274 1.00 0.00 N ATOM 0 H GLN A 32 3.872 2.612 -2.954 1.00 0.00 H new ATOM 0 HA GLN A 32 6.310 1.873 -3.823 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.920 3.124 -5.124 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.383 3.022 -6.083 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.478 0.585 -5.722 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.058 0.664 -4.697 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.038 -1.032 -6.837 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.958 -0.420 -8.094 1.00 0.00 H new