USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 200 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 15 CYS SG : rot 80:sc= -0.569 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= -0.046 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.21 K(o=-5.6,f=-4.5) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.78! C(o=-5.6!,f=-5.2!) USER MOD Single : A 11 LYS NZ :NH3+ -153:sc= -0.113 (180deg=-0.64) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -40:sc= 1.08 USER MOD Single : A 20 LYS NZ :NH3+ 158:sc= -0.0512 (180deg=-0.35) USER MOD Single : A 25 ASN : amide:sc= -1.99! K(o=-2!,f=-0.13) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.077) USER MOD Single : A 34 THR OG1 : rot -50:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 119 N LYS A 11 12.332 -5.604 -1.752 1.00 0.00 N ATOM 120 CA LYS A 11 10.966 -6.088 -1.590 1.00 0.00 C ATOM 121 C LYS A 11 10.265 -6.201 -2.940 1.00 0.00 C ATOM 122 O LYS A 11 10.428 -5.359 -3.824 1.00 0.00 O ATOM 123 CB LYS A 11 10.178 -5.151 -0.672 1.00 0.00 C ATOM 124 CG LYS A 11 10.243 -5.541 0.795 1.00 0.00 C ATOM 125 CD LYS A 11 11.464 -4.946 1.476 1.00 0.00 C ATOM 126 CE LYS A 11 11.258 -4.818 2.978 1.00 0.00 C ATOM 127 NZ LYS A 11 10.164 -3.864 3.308 1.00 0.00 N ATOM 0 HA LYS A 11 11.009 -7.079 -1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.560 -4.137 -0.787 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.135 -5.137 -0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.340 -5.202 1.303 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.269 -6.627 0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.333 -5.573 1.279 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.676 -3.965 1.052 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.025 -5.797 3.397 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.185 -4.484 3.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.333 -3.453 4.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.140 -3.105 2.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.254 -4.367 3.309 1.00 0.00 H new ATOM 141 N PRO A 12 9.466 -7.266 -3.106 1.00 0.00 N ATOM 142 CA PRO A 12 8.723 -7.513 -4.345 1.00 0.00 C ATOM 143 C PRO A 12 7.594 -6.510 -4.554 1.00 0.00 C ATOM 144 O PRO A 12 7.425 -5.970 -5.647 1.00 0.00 O ATOM 145 CB PRO A 12 8.157 -8.921 -4.144 1.00 0.00 C ATOM 146 CG PRO A 12 8.073 -9.088 -2.666 1.00 0.00 C ATOM 147 CD PRO A 12 9.226 -8.310 -2.095 1.00 0.00 C ATOM 0 HA PRO A 12 9.357 -7.415 -5.227 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.177 -9.024 -4.610 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.804 -9.675 -4.592 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.123 -8.714 -2.284 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.136 -10.140 -2.388 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.979 -7.880 -1.124 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.104 -8.940 -1.951 1.00 0.00 H new ATOM 155 N TYR A 13 6.824 -6.265 -3.499 1.00 0.00 N ATOM 156 CA TYR A 13 5.709 -5.327 -3.568 1.00 0.00 C ATOM 157 C TYR A 13 6.195 -3.890 -3.406 1.00 0.00 C ATOM 158 O TYR A 13 6.953 -3.580 -2.488 1.00 0.00 O ATOM 159 CB TYR A 13 4.675 -5.652 -2.489 1.00 0.00 C ATOM 160 CG TYR A 13 4.107 -7.049 -2.596 1.00 0.00 C ATOM 161 CD1 TYR A 13 3.079 -7.336 -3.485 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.599 -8.083 -1.808 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.556 -8.611 -3.585 1.00 0.00 C ATOM 164 CE2 TYR A 13 4.084 -9.361 -1.903 1.00 0.00 C ATOM 165 CZ TYR A 13 3.062 -9.620 -2.792 1.00 0.00 C ATOM 166 OH TYR A 13 2.545 -10.892 -2.890 1.00 0.00 O ATOM 0 H TYR A 13 6.951 -6.703 -2.586 1.00 0.00 H new ATOM 0 HA TYR A 13 5.244 -5.426 -4.549 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.135 -5.530 -1.508 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.859 -4.932 -2.550 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.682 -6.549 -4.109 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.398 -7.884 -1.109 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.755 -8.817 -4.280 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.479 -10.153 -1.285 1.00 0.00 H new ATOM 0 HH TYR A 13 3.012 -11.484 -2.264 1.00 0.00 H new ATOM 176 N GLU A 14 5.752 -3.018 -4.306 1.00 0.00 N ATOM 177 CA GLU A 14 6.142 -1.613 -4.264 1.00 0.00 C ATOM 178 C GLU A 14 4.917 -0.707 -4.339 1.00 0.00 C ATOM 179 O GLU A 14 3.852 -1.119 -4.801 1.00 0.00 O ATOM 180 CB GLU A 14 7.099 -1.292 -5.413 1.00 0.00 C ATOM 181 CG GLU A 14 8.566 -1.367 -5.023 1.00 0.00 C ATOM 182 CD GLU A 14 9.452 -1.814 -6.170 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.839 -0.954 -6.989 1.00 0.00 O ATOM 184 OE2 GLU A 14 9.759 -3.022 -6.248 1.00 0.00 O ATOM 0 H GLU A 14 5.124 -3.259 -5.072 1.00 0.00 H new ATOM 0 HA GLU A 14 6.650 -1.431 -3.317 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.914 -1.986 -6.233 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.882 -0.291 -5.787 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.896 -0.389 -4.674 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.681 -2.059 -4.189 1.00 0.00 H new ATOM 191 N CYS A 15 5.075 0.531 -3.882 1.00 0.00 N ATOM 192 CA CYS A 15 3.984 1.497 -3.895 1.00 0.00 C ATOM 193 C CYS A 15 3.962 2.276 -5.208 1.00 0.00 C ATOM 194 O CYS A 15 4.964 2.870 -5.605 1.00 0.00 O ATOM 195 CB CYS A 15 4.117 2.465 -2.718 1.00 0.00 C ATOM 196 SG CYS A 15 2.659 3.525 -2.458 1.00 0.00 S ATOM 0 H CYS A 15 5.950 0.889 -3.498 1.00 0.00 H new ATOM 0 HA CYS A 15 3.046 0.949 -3.802 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.303 1.892 -1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.989 3.098 -2.879 1.00 0.00 H new ATOM 0 HG CYS A 15 1.742 2.854 -1.827 1.00 0.00 H new ATOM 201 N SER A 16 2.813 2.267 -5.876 1.00 0.00 N ATOM 202 CA SER A 16 2.662 2.968 -7.145 1.00 0.00 C ATOM 203 C SER A 16 2.321 4.438 -6.916 1.00 0.00 C ATOM 204 O SER A 16 1.776 5.103 -7.796 1.00 0.00 O ATOM 205 CB SER A 16 1.572 2.306 -7.991 1.00 0.00 C ATOM 206 OG SER A 16 1.448 2.942 -9.251 1.00 0.00 O ATOM 0 H SER A 16 1.973 1.782 -5.559 1.00 0.00 H new ATOM 0 HA SER A 16 3.611 2.911 -7.679 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.808 1.252 -8.134 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.620 2.350 -7.462 1.00 0.00 H new ATOM 0 HG SER A 16 1.540 3.911 -9.139 1.00 0.00 H new ATOM 212 N GLU A 17 2.647 4.936 -5.727 1.00 0.00 N ATOM 213 CA GLU A 17 2.375 6.326 -5.382 1.00 0.00 C ATOM 214 C GLU A 17 3.671 7.080 -5.100 1.00 0.00 C ATOM 215 O GLU A 17 3.835 8.231 -5.509 1.00 0.00 O ATOM 216 CB GLU A 17 1.453 6.401 -4.163 1.00 0.00 C ATOM 217 CG GLU A 17 0.259 5.465 -4.245 1.00 0.00 C ATOM 218 CD GLU A 17 -0.932 6.097 -4.939 1.00 0.00 C ATOM 219 OE1 GLU A 17 -1.171 7.304 -4.724 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.625 5.386 -5.696 1.00 0.00 O ATOM 0 H GLU A 17 3.099 4.398 -4.988 1.00 0.00 H new ATOM 0 HA GLU A 17 1.880 6.795 -6.233 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.028 6.165 -3.268 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.095 7.424 -4.051 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.548 4.560 -4.779 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.030 5.162 -3.239 1.00 0.00 H new ATOM 227 N CYS A 18 4.590 6.425 -4.399 1.00 0.00 N ATOM 228 CA CYS A 18 5.871 7.032 -4.061 1.00 0.00 C ATOM 229 C CYS A 18 7.026 6.103 -4.425 1.00 0.00 C ATOM 230 O CYS A 18 8.056 6.545 -4.931 1.00 0.00 O ATOM 231 CB CYS A 18 5.923 7.366 -2.569 1.00 0.00 C ATOM 232 SG CYS A 18 5.680 5.929 -1.476 1.00 0.00 S ATOM 0 H CYS A 18 4.471 5.473 -4.054 1.00 0.00 H new ATOM 0 HA CYS A 18 5.972 7.952 -4.637 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.887 7.822 -2.343 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.159 8.111 -2.348 1.00 0.00 H new ATOM 0 HG CYS A 18 4.657 5.240 -1.886 1.00 0.00 H new ATOM 237 N GLY A 19 6.845 4.812 -4.163 1.00 0.00 N ATOM 238 CA GLY A 19 7.879 3.841 -4.470 1.00 0.00 C ATOM 239 C GLY A 19 8.159 2.906 -3.310 1.00 0.00 C ATOM 240 O GLY A 19 9.027 2.037 -3.398 1.00 0.00 O ATOM 0 H GLY A 19 6.001 4.421 -3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.578 3.256 -5.339 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.796 4.365 -4.740 1.00 0.00 H new ATOM 244 N LYS A 20 7.424 3.085 -2.218 1.00 0.00 N ATOM 245 CA LYS A 20 7.597 2.252 -1.034 1.00 0.00 C ATOM 246 C LYS A 20 7.761 0.785 -1.420 1.00 0.00 C ATOM 247 O LYS A 20 7.457 0.393 -2.546 1.00 0.00 O ATOM 248 CB LYS A 20 6.401 2.412 -0.093 1.00 0.00 C ATOM 249 CG LYS A 20 6.763 2.289 1.377 1.00 0.00 C ATOM 250 CD LYS A 20 7.084 3.643 1.987 1.00 0.00 C ATOM 251 CE LYS A 20 8.105 3.522 3.108 1.00 0.00 C ATOM 252 NZ LYS A 20 9.451 3.147 2.594 1.00 0.00 N ATOM 0 H LYS A 20 6.702 3.800 -2.128 1.00 0.00 H new ATOM 0 HA LYS A 20 8.502 2.578 -0.520 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.942 3.385 -0.265 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.653 1.658 -0.339 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.936 1.831 1.919 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.622 1.626 1.487 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.468 4.309 1.214 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.170 4.095 2.373 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.171 4.470 3.643 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.769 2.774 3.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.177 3.429 3.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.493 2.118 2.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.625 3.632 1.690 1.00 0.00 H new ATOM 266 N ALA A 21 8.241 -0.020 -0.478 1.00 0.00 N ATOM 267 CA ALA A 21 8.441 -1.444 -0.719 1.00 0.00 C ATOM 268 C ALA A 21 7.816 -2.282 0.391 1.00 0.00 C ATOM 269 O ALA A 21 7.650 -1.813 1.518 1.00 0.00 O ATOM 270 CB ALA A 21 9.925 -1.754 -0.845 1.00 0.00 C ATOM 0 H ALA A 21 8.499 0.289 0.459 1.00 0.00 H new ATOM 0 HA ALA A 21 7.946 -1.702 -1.655 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.060 -2.821 -1.025 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.345 -1.190 -1.678 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.435 -1.474 0.077 1.00 0.00 H new ATOM 276 N PHE A 22 7.470 -3.523 0.066 1.00 0.00 N ATOM 277 CA PHE A 22 6.861 -4.426 1.035 1.00 0.00 C ATOM 278 C PHE A 22 7.101 -5.882 0.648 1.00 0.00 C ATOM 279 O PHE A 22 7.271 -6.203 -0.529 1.00 0.00 O ATOM 280 CB PHE A 22 5.359 -4.156 1.143 1.00 0.00 C ATOM 281 CG PHE A 22 5.019 -2.697 1.251 1.00 0.00 C ATOM 282 CD1 PHE A 22 4.926 -1.907 0.117 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.792 -2.116 2.489 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.612 -0.565 0.214 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.478 -0.774 2.591 1.00 0.00 C ATOM 286 CZ PHE A 22 4.389 0.003 1.453 1.00 0.00 C ATOM 0 H PHE A 22 7.601 -3.926 -0.862 1.00 0.00 H new ATOM 0 HA PHE A 22 7.326 -4.245 2.004 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.859 -4.574 0.269 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.966 -4.678 2.015 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.101 -2.345 -0.854 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.861 -2.718 3.383 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.541 0.039 -0.678 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.302 -0.333 3.561 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.146 1.052 1.532 1.00 0.00 H new ATOM 296 N ILE A 23 7.115 -6.759 1.646 1.00 0.00 N ATOM 297 CA ILE A 23 7.334 -8.181 1.410 1.00 0.00 C ATOM 298 C ILE A 23 6.023 -8.895 1.099 1.00 0.00 C ATOM 299 O ILE A 23 5.985 -9.820 0.288 1.00 0.00 O ATOM 300 CB ILE A 23 7.998 -8.857 2.624 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.276 -8.112 3.014 1.00 0.00 C ATOM 302 CG2 ILE A 23 8.302 -10.316 2.316 1.00 0.00 C ATOM 303 CD1 ILE A 23 9.708 -8.361 4.443 1.00 0.00 C ATOM 0 H ILE A 23 6.977 -6.510 2.626 1.00 0.00 H new ATOM 0 HA ILE A 23 8.000 -8.259 0.551 1.00 0.00 H new ATOM 0 HB ILE A 23 7.307 -8.819 3.466 1.00 0.00 H new ATOM 0 HG12 ILE A 23 10.081 -8.411 2.342 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.122 -7.043 2.871 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.771 -10.781 3.183 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.375 -10.839 2.081 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.978 -10.375 1.463 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.620 -7.802 4.650 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.921 -8.036 5.123 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.895 -9.425 4.587 1.00 0.00 H new ATOM 315 N ARG A 24 4.949 -8.457 1.748 1.00 0.00 N ATOM 316 CA ARG A 24 3.635 -9.053 1.541 1.00 0.00 C ATOM 317 C ARG A 24 2.629 -8.005 1.074 1.00 0.00 C ATOM 318 O ARG A 24 2.534 -6.922 1.650 1.00 0.00 O ATOM 319 CB ARG A 24 3.140 -9.711 2.830 1.00 0.00 C ATOM 320 CG ARG A 24 4.070 -10.791 3.358 1.00 0.00 C ATOM 321 CD ARG A 24 3.749 -12.148 2.750 1.00 0.00 C ATOM 322 NE ARG A 24 4.097 -13.246 3.648 1.00 0.00 N ATOM 323 CZ ARG A 24 5.346 -13.612 3.912 1.00 0.00 C ATOM 324 NH1 ARG A 24 6.361 -12.971 3.349 1.00 0.00 N ATOM 325 NH2 ARG A 24 5.582 -14.622 4.740 1.00 0.00 N ATOM 0 H ARG A 24 4.963 -7.691 2.422 1.00 0.00 H new ATOM 0 HA ARG A 24 3.728 -9.813 0.766 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.016 -8.944 3.595 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.156 -10.146 2.652 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.103 -10.525 3.133 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.985 -10.848 4.443 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.686 -12.197 2.513 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.291 -12.262 1.811 1.00 0.00 H new ATOM 0 HE ARG A 24 3.339 -13.760 4.097 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.183 -12.195 2.712 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.319 -13.254 3.553 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.804 -15.118 5.174 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.542 -14.902 4.942 1.00 0.00 H new ATOM 339 N ASN A 25 1.881 -8.335 0.026 1.00 0.00 N ATOM 340 CA ASN A 25 0.883 -7.421 -0.519 1.00 0.00 C ATOM 341 C ASN A 25 0.103 -6.738 0.599 1.00 0.00 C ATOM 342 O ASN A 25 0.061 -5.510 0.681 1.00 0.00 O ATOM 343 CB ASN A 25 -0.078 -8.174 -1.441 1.00 0.00 C ATOM 344 CG ASN A 25 -0.662 -7.282 -2.519 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.940 -7.733 -3.631 1.00 0.00 O ATOM 346 ND2 ASN A 25 -0.852 -6.008 -2.195 1.00 0.00 N ATOM 0 H ASN A 25 1.947 -9.228 -0.463 1.00 0.00 H new ATOM 0 HA ASN A 25 1.403 -6.655 -1.095 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.448 -9.007 -1.908 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.887 -8.600 -0.848 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.243 -5.360 -2.880 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.607 -5.677 -1.262 1.00 0.00 H new ATOM 353 N SER A 26 -0.513 -7.542 1.460 1.00 0.00 N ATOM 354 CA SER A 26 -1.295 -7.015 2.572 1.00 0.00 C ATOM 355 C SER A 26 -0.588 -5.828 3.220 1.00 0.00 C ATOM 356 O SER A 26 -1.231 -4.881 3.672 1.00 0.00 O ATOM 357 CB SER A 26 -1.540 -8.108 3.615 1.00 0.00 C ATOM 358 OG SER A 26 -2.349 -9.144 3.087 1.00 0.00 O ATOM 0 H SER A 26 -0.486 -8.560 1.409 1.00 0.00 H new ATOM 0 HA SER A 26 -2.254 -6.675 2.180 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.586 -8.520 3.946 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.022 -7.677 4.492 1.00 0.00 H new ATOM 0 HG SER A 26 -2.489 -9.831 3.772 1.00 0.00 H new ATOM 364 N GLN A 27 0.739 -5.888 3.260 1.00 0.00 N ATOM 365 CA GLN A 27 1.534 -4.819 3.852 1.00 0.00 C ATOM 366 C GLN A 27 1.482 -3.561 2.992 1.00 0.00 C ATOM 367 O GLN A 27 1.225 -2.465 3.492 1.00 0.00 O ATOM 368 CB GLN A 27 2.985 -5.272 4.028 1.00 0.00 C ATOM 369 CG GLN A 27 3.126 -6.582 4.784 1.00 0.00 C ATOM 370 CD GLN A 27 3.257 -6.381 6.281 1.00 0.00 C ATOM 371 OE1 GLN A 27 2.541 -5.574 6.875 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.173 -7.117 6.900 1.00 0.00 N ATOM 0 H GLN A 27 1.286 -6.665 2.890 1.00 0.00 H new ATOM 0 HA GLN A 27 1.112 -4.585 4.830 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.445 -5.378 3.046 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.538 -4.496 4.557 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.259 -7.210 4.580 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.001 -7.118 4.415 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.744 -7.773 6.368 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.305 -7.026 7.907 1.00 0.00 H new ATOM 381 N LEU A 28 1.726 -3.725 1.697 1.00 0.00 N ATOM 382 CA LEU A 28 1.708 -2.602 0.766 1.00 0.00 C ATOM 383 C LEU A 28 0.356 -1.896 0.792 1.00 0.00 C ATOM 384 O LEU A 28 0.280 -0.686 1.010 1.00 0.00 O ATOM 385 CB LEU A 28 2.017 -3.084 -0.652 1.00 0.00 C ATOM 386 CG LEU A 28 1.560 -2.167 -1.787 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.350 -0.868 -1.774 1.00 0.00 C ATOM 388 CD2 LEU A 28 1.705 -2.868 -3.130 1.00 0.00 C ATOM 0 H LEU A 28 1.939 -4.625 1.267 1.00 0.00 H new ATOM 0 HA LEU A 28 2.475 -1.892 1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.094 -3.227 -0.739 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.553 -4.060 -0.792 1.00 0.00 H new ATOM 0 HG LEU A 28 0.507 -1.930 -1.635 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.011 -0.228 -2.589 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.196 -0.358 -0.823 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.410 -1.086 -1.901 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.375 -2.201 -3.926 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.750 -3.135 -3.290 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.094 -3.771 -3.137 1.00 0.00 H new ATOM 400 N ILE A 29 -0.709 -2.660 0.572 1.00 0.00 N ATOM 401 CA ILE A 29 -2.058 -2.108 0.574 1.00 0.00 C ATOM 402 C ILE A 29 -2.264 -1.163 1.753 1.00 0.00 C ATOM 403 O ILE A 29 -2.685 -0.019 1.580 1.00 0.00 O ATOM 404 CB ILE A 29 -3.122 -3.220 0.629 1.00 0.00 C ATOM 405 CG1 ILE A 29 -3.007 -4.127 -0.598 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.515 -2.616 0.721 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.680 -5.470 -0.421 1.00 0.00 C ATOM 0 H ILE A 29 -0.664 -3.663 0.390 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.173 -1.553 -0.357 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.950 -3.824 1.520 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.446 -3.620 -1.457 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.953 -4.285 -0.826 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.256 -3.414 0.759 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.589 -2.009 1.623 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.699 -1.991 -0.153 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.559 -6.060 -1.329 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.225 -5.997 0.418 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.742 -5.322 -0.224 1.00 0.00 H new ATOM 419 N VAL A 30 -1.963 -1.650 2.953 1.00 0.00 N ATOM 420 CA VAL A 30 -2.112 -0.848 4.162 1.00 0.00 C ATOM 421 C VAL A 30 -1.479 0.528 3.991 1.00 0.00 C ATOM 422 O VAL A 30 -1.993 1.527 4.494 1.00 0.00 O ATOM 423 CB VAL A 30 -1.477 -1.546 5.380 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.620 -0.684 6.624 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.103 -2.916 5.595 1.00 0.00 C ATOM 0 H VAL A 30 -1.615 -2.595 3.114 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.182 -0.733 4.335 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.414 -1.685 5.184 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.166 -1.193 7.474 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.120 0.271 6.464 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.677 -0.511 6.827 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.643 -3.395 6.459 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.173 -2.804 5.770 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.942 -3.532 4.710 1.00 0.00 H new ATOM 435 N HIS A 31 -0.358 0.573 3.278 1.00 0.00 N ATOM 436 CA HIS A 31 0.347 1.827 3.039 1.00 0.00 C ATOM 437 C HIS A 31 -0.395 2.680 2.013 1.00 0.00 C ATOM 438 O HIS A 31 -0.472 3.901 2.147 1.00 0.00 O ATOM 439 CB HIS A 31 1.771 1.553 2.557 1.00 0.00 C ATOM 440 CG HIS A 31 2.503 2.785 2.120 1.00 0.00 C ATOM 441 ND1 HIS A 31 2.873 3.789 2.989 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.936 3.170 0.896 1.00 0.00 C ATOM 443 CE1 HIS A 31 3.499 4.740 2.319 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.551 4.388 1.047 1.00 0.00 N ATOM 0 H HIS A 31 0.082 -0.245 2.856 1.00 0.00 H new ATOM 0 HA HIS A 31 0.390 2.376 3.980 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.331 1.073 3.359 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.735 0.848 1.727 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.819 2.621 -0.027 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.900 5.650 2.740 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.979 4.933 0.298 1.00 0.00 H new ATOM 452 N GLN A 32 -0.937 2.027 0.990 1.00 0.00 N ATOM 453 CA GLN A 32 -1.670 2.726 -0.059 1.00 0.00 C ATOM 454 C GLN A 32 -2.878 3.458 0.516 1.00 0.00 C ATOM 455 O GLN A 32 -3.323 4.468 -0.030 1.00 0.00 O ATOM 456 CB GLN A 32 -2.122 1.741 -1.138 1.00 0.00 C ATOM 457 CG GLN A 32 -0.977 1.170 -1.959 1.00 0.00 C ATOM 458 CD GLN A 32 -1.439 0.585 -3.279 1.00 0.00 C ATOM 459 OE1 GLN A 32 -2.497 -0.040 -3.357 1.00 0.00 O ATOM 460 NE2 GLN A 32 -0.647 0.786 -4.325 1.00 0.00 N ATOM 0 H GLN A 32 -0.882 1.016 0.865 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.001 3.462 -0.506 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.664 0.921 -0.666 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.822 2.243 -1.806 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.246 1.955 -2.150 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.471 0.397 -1.381 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.221 1.310 -4.214 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.906 0.416 -5.240 1.00 0.00 H new ATOM 469 N ARG A 33 -3.405 2.941 1.622 1.00 0.00 N ATOM 470 CA ARG A 33 -4.563 3.545 2.270 1.00 0.00 C ATOM 471 C ARG A 33 -4.301 5.013 2.594 1.00 0.00 C ATOM 472 O ARG A 33 -5.192 5.855 2.477 1.00 0.00 O ATOM 473 CB ARG A 33 -4.912 2.783 3.550 1.00 0.00 C ATOM 474 CG ARG A 33 -5.202 1.308 3.321 1.00 0.00 C ATOM 475 CD ARG A 33 -6.041 0.724 4.447 1.00 0.00 C ATOM 476 NE ARG A 33 -7.428 1.178 4.389 1.00 0.00 N ATOM 477 CZ ARG A 33 -8.379 0.741 5.207 1.00 0.00 C ATOM 478 NH1 ARG A 33 -8.095 -0.155 6.141 1.00 0.00 N ATOM 479 NH2 ARG A 33 -9.618 1.202 5.091 1.00 0.00 N ATOM 0 H ARG A 33 -3.049 2.106 2.087 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.405 3.488 1.580 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.086 2.877 4.255 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.782 3.248 4.014 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.725 1.182 2.373 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.263 0.759 3.243 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.013 -0.364 4.393 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.607 1.006 5.406 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.680 1.868 3.682 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.144 -0.511 6.234 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.828 -0.488 6.767 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.840 1.892 4.374 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.348 0.866 5.719 1.00 0.00 H new ATOM 493 N THR A 34 -3.073 5.313 3.003 1.00 0.00 N ATOM 494 CA THR A 34 -2.693 6.677 3.346 1.00 0.00 C ATOM 495 C THR A 34 -2.739 7.585 2.122 1.00 0.00 C ATOM 496 O THR A 34 -3.160 8.739 2.208 1.00 0.00 O ATOM 497 CB THR A 34 -1.281 6.731 3.958 1.00 0.00 C ATOM 498 OG1 THR A 34 -0.304 6.392 2.968 1.00 0.00 O ATOM 499 CG2 THR A 34 -1.166 5.778 5.138 1.00 0.00 C ATOM 0 H THR A 34 -2.324 4.629 3.105 1.00 0.00 H new ATOM 0 HA THR A 34 -3.414 7.029 4.084 1.00 0.00 H new ATOM 0 HB THR A 34 -1.101 7.746 4.312 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.565 5.559 2.522 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.160 5.834 5.554 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.891 6.057 5.903 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.365 4.760 4.804 1.00 0.00 H new ATOM 507 N HIS A 35 -2.304 7.056 0.983 1.00 0.00 N ATOM 508 CA HIS A 35 -2.296 7.819 -0.260 1.00 0.00 C ATOM 509 C HIS A 35 -3.719 8.136 -0.712 1.00 0.00 C ATOM 510 O HIS A 35 -3.992 9.223 -1.220 1.00 0.00 O ATOM 511 CB HIS A 35 -1.562 7.045 -1.355 1.00 0.00 C ATOM 512 CG HIS A 35 -0.085 7.293 -1.377 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.471 8.484 -1.795 1.00 0.00 N ATOM 514 CD2 HIS A 35 0.952 6.497 -1.027 1.00 0.00 C ATOM 515 CE1 HIS A 35 1.787 8.408 -1.704 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.104 7.213 -1.240 1.00 0.00 N ATOM 0 H HIS A 35 -1.953 6.102 0.895 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.773 8.758 -0.077 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.741 5.979 -1.217 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.982 7.316 -2.324 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.886 5.487 -0.650 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.485 9.190 -1.965 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.051 6.876 -1.068 1.00 0.00 H new