USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 -133:sc= -0.437 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -1.37 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -150:sc= 0.793 (180deg=0) USER MOD Set 1.4: A 22 TYR OH : rot 180:sc= 0.7 USER MOD Set 1.5: A 31 HIS : no HD1:sc= -1.05 K(o=-4.4,f=-6.8) USER MOD Set 1.6: A 35 HIS : no HE2:sc= -3.07! K(o=-4.4!,f=-6) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -170:sc= -0.0412 USER MOD Single : A 23 ASN : amide:sc= -0.653 K(o=-0.65,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.522 K(o=-0.52,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0216 K(o=-0.022,f=-0.56) USER MOD Single : A 32 GLN : amide:sc= -0.417 K(o=-0.42,f=-2) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -2.648 -9.405 1.088 1.00 0.00 N ATOM 103 CA LYS A 11 -3.422 -8.180 1.249 1.00 0.00 C ATOM 104 C LYS A 11 -4.289 -7.918 0.021 1.00 0.00 C ATOM 105 O LYS A 11 -3.973 -8.338 -1.092 1.00 0.00 O ATOM 106 CB LYS A 11 -2.490 -6.991 1.490 1.00 0.00 C ATOM 107 CG LYS A 11 -2.108 -6.804 2.948 1.00 0.00 C ATOM 108 CD LYS A 11 -0.913 -7.663 3.326 1.00 0.00 C ATOM 109 CE LYS A 11 -1.346 -9.031 3.828 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.379 -9.594 4.810 1.00 0.00 N ATOM 0 HA LYS A 11 -4.074 -8.304 2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.583 -7.125 0.900 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.973 -6.083 1.130 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.876 -5.755 3.133 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.956 -7.060 3.583 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.261 -7.782 2.461 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.331 -7.159 4.097 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.330 -8.953 4.291 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.444 -9.713 2.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.711 -10.527 5.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.554 -9.693 4.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.304 -8.956 5.628 1.00 0.00 H new ATOM 124 N PRO A 12 -5.408 -7.208 0.226 1.00 0.00 N ATOM 125 CA PRO A 12 -6.342 -6.873 -0.853 1.00 0.00 C ATOM 126 C PRO A 12 -5.759 -5.857 -1.830 1.00 0.00 C ATOM 127 O PRO A 12 -6.239 -5.717 -2.955 1.00 0.00 O ATOM 128 CB PRO A 12 -7.541 -6.275 -0.112 1.00 0.00 C ATOM 129 CG PRO A 12 -6.975 -5.750 1.162 1.00 0.00 C ATOM 130 CD PRO A 12 -5.848 -6.676 1.527 1.00 0.00 C ATOM 0 HA PRO A 12 -6.590 -7.743 -1.462 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.010 -5.481 -0.694 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.306 -7.028 0.075 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.616 -4.728 1.038 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.732 -5.729 1.946 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.043 -6.147 2.038 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.181 -7.471 2.194 1.00 0.00 H new ATOM 138 N PHE A 13 -4.722 -5.151 -1.393 1.00 0.00 N ATOM 139 CA PHE A 13 -4.073 -4.148 -2.229 1.00 0.00 C ATOM 140 C PHE A 13 -2.577 -4.423 -2.348 1.00 0.00 C ATOM 141 O PHE A 13 -1.991 -5.106 -1.508 1.00 0.00 O ATOM 142 CB PHE A 13 -4.302 -2.749 -1.654 1.00 0.00 C ATOM 143 CG PHE A 13 -5.740 -2.463 -1.325 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.652 -2.185 -2.330 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.178 -2.473 -0.011 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.975 -1.922 -2.031 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.501 -2.212 0.294 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.400 -1.935 -0.717 1.00 0.00 C ATOM 0 H PHE A 13 -4.313 -5.255 -0.464 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.514 -4.201 -3.224 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.701 -2.633 -0.752 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.947 -2.008 -2.370 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.325 -2.174 -3.359 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.479 -2.687 0.784 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.676 -1.707 -2.824 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.831 -2.225 1.322 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.433 -1.729 -0.481 1.00 0.00 H new ATOM 158 N LYS A 14 -1.964 -3.886 -3.398 1.00 0.00 N ATOM 159 CA LYS A 14 -0.537 -4.072 -3.628 1.00 0.00 C ATOM 160 C LYS A 14 0.028 -2.942 -4.484 1.00 0.00 C ATOM 161 O LYS A 14 -0.607 -2.499 -5.442 1.00 0.00 O ATOM 162 CB LYS A 14 -0.280 -5.418 -4.309 1.00 0.00 C ATOM 163 CG LYS A 14 1.186 -5.816 -4.337 1.00 0.00 C ATOM 164 CD LYS A 14 1.469 -6.826 -5.436 1.00 0.00 C ATOM 165 CE LYS A 14 2.776 -7.564 -5.192 1.00 0.00 C ATOM 166 NZ LYS A 14 2.574 -8.796 -4.381 1.00 0.00 N ATOM 0 H LYS A 14 -2.434 -3.318 -4.103 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.034 -4.059 -2.661 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.848 -6.191 -3.792 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.656 -5.376 -5.331 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.802 -4.929 -4.489 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.468 -6.238 -3.372 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.650 -7.543 -5.492 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.512 -6.316 -6.398 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.228 -7.829 -6.148 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.476 -6.903 -4.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.488 -9.270 -4.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.167 -8.541 -3.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.926 -9.438 -4.880 1.00 0.00 H new ATOM 180 N CYS A 15 1.223 -2.481 -4.133 1.00 0.00 N ATOM 181 CA CYS A 15 1.874 -1.403 -4.869 1.00 0.00 C ATOM 182 C CYS A 15 2.614 -1.947 -6.088 1.00 0.00 C ATOM 183 O CYS A 15 3.650 -2.597 -5.959 1.00 0.00 O ATOM 184 CB CYS A 15 2.849 -0.653 -3.959 1.00 0.00 C ATOM 185 SG CYS A 15 4.091 0.335 -4.855 1.00 0.00 S ATOM 0 H CYS A 15 1.761 -2.837 -3.343 1.00 0.00 H new ATOM 0 HA CYS A 15 1.103 -0.713 -5.212 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.282 0.006 -3.301 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.363 -1.373 -3.323 1.00 0.00 H new ATOM 0 HG CYS A 15 5.269 0.108 -4.355 1.00 0.00 H new ATOM 190 N GLY A 16 2.073 -1.674 -7.272 1.00 0.00 N ATOM 191 CA GLY A 16 2.695 -2.143 -8.496 1.00 0.00 C ATOM 192 C GLY A 16 3.800 -1.222 -8.975 1.00 0.00 C ATOM 193 O GLY A 16 3.876 -0.898 -10.159 1.00 0.00 O ATOM 0 H GLY A 16 1.216 -1.137 -7.405 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.103 -3.141 -8.333 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.937 -2.231 -9.274 1.00 0.00 H new ATOM 197 N GLU A 17 4.657 -0.798 -8.051 1.00 0.00 N ATOM 198 CA GLU A 17 5.761 0.094 -8.386 1.00 0.00 C ATOM 199 C GLU A 17 7.065 -0.398 -7.765 1.00 0.00 C ATOM 200 O GLU A 17 8.112 -0.402 -8.413 1.00 0.00 O ATOM 201 CB GLU A 17 5.460 1.516 -7.908 1.00 0.00 C ATOM 202 CG GLU A 17 4.183 2.097 -8.492 1.00 0.00 C ATOM 203 CD GLU A 17 3.983 3.554 -8.123 1.00 0.00 C ATOM 204 OE1 GLU A 17 3.358 3.821 -7.076 1.00 0.00 O ATOM 205 OE2 GLU A 17 4.452 4.427 -8.883 1.00 0.00 O ATOM 0 H GLU A 17 4.608 -1.058 -7.066 1.00 0.00 H new ATOM 0 HA GLU A 17 5.874 0.099 -9.470 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.385 1.517 -6.821 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.297 2.163 -8.170 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.208 2.001 -9.577 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.330 1.517 -8.140 1.00 0.00 H new ATOM 212 N CYS A 18 6.993 -0.812 -6.504 1.00 0.00 N ATOM 213 CA CYS A 18 8.167 -1.305 -5.793 1.00 0.00 C ATOM 214 C CYS A 18 7.940 -2.727 -5.289 1.00 0.00 C ATOM 215 O CYS A 18 8.819 -3.581 -5.392 1.00 0.00 O ATOM 216 CB CYS A 18 8.502 -0.384 -4.618 1.00 0.00 C ATOM 217 SG CYS A 18 7.352 -0.524 -3.212 1.00 0.00 S ATOM 0 H CYS A 18 6.134 -0.816 -5.954 1.00 0.00 H new ATOM 0 HA CYS A 18 9.005 -1.314 -6.490 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.511 -0.607 -4.272 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.506 0.648 -4.969 1.00 0.00 H new ATOM 0 HG CYS A 18 7.719 0.292 -2.269 1.00 0.00 H new ATOM 222 N GLY A 19 6.752 -2.974 -4.745 1.00 0.00 N ATOM 223 CA GLY A 19 6.430 -4.293 -4.233 1.00 0.00 C ATOM 224 C GLY A 19 6.037 -4.268 -2.769 1.00 0.00 C ATOM 225 O GLY A 19 6.554 -5.045 -1.966 1.00 0.00 O ATOM 0 H GLY A 19 6.007 -2.284 -4.650 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.614 -4.717 -4.818 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.290 -4.950 -4.364 1.00 0.00 H new ATOM 229 N LYS A 20 5.122 -3.371 -2.420 1.00 0.00 N ATOM 230 CA LYS A 20 4.660 -3.245 -1.042 1.00 0.00 C ATOM 231 C LYS A 20 3.138 -3.323 -0.970 1.00 0.00 C ATOM 232 O LYS A 20 2.436 -2.546 -1.617 1.00 0.00 O ATOM 233 CB LYS A 20 5.143 -1.925 -0.438 1.00 0.00 C ATOM 234 CG LYS A 20 6.616 -1.929 -0.068 1.00 0.00 C ATOM 235 CD LYS A 20 6.958 -0.783 0.869 1.00 0.00 C ATOM 236 CE LYS A 20 6.558 -1.096 2.303 1.00 0.00 C ATOM 237 NZ LYS A 20 6.588 0.118 3.165 1.00 0.00 N ATOM 0 H LYS A 20 4.685 -2.720 -3.072 1.00 0.00 H new ATOM 0 HA LYS A 20 5.077 -4.073 -0.468 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.958 -1.120 -1.149 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.554 -1.705 0.452 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.870 -2.877 0.407 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.220 -1.853 -0.972 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.028 -0.582 0.824 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.450 0.123 0.538 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.556 -1.525 2.315 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.232 -1.849 2.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.816 -0.156 4.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.311 0.777 2.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.657 0.582 3.144 1.00 0.00 H new ATOM 251 N SER A 21 2.635 -4.264 -0.177 1.00 0.00 N ATOM 252 CA SER A 21 1.196 -4.443 -0.022 1.00 0.00 C ATOM 253 C SER A 21 0.720 -3.886 1.316 1.00 0.00 C ATOM 254 O SER A 21 1.478 -3.835 2.285 1.00 0.00 O ATOM 255 CB SER A 21 0.831 -5.925 -0.129 1.00 0.00 C ATOM 256 OG SER A 21 1.385 -6.665 0.945 1.00 0.00 O ATOM 0 H SER A 21 3.202 -4.914 0.368 1.00 0.00 H new ATOM 0 HA SER A 21 0.698 -3.894 -0.822 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.253 -6.037 -0.131 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.194 -6.325 -1.076 1.00 0.00 H new ATOM 0 HG SER A 21 1.274 -7.623 0.773 1.00 0.00 H new ATOM 262 N TYR A 22 -0.540 -3.469 1.360 1.00 0.00 N ATOM 263 CA TYR A 22 -1.118 -2.912 2.578 1.00 0.00 C ATOM 264 C TYR A 22 -2.509 -3.485 2.832 1.00 0.00 C ATOM 265 O TYR A 22 -3.250 -3.783 1.896 1.00 0.00 O ATOM 266 CB TYR A 22 -1.192 -1.387 2.482 1.00 0.00 C ATOM 267 CG TYR A 22 0.152 -0.707 2.610 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.987 -0.561 1.509 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.586 -0.208 3.832 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.216 0.059 1.622 1.00 0.00 C ATOM 271 CE2 TYR A 22 1.813 0.416 3.954 1.00 0.00 C ATOM 272 CZ TYR A 22 2.624 0.546 2.846 1.00 0.00 C ATOM 273 OH TYR A 22 3.847 1.166 2.962 1.00 0.00 O ATOM 0 H TYR A 22 -1.181 -3.506 0.567 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.474 -3.186 3.414 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.639 -1.113 1.527 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.855 -1.014 3.263 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.670 -0.939 0.548 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.046 -0.310 4.702 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.854 0.162 0.757 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.135 0.799 4.911 1.00 0.00 H new ATOM 0 HH TYR A 22 3.982 1.452 3.890 1.00 0.00 H new ATOM 283 N ASN A 23 -2.857 -3.635 4.106 1.00 0.00 N ATOM 284 CA ASN A 23 -4.159 -4.172 4.485 1.00 0.00 C ATOM 285 C ASN A 23 -5.287 -3.336 3.888 1.00 0.00 C ATOM 286 O ASN A 23 -6.297 -3.873 3.435 1.00 0.00 O ATOM 287 CB ASN A 23 -4.292 -4.214 6.009 1.00 0.00 C ATOM 288 CG ASN A 23 -5.650 -4.721 6.456 1.00 0.00 C ATOM 289 OD1 ASN A 23 -5.851 -5.924 6.625 1.00 0.00 O ATOM 290 ND2 ASN A 23 -6.589 -3.802 6.651 1.00 0.00 N ATOM 0 H ASN A 23 -2.256 -3.392 4.893 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.235 -5.186 4.092 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.514 -4.856 6.422 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.129 -3.215 6.413 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.522 -4.082 6.953 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.377 -2.816 6.499 1.00 0.00 H new ATOM 297 N GLN A 24 -5.105 -2.019 3.889 1.00 0.00 N ATOM 298 CA GLN A 24 -6.108 -1.110 3.348 1.00 0.00 C ATOM 299 C GLN A 24 -5.581 -0.395 2.107 1.00 0.00 C ATOM 300 O GLN A 24 -4.406 -0.516 1.762 1.00 0.00 O ATOM 301 CB GLN A 24 -6.521 -0.084 4.405 1.00 0.00 C ATOM 302 CG GLN A 24 -7.667 -0.549 5.288 1.00 0.00 C ATOM 303 CD GLN A 24 -8.439 0.605 5.897 1.00 0.00 C ATOM 304 OE1 GLN A 24 -8.095 1.099 6.972 1.00 0.00 O ATOM 305 NE2 GLN A 24 -9.490 1.042 5.213 1.00 0.00 N ATOM 0 H GLN A 24 -4.273 -1.559 4.258 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.980 -1.699 3.064 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.660 0.146 5.032 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.809 0.842 3.908 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.347 -1.166 4.700 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.274 -1.179 6.086 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.740 0.604 4.326 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.048 1.816 5.574 1.00 0.00 H new ATOM 314 N ARG A 25 -6.459 0.348 1.441 1.00 0.00 N ATOM 315 CA ARG A 25 -6.082 1.080 0.238 1.00 0.00 C ATOM 316 C ARG A 25 -5.497 2.444 0.593 1.00 0.00 C ATOM 317 O ARG A 25 -4.504 2.877 0.007 1.00 0.00 O ATOM 318 CB ARG A 25 -7.295 1.256 -0.678 1.00 0.00 C ATOM 319 CG ARG A 25 -8.492 1.890 0.012 1.00 0.00 C ATOM 320 CD ARG A 25 -9.586 2.242 -0.984 1.00 0.00 C ATOM 321 NE ARG A 25 -10.565 3.166 -0.418 1.00 0.00 N ATOM 322 CZ ARG A 25 -11.562 3.699 -1.115 1.00 0.00 C ATOM 323 NH1 ARG A 25 -11.711 3.401 -2.399 1.00 0.00 N ATOM 324 NH2 ARG A 25 -12.412 4.533 -0.529 1.00 0.00 N ATOM 0 H ARG A 25 -7.436 0.459 1.714 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.320 0.502 -0.286 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.009 1.872 -1.531 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.587 0.282 -1.072 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.887 1.204 0.761 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.175 2.790 0.539 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.138 2.688 -1.872 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.091 1.331 -1.305 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.478 3.416 0.567 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.059 2.761 -2.853 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.477 3.812 -2.932 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.300 4.765 0.458 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.177 4.942 -1.066 1.00 0.00 H new ATOM 338 N VAL A 26 -6.119 3.117 1.555 1.00 0.00 N ATOM 339 CA VAL A 26 -5.660 4.432 1.989 1.00 0.00 C ATOM 340 C VAL A 26 -4.201 4.387 2.428 1.00 0.00 C ATOM 341 O VAL A 26 -3.498 5.397 2.390 1.00 0.00 O ATOM 342 CB VAL A 26 -6.518 4.971 3.149 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.687 3.911 4.226 1.00 0.00 C ATOM 344 CG2 VAL A 26 -5.898 6.235 3.726 1.00 0.00 C ATOM 0 H VAL A 26 -6.943 2.774 2.049 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.758 5.100 1.134 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.506 5.221 2.762 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.296 4.310 5.037 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -7.178 3.035 3.801 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.709 3.626 4.613 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.517 6.603 4.545 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.898 6.012 4.099 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.834 6.997 2.949 1.00 0.00 H new ATOM 354 N HIS A 27 -3.750 3.208 2.846 1.00 0.00 N ATOM 355 CA HIS A 27 -2.373 3.030 3.292 1.00 0.00 C ATOM 356 C HIS A 27 -1.439 2.827 2.104 1.00 0.00 C ATOM 357 O HIS A 27 -0.267 3.205 2.150 1.00 0.00 O ATOM 358 CB HIS A 27 -2.273 1.838 4.244 1.00 0.00 C ATOM 359 CG HIS A 27 -2.475 2.202 5.683 1.00 0.00 C ATOM 360 ND1 HIS A 27 -1.476 2.111 6.630 1.00 0.00 N ATOM 361 CD2 HIS A 27 -3.568 2.661 6.335 1.00 0.00 C ATOM 362 CE1 HIS A 27 -1.947 2.497 7.802 1.00 0.00 C ATOM 363 NE2 HIS A 27 -3.215 2.836 7.651 1.00 0.00 N ATOM 0 H HIS A 27 -4.318 2.362 2.885 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.069 3.934 3.820 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.015 1.092 3.959 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.294 1.373 4.129 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.538 2.854 5.901 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.390 2.530 8.727 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.831 3.173 8.391 1.00 0.00 H new ATOM 371 N LEU A 28 -1.963 2.227 1.041 1.00 0.00 N ATOM 372 CA LEU A 28 -1.176 1.973 -0.161 1.00 0.00 C ATOM 373 C LEU A 28 -0.971 3.256 -0.959 1.00 0.00 C ATOM 374 O LEU A 28 0.160 3.633 -1.270 1.00 0.00 O ATOM 375 CB LEU A 28 -1.865 0.921 -1.032 1.00 0.00 C ATOM 376 CG LEU A 28 -1.484 0.923 -2.513 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.027 0.521 -2.690 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.395 -0.008 -3.299 1.00 0.00 C ATOM 0 H LEU A 28 -2.930 1.907 0.987 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.199 1.599 0.146 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.643 -0.064 -0.621 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.943 1.063 -0.954 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.610 1.934 -2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.226 0.528 -3.750 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.612 1.227 -2.160 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.126 -0.480 -2.287 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.109 0.006 -4.351 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.301 -1.022 -2.911 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.428 0.324 -3.199 1.00 0.00 H new ATOM 390 N THR A 29 -2.071 3.926 -1.287 1.00 0.00 N ATOM 391 CA THR A 29 -2.012 5.167 -2.048 1.00 0.00 C ATOM 392 C THR A 29 -1.021 6.145 -1.428 1.00 0.00 C ATOM 393 O THR A 29 -0.208 6.746 -2.130 1.00 0.00 O ATOM 394 CB THR A 29 -3.395 5.841 -2.132 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.384 6.858 -3.140 1.00 0.00 O ATOM 396 CG2 THR A 29 -3.783 6.449 -0.793 1.00 0.00 C ATOM 0 H THR A 29 -3.014 3.629 -1.037 1.00 0.00 H new ATOM 0 HA THR A 29 -1.681 4.906 -3.053 1.00 0.00 H new ATOM 0 HB THR A 29 -4.131 5.080 -2.393 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.267 7.280 -3.188 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.763 6.919 -0.877 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.820 5.667 -0.035 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.045 7.198 -0.506 1.00 0.00 H new ATOM 404 N GLN A 30 -1.094 6.299 -0.110 1.00 0.00 N ATOM 405 CA GLN A 30 -0.201 7.205 0.603 1.00 0.00 C ATOM 406 C GLN A 30 1.258 6.820 0.380 1.00 0.00 C ATOM 407 O GLN A 30 2.117 7.683 0.197 1.00 0.00 O ATOM 408 CB GLN A 30 -0.520 7.196 2.099 1.00 0.00 C ATOM 409 CG GLN A 30 -1.744 8.020 2.466 1.00 0.00 C ATOM 410 CD GLN A 30 -1.719 8.493 3.906 1.00 0.00 C ATOM 411 OE1 GLN A 30 -0.729 9.061 4.368 1.00 0.00 O ATOM 412 NE2 GLN A 30 -2.812 8.261 4.624 1.00 0.00 N ATOM 0 H GLN A 30 -1.762 5.809 0.485 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.356 8.210 0.211 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.675 6.167 2.423 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.341 7.576 2.648 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.807 8.884 1.805 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.642 7.425 2.299 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.609 7.787 4.200 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.854 8.557 5.599 1.00 0.00 H new ATOM 421 N HIS A 31 1.530 5.519 0.395 1.00 0.00 N ATOM 422 CA HIS A 31 2.886 5.020 0.194 1.00 0.00 C ATOM 423 C HIS A 31 3.369 5.315 -1.223 1.00 0.00 C ATOM 424 O HIS A 31 4.501 5.753 -1.424 1.00 0.00 O ATOM 425 CB HIS A 31 2.943 3.516 0.462 1.00 0.00 C ATOM 426 CG HIS A 31 4.032 2.814 -0.290 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.364 2.911 0.050 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.978 2.000 -1.370 1.00 0.00 C ATOM 429 CE1 HIS A 31 6.084 2.188 -0.789 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.267 1.625 -1.661 1.00 0.00 N ATOM 0 H HIS A 31 0.830 4.792 0.544 1.00 0.00 H new ATOM 0 HA HIS A 31 3.543 5.532 0.897 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.086 3.351 1.530 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.984 3.071 0.196 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.088 1.701 -1.903 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.158 2.076 -0.766 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.548 1.012 -2.426 1.00 0.00 H new ATOM 438 N GLN A 32 2.502 5.071 -2.201 1.00 0.00 N ATOM 439 CA GLN A 32 2.842 5.309 -3.599 1.00 0.00 C ATOM 440 C GLN A 32 3.439 6.700 -3.785 1.00 0.00 C ATOM 441 O GLN A 32 4.272 6.916 -4.666 1.00 0.00 O ATOM 442 CB GLN A 32 1.602 5.152 -4.481 1.00 0.00 C ATOM 443 CG GLN A 32 1.053 3.734 -4.511 1.00 0.00 C ATOM 444 CD GLN A 32 -0.235 3.624 -5.304 1.00 0.00 C ATOM 445 OE1 GLN A 32 -1.064 4.535 -5.293 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.409 2.506 -5.998 1.00 0.00 N ATOM 0 H GLN A 32 1.560 4.709 -2.051 1.00 0.00 H new ATOM 0 HA GLN A 32 3.587 4.571 -3.896 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.824 5.827 -4.123 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.848 5.459 -5.497 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.800 3.068 -4.944 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.877 3.395 -3.490 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.304 1.777 -5.978 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.256 2.376 -6.551 1.00 0.00 H new ATOM 455 N ARG A 33 3.009 7.640 -2.950 1.00 0.00 N ATOM 456 CA ARG A 33 3.500 9.010 -3.023 1.00 0.00 C ATOM 457 C ARG A 33 5.022 9.037 -3.129 1.00 0.00 C ATOM 458 O ARG A 33 5.591 9.870 -3.834 1.00 0.00 O ATOM 459 CB ARG A 33 3.049 9.803 -1.795 1.00 0.00 C ATOM 460 CG ARG A 33 1.560 10.109 -1.780 1.00 0.00 C ATOM 461 CD ARG A 33 1.266 11.409 -1.048 1.00 0.00 C ATOM 462 NE ARG A 33 -0.136 11.509 -0.652 1.00 0.00 N ATOM 463 CZ ARG A 33 -0.625 10.975 0.462 1.00 0.00 C ATOM 464 NH1 ARG A 33 0.170 10.308 1.286 1.00 0.00 N ATOM 465 NH2 ARG A 33 -1.913 11.110 0.753 1.00 0.00 N ATOM 0 H ARG A 33 2.321 7.477 -2.215 1.00 0.00 H new ATOM 0 HA ARG A 33 3.082 9.472 -3.918 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.305 9.242 -0.896 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.604 10.740 -1.754 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.191 10.175 -2.803 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.024 9.290 -1.300 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.898 11.478 -0.163 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.523 12.252 -1.689 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.775 12.017 -1.264 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.160 10.203 1.066 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.208 9.899 2.140 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.527 11.624 0.121 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.288 10.700 1.608 1.00 0.00 H new ATOM 479 N VAL A 34 5.675 8.121 -2.422 1.00 0.00 N ATOM 480 CA VAL A 34 7.131 8.039 -2.436 1.00 0.00 C ATOM 481 C VAL A 34 7.659 7.887 -3.858 1.00 0.00 C ATOM 482 O VAL A 34 8.663 8.496 -4.228 1.00 0.00 O ATOM 483 CB VAL A 34 7.635 6.859 -1.584 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.045 6.921 -0.183 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.299 5.536 -2.255 1.00 0.00 C ATOM 0 H VAL A 34 5.219 7.425 -1.832 1.00 0.00 H new ATOM 0 HA VAL A 34 7.505 8.970 -2.010 1.00 0.00 H new ATOM 0 HB VAL A 34 8.719 6.932 -1.499 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.412 6.079 0.404 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.341 7.854 0.296 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.958 6.874 -0.244 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.662 4.713 -1.639 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.219 5.452 -2.372 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.775 5.494 -3.235 1.00 0.00 H new ATOM 495 N HIS A 35 6.976 7.069 -4.653 1.00 0.00 N ATOM 496 CA HIS A 35 7.375 6.837 -6.036 1.00 0.00 C ATOM 497 C HIS A 35 7.030 8.040 -6.910 1.00 0.00 C ATOM 498 O HIS A 35 7.655 8.267 -7.947 1.00 0.00 O ATOM 499 CB HIS A 35 6.693 5.583 -6.583 1.00 0.00 C ATOM 500 CG HIS A 35 6.797 4.399 -5.671 1.00 0.00 C ATOM 501 ND1 HIS A 35 7.994 3.947 -5.158 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.843 3.574 -5.179 1.00 0.00 C ATOM 503 CE1 HIS A 35 7.773 2.894 -4.391 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.475 2.648 -4.387 1.00 0.00 N ATOM 0 H HIS A 35 6.144 6.556 -4.363 1.00 0.00 H new ATOM 0 HA HIS A 35 8.455 6.692 -6.057 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.640 5.801 -6.763 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.136 5.329 -7.546 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.908 4.361 -5.342 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.782 3.633 -5.373 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.525 2.331 -3.858 1.00 0.00 H new