USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 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 -140:sc= -0.282 USER MOD Set 1.2: A 18 CYS SG : rot -119:sc= -1.61! USER MOD Set 1.3: A 22 TYR OH : rot 180:sc= -0.123 USER MOD Set 1.4: A 31 HIS : no HE2:sc= -1.85! K(o=-5.6!,f=-7.4) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -1.74 K(o=-5.6,f=-6.7!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 175:sc= 0.573 (180deg=0) USER MOD Set 2.2: A 23 ASN : amide:sc= 0.525 K(o=1.1,f=-3.6) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -160:sc= -0.39 USER MOD Single : A 24 GLN : amide:sc= -1.1 K(o=-1.1,f=-2.7) USER MOD Single : A 27 HIS : no HD1:sc= -0.0642 X(o=-0.064,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.175 K(o=-0.17,f=-2.3) USER MOD Single : A 32 GLN : amide:sc= -0.0218 K(o=-0.022,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -2.977 -9.577 0.738 1.00 0.00 N ATOM 103 CA LYS A 11 -3.536 -8.240 0.904 1.00 0.00 C ATOM 104 C LYS A 11 -4.392 -7.855 -0.298 1.00 0.00 C ATOM 105 O LYS A 11 -4.091 -8.200 -1.441 1.00 0.00 O ATOM 106 CB LYS A 11 -2.414 -7.216 1.094 1.00 0.00 C ATOM 107 CG LYS A 11 -1.908 -7.126 2.523 1.00 0.00 C ATOM 108 CD LYS A 11 -0.800 -8.132 2.786 1.00 0.00 C ATOM 109 CE LYS A 11 0.061 -7.716 3.969 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.648 -7.907 5.265 1.00 0.00 N ATOM 0 HA LYS A 11 -4.169 -8.245 1.791 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.582 -7.475 0.439 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.772 -6.235 0.782 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.540 -6.119 2.717 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.732 -7.302 3.214 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.235 -9.113 2.979 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.177 -8.229 1.897 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.983 -8.298 3.970 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.345 -6.669 3.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.000 -7.693 6.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.468 -7.269 5.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.971 -8.892 5.342 1.00 0.00 H new ATOM 124 N PRO A 12 -5.485 -7.123 -0.036 1.00 0.00 N ATOM 125 CA PRO A 12 -6.406 -6.674 -1.084 1.00 0.00 C ATOM 126 C PRO A 12 -5.787 -5.608 -1.983 1.00 0.00 C ATOM 127 O PRO A 12 -6.293 -5.327 -3.069 1.00 0.00 O ATOM 128 CB PRO A 12 -7.583 -6.092 -0.297 1.00 0.00 C ATOM 129 CG PRO A 12 -6.999 -5.686 1.012 1.00 0.00 C ATOM 130 CD PRO A 12 -5.906 -6.676 1.303 1.00 0.00 C ATOM 0 HA PRO A 12 -6.685 -7.486 -1.756 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.023 -5.240 -0.815 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.375 -6.829 -0.166 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.604 -4.671 0.965 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.755 -5.698 1.797 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.083 -6.217 1.850 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.267 -7.507 1.909 1.00 0.00 H new ATOM 138 N PHE A 13 -4.689 -5.018 -1.522 1.00 0.00 N ATOM 139 CA PHE A 13 -4.001 -3.982 -2.284 1.00 0.00 C ATOM 140 C PHE A 13 -2.504 -4.266 -2.359 1.00 0.00 C ATOM 141 O PHE A 13 -1.942 -4.931 -1.488 1.00 0.00 O ATOM 142 CB PHE A 13 -4.241 -2.610 -1.651 1.00 0.00 C ATOM 143 CG PHE A 13 -5.676 -2.360 -1.285 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.633 -2.171 -2.269 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.068 -2.315 0.043 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.954 -1.942 -1.936 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.388 -2.087 0.382 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.332 -1.898 -0.608 1.00 0.00 C ATOM 0 H PHE A 13 -4.257 -5.239 -0.625 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.404 -3.982 -3.297 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.625 -2.519 -0.756 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.911 -1.836 -2.345 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.343 -2.203 -3.309 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.334 -2.460 0.822 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.690 -1.798 -2.713 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.681 -2.057 1.421 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.363 -1.716 -0.345 1.00 0.00 H new ATOM 158 N LYS A 14 -1.863 -3.758 -3.406 1.00 0.00 N ATOM 159 CA LYS A 14 -0.431 -3.954 -3.596 1.00 0.00 C ATOM 160 C LYS A 14 0.163 -2.839 -4.450 1.00 0.00 C ATOM 161 O LYS A 14 -0.514 -2.274 -5.310 1.00 0.00 O ATOM 162 CB LYS A 14 -0.165 -5.311 -4.253 1.00 0.00 C ATOM 163 CG LYS A 14 1.309 -5.670 -4.332 1.00 0.00 C ATOM 164 CD LYS A 14 1.541 -6.884 -5.215 1.00 0.00 C ATOM 165 CE LYS A 14 3.003 -7.303 -5.214 1.00 0.00 C ATOM 166 NZ LYS A 14 3.278 -8.359 -6.227 1.00 0.00 N ATOM 0 H LYS A 14 -2.313 -3.207 -4.137 1.00 0.00 H new ATOM 0 HA LYS A 14 0.047 -3.930 -2.617 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.689 -6.085 -3.693 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.584 -5.306 -5.259 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.870 -4.822 -4.724 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.690 -5.869 -3.330 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.924 -7.712 -4.866 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.227 -6.659 -6.234 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.630 -6.434 -5.416 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.275 -7.670 -4.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.285 -8.617 -6.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.699 -9.198 -6.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.043 -8.001 -7.175 1.00 0.00 H new ATOM 180 N CYS A 15 1.432 -2.527 -4.210 1.00 0.00 N ATOM 181 CA CYS A 15 2.118 -1.480 -4.957 1.00 0.00 C ATOM 182 C CYS A 15 2.864 -2.065 -6.153 1.00 0.00 C ATOM 183 O CYS A 15 3.843 -2.793 -5.992 1.00 0.00 O ATOM 184 CB CYS A 15 3.095 -0.732 -4.048 1.00 0.00 C ATOM 185 SG CYS A 15 4.293 0.309 -4.942 1.00 0.00 S ATOM 0 H CYS A 15 2.007 -2.985 -3.503 1.00 0.00 H new ATOM 0 HA CYS A 15 1.368 -0.780 -5.326 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.527 -0.105 -3.360 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.640 -1.457 -3.443 1.00 0.00 H new ATOM 0 HG CYS A 15 5.458 0.217 -4.372 1.00 0.00 H new ATOM 190 N GLY A 16 2.394 -1.741 -7.354 1.00 0.00 N ATOM 191 CA GLY A 16 3.028 -2.242 -8.559 1.00 0.00 C ATOM 192 C GLY A 16 4.213 -1.399 -8.984 1.00 0.00 C ATOM 193 O GLY A 16 4.384 -1.110 -10.168 1.00 0.00 O ATOM 0 H GLY A 16 1.585 -1.140 -7.514 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.357 -3.268 -8.393 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.296 -2.268 -9.367 1.00 0.00 H new ATOM 197 N GLU A 17 5.032 -1.001 -8.016 1.00 0.00 N ATOM 198 CA GLU A 17 6.206 -0.183 -8.297 1.00 0.00 C ATOM 199 C GLU A 17 7.441 -0.743 -7.597 1.00 0.00 C ATOM 200 O GLU A 17 8.448 -1.046 -8.238 1.00 0.00 O ATOM 201 CB GLU A 17 5.967 1.262 -7.853 1.00 0.00 C ATOM 202 CG GLU A 17 4.641 1.833 -8.327 1.00 0.00 C ATOM 203 CD GLU A 17 4.691 2.309 -9.766 1.00 0.00 C ATOM 204 OE1 GLU A 17 5.799 2.625 -10.248 1.00 0.00 O ATOM 205 OE2 GLU A 17 3.622 2.364 -10.409 1.00 0.00 O ATOM 0 H GLU A 17 4.904 -1.232 -7.031 1.00 0.00 H new ATOM 0 HA GLU A 17 6.380 -0.202 -9.373 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.005 1.310 -6.765 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.777 1.887 -8.228 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.866 1.073 -8.226 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.357 2.665 -7.683 1.00 0.00 H new ATOM 212 N CYS A 18 7.355 -0.879 -6.278 1.00 0.00 N ATOM 213 CA CYS A 18 8.464 -1.402 -5.489 1.00 0.00 C ATOM 214 C CYS A 18 8.174 -2.825 -5.020 1.00 0.00 C ATOM 215 O CYS A 18 9.024 -3.709 -5.121 1.00 0.00 O ATOM 216 CB CYS A 18 8.730 -0.500 -4.283 1.00 0.00 C ATOM 217 SG CYS A 18 7.460 -0.605 -2.981 1.00 0.00 S ATOM 0 H CYS A 18 6.528 -0.634 -5.733 1.00 0.00 H new ATOM 0 HA CYS A 18 9.351 -1.420 -6.122 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.697 -0.761 -3.854 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.801 0.533 -4.624 1.00 0.00 H new ATOM 0 HG CYS A 18 6.908 0.561 -2.819 1.00 0.00 H new ATOM 222 N GLY A 19 6.966 -3.038 -4.505 1.00 0.00 N ATOM 223 CA GLY A 19 6.585 -4.354 -4.028 1.00 0.00 C ATOM 224 C GLY A 19 6.139 -4.339 -2.579 1.00 0.00 C ATOM 225 O GLY A 19 6.563 -5.175 -1.782 1.00 0.00 O ATOM 0 H GLY A 19 6.245 -2.322 -4.410 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.778 -4.743 -4.649 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.429 -5.035 -4.138 1.00 0.00 H new ATOM 229 N LYS A 20 5.281 -3.383 -2.236 1.00 0.00 N ATOM 230 CA LYS A 20 4.777 -3.261 -0.874 1.00 0.00 C ATOM 231 C LYS A 20 3.256 -3.380 -0.844 1.00 0.00 C ATOM 232 O LYS A 20 2.551 -2.606 -1.490 1.00 0.00 O ATOM 233 CB LYS A 20 5.206 -1.923 -0.268 1.00 0.00 C ATOM 234 CG LYS A 20 6.645 -1.908 0.217 1.00 0.00 C ATOM 235 CD LYS A 20 6.881 -0.801 1.230 1.00 0.00 C ATOM 236 CE LYS A 20 8.210 -0.978 1.950 1.00 0.00 C ATOM 237 NZ LYS A 20 9.345 -0.419 1.166 1.00 0.00 N ATOM 0 H LYS A 20 4.921 -2.682 -2.883 1.00 0.00 H new ATOM 0 HA LYS A 20 5.199 -4.073 -0.283 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.074 -1.138 -1.012 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.548 -1.684 0.567 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.889 -2.871 0.666 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.315 -1.774 -0.632 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.865 0.165 0.725 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.070 -0.793 1.958 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.164 -0.488 2.922 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.384 -2.038 2.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.232 -0.560 1.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.405 -0.904 0.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.192 0.598 1.011 1.00 0.00 H new ATOM 251 N SER A 21 2.759 -4.354 -0.088 1.00 0.00 N ATOM 252 CA SER A 21 1.322 -4.576 0.024 1.00 0.00 C ATOM 253 C SER A 21 0.802 -4.094 1.375 1.00 0.00 C ATOM 254 O SER A 21 1.519 -4.124 2.375 1.00 0.00 O ATOM 255 CB SER A 21 0.997 -6.059 -0.161 1.00 0.00 C ATOM 256 OG SER A 21 1.456 -6.823 0.941 1.00 0.00 O ATOM 0 H SER A 21 3.330 -5.001 0.456 1.00 0.00 H new ATOM 0 HA SER A 21 0.829 -4.003 -0.761 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.080 -6.187 -0.273 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.459 -6.424 -1.078 1.00 0.00 H new ATOM 0 HG SER A 21 1.532 -7.764 0.678 1.00 0.00 H new ATOM 262 N TYR A 22 -0.450 -3.651 1.396 1.00 0.00 N ATOM 263 CA TYR A 22 -1.067 -3.160 2.622 1.00 0.00 C ATOM 264 C TYR A 22 -2.462 -3.752 2.805 1.00 0.00 C ATOM 265 O TYR A 22 -3.023 -4.342 1.884 1.00 0.00 O ATOM 266 CB TYR A 22 -1.147 -1.633 2.602 1.00 0.00 C ATOM 267 CG TYR A 22 0.199 -0.958 2.470 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.861 -0.916 1.250 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.808 -0.360 3.567 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.092 -0.301 1.125 1.00 0.00 C ATOM 271 CE2 TYR A 22 2.038 0.259 3.451 1.00 0.00 C ATOM 272 CZ TYR A 22 2.676 0.285 2.229 1.00 0.00 C ATOM 273 OH TYR A 22 3.901 0.900 2.109 1.00 0.00 O ATOM 0 H TYR A 22 -1.058 -3.622 0.577 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.446 -3.473 3.461 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.783 -1.322 1.773 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.627 -1.291 3.519 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.406 -1.372 0.383 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.312 -0.379 4.526 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.594 -0.279 0.169 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.497 0.720 4.313 1.00 0.00 H new ATOM 0 HH TYR A 22 4.171 1.263 2.978 1.00 0.00 H new ATOM 283 N ASN A 23 -3.014 -3.588 4.003 1.00 0.00 N ATOM 284 CA ASN A 23 -4.343 -4.104 4.308 1.00 0.00 C ATOM 285 C ASN A 23 -5.426 -3.170 3.778 1.00 0.00 C ATOM 286 O ASN A 23 -6.425 -3.618 3.216 1.00 0.00 O ATOM 287 CB ASN A 23 -4.507 -4.287 5.819 1.00 0.00 C ATOM 288 CG ASN A 23 -3.585 -5.354 6.375 1.00 0.00 C ATOM 289 OD1 ASN A 23 -3.130 -6.238 5.649 1.00 0.00 O ATOM 290 ND2 ASN A 23 -3.304 -5.277 7.671 1.00 0.00 N ATOM 0 H ASN A 23 -2.562 -3.102 4.778 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.451 -5.071 3.817 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.307 -3.340 6.321 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.541 -4.553 6.040 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.689 -5.968 8.101 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.703 -4.527 8.236 1.00 0.00 H new ATOM 297 N GLN A 24 -5.219 -1.869 3.960 1.00 0.00 N ATOM 298 CA GLN A 24 -6.177 -0.872 3.499 1.00 0.00 C ATOM 299 C GLN A 24 -5.640 -0.121 2.285 1.00 0.00 C ATOM 300 O GLN A 24 -4.430 -0.062 2.064 1.00 0.00 O ATOM 301 CB GLN A 24 -6.498 0.115 4.623 1.00 0.00 C ATOM 302 CG GLN A 24 -7.363 -0.477 5.724 1.00 0.00 C ATOM 303 CD GLN A 24 -6.627 -1.513 6.551 1.00 0.00 C ATOM 304 OE1 GLN A 24 -6.949 -2.701 6.509 1.00 0.00 O ATOM 305 NE2 GLN A 24 -5.632 -1.067 7.309 1.00 0.00 N ATOM 0 H GLN A 24 -4.397 -1.482 4.423 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.091 -1.390 3.208 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.565 0.473 5.058 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.006 0.982 4.200 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.711 0.323 6.377 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.248 -0.934 5.280 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.400 -0.074 7.313 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.100 -1.718 7.887 1.00 0.00 H new ATOM 314 N ARG A 25 -6.548 0.452 1.500 1.00 0.00 N ATOM 315 CA ARG A 25 -6.165 1.197 0.308 1.00 0.00 C ATOM 316 C ARG A 25 -5.578 2.556 0.681 1.00 0.00 C ATOM 317 O ARG A 25 -4.737 3.099 -0.036 1.00 0.00 O ATOM 318 CB ARG A 25 -7.373 1.387 -0.611 1.00 0.00 C ATOM 319 CG ARG A 25 -8.536 2.106 0.053 1.00 0.00 C ATOM 320 CD ARG A 25 -9.585 2.527 -0.964 1.00 0.00 C ATOM 321 NE ARG A 25 -10.349 3.687 -0.514 1.00 0.00 N ATOM 322 CZ ARG A 25 -9.924 4.940 -0.638 1.00 0.00 C ATOM 323 NH1 ARG A 25 -8.747 5.192 -1.194 1.00 0.00 N ATOM 324 NH2 ARG A 25 -10.677 5.943 -0.204 1.00 0.00 N ATOM 0 H ARG A 25 -7.553 0.414 1.669 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.403 0.623 -0.219 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.064 1.950 -1.492 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.711 0.411 -0.959 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.991 1.453 0.798 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.167 2.985 0.582 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.099 2.759 -1.912 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.265 1.695 -1.149 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.258 3.527 -0.081 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.166 4.423 -1.528 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.423 6.155 -1.288 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.583 5.752 0.225 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.350 6.904 -0.299 1.00 0.00 H new ATOM 338 N VAL A 26 -6.027 3.099 1.808 1.00 0.00 N ATOM 339 CA VAL A 26 -5.547 4.394 2.277 1.00 0.00 C ATOM 340 C VAL A 26 -4.067 4.333 2.637 1.00 0.00 C ATOM 341 O VAL A 26 -3.361 5.340 2.582 1.00 0.00 O ATOM 342 CB VAL A 26 -6.343 4.877 3.503 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.288 3.843 4.617 1.00 0.00 C ATOM 344 CG2 VAL A 26 -5.816 6.220 3.985 1.00 0.00 C ATOM 0 H VAL A 26 -6.722 2.663 2.413 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.690 5.100 1.459 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.385 5.005 3.210 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -6.856 4.202 5.475 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.717 2.905 4.264 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.251 3.680 4.911 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.390 6.546 4.852 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.766 6.121 4.261 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.913 6.957 3.187 1.00 0.00 H new ATOM 354 N HIS A 27 -3.602 3.143 3.006 1.00 0.00 N ATOM 355 CA HIS A 27 -2.204 2.950 3.375 1.00 0.00 C ATOM 356 C HIS A 27 -1.335 2.766 2.134 1.00 0.00 C ATOM 357 O HIS A 27 -0.141 3.068 2.149 1.00 0.00 O ATOM 358 CB HIS A 27 -2.061 1.739 4.297 1.00 0.00 C ATOM 359 CG HIS A 27 -2.196 2.073 5.750 1.00 0.00 C ATOM 360 ND1 HIS A 27 -1.716 1.261 6.757 1.00 0.00 N ATOM 361 CD2 HIS A 27 -2.760 3.138 6.365 1.00 0.00 C ATOM 362 CE1 HIS A 27 -1.981 1.813 7.928 1.00 0.00 C ATOM 363 NE2 HIS A 27 -2.614 2.953 7.718 1.00 0.00 N ATOM 0 H HIS A 27 -4.172 2.299 3.057 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.867 3.841 3.904 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.816 0.999 4.031 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.088 1.277 4.128 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.237 3.978 5.882 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.724 1.402 8.893 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.941 3.592 8.443 1.00 0.00 H new ATOM 371 N LEU A 28 -1.941 2.268 1.062 1.00 0.00 N ATOM 372 CA LEU A 28 -1.223 2.043 -0.187 1.00 0.00 C ATOM 373 C LEU A 28 -1.026 3.351 -0.946 1.00 0.00 C ATOM 374 O LEU A 28 0.098 3.724 -1.283 1.00 0.00 O ATOM 375 CB LEU A 28 -1.982 1.043 -1.061 1.00 0.00 C ATOM 376 CG LEU A 28 -1.524 0.941 -2.517 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.060 0.537 -2.590 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.392 -0.049 -3.281 1.00 0.00 C ATOM 0 H LEU A 28 -2.928 2.012 1.033 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.242 1.634 0.056 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.899 0.056 -0.605 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.038 1.311 -1.051 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.632 1.921 -2.981 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.247 0.470 -3.634 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.549 1.283 -2.080 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.075 -0.432 -2.109 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.052 -0.109 -4.315 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.317 -1.032 -2.817 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.430 0.284 -3.259 1.00 0.00 H new ATOM 390 N THR A 29 -2.127 4.048 -1.210 1.00 0.00 N ATOM 391 CA THR A 29 -2.076 5.315 -1.927 1.00 0.00 C ATOM 392 C THR A 29 -1.127 6.295 -1.246 1.00 0.00 C ATOM 393 O THR A 29 -0.455 7.084 -1.910 1.00 0.00 O ATOM 394 CB THR A 29 -3.472 5.959 -2.031 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.528 6.826 -3.169 1.00 0.00 O ATOM 396 CG2 THR A 29 -3.800 6.746 -0.771 1.00 0.00 C ATOM 0 H THR A 29 -3.065 3.755 -0.937 1.00 0.00 H new ATOM 0 HA THR A 29 -1.709 5.095 -2.930 1.00 0.00 H new ATOM 0 HB THR A 29 -4.208 5.163 -2.145 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.419 7.230 -3.229 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.790 7.191 -0.868 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.785 6.077 0.090 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.060 7.534 -0.631 1.00 0.00 H new ATOM 404 N GLN A 30 -1.076 6.237 0.080 1.00 0.00 N ATOM 405 CA GLN A 30 -0.208 7.119 0.850 1.00 0.00 C ATOM 406 C GLN A 30 1.255 6.715 0.696 1.00 0.00 C ATOM 407 O GLN A 30 2.159 7.525 0.904 1.00 0.00 O ATOM 408 CB GLN A 30 -0.602 7.096 2.328 1.00 0.00 C ATOM 409 CG GLN A 30 -1.849 7.908 2.638 1.00 0.00 C ATOM 410 CD GLN A 30 -1.565 9.393 2.751 1.00 0.00 C ATOM 411 OE1 GLN A 30 -1.399 10.084 1.745 1.00 0.00 O ATOM 412 NE2 GLN A 30 -1.508 9.893 3.980 1.00 0.00 N ATOM 0 H GLN A 30 -1.626 5.588 0.644 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.329 8.131 0.465 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.765 6.063 2.636 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.228 7.478 2.923 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.590 7.742 1.856 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.286 7.553 3.571 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.652 9.284 4.786 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.321 10.886 4.118 1.00 0.00 H new ATOM 421 N HIS A 31 1.480 5.457 0.331 1.00 0.00 N ATOM 422 CA HIS A 31 2.834 4.945 0.148 1.00 0.00 C ATOM 423 C HIS A 31 3.325 5.202 -1.273 1.00 0.00 C ATOM 424 O HIS A 31 4.490 5.539 -1.485 1.00 0.00 O ATOM 425 CB HIS A 31 2.881 3.447 0.453 1.00 0.00 C ATOM 426 CG HIS A 31 3.981 2.725 -0.262 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.277 2.676 0.206 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.972 2.018 -1.416 1.00 0.00 C ATOM 429 CE1 HIS A 31 6.019 1.972 -0.630 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.250 1.560 -1.623 1.00 0.00 N ATOM 0 H HIS A 31 0.743 4.774 0.156 1.00 0.00 H new ATOM 0 HA HIS A 31 3.491 5.470 0.841 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.004 3.307 1.527 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.926 2.999 0.180 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.611 3.115 1.064 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.119 1.846 -2.055 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.074 1.768 -0.521 1.00 0.00 H new ATOM 438 N GLN A 32 2.430 5.041 -2.242 1.00 0.00 N ATOM 439 CA GLN A 32 2.774 5.255 -3.643 1.00 0.00 C ATOM 440 C GLN A 32 3.253 6.684 -3.873 1.00 0.00 C ATOM 441 O GLN A 32 3.881 6.982 -4.890 1.00 0.00 O ATOM 442 CB GLN A 32 1.569 4.958 -4.537 1.00 0.00 C ATOM 443 CG GLN A 32 1.046 3.537 -4.402 1.00 0.00 C ATOM 444 CD GLN A 32 -0.208 3.296 -5.218 1.00 0.00 C ATOM 445 OE1 GLN A 32 -1.154 4.083 -5.172 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.223 2.203 -5.973 1.00 0.00 N ATOM 0 H GLN A 32 1.462 4.763 -2.083 1.00 0.00 H new ATOM 0 HA GLN A 32 3.585 4.573 -3.900 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.767 5.656 -4.295 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.845 5.137 -5.576 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.820 2.838 -4.718 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.837 3.329 -3.353 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.583 1.578 -5.981 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.040 1.989 -6.544 1.00 0.00 H new ATOM 455 N ARG A 33 2.954 7.564 -2.924 1.00 0.00 N ATOM 456 CA ARG A 33 3.353 8.963 -3.025 1.00 0.00 C ATOM 457 C ARG A 33 4.866 9.086 -3.181 1.00 0.00 C ATOM 458 O ARG A 33 5.367 10.078 -3.711 1.00 0.00 O ATOM 459 CB ARG A 33 2.892 9.737 -1.788 1.00 0.00 C ATOM 460 CG ARG A 33 1.385 9.919 -1.711 1.00 0.00 C ATOM 461 CD ARG A 33 0.986 10.755 -0.504 1.00 0.00 C ATOM 462 NE ARG A 33 1.103 12.186 -0.767 1.00 0.00 N ATOM 463 CZ ARG A 33 0.813 13.124 0.128 1.00 0.00 C ATOM 464 NH1 ARG A 33 0.390 12.783 1.337 1.00 0.00 N ATOM 465 NH2 ARG A 33 0.945 14.406 -0.187 1.00 0.00 N ATOM 0 H ARG A 33 2.437 7.333 -2.076 1.00 0.00 H new ATOM 0 HA ARG A 33 2.878 9.388 -3.909 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.233 9.214 -0.894 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.369 10.717 -1.784 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.028 10.400 -2.622 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.902 8.944 -1.655 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.041 10.521 -0.224 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.616 10.490 0.345 1.00 0.00 H new ATOM 0 HE ARG A 33 1.425 12.482 -1.688 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.286 11.798 1.582 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.168 13.505 2.022 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.269 14.672 -1.117 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.722 15.126 0.501 1.00 0.00 H new ATOM 479 N VAL A 34 5.588 8.073 -2.714 1.00 0.00 N ATOM 480 CA VAL A 34 7.044 8.067 -2.802 1.00 0.00 C ATOM 481 C VAL A 34 7.507 7.864 -4.241 1.00 0.00 C ATOM 482 O VAL A 34 8.543 8.387 -4.651 1.00 0.00 O ATOM 483 CB VAL A 34 7.656 6.965 -1.917 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.118 7.061 -0.497 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.378 5.592 -2.509 1.00 0.00 C ATOM 0 H VAL A 34 5.189 7.246 -2.271 1.00 0.00 H new ATOM 0 HA VAL A 34 7.386 9.039 -2.447 1.00 0.00 H new ATOM 0 HB VAL A 34 8.736 7.109 -1.882 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.561 6.275 0.114 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.372 8.034 -0.077 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.034 6.943 -0.510 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.817 4.825 -1.871 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.301 5.436 -2.575 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.816 5.530 -3.505 1.00 0.00 H new ATOM 495 N HIS A 35 6.731 7.100 -5.004 1.00 0.00 N ATOM 496 CA HIS A 35 7.061 6.828 -6.398 1.00 0.00 C ATOM 497 C HIS A 35 6.473 7.897 -7.314 1.00 0.00 C ATOM 498 O HIS A 35 6.634 7.843 -8.534 1.00 0.00 O ATOM 499 CB HIS A 35 6.542 5.449 -6.807 1.00 0.00 C ATOM 500 CG HIS A 35 6.829 4.378 -5.800 1.00 0.00 C ATOM 501 ND1 HIS A 35 8.106 4.032 -5.413 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.994 3.577 -5.097 1.00 0.00 C ATOM 503 CE1 HIS A 35 8.045 3.063 -4.517 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.774 2.769 -4.308 1.00 0.00 N ATOM 0 H HIS A 35 5.870 6.659 -4.680 1.00 0.00 H new ATOM 0 HA HIS A 35 8.146 6.845 -6.499 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.465 5.508 -6.966 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.990 5.169 -7.760 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.964 4.458 -5.764 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.915 3.574 -5.148 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.890 2.592 -4.037 1.00 0.00 H new