USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 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 -137:sc= -0.321 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -1.23 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.84! K(o=-8!,f=-9.8) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.59! C(o=-8!,f=-8.7!) USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= -0.0216 (180deg=-0.194) 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 180:sc= -0.0852 USER MOD Single : A 22 TYR OH : rot 180:sc= -0.0135 USER MOD Single : A 23 ASN : amide:sc= -1.82! K(o=-1.8!,f=-1.3) USER MOD Single : A 24 GLN : amide:sc= -0.386 K(o=-0.39,f=-1.3) USER MOD Single : A 27 HIS : no HD1:sc= -1.19 K(o=-1.2,f=-0.033) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0353 X(o=-0.035,f=-0.22) USER MOD Single : A 32 GLN : amide:sc= -0.0868 K(o=-0.087,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.159 -9.655 1.298 1.00 0.00 N ATOM 103 CA LYS A 11 -3.569 -8.258 1.222 1.00 0.00 C ATOM 104 C LYS A 11 -4.406 -8.004 -0.027 1.00 0.00 C ATOM 105 O LYS A 11 -4.064 -8.430 -1.130 1.00 0.00 O ATOM 106 CB LYS A 11 -2.341 -7.344 1.221 1.00 0.00 C ATOM 107 CG LYS A 11 -1.404 -7.583 2.392 1.00 0.00 C ATOM 108 CD LYS A 11 -1.771 -6.717 3.586 1.00 0.00 C ATOM 109 CE LYS A 11 -0.792 -6.907 4.734 1.00 0.00 C ATOM 110 NZ LYS A 11 0.572 -6.421 4.387 1.00 0.00 N ATOM 0 HA LYS A 11 -4.179 -8.036 2.098 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.791 -7.489 0.291 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.671 -6.305 1.237 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.440 -8.634 2.679 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.379 -7.370 2.088 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.783 -5.669 3.287 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.778 -6.965 3.921 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.155 -6.373 5.613 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.744 -7.963 4.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.144 -6.345 5.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.023 -7.091 3.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.503 -5.487 3.935 1.00 0.00 H new ATOM 124 N PRO A 12 -5.529 -7.291 0.147 1.00 0.00 N ATOM 125 CA PRO A 12 -6.437 -6.962 -0.956 1.00 0.00 C ATOM 126 C PRO A 12 -5.830 -5.953 -1.925 1.00 0.00 C ATOM 127 O PRO A 12 -6.243 -5.862 -3.082 1.00 0.00 O ATOM 128 CB PRO A 12 -7.652 -6.359 -0.248 1.00 0.00 C ATOM 129 CG PRO A 12 -7.116 -5.827 1.036 1.00 0.00 C ATOM 130 CD PRO A 12 -5.999 -6.751 1.433 1.00 0.00 C ATOM 0 HA PRO A 12 -6.672 -7.835 -1.565 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.106 -5.568 -0.845 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.422 -7.110 -0.075 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.753 -4.806 0.914 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.891 -5.801 1.802 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.206 -6.220 1.959 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.348 -7.542 2.097 1.00 0.00 H new ATOM 138 N PHE A 13 -4.848 -5.197 -1.447 1.00 0.00 N ATOM 139 CA PHE A 13 -4.184 -4.194 -2.271 1.00 0.00 C ATOM 140 C PHE A 13 -2.690 -4.484 -2.384 1.00 0.00 C ATOM 141 O PHE A 13 -2.126 -5.220 -1.575 1.00 0.00 O ATOM 142 CB PHE A 13 -4.401 -2.797 -1.686 1.00 0.00 C ATOM 143 CG PHE A 13 -5.844 -2.475 -1.423 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.732 -2.305 -2.474 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.313 -2.340 -0.126 1.00 0.00 C ATOM 146 CE1 PHE A 13 -8.061 -2.009 -2.236 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.641 -2.044 0.118 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.515 -1.877 -0.938 1.00 0.00 C ATOM 0 H PHE A 13 -4.494 -5.260 -0.492 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.620 -4.234 -3.269 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.842 -2.711 -0.754 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.991 -2.056 -2.373 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.381 -2.405 -3.491 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.633 -2.467 0.704 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.743 -1.881 -3.063 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.995 -1.943 1.133 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.552 -1.643 -0.749 1.00 0.00 H new ATOM 158 N LYS A 14 -2.055 -3.901 -3.395 1.00 0.00 N ATOM 159 CA LYS A 14 -0.627 -4.095 -3.616 1.00 0.00 C ATOM 160 C LYS A 14 -0.044 -2.951 -4.440 1.00 0.00 C ATOM 161 O LYS A 14 -0.713 -2.398 -5.313 1.00 0.00 O ATOM 162 CB LYS A 14 -0.375 -5.428 -4.324 1.00 0.00 C ATOM 163 CG LYS A 14 1.089 -5.829 -4.364 1.00 0.00 C ATOM 164 CD LYS A 14 1.345 -6.902 -5.409 1.00 0.00 C ATOM 165 CE LYS A 14 2.733 -7.506 -5.258 1.00 0.00 C ATOM 166 NZ LYS A 14 3.121 -8.308 -6.451 1.00 0.00 N ATOM 0 H LYS A 14 -2.507 -3.290 -4.075 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.133 -4.108 -2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.943 -6.210 -3.821 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.754 -5.365 -5.344 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.701 -4.954 -4.582 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.394 -6.195 -3.383 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.594 -7.686 -5.318 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.240 -6.473 -6.406 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.461 -6.710 -5.103 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.759 -8.139 -4.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.073 -8.703 -6.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.441 -9.083 -6.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.121 -7.699 -7.294 1.00 0.00 H new ATOM 180 N CYS A 15 1.207 -2.603 -4.158 1.00 0.00 N ATOM 181 CA CYS A 15 1.882 -1.526 -4.874 1.00 0.00 C ATOM 182 C CYS A 15 2.622 -2.065 -6.094 1.00 0.00 C ATOM 183 O CYS A 15 3.481 -2.938 -5.978 1.00 0.00 O ATOM 184 CB CYS A 15 2.862 -0.805 -3.946 1.00 0.00 C ATOM 185 SG CYS A 15 4.173 0.111 -4.818 1.00 0.00 S ATOM 0 H CYS A 15 1.774 -3.051 -3.439 1.00 0.00 H new ATOM 0 HA CYS A 15 1.126 -0.818 -5.213 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.306 -0.111 -3.316 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.324 -1.537 -3.283 1.00 0.00 H new ATOM 0 HG CYS A 15 5.310 -0.084 -4.220 1.00 0.00 H new ATOM 190 N GLY A 16 2.282 -1.537 -7.266 1.00 0.00 N ATOM 191 CA GLY A 16 2.923 -1.976 -8.492 1.00 0.00 C ATOM 192 C GLY A 16 4.080 -1.082 -8.894 1.00 0.00 C ATOM 193 O GLY A 16 4.198 -0.694 -10.055 1.00 0.00 O ATOM 0 H GLY A 16 1.574 -0.813 -7.388 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.284 -2.997 -8.364 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.187 -1.996 -9.296 1.00 0.00 H new ATOM 197 N GLU A 17 4.934 -0.753 -7.930 1.00 0.00 N ATOM 198 CA GLU A 17 6.085 0.103 -8.189 1.00 0.00 C ATOM 199 C GLU A 17 7.344 -0.466 -7.542 1.00 0.00 C ATOM 200 O GLU A 17 8.406 -0.519 -8.163 1.00 0.00 O ATOM 201 CB GLU A 17 5.825 1.518 -7.667 1.00 0.00 C ATOM 202 CG GLU A 17 4.833 2.304 -8.507 1.00 0.00 C ATOM 203 CD GLU A 17 5.480 2.958 -9.713 1.00 0.00 C ATOM 204 OE1 GLU A 17 5.527 2.315 -10.782 1.00 0.00 O ATOM 205 OE2 GLU A 17 5.938 4.113 -9.588 1.00 0.00 O ATOM 0 H GLU A 17 4.850 -1.066 -6.963 1.00 0.00 H new ATOM 0 HA GLU A 17 6.239 0.144 -9.267 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.453 1.456 -6.644 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.769 2.062 -7.631 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.038 1.638 -8.842 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.366 3.071 -7.889 1.00 0.00 H new ATOM 212 N CYS A 18 7.218 -0.892 -6.290 1.00 0.00 N ATOM 213 CA CYS A 18 8.344 -1.456 -5.556 1.00 0.00 C ATOM 214 C CYS A 18 8.014 -2.857 -5.048 1.00 0.00 C ATOM 215 O CYS A 18 8.839 -3.767 -5.125 1.00 0.00 O ATOM 216 CB CYS A 18 8.719 -0.552 -4.381 1.00 0.00 C ATOM 217 SG CYS A 18 7.458 -0.474 -3.069 1.00 0.00 S ATOM 0 H CYS A 18 6.346 -0.857 -5.762 1.00 0.00 H new ATOM 0 HA CYS A 18 9.192 -1.525 -6.238 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.655 -0.905 -3.949 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.901 0.455 -4.755 1.00 0.00 H new ATOM 0 HG CYS A 18 7.868 0.314 -2.120 1.00 0.00 H new ATOM 222 N GLY A 19 6.802 -3.023 -4.529 1.00 0.00 N ATOM 223 CA GLY A 19 6.384 -4.315 -4.016 1.00 0.00 C ATOM 224 C GLY A 19 5.899 -4.240 -2.582 1.00 0.00 C ATOM 225 O GLY A 19 6.098 -5.171 -1.802 1.00 0.00 O ATOM 0 H GLY A 19 6.101 -2.286 -4.454 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.588 -4.712 -4.645 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.218 -5.014 -4.078 1.00 0.00 H new ATOM 229 N LYS A 20 5.260 -3.129 -2.232 1.00 0.00 N ATOM 230 CA LYS A 20 4.745 -2.935 -0.882 1.00 0.00 C ATOM 231 C LYS A 20 3.231 -3.122 -0.846 1.00 0.00 C ATOM 232 O LYS A 20 2.483 -2.315 -1.396 1.00 0.00 O ATOM 233 CB LYS A 20 5.109 -1.539 -0.371 1.00 0.00 C ATOM 234 CG LYS A 20 6.514 -1.447 0.199 1.00 0.00 C ATOM 235 CD LYS A 20 6.645 -0.292 1.177 1.00 0.00 C ATOM 236 CE LYS A 20 7.757 -0.538 2.185 1.00 0.00 C ATOM 237 NZ LYS A 20 9.067 -0.019 1.704 1.00 0.00 N ATOM 0 H LYS A 20 5.086 -2.349 -2.865 1.00 0.00 H new ATOM 0 HA LYS A 20 5.202 -3.683 -0.234 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.010 -0.825 -1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.394 -1.245 0.397 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.765 -2.381 0.702 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.229 -1.320 -0.613 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.846 0.629 0.629 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.701 -0.150 1.703 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.502 -0.060 3.131 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.840 -1.607 2.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.798 -0.206 2.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.323 -0.494 0.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.996 1.006 1.542 1.00 0.00 H new ATOM 251 N SER A 21 2.788 -4.191 -0.192 1.00 0.00 N ATOM 252 CA SER A 21 1.363 -4.485 -0.086 1.00 0.00 C ATOM 253 C SER A 21 0.798 -3.966 1.233 1.00 0.00 C ATOM 254 O SER A 21 1.477 -3.981 2.261 1.00 0.00 O ATOM 255 CB SER A 21 1.122 -5.992 -0.199 1.00 0.00 C ATOM 256 OG SER A 21 2.084 -6.600 -1.043 1.00 0.00 O ATOM 0 H SER A 21 3.394 -4.867 0.272 1.00 0.00 H new ATOM 0 HA SER A 21 0.851 -3.980 -0.905 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.164 -6.445 0.791 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.122 -6.175 -0.591 1.00 0.00 H new ATOM 0 HG SER A 21 1.909 -7.563 -1.097 1.00 0.00 H new ATOM 262 N TYR A 22 -0.448 -3.507 1.196 1.00 0.00 N ATOM 263 CA TYR A 22 -1.104 -2.981 2.387 1.00 0.00 C ATOM 264 C TYR A 22 -2.508 -3.559 2.535 1.00 0.00 C ATOM 265 O TYR A 22 -3.164 -3.886 1.547 1.00 0.00 O ATOM 266 CB TYR A 22 -1.173 -1.454 2.324 1.00 0.00 C ATOM 267 CG TYR A 22 0.171 -0.781 2.487 1.00 0.00 C ATOM 268 CD1 TYR A 22 1.012 -0.591 1.397 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.599 -0.333 3.731 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.241 0.024 1.542 1.00 0.00 C ATOM 271 CE2 TYR A 22 1.826 0.284 3.884 1.00 0.00 C ATOM 272 CZ TYR A 22 2.643 0.459 2.787 1.00 0.00 C ATOM 273 OH TYR A 22 3.866 1.073 2.935 1.00 0.00 O ATOM 0 H TYR A 22 -1.024 -3.489 0.354 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.516 -3.276 3.256 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.605 -1.157 1.368 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.846 -1.096 3.103 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.700 -0.930 0.420 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.038 -0.469 4.592 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.883 0.163 0.685 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.143 0.627 4.858 1.00 0.00 H new ATOM 0 HH TYR A 22 3.997 1.320 3.874 1.00 0.00 H new ATOM 283 N ASN A 23 -2.963 -3.681 3.778 1.00 0.00 N ATOM 284 CA ASN A 23 -4.289 -4.218 4.057 1.00 0.00 C ATOM 285 C ASN A 23 -5.376 -3.233 3.638 1.00 0.00 C ATOM 286 O ASN A 23 -6.455 -3.633 3.203 1.00 0.00 O ATOM 287 CB ASN A 23 -4.428 -4.543 5.546 1.00 0.00 C ATOM 288 CG ASN A 23 -4.800 -3.327 6.371 1.00 0.00 C ATOM 289 OD1 ASN A 23 -4.038 -2.364 6.456 1.00 0.00 O ATOM 290 ND2 ASN A 23 -5.977 -3.366 6.985 1.00 0.00 N ATOM 0 H ASN A 23 -2.433 -3.415 4.608 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.410 -5.134 3.478 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.187 -5.314 5.677 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.488 -4.955 5.914 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.281 -2.577 7.555 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.577 -4.185 6.887 1.00 0.00 H new ATOM 297 N GLN A 24 -5.081 -1.944 3.771 1.00 0.00 N ATOM 298 CA GLN A 24 -6.033 -0.901 3.406 1.00 0.00 C ATOM 299 C GLN A 24 -5.499 -0.057 2.253 1.00 0.00 C ATOM 300 O GLN A 24 -4.340 0.358 2.260 1.00 0.00 O ATOM 301 CB GLN A 24 -6.332 -0.009 4.612 1.00 0.00 C ATOM 302 CG GLN A 24 -7.353 -0.603 5.569 1.00 0.00 C ATOM 303 CD GLN A 24 -8.657 -0.959 4.884 1.00 0.00 C ATOM 304 OE1 GLN A 24 -9.010 -0.382 3.855 1.00 0.00 O ATOM 305 NE2 GLN A 24 -9.383 -1.916 5.452 1.00 0.00 N ATOM 0 H GLN A 24 -4.191 -1.597 4.129 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.956 -1.383 3.083 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.405 0.179 5.153 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.696 0.956 4.259 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.934 -1.497 6.032 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.551 0.108 6.371 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.053 -2.368 6.305 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.270 -2.198 5.035 1.00 0.00 H new ATOM 314 N ARG A 25 -6.352 0.194 1.266 1.00 0.00 N ATOM 315 CA ARG A 25 -5.966 0.988 0.106 1.00 0.00 C ATOM 316 C ARG A 25 -5.591 2.408 0.519 1.00 0.00 C ATOM 317 O ARG A 25 -4.995 3.155 -0.257 1.00 0.00 O ATOM 318 CB ARG A 25 -7.105 1.027 -0.915 1.00 0.00 C ATOM 319 CG ARG A 25 -8.436 1.462 -0.326 1.00 0.00 C ATOM 320 CD ARG A 25 -8.615 2.970 -0.407 1.00 0.00 C ATOM 321 NE ARG A 25 -10.021 3.350 -0.519 1.00 0.00 N ATOM 322 CZ ARG A 25 -10.830 3.487 0.526 1.00 0.00 C ATOM 323 NH1 ARG A 25 -10.376 3.276 1.753 1.00 0.00 N ATOM 324 NH2 ARG A 25 -12.098 3.835 0.343 1.00 0.00 N ATOM 0 H ARG A 25 -7.315 -0.141 1.246 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.094 0.518 -0.350 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.835 1.708 -1.722 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.219 0.037 -1.357 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.249 0.969 -0.858 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.496 1.143 0.714 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.184 3.434 0.480 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.066 3.354 -1.267 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.402 3.519 -1.450 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.403 3.008 1.897 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.000 3.382 2.553 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.451 3.997 -0.600 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.719 3.940 1.145 1.00 0.00 H new ATOM 338 N VAL A 26 -5.944 2.774 1.747 1.00 0.00 N ATOM 339 CA VAL A 26 -5.644 4.104 2.265 1.00 0.00 C ATOM 340 C VAL A 26 -4.171 4.229 2.639 1.00 0.00 C ATOM 341 O VAL A 26 -3.584 5.307 2.542 1.00 0.00 O ATOM 342 CB VAL A 26 -6.506 4.434 3.498 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.124 3.542 4.670 1.00 0.00 C ATOM 344 CG2 VAL A 26 -6.366 5.903 3.868 1.00 0.00 C ATOM 0 H VAL A 26 -6.438 2.168 2.402 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.875 4.813 1.470 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.550 4.243 3.252 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -6.743 3.789 5.532 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.280 2.498 4.399 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.075 3.699 4.920 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.982 6.119 4.741 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.323 6.123 4.096 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.693 6.521 3.032 1.00 0.00 H new ATOM 354 N HIS A 27 -3.579 3.119 3.066 1.00 0.00 N ATOM 355 CA HIS A 27 -2.173 3.103 3.455 1.00 0.00 C ATOM 356 C HIS A 27 -1.276 2.896 2.238 1.00 0.00 C ATOM 357 O HIS A 27 -0.108 3.289 2.240 1.00 0.00 O ATOM 358 CB HIS A 27 -1.918 2.002 4.484 1.00 0.00 C ATOM 359 CG HIS A 27 -2.087 2.457 5.901 1.00 0.00 C ATOM 360 ND1 HIS A 27 -1.033 2.584 6.781 1.00 0.00 N ATOM 361 CD2 HIS A 27 -3.196 2.816 6.590 1.00 0.00 C ATOM 362 CE1 HIS A 27 -1.486 3.001 7.950 1.00 0.00 C ATOM 363 NE2 HIS A 27 -2.796 3.150 7.860 1.00 0.00 N ATOM 0 H HIS A 27 -4.050 2.219 3.152 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.934 4.068 3.902 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.599 1.173 4.293 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.906 1.620 4.352 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.207 2.836 6.211 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.888 3.188 8.829 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.410 3.462 8.612 1.00 0.00 H new ATOM 371 N LEU A 28 -1.828 2.276 1.201 1.00 0.00 N ATOM 372 CA LEU A 28 -1.077 2.015 -0.023 1.00 0.00 C ATOM 373 C LEU A 28 -0.937 3.285 -0.856 1.00 0.00 C ATOM 374 O LEU A 28 0.165 3.657 -1.261 1.00 0.00 O ATOM 375 CB LEU A 28 -1.767 0.925 -0.845 1.00 0.00 C ATOM 376 CG LEU A 28 -1.357 0.833 -2.315 1.00 0.00 C ATOM 377 CD1 LEU A 28 0.123 0.508 -2.438 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.196 -0.211 -3.038 1.00 0.00 C ATOM 0 H LEU A 28 -2.792 1.945 1.183 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.080 1.674 0.256 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.571 -0.038 -0.373 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.844 1.089 -0.798 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.535 1.801 -2.783 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.396 0.447 -3.492 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.709 1.291 -1.957 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.327 -0.447 -1.954 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.891 -0.263 -4.083 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.050 -1.184 -2.568 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.249 0.065 -2.981 1.00 0.00 H new ATOM 390 N THR A 29 -2.061 3.948 -1.109 1.00 0.00 N ATOM 391 CA THR A 29 -2.064 5.177 -1.893 1.00 0.00 C ATOM 392 C THR A 29 -1.108 6.208 -1.303 1.00 0.00 C ATOM 393 O THR A 29 -0.387 6.887 -2.033 1.00 0.00 O ATOM 394 CB THR A 29 -3.475 5.789 -1.973 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.538 6.735 -3.046 1.00 0.00 O ATOM 396 CG2 THR A 29 -3.844 6.472 -0.665 1.00 0.00 C ATOM 0 H THR A 29 -2.981 3.654 -0.782 1.00 0.00 H new ATOM 0 HA THR A 29 -1.734 4.912 -2.897 1.00 0.00 H new ATOM 0 HB THR A 29 -4.187 4.984 -2.157 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.439 7.119 -3.091 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.845 6.897 -0.746 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.824 5.743 0.145 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.128 7.267 -0.455 1.00 0.00 H new ATOM 404 N GLN A 30 -1.108 6.317 0.022 1.00 0.00 N ATOM 405 CA GLN A 30 -0.239 7.266 0.709 1.00 0.00 C ATOM 406 C GLN A 30 1.228 6.896 0.521 1.00 0.00 C ATOM 407 O GLN A 30 2.108 7.757 0.569 1.00 0.00 O ATOM 408 CB GLN A 30 -0.579 7.314 2.199 1.00 0.00 C ATOM 409 CG GLN A 30 -1.765 8.209 2.525 1.00 0.00 C ATOM 410 CD GLN A 30 -1.381 9.672 2.626 1.00 0.00 C ATOM 411 OE1 GLN A 30 -1.802 10.494 1.811 1.00 0.00 O ATOM 412 NE2 GLN A 30 -0.578 10.005 3.630 1.00 0.00 N ATOM 0 H GLN A 30 -1.699 5.761 0.640 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.404 8.252 0.274 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.791 6.303 2.547 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.293 7.665 2.751 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.528 8.090 1.756 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.210 7.888 3.467 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.253 9.291 4.282 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.286 10.975 3.749 1.00 0.00 H new ATOM 421 N HIS A 31 1.486 5.609 0.308 1.00 0.00 N ATOM 422 CA HIS A 31 2.848 5.125 0.113 1.00 0.00 C ATOM 423 C HIS A 31 3.326 5.404 -1.308 1.00 0.00 C ATOM 424 O HIS A 31 4.483 5.765 -1.524 1.00 0.00 O ATOM 425 CB HIS A 31 2.925 3.626 0.405 1.00 0.00 C ATOM 426 CG HIS A 31 4.020 2.926 -0.341 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.356 3.091 -0.045 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.970 2.054 -1.375 1.00 0.00 C ATOM 429 CE1 HIS A 31 6.081 2.352 -0.866 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.264 1.712 -1.682 1.00 0.00 N ATOM 0 H HIS A 31 0.770 4.883 0.266 1.00 0.00 H new ATOM 0 HA HIS A 31 3.499 5.657 0.807 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.074 3.480 1.475 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.971 3.165 0.150 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.078 1.694 -1.867 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.159 2.283 -0.869 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.548 1.068 -2.420 1.00 0.00 H new ATOM 438 N GLN A 32 2.428 5.234 -2.273 1.00 0.00 N ATOM 439 CA GLN A 32 2.760 5.467 -3.674 1.00 0.00 C ATOM 440 C GLN A 32 3.313 6.874 -3.876 1.00 0.00 C ATOM 441 O GLN A 32 3.896 7.179 -4.917 1.00 0.00 O ATOM 442 CB GLN A 32 1.525 5.261 -4.553 1.00 0.00 C ATOM 443 CG GLN A 32 1.009 3.831 -4.552 1.00 0.00 C ATOM 444 CD GLN A 32 -0.076 3.602 -5.585 1.00 0.00 C ATOM 445 OE1 GLN A 32 -0.306 4.439 -6.458 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.752 2.462 -5.491 1.00 0.00 N ATOM 0 H GLN A 32 1.466 4.936 -2.111 1.00 0.00 H new ATOM 0 HA GLN A 32 3.528 4.750 -3.964 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.731 5.925 -4.211 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.765 5.551 -5.576 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.838 3.150 -4.744 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.620 3.590 -3.563 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.528 1.796 -4.751 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.494 2.253 -6.158 1.00 0.00 H new ATOM 455 N ARG A 33 3.127 7.727 -2.874 1.00 0.00 N ATOM 456 CA ARG A 33 3.607 9.102 -2.943 1.00 0.00 C ATOM 457 C ARG A 33 5.123 9.141 -3.113 1.00 0.00 C ATOM 458 O ARG A 33 5.668 10.077 -3.697 1.00 0.00 O ATOM 459 CB ARG A 33 3.205 9.868 -1.681 1.00 0.00 C ATOM 460 CG ARG A 33 1.738 10.267 -1.653 1.00 0.00 C ATOM 461 CD ARG A 33 1.483 11.382 -0.650 1.00 0.00 C ATOM 462 NE ARG A 33 0.092 11.824 -0.664 1.00 0.00 N ATOM 463 CZ ARG A 33 -0.445 12.529 -1.654 1.00 0.00 C ATOM 464 NH1 ARG A 33 0.290 12.870 -2.704 1.00 0.00 N ATOM 465 NH2 ARG A 33 -1.719 12.894 -1.595 1.00 0.00 N ATOM 0 H ARG A 33 2.648 7.490 -2.005 1.00 0.00 H new ATOM 0 HA ARG A 33 3.149 9.577 -3.810 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.422 9.253 -0.808 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.819 10.765 -1.600 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.429 10.592 -2.646 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.129 9.400 -1.398 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.743 11.036 0.350 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.134 12.227 -0.874 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.500 11.578 0.129 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.270 12.591 -2.753 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.125 13.411 -3.463 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.287 12.633 -0.789 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.130 13.435 -2.356 1.00 0.00 H new ATOM 479 N VAL A 34 5.798 8.119 -2.597 1.00 0.00 N ATOM 480 CA VAL A 34 7.250 8.036 -2.693 1.00 0.00 C ATOM 481 C VAL A 34 7.696 7.845 -4.138 1.00 0.00 C ATOM 482 O VAL A 34 8.757 8.324 -4.540 1.00 0.00 O ATOM 483 CB VAL A 34 7.803 6.879 -1.839 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.229 6.932 -0.432 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.502 5.541 -2.497 1.00 0.00 C ATOM 0 H VAL A 34 5.362 7.337 -2.108 1.00 0.00 H new ATOM 0 HA VAL A 34 7.647 8.979 -2.316 1.00 0.00 H new ATOM 0 HB VAL A 34 8.885 6.988 -1.768 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.631 6.107 0.156 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.501 7.878 0.036 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.143 6.849 -0.479 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.900 4.735 -1.881 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.424 5.421 -2.600 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.967 5.507 -3.482 1.00 0.00 H new ATOM 495 N HIS A 35 6.879 7.141 -4.915 1.00 0.00 N ATOM 496 CA HIS A 35 7.189 6.887 -6.318 1.00 0.00 C ATOM 497 C HIS A 35 6.815 8.087 -7.183 1.00 0.00 C ATOM 498 O HIS A 35 7.265 8.209 -8.323 1.00 0.00 O ATOM 499 CB HIS A 35 6.451 5.640 -6.808 1.00 0.00 C ATOM 500 CG HIS A 35 6.667 4.438 -5.941 1.00 0.00 C ATOM 501 ND1 HIS A 35 7.902 4.080 -5.444 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.795 3.510 -5.482 1.00 0.00 C ATOM 503 CE1 HIS A 35 7.781 2.983 -4.718 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.512 2.616 -4.725 1.00 0.00 N ATOM 0 H HIS A 35 5.998 6.737 -4.598 1.00 0.00 H new ATOM 0 HA HIS A 35 8.263 6.721 -6.403 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.384 5.855 -6.857 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.777 5.410 -7.822 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.733 3.478 -5.675 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.583 2.473 -4.206 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.127 1.802 -4.246 1.00 0.00 H new