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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 21 SER OG : rot -160:sc= -0.927 USER MOD Set 2.1: A 15 CYS SG : rot 47:sc= 1.5 USER MOD Set 2.2: A 18 CYS SG : rot -52:sc= -1.13 USER MOD Set 2.3: A 22 TYR OH : rot 0:sc= -0.879 USER MOD Set 2.4: A 31 HIS : no HD1:sc= -1.56 K(o=-5.3,f=-8.7) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -3.18 X(o=-5.3,f=-5.1!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0534) USER MOD Single : A 23 ASN : amide:sc= -0.889 K(o=-0.89,f=-4.2!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 27 HIS : no HD1:sc= -0.173 X(o=-0.17,f=-0.044) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 32 GLN : amide:sc= -0.0699 K(o=-0.07,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.155 -9.397 0.969 1.00 0.00 N ATOM 103 CA LYS A 11 -3.861 -8.122 0.983 1.00 0.00 C ATOM 104 C LYS A 11 -4.480 -7.828 -0.380 1.00 0.00 C ATOM 105 O LYS A 11 -3.915 -8.146 -1.426 1.00 0.00 O ATOM 106 CB LYS A 11 -2.907 -6.992 1.376 1.00 0.00 C ATOM 107 CG LYS A 11 -2.330 -7.141 2.773 1.00 0.00 C ATOM 108 CD LYS A 11 -1.087 -8.016 2.773 1.00 0.00 C ATOM 109 CE LYS A 11 -0.520 -8.179 4.174 1.00 0.00 C ATOM 110 NZ LYS A 11 0.296 -7.002 4.583 1.00 0.00 N ATOM 0 HA LYS A 11 -4.662 -8.186 1.720 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.089 -6.952 0.657 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.436 -6.042 1.310 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.084 -6.157 3.173 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.081 -7.574 3.433 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.330 -8.996 2.362 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.331 -7.576 2.122 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.337 -8.318 4.882 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.094 -9.079 4.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.665 -7.152 5.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.090 -6.884 3.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.296 -6.147 4.569 1.00 0.00 H new ATOM 124 N PRO A 12 -5.668 -7.205 -0.369 1.00 0.00 N ATOM 125 CA PRO A 12 -6.388 -6.853 -1.596 1.00 0.00 C ATOM 126 C PRO A 12 -5.699 -5.736 -2.372 1.00 0.00 C ATOM 127 O PRO A 12 -5.971 -5.529 -3.555 1.00 0.00 O ATOM 128 CB PRO A 12 -7.753 -6.386 -1.085 1.00 0.00 C ATOM 129 CG PRO A 12 -7.497 -5.920 0.307 1.00 0.00 C ATOM 130 CD PRO A 12 -6.399 -6.797 0.842 1.00 0.00 C ATOM 0 HA PRO A 12 -6.442 -7.691 -2.291 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.154 -5.583 -1.704 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.481 -7.197 -1.103 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.200 -4.871 0.319 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.396 -6.003 0.918 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.756 -6.257 1.537 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.798 -7.657 1.380 1.00 0.00 H new ATOM 138 N PHE A 13 -4.806 -5.018 -1.699 1.00 0.00 N ATOM 139 CA PHE A 13 -4.079 -3.920 -2.326 1.00 0.00 C ATOM 140 C PHE A 13 -2.577 -4.194 -2.328 1.00 0.00 C ATOM 141 O PHE A 13 -2.038 -4.767 -1.381 1.00 0.00 O ATOM 142 CB PHE A 13 -4.368 -2.607 -1.597 1.00 0.00 C ATOM 143 CG PHE A 13 -5.813 -2.433 -1.225 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.783 -2.300 -2.206 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.201 -2.401 0.104 1.00 0.00 C ATOM 146 CE1 PHE A 13 -8.113 -2.140 -1.867 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.530 -2.242 0.449 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.487 -2.110 -0.538 1.00 0.00 C ATOM 0 H PHE A 13 -4.568 -5.177 -0.720 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.417 -3.836 -3.359 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.760 -2.561 -0.693 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.061 -1.774 -2.230 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.496 -2.322 -3.247 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.457 -2.501 0.880 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.859 -2.038 -2.641 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.820 -2.221 1.489 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.526 -1.984 -0.271 1.00 0.00 H new ATOM 158 N LYS A 14 -1.908 -3.781 -3.398 1.00 0.00 N ATOM 159 CA LYS A 14 -0.469 -3.980 -3.526 1.00 0.00 C ATOM 160 C LYS A 14 0.151 -2.908 -4.415 1.00 0.00 C ATOM 161 O LYS A 14 -0.490 -2.404 -5.338 1.00 0.00 O ATOM 162 CB LYS A 14 -0.174 -5.368 -4.100 1.00 0.00 C ATOM 163 CG LYS A 14 1.305 -5.711 -4.131 1.00 0.00 C ATOM 164 CD LYS A 14 1.567 -6.978 -4.929 1.00 0.00 C ATOM 165 CE LYS A 14 3.038 -7.360 -4.900 1.00 0.00 C ATOM 166 NZ LYS A 14 3.281 -8.682 -5.543 1.00 0.00 N ATOM 0 H LYS A 14 -2.340 -3.306 -4.191 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.027 -3.903 -2.533 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.700 -6.116 -3.507 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.573 -5.426 -5.113 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.862 -4.883 -4.568 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.671 -5.839 -3.112 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.970 -7.795 -4.524 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.248 -6.832 -5.961 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.622 -6.595 -5.411 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.385 -7.389 -3.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.296 -8.906 -5.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.744 -9.417 -5.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.973 -8.647 -6.536 1.00 0.00 H new ATOM 180 N CYS A 15 1.404 -2.564 -4.133 1.00 0.00 N ATOM 181 CA CYS A 15 2.112 -1.552 -4.908 1.00 0.00 C ATOM 182 C CYS A 15 2.929 -2.195 -6.025 1.00 0.00 C ATOM 183 O CYS A 15 3.891 -2.917 -5.768 1.00 0.00 O ATOM 184 CB CYS A 15 3.029 -0.733 -3.998 1.00 0.00 C ATOM 185 SG CYS A 15 4.328 0.187 -4.885 1.00 0.00 S ATOM 0 H CYS A 15 1.949 -2.971 -3.373 1.00 0.00 H new ATOM 0 HA CYS A 15 1.372 -0.891 -5.358 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.423 -0.028 -3.429 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.500 -1.402 -3.278 1.00 0.00 H new ATOM 0 HG CYS A 15 3.803 0.813 -5.896 1.00 0.00 H new ATOM 190 N GLY A 16 2.536 -1.927 -7.267 1.00 0.00 N ATOM 191 CA GLY A 16 3.242 -2.487 -8.405 1.00 0.00 C ATOM 192 C GLY A 16 4.377 -1.600 -8.877 1.00 0.00 C ATOM 193 O GLY A 16 4.635 -1.498 -10.076 1.00 0.00 O ATOM 0 H GLY A 16 1.742 -1.333 -7.505 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.638 -3.467 -8.137 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.540 -2.640 -9.225 1.00 0.00 H new ATOM 197 N GLU A 17 5.054 -0.955 -7.933 1.00 0.00 N ATOM 198 CA GLU A 17 6.166 -0.070 -8.260 1.00 0.00 C ATOM 199 C GLU A 17 7.427 -0.479 -7.505 1.00 0.00 C ATOM 200 O GLU A 17 8.541 -0.335 -8.011 1.00 0.00 O ATOM 201 CB GLU A 17 5.807 1.380 -7.928 1.00 0.00 C ATOM 202 CG GLU A 17 4.586 1.891 -8.674 1.00 0.00 C ATOM 203 CD GLU A 17 3.333 1.100 -8.354 1.00 0.00 C ATOM 204 OE1 GLU A 17 2.893 1.134 -7.185 1.00 0.00 O ATOM 205 OE2 GLU A 17 2.793 0.446 -9.270 1.00 0.00 O ATOM 0 H GLU A 17 4.852 -1.028 -6.936 1.00 0.00 H new ATOM 0 HA GLU A 17 6.361 -0.153 -9.329 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.629 1.465 -6.856 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.659 2.019 -8.162 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.424 2.939 -8.422 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.775 1.846 -9.747 1.00 0.00 H new ATOM 212 N CYS A 18 7.245 -0.988 -6.292 1.00 0.00 N ATOM 213 CA CYS A 18 8.367 -1.418 -5.466 1.00 0.00 C ATOM 214 C CYS A 18 8.105 -2.797 -4.868 1.00 0.00 C ATOM 215 O CYS A 18 8.999 -3.641 -4.814 1.00 0.00 O ATOM 216 CB CYS A 18 8.620 -0.405 -4.347 1.00 0.00 C ATOM 217 SG CYS A 18 7.411 -0.481 -2.987 1.00 0.00 S ATOM 0 H CYS A 18 6.330 -1.113 -5.858 1.00 0.00 H new ATOM 0 HA CYS A 18 9.251 -1.478 -6.100 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.618 -0.570 -3.941 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.611 0.599 -4.771 1.00 0.00 H new ATOM 0 HG CYS A 18 6.207 -0.412 -3.472 1.00 0.00 H new ATOM 222 N GLY A 19 6.873 -3.019 -4.420 1.00 0.00 N ATOM 223 CA GLY A 19 6.516 -4.297 -3.833 1.00 0.00 C ATOM 224 C GLY A 19 6.077 -4.168 -2.387 1.00 0.00 C ATOM 225 O GLY A 19 6.512 -4.934 -1.527 1.00 0.00 O ATOM 0 H GLY A 19 6.116 -2.336 -4.453 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.712 -4.749 -4.415 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.370 -4.972 -3.892 1.00 0.00 H new ATOM 229 N LYS A 20 5.212 -3.195 -2.118 1.00 0.00 N ATOM 230 CA LYS A 20 4.713 -2.967 -0.767 1.00 0.00 C ATOM 231 C LYS A 20 3.194 -3.091 -0.720 1.00 0.00 C ATOM 232 O LYS A 20 2.478 -2.295 -1.327 1.00 0.00 O ATOM 233 CB LYS A 20 5.138 -1.583 -0.271 1.00 0.00 C ATOM 234 CG LYS A 20 6.555 -1.542 0.276 1.00 0.00 C ATOM 235 CD LYS A 20 6.724 -0.433 1.301 1.00 0.00 C ATOM 236 CE LYS A 20 6.387 -0.915 2.703 1.00 0.00 C ATOM 237 NZ LYS A 20 7.462 -1.777 3.267 1.00 0.00 N ATOM 0 H LYS A 20 4.842 -2.552 -2.818 1.00 0.00 H new ATOM 0 HA LYS A 20 5.142 -3.728 -0.115 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.053 -0.870 -1.091 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.448 -1.257 0.507 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.798 -2.501 0.733 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.258 -1.392 -0.543 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.751 -0.068 1.278 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.081 0.407 1.039 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.232 -0.055 3.355 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.450 -1.471 2.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.306 -1.904 4.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.446 -2.704 2.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.386 -1.326 3.112 1.00 0.00 H new ATOM 251 N SER A 21 2.708 -4.093 0.006 1.00 0.00 N ATOM 252 CA SER A 21 1.274 -4.322 0.130 1.00 0.00 C ATOM 253 C SER A 21 0.739 -3.728 1.430 1.00 0.00 C ATOM 254 O SER A 21 1.489 -3.516 2.383 1.00 0.00 O ATOM 255 CB SER A 21 0.969 -5.821 0.078 1.00 0.00 C ATOM 256 OG SER A 21 1.421 -6.474 1.251 1.00 0.00 O ATOM 0 H SER A 21 3.287 -4.759 0.517 1.00 0.00 H new ATOM 0 HA SER A 21 0.779 -3.828 -0.706 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.104 -5.973 -0.036 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.448 -6.263 -0.796 1.00 0.00 H new ATOM 0 HG SER A 21 1.511 -7.434 1.077 1.00 0.00 H new ATOM 262 N TYR A 22 -0.562 -3.460 1.459 1.00 0.00 N ATOM 263 CA TYR A 22 -1.198 -2.888 2.640 1.00 0.00 C ATOM 264 C TYR A 22 -2.628 -3.397 2.789 1.00 0.00 C ATOM 265 O TYR A 22 -3.417 -3.350 1.846 1.00 0.00 O ATOM 266 CB TYR A 22 -1.194 -1.361 2.557 1.00 0.00 C ATOM 267 CG TYR A 22 0.185 -0.767 2.381 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.972 -0.451 3.481 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.701 -0.521 1.114 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.233 0.092 3.325 1.00 0.00 C ATOM 271 CE2 TYR A 22 1.961 0.021 0.949 1.00 0.00 C ATOM 272 CZ TYR A 22 2.723 0.326 2.057 1.00 0.00 C ATOM 273 OH TYR A 22 3.978 0.867 1.897 1.00 0.00 O ATOM 0 H TYR A 22 -1.196 -3.630 0.679 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.628 -3.199 3.516 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.824 -1.049 1.724 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.642 -0.955 3.464 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.592 -0.633 4.475 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.107 -0.758 0.244 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.832 0.332 4.191 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.347 0.205 -0.043 1.00 0.00 H new ATOM 0 HH TYR A 22 4.381 1.024 2.776 1.00 0.00 H new ATOM 283 N ASN A 23 -2.954 -3.884 3.982 1.00 0.00 N ATOM 284 CA ASN A 23 -4.290 -4.402 4.257 1.00 0.00 C ATOM 285 C ASN A 23 -5.361 -3.448 3.738 1.00 0.00 C ATOM 286 O ASN A 23 -6.342 -3.874 3.129 1.00 0.00 O ATOM 287 CB ASN A 23 -4.474 -4.625 5.759 1.00 0.00 C ATOM 288 CG ASN A 23 -4.019 -3.434 6.581 1.00 0.00 C ATOM 289 OD1 ASN A 23 -4.642 -2.373 6.554 1.00 0.00 O ATOM 290 ND2 ASN A 23 -2.926 -3.605 7.316 1.00 0.00 N ATOM 0 H ASN A 23 -2.312 -3.931 4.773 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.396 -5.355 3.739 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.525 -4.827 5.967 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.913 -5.509 6.064 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.571 -2.839 7.889 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.441 -4.502 7.308 1.00 0.00 H new ATOM 297 N GLN A 24 -5.165 -2.156 3.983 1.00 0.00 N ATOM 298 CA GLN A 24 -6.114 -1.142 3.541 1.00 0.00 C ATOM 299 C GLN A 24 -5.606 -0.428 2.293 1.00 0.00 C ATOM 300 O GLN A 24 -4.431 -0.534 1.941 1.00 0.00 O ATOM 301 CB GLN A 24 -6.366 -0.127 4.657 1.00 0.00 C ATOM 302 CG GLN A 24 -7.453 -0.552 5.632 1.00 0.00 C ATOM 303 CD GLN A 24 -8.848 -0.284 5.102 1.00 0.00 C ATOM 304 OE1 GLN A 24 -9.157 0.825 4.666 1.00 0.00 O ATOM 305 NE2 GLN A 24 -9.701 -1.302 5.138 1.00 0.00 N ATOM 0 H GLN A 24 -4.357 -1.787 4.485 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.052 -1.641 3.296 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.439 0.034 5.207 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.642 0.829 4.212 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.348 -1.615 5.847 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.318 -0.022 6.575 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.403 -2.205 5.508 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.654 -1.181 4.796 1.00 0.00 H new ATOM 314 N ARG A 25 -6.498 0.299 1.628 1.00 0.00 N ATOM 315 CA ARG A 25 -6.139 1.030 0.419 1.00 0.00 C ATOM 316 C ARG A 25 -5.587 2.411 0.761 1.00 0.00 C ATOM 317 O ARG A 25 -4.868 3.017 -0.032 1.00 0.00 O ATOM 318 CB ARG A 25 -7.356 1.169 -0.498 1.00 0.00 C ATOM 319 CG ARG A 25 -8.495 1.965 0.118 1.00 0.00 C ATOM 320 CD ARG A 25 -9.605 2.219 -0.890 1.00 0.00 C ATOM 321 NE ARG A 25 -10.856 2.603 -0.241 1.00 0.00 N ATOM 322 CZ ARG A 25 -11.612 1.761 0.453 1.00 0.00 C ATOM 323 NH1 ARG A 25 -11.246 0.494 0.589 1.00 0.00 N ATOM 324 NH2 ARG A 25 -12.737 2.185 1.015 1.00 0.00 N ATOM 0 H ARG A 25 -7.474 0.397 1.906 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.363 0.466 -0.099 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.048 1.650 -1.426 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.719 0.175 -0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.897 1.424 0.975 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.116 2.916 0.491 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.297 3.006 -1.578 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.766 1.321 -1.486 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.166 3.571 -0.326 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.382 0.164 0.160 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.829 -0.151 1.123 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.022 3.159 0.914 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.317 1.537 1.548 1.00 0.00 H new ATOM 338 N VAL A 26 -5.929 2.901 1.948 1.00 0.00 N ATOM 339 CA VAL A 26 -5.467 4.210 2.396 1.00 0.00 C ATOM 340 C VAL A 26 -3.997 4.166 2.799 1.00 0.00 C ATOM 341 O VAL A 26 -3.329 5.198 2.865 1.00 0.00 O ATOM 342 CB VAL A 26 -6.299 4.721 3.588 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.413 3.648 4.659 1.00 0.00 C ATOM 344 CG2 VAL A 26 -5.688 5.992 4.157 1.00 0.00 C ATOM 0 H VAL A 26 -6.524 2.412 2.617 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.590 4.894 1.556 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.303 4.955 3.235 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.004 4.027 5.493 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.899 2.767 4.241 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.417 3.380 5.012 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.288 6.339 4.998 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.672 5.787 4.496 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.665 6.762 3.385 1.00 0.00 H new ATOM 354 N HIS A 27 -3.499 2.963 3.067 1.00 0.00 N ATOM 355 CA HIS A 27 -2.106 2.783 3.462 1.00 0.00 C ATOM 356 C HIS A 27 -1.222 2.540 2.243 1.00 0.00 C ATOM 357 O HIS A 27 0.005 2.566 2.337 1.00 0.00 O ATOM 358 CB HIS A 27 -1.978 1.616 4.441 1.00 0.00 C ATOM 359 CG HIS A 27 -2.265 1.992 5.862 1.00 0.00 C ATOM 360 ND1 HIS A 27 -2.634 1.075 6.823 1.00 0.00 N ATOM 361 CD2 HIS A 27 -2.232 3.193 6.484 1.00 0.00 C ATOM 362 CE1 HIS A 27 -2.818 1.696 7.974 1.00 0.00 C ATOM 363 NE2 HIS A 27 -2.580 2.983 7.795 1.00 0.00 N ATOM 0 H HIS A 27 -4.039 2.099 3.018 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.773 3.697 3.953 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.661 0.822 4.139 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.969 1.209 4.378 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.979 4.141 6.033 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.113 1.231 8.903 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.644 3.704 8.514 1.00 0.00 H new ATOM 371 N LEU A 28 -1.854 2.302 1.098 1.00 0.00 N ATOM 372 CA LEU A 28 -1.125 2.053 -0.141 1.00 0.00 C ATOM 373 C LEU A 28 -0.961 3.339 -0.944 1.00 0.00 C ATOM 374 O LEU A 28 0.146 3.693 -1.352 1.00 0.00 O ATOM 375 CB LEU A 28 -1.853 1.002 -0.981 1.00 0.00 C ATOM 376 CG LEU A 28 -1.442 0.916 -2.451 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.008 0.428 -2.578 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.389 0.003 -3.217 1.00 0.00 C ATOM 0 H LEU A 28 -2.869 2.276 1.002 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.134 1.680 0.118 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.695 0.026 -0.522 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.923 1.206 -0.935 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.503 1.915 -2.884 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.266 0.373 -3.632 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.659 1.121 -2.065 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.081 -0.561 -2.128 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.081 -0.046 -4.262 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.361 -0.996 -2.783 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.403 0.397 -3.156 1.00 0.00 H new ATOM 390 N THR A 29 -2.071 4.036 -1.168 1.00 0.00 N ATOM 391 CA THR A 29 -2.051 5.283 -1.922 1.00 0.00 C ATOM 392 C THR A 29 -1.099 6.292 -1.289 1.00 0.00 C ATOM 393 O THR A 29 -0.384 7.008 -1.991 1.00 0.00 O ATOM 394 CB THR A 29 -3.456 5.908 -2.013 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.497 6.869 -3.073 1.00 0.00 O ATOM 396 CG2 THR A 29 -3.837 6.575 -0.700 1.00 0.00 C ATOM 0 H THR A 29 -2.995 3.758 -0.838 1.00 0.00 H new ATOM 0 HA THR A 29 -1.704 5.039 -2.926 1.00 0.00 H new ATOM 0 HB THR A 29 -4.172 5.112 -2.218 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.394 7.260 -3.125 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.833 7.009 -0.788 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.834 5.834 0.099 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.118 7.361 -0.469 1.00 0.00 H new ATOM 404 N GLN A 30 -1.095 6.344 0.039 1.00 0.00 N ATOM 405 CA GLN A 30 -0.230 7.266 0.764 1.00 0.00 C ATOM 406 C GLN A 30 1.232 6.850 0.644 1.00 0.00 C ATOM 407 O GLN A 30 2.138 7.646 0.897 1.00 0.00 O ATOM 408 CB GLN A 30 -0.635 7.326 2.238 1.00 0.00 C ATOM 409 CG GLN A 30 -1.835 8.222 2.503 1.00 0.00 C ATOM 410 CD GLN A 30 -1.863 8.756 3.922 1.00 0.00 C ATOM 411 OE1 GLN A 30 -1.611 8.023 4.878 1.00 0.00 O ATOM 412 NE2 GLN A 30 -2.169 10.040 4.065 1.00 0.00 N ATOM 0 H GLN A 30 -1.681 5.759 0.634 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.345 8.256 0.322 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.861 6.318 2.586 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.211 7.683 2.825 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.820 9.059 1.804 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.751 7.663 2.311 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.371 10.611 3.244 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.202 10.456 4.996 1.00 0.00 H new ATOM 421 N HIS A 31 1.457 5.599 0.255 1.00 0.00 N ATOM 422 CA HIS A 31 2.810 5.077 0.101 1.00 0.00 C ATOM 423 C HIS A 31 3.324 5.313 -1.316 1.00 0.00 C ATOM 424 O HIS A 31 4.489 5.656 -1.514 1.00 0.00 O ATOM 425 CB HIS A 31 2.844 3.584 0.427 1.00 0.00 C ATOM 426 CG HIS A 31 3.939 2.842 -0.276 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.272 2.985 0.046 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.892 1.945 -1.289 1.00 0.00 C ATOM 429 CE1 HIS A 31 5.998 2.210 -0.740 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.184 1.567 -1.558 1.00 0.00 N ATOM 0 H HIS A 31 0.719 4.928 0.041 1.00 0.00 H new ATOM 0 HA HIS A 31 3.459 5.607 0.798 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.964 3.458 1.503 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.885 3.140 0.159 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.004 1.593 -1.792 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.074 2.118 -0.718 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.469 0.898 -2.273 1.00 0.00 H new ATOM 438 N GLN A 32 2.448 5.124 -2.297 1.00 0.00 N ATOM 439 CA GLN A 32 2.815 5.315 -3.696 1.00 0.00 C ATOM 440 C GLN A 32 3.353 6.722 -3.930 1.00 0.00 C ATOM 441 O GLN A 32 3.939 7.007 -4.975 1.00 0.00 O ATOM 442 CB GLN A 32 1.609 5.059 -4.601 1.00 0.00 C ATOM 443 CG GLN A 32 1.137 3.615 -4.593 1.00 0.00 C ATOM 444 CD GLN A 32 -0.245 3.449 -5.193 1.00 0.00 C ATOM 445 OE1 GLN A 32 -1.025 4.399 -5.257 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.556 2.237 -5.638 1.00 0.00 N ATOM 0 H GLN A 32 1.480 4.839 -2.150 1.00 0.00 H new ATOM 0 HA GLN A 32 3.601 4.600 -3.940 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.787 5.703 -4.287 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.865 5.343 -5.622 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.846 3.002 -5.149 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.131 3.245 -3.568 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.121 1.478 -5.565 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.472 2.065 -6.053 1.00 0.00 H new ATOM 455 N ARG A 33 3.150 7.599 -2.952 1.00 0.00 N ATOM 456 CA ARG A 33 3.613 8.977 -3.053 1.00 0.00 C ATOM 457 C ARG A 33 5.112 9.028 -3.334 1.00 0.00 C ATOM 458 O ARG A 33 5.591 9.905 -4.053 1.00 0.00 O ATOM 459 CB ARG A 33 3.299 9.739 -1.764 1.00 0.00 C ATOM 460 CG ARG A 33 1.939 10.418 -1.775 1.00 0.00 C ATOM 461 CD ARG A 33 1.829 11.460 -0.673 1.00 0.00 C ATOM 462 NE ARG A 33 2.456 12.724 -1.050 1.00 0.00 N ATOM 463 CZ ARG A 33 1.959 13.547 -1.967 1.00 0.00 C ATOM 464 NH1 ARG A 33 0.833 13.240 -2.597 1.00 0.00 N ATOM 465 NH2 ARG A 33 2.588 14.679 -2.255 1.00 0.00 N ATOM 0 H ARG A 33 2.668 7.379 -2.081 1.00 0.00 H new ATOM 0 HA ARG A 33 3.089 9.450 -3.884 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.344 9.047 -0.923 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.070 10.491 -1.599 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.775 10.892 -2.743 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.156 9.670 -1.650 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.778 11.632 -0.440 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.298 11.079 0.234 1.00 0.00 H new ATOM 0 HE ARG A 33 3.323 12.990 -0.584 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.347 12.371 -2.378 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.453 13.873 -3.301 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.454 14.918 -1.772 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.206 15.310 -2.959 1.00 0.00 H new ATOM 479 N VAL A 34 5.849 8.081 -2.760 1.00 0.00 N ATOM 480 CA VAL A 34 7.293 8.017 -2.949 1.00 0.00 C ATOM 481 C VAL A 34 7.645 7.702 -4.398 1.00 0.00 C ATOM 482 O VAL A 34 8.785 7.885 -4.826 1.00 0.00 O ATOM 483 CB VAL A 34 7.932 6.955 -2.034 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.495 7.160 -0.592 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.577 5.556 -2.514 1.00 0.00 C ATOM 0 H VAL A 34 5.469 7.348 -2.161 1.00 0.00 H new ATOM 0 HA VAL A 34 7.690 8.998 -2.688 1.00 0.00 H new ATOM 0 HB VAL A 34 9.015 7.066 -2.079 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.956 6.401 0.039 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.805 8.149 -0.255 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.410 7.077 -0.525 1.00 0.00 H new ATOM 0 HG21 VAL A 34 8.037 4.818 -1.856 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.494 5.430 -2.500 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.945 5.416 -3.530 1.00 0.00 H new ATOM 495 N HIS A 35 6.657 7.228 -5.151 1.00 0.00 N ATOM 496 CA HIS A 35 6.862 6.888 -6.555 1.00 0.00 C ATOM 497 C HIS A 35 6.293 7.972 -7.465 1.00 0.00 C ATOM 498 O HIS A 35 6.283 7.829 -8.688 1.00 0.00 O ATOM 499 CB HIS A 35 6.211 5.542 -6.876 1.00 0.00 C ATOM 500 CG HIS A 35 6.573 4.456 -5.910 1.00 0.00 C ATOM 501 ND1 HIS A 35 7.871 4.193 -5.526 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.798 3.565 -5.249 1.00 0.00 C ATOM 503 CE1 HIS A 35 7.879 3.185 -4.671 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.634 2.786 -4.486 1.00 0.00 N ATOM 0 H HIS A 35 5.708 7.071 -4.813 1.00 0.00 H new ATOM 0 HA HIS A 35 7.935 6.815 -6.733 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.128 5.664 -6.883 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.504 5.236 -7.880 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.723 3.482 -5.310 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.755 2.760 -4.203 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.340 2.023 -3.876 1.00 0.00 H new