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 172:sc= -0.696 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= -1.38 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -155:sc= -0.102 (180deg=-0.545) USER MOD Set 1.4: A 22 TYR OH : rot 180:sc= -1.4 USER MOD Set 1.5: A 31 HIS : no HD1:sc= -2.09 K(o=-11,f=-13!) USER MOD Set 1.6: A 35 HIS : no HD1:sc= -5.35 K(o=-11,f=-10!) USER MOD Single : A 11 LYS NZ :NH3+ -116:sc= -0.183 (180deg=-2.18!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0147 USER MOD Single : A 23 ASN : amide:sc= -0.207 X(o=-0.21,f=-0.21) USER MOD Single : A 24 GLN : amide:sc= -0.0747 K(o=-0.075,f=-1.9) USER MOD Single : A 27 HIS : no HD1:sc=-0.00995 X(o=-0.0099,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.294 K(o=-0.29,f=-2.5!) USER MOD Single : A 32 GLN : amide:sc= -0.0347 K(o=-0.035,f=-1) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -2.864 -9.683 1.318 1.00 0.00 N ATOM 103 CA LYS A 11 -3.503 -8.377 1.216 1.00 0.00 C ATOM 104 C LYS A 11 -4.073 -8.159 -0.182 1.00 0.00 C ATOM 105 O LYS A 11 -3.479 -8.546 -1.189 1.00 0.00 O ATOM 106 CB LYS A 11 -2.501 -7.269 1.548 1.00 0.00 C ATOM 107 CG LYS A 11 -2.106 -7.226 3.014 1.00 0.00 C ATOM 108 CD LYS A 11 -0.845 -6.406 3.228 1.00 0.00 C ATOM 109 CE LYS A 11 -0.631 -6.086 4.699 1.00 0.00 C ATOM 110 NZ LYS A 11 0.518 -5.161 4.905 1.00 0.00 N ATOM 0 HA LYS A 11 -4.323 -8.344 1.933 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.605 -7.408 0.943 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.930 -6.307 1.267 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.921 -6.801 3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.947 -8.241 3.379 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.016 -6.954 2.845 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.912 -5.479 2.659 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.536 -5.637 5.108 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.456 -7.010 5.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.261 -5.646 5.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.899 -4.869 3.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.198 -4.321 5.429 1.00 0.00 H new ATOM 124 N PRO A 12 -5.252 -7.522 -0.248 1.00 0.00 N ATOM 125 CA PRO A 12 -5.927 -7.236 -1.518 1.00 0.00 C ATOM 126 C PRO A 12 -5.197 -6.176 -2.336 1.00 0.00 C ATOM 127 O PRO A 12 -5.281 -6.160 -3.565 1.00 0.00 O ATOM 128 CB PRO A 12 -7.301 -6.722 -1.081 1.00 0.00 C ATOM 129 CG PRO A 12 -7.084 -6.175 0.287 1.00 0.00 C ATOM 130 CD PRO A 12 -6.017 -7.032 0.911 1.00 0.00 C ATOM 0 HA PRO A 12 -5.970 -8.113 -2.164 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.671 -5.954 -1.760 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.040 -7.524 -1.074 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.772 -5.132 0.245 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.003 -6.209 0.871 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.389 -6.459 1.594 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.446 -7.853 1.486 1.00 0.00 H new ATOM 138 N PHE A 13 -4.482 -5.292 -1.648 1.00 0.00 N ATOM 139 CA PHE A 13 -3.738 -4.228 -2.312 1.00 0.00 C ATOM 140 C PHE A 13 -2.269 -4.609 -2.471 1.00 0.00 C ATOM 141 O PHE A 13 -1.723 -5.371 -1.672 1.00 0.00 O ATOM 142 CB PHE A 13 -3.855 -2.924 -1.520 1.00 0.00 C ATOM 143 CG PHE A 13 -5.223 -2.694 -0.944 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.330 -2.597 -1.771 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.402 -2.574 0.425 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.591 -2.386 -1.244 1.00 0.00 C ATOM 147 CE2 PHE A 13 -6.659 -2.363 0.958 1.00 0.00 C ATOM 148 CZ PHE A 13 -7.755 -2.267 0.122 1.00 0.00 C ATOM 0 H PHE A 13 -4.402 -5.291 -0.631 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.167 -4.083 -3.303 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.125 -2.933 -0.710 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.598 -2.088 -2.171 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.207 -2.687 -2.840 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.549 -2.646 1.083 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.446 -2.314 -1.900 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.785 -2.273 2.027 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.738 -2.099 0.536 1.00 0.00 H new ATOM 158 N LYS A 14 -1.634 -4.075 -3.509 1.00 0.00 N ATOM 159 CA LYS A 14 -0.229 -4.357 -3.775 1.00 0.00 C ATOM 160 C LYS A 14 0.406 -3.235 -4.590 1.00 0.00 C ATOM 161 O LYS A 14 -0.103 -2.857 -5.646 1.00 0.00 O ATOM 162 CB LYS A 14 -0.086 -5.687 -4.518 1.00 0.00 C ATOM 163 CG LYS A 14 1.314 -6.273 -4.452 1.00 0.00 C ATOM 164 CD LYS A 14 1.481 -7.429 -5.425 1.00 0.00 C ATOM 165 CE LYS A 14 2.549 -8.404 -4.954 1.00 0.00 C ATOM 166 NZ LYS A 14 2.014 -9.376 -3.961 1.00 0.00 N ATOM 0 H LYS A 14 -2.071 -3.444 -4.180 1.00 0.00 H new ATOM 0 HA LYS A 14 0.290 -4.425 -2.819 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.791 -6.405 -4.100 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.361 -5.541 -5.563 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.045 -5.497 -4.678 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.518 -6.617 -3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.532 -7.953 -5.535 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.748 -7.042 -6.409 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.951 -8.945 -5.811 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.376 -7.850 -4.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.773 -10.023 -3.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.654 -8.862 -3.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.241 -9.923 -4.392 1.00 0.00 H new ATOM 180 N CYS A 15 1.521 -2.708 -4.095 1.00 0.00 N ATOM 181 CA CYS A 15 2.227 -1.631 -4.778 1.00 0.00 C ATOM 182 C CYS A 15 3.077 -2.177 -5.922 1.00 0.00 C ATOM 183 O CYS A 15 4.127 -2.776 -5.698 1.00 0.00 O ATOM 184 CB CYS A 15 3.111 -0.866 -3.791 1.00 0.00 C ATOM 185 SG CYS A 15 3.919 0.604 -4.501 1.00 0.00 S ATOM 0 H CYS A 15 1.955 -3.010 -3.223 1.00 0.00 H new ATOM 0 HA CYS A 15 1.484 -0.950 -5.194 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.504 -0.558 -2.940 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.878 -1.540 -3.409 1.00 0.00 H new ATOM 0 HG CYS A 15 4.508 1.275 -3.556 1.00 0.00 H new ATOM 190 N GLY A 16 2.614 -1.963 -7.150 1.00 0.00 N ATOM 191 CA GLY A 16 3.344 -2.439 -8.311 1.00 0.00 C ATOM 192 C GLY A 16 4.630 -1.671 -8.543 1.00 0.00 C ATOM 193 O GLY A 16 5.539 -2.158 -9.214 1.00 0.00 O ATOM 0 H GLY A 16 1.747 -1.469 -7.362 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.574 -3.497 -8.183 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.710 -2.355 -9.194 1.00 0.00 H new ATOM 197 N GLU A 17 4.705 -0.465 -7.989 1.00 0.00 N ATOM 198 CA GLU A 17 5.888 0.373 -8.142 1.00 0.00 C ATOM 199 C GLU A 17 7.113 -0.298 -7.527 1.00 0.00 C ATOM 200 O GLU A 17 8.155 -0.424 -8.172 1.00 0.00 O ATOM 201 CB GLU A 17 5.661 1.739 -7.491 1.00 0.00 C ATOM 202 CG GLU A 17 4.674 2.616 -8.244 1.00 0.00 C ATOM 203 CD GLU A 17 5.072 2.832 -9.691 1.00 0.00 C ATOM 204 OE1 GLU A 17 6.167 3.383 -9.930 1.00 0.00 O ATOM 205 OE2 GLU A 17 4.289 2.448 -10.585 1.00 0.00 O ATOM 0 H GLU A 17 3.961 -0.047 -7.431 1.00 0.00 H new ATOM 0 HA GLU A 17 6.068 0.512 -9.208 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.300 1.591 -6.473 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.615 2.260 -7.418 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.685 2.158 -8.207 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.597 3.582 -7.744 1.00 0.00 H new ATOM 212 N CYS A 18 6.981 -0.726 -6.276 1.00 0.00 N ATOM 213 CA CYS A 18 8.075 -1.383 -5.573 1.00 0.00 C ATOM 214 C CYS A 18 7.731 -2.838 -5.268 1.00 0.00 C ATOM 215 O CYS A 18 8.555 -3.733 -5.449 1.00 0.00 O ATOM 216 CB CYS A 18 8.393 -0.640 -4.273 1.00 0.00 C ATOM 217 SG CYS A 18 7.041 -0.666 -3.053 1.00 0.00 S ATOM 0 H CYS A 18 6.126 -0.629 -5.728 1.00 0.00 H new ATOM 0 HA CYS A 18 8.952 -1.363 -6.220 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.283 -1.081 -3.823 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.635 0.396 -4.509 1.00 0.00 H new ATOM 0 HG CYS A 18 5.954 -0.209 -3.600 1.00 0.00 H new ATOM 222 N GLY A 19 6.505 -3.066 -4.805 1.00 0.00 N ATOM 223 CA GLY A 19 6.072 -4.413 -4.483 1.00 0.00 C ATOM 224 C GLY A 19 5.581 -4.539 -3.055 1.00 0.00 C ATOM 225 O GLY A 19 5.467 -5.644 -2.524 1.00 0.00 O ATOM 0 H GLY A 19 5.804 -2.342 -4.647 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.275 -4.708 -5.165 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.899 -5.105 -4.642 1.00 0.00 H new ATOM 229 N LYS A 20 5.290 -3.403 -2.429 1.00 0.00 N ATOM 230 CA LYS A 20 4.809 -3.389 -1.053 1.00 0.00 C ATOM 231 C LYS A 20 3.284 -3.351 -1.010 1.00 0.00 C ATOM 232 O LYS A 20 2.660 -2.464 -1.591 1.00 0.00 O ATOM 233 CB LYS A 20 5.380 -2.184 -0.303 1.00 0.00 C ATOM 234 CG LYS A 20 6.759 -2.430 0.284 1.00 0.00 C ATOM 235 CD LYS A 20 7.230 -1.250 1.117 1.00 0.00 C ATOM 236 CE LYS A 20 7.995 -0.242 0.273 1.00 0.00 C ATOM 237 NZ LYS A 20 9.276 -0.805 -0.238 1.00 0.00 N ATOM 0 H LYS A 20 5.379 -2.480 -2.854 1.00 0.00 H new ATOM 0 HA LYS A 20 5.147 -4.305 -0.568 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.430 -1.334 -0.983 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.696 -1.909 0.500 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.737 -3.327 0.902 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.470 -2.615 -0.521 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.371 -0.763 1.578 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.867 -1.606 1.927 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.376 0.073 -0.567 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.201 0.648 0.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.945 -0.031 -0.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.681 -1.447 0.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.098 -1.331 -1.118 1.00 0.00 H new ATOM 251 N SER A 21 2.692 -4.319 -0.317 1.00 0.00 N ATOM 252 CA SER A 21 1.241 -4.398 -0.201 1.00 0.00 C ATOM 253 C SER A 21 0.771 -3.828 1.134 1.00 0.00 C ATOM 254 O SER A 21 1.577 -3.566 2.028 1.00 0.00 O ATOM 255 CB SER A 21 0.774 -5.848 -0.342 1.00 0.00 C ATOM 256 OG SER A 21 1.629 -6.729 0.366 1.00 0.00 O ATOM 0 H SER A 21 3.195 -5.059 0.172 1.00 0.00 H new ATOM 0 HA SER A 21 0.805 -3.804 -1.004 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.245 -5.944 0.034 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.752 -6.126 -1.396 1.00 0.00 H new ATOM 0 HG SER A 21 1.309 -7.649 0.262 1.00 0.00 H new ATOM 262 N TYR A 22 -0.537 -3.639 1.262 1.00 0.00 N ATOM 263 CA TYR A 22 -1.115 -3.098 2.487 1.00 0.00 C ATOM 264 C TYR A 22 -2.507 -3.672 2.731 1.00 0.00 C ATOM 265 O TYR A 22 -3.147 -4.190 1.817 1.00 0.00 O ATOM 266 CB TYR A 22 -1.186 -1.572 2.411 1.00 0.00 C ATOM 267 CG TYR A 22 0.169 -0.904 2.364 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.914 -0.880 1.191 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.706 -0.296 3.492 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.153 -0.272 1.143 1.00 0.00 C ATOM 271 CE2 TYR A 22 1.944 0.316 3.454 1.00 0.00 C ATOM 272 CZ TYR A 22 2.664 0.325 2.277 1.00 0.00 C ATOM 273 OH TYR A 22 3.897 0.933 2.233 1.00 0.00 O ATOM 0 H TYR A 22 -1.218 -3.852 0.533 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.473 -3.384 3.320 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.753 -1.287 1.525 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.736 -1.199 3.275 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.517 -1.345 0.301 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.146 -0.302 4.415 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.719 -0.264 0.223 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.346 0.785 4.340 1.00 0.00 H new ATOM 0 HH TYR A 22 4.110 1.305 3.114 1.00 0.00 H new ATOM 283 N ASN A 23 -2.971 -3.574 3.973 1.00 0.00 N ATOM 284 CA ASN A 23 -4.287 -4.083 4.340 1.00 0.00 C ATOM 285 C ASN A 23 -5.362 -3.025 4.111 1.00 0.00 C ATOM 286 O ASN A 23 -6.551 -3.338 4.050 1.00 0.00 O ATOM 287 CB ASN A 23 -4.296 -4.526 5.805 1.00 0.00 C ATOM 288 CG ASN A 23 -5.699 -4.611 6.375 1.00 0.00 C ATOM 289 OD1 ASN A 23 -6.455 -5.528 6.056 1.00 0.00 O ATOM 290 ND2 ASN A 23 -6.052 -3.652 7.223 1.00 0.00 N ATOM 0 H ASN A 23 -2.455 -3.147 4.742 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.506 -4.942 3.706 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.813 -5.499 5.890 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.708 -3.825 6.397 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.983 -3.656 7.639 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.392 -2.911 7.459 1.00 0.00 H new ATOM 297 N GLN A 24 -4.935 -1.773 3.984 1.00 0.00 N ATOM 298 CA GLN A 24 -5.862 -0.669 3.761 1.00 0.00 C ATOM 299 C GLN A 24 -5.497 0.101 2.496 1.00 0.00 C ATOM 300 O GLN A 24 -4.336 0.129 2.088 1.00 0.00 O ATOM 301 CB GLN A 24 -5.862 0.275 4.965 1.00 0.00 C ATOM 302 CG GLN A 24 -6.792 -0.167 6.084 1.00 0.00 C ATOM 303 CD GLN A 24 -7.150 0.965 7.026 1.00 0.00 C ATOM 304 OE1 GLN A 24 -7.328 2.108 6.602 1.00 0.00 O ATOM 305 NE2 GLN A 24 -7.258 0.654 8.312 1.00 0.00 N ATOM 0 H GLN A 24 -3.954 -1.497 4.032 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.861 -1.086 3.635 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.847 0.352 5.356 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.153 1.272 4.635 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.705 -0.578 5.652 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.318 -0.969 6.650 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.102 -0.306 8.619 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.497 1.375 8.993 1.00 0.00 H new ATOM 314 N ARG A 25 -6.496 0.724 1.880 1.00 0.00 N ATOM 315 CA ARG A 25 -6.280 1.494 0.661 1.00 0.00 C ATOM 316 C ARG A 25 -5.553 2.800 0.963 1.00 0.00 C ATOM 317 O ARG A 25 -4.535 3.114 0.346 1.00 0.00 O ATOM 318 CB ARG A 25 -7.616 1.788 -0.025 1.00 0.00 C ATOM 319 CG ARG A 25 -8.417 0.540 -0.359 1.00 0.00 C ATOM 320 CD ARG A 25 -9.777 0.890 -0.941 1.00 0.00 C ATOM 321 NE ARG A 25 -9.720 1.085 -2.387 1.00 0.00 N ATOM 322 CZ ARG A 25 -9.387 2.235 -2.962 1.00 0.00 C ATOM 323 NH1 ARG A 25 -9.082 3.288 -2.216 1.00 0.00 N ATOM 324 NH2 ARG A 25 -9.357 2.334 -4.284 1.00 0.00 N ATOM 0 H ARG A 25 -7.463 0.711 2.205 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.658 0.900 -0.008 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.213 2.430 0.622 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.429 2.346 -0.943 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.862 -0.070 -1.071 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.549 -0.061 0.541 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.486 0.095 -0.710 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.151 1.798 -0.467 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.949 0.294 -2.989 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.103 3.216 -1.199 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.826 4.170 -2.659 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.590 1.526 -4.861 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.101 3.218 -4.724 1.00 0.00 H new ATOM 338 N VAL A 26 -6.083 3.559 1.917 1.00 0.00 N ATOM 339 CA VAL A 26 -5.485 4.832 2.303 1.00 0.00 C ATOM 340 C VAL A 26 -4.001 4.670 2.613 1.00 0.00 C ATOM 341 O VAL A 26 -3.235 5.632 2.554 1.00 0.00 O ATOM 342 CB VAL A 26 -6.192 5.435 3.531 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.347 4.390 4.625 1.00 0.00 C ATOM 344 CG2 VAL A 26 -5.428 6.647 4.044 1.00 0.00 C ATOM 0 H VAL A 26 -6.926 3.314 2.437 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.605 5.508 1.456 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.188 5.762 3.231 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -6.849 4.835 5.485 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.940 3.556 4.250 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.363 4.029 4.926 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.942 7.060 4.912 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.419 6.348 4.328 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.375 7.402 3.260 1.00 0.00 H new ATOM 354 N HIS A 27 -3.601 3.446 2.944 1.00 0.00 N ATOM 355 CA HIS A 27 -2.208 3.157 3.263 1.00 0.00 C ATOM 356 C HIS A 27 -1.401 2.907 1.992 1.00 0.00 C ATOM 357 O HIS A 27 -0.191 3.138 1.957 1.00 0.00 O ATOM 358 CB HIS A 27 -2.115 1.943 4.187 1.00 0.00 C ATOM 359 CG HIS A 27 -2.168 2.293 5.642 1.00 0.00 C ATOM 360 ND1 HIS A 27 -1.578 1.524 6.623 1.00 0.00 N ATOM 361 CD2 HIS A 27 -2.744 3.338 6.281 1.00 0.00 C ATOM 362 CE1 HIS A 27 -1.791 2.080 7.803 1.00 0.00 C ATOM 363 NE2 HIS A 27 -2.496 3.182 7.623 1.00 0.00 N ATOM 0 H HIS A 27 -4.222 2.639 2.998 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.790 4.025 3.774 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.931 1.258 3.957 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.185 1.412 3.983 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.296 4.144 5.821 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.447 1.698 8.753 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.806 3.815 8.361 1.00 0.00 H new ATOM 371 N LEU A 28 -2.076 2.432 0.952 1.00 0.00 N ATOM 372 CA LEU A 28 -1.422 2.149 -0.321 1.00 0.00 C ATOM 373 C LEU A 28 -1.221 3.429 -1.126 1.00 0.00 C ATOM 374 O LEU A 28 -0.098 3.772 -1.499 1.00 0.00 O ATOM 375 CB LEU A 28 -2.248 1.149 -1.131 1.00 0.00 C ATOM 376 CG LEU A 28 -1.706 0.795 -2.516 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.330 0.157 -2.404 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.668 -0.131 -3.245 1.00 0.00 C ATOM 0 H LEU A 28 -3.077 2.234 0.965 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.444 1.716 -0.110 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.338 0.230 -0.552 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.254 1.551 -1.249 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.611 1.715 -3.094 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.040 -0.088 -3.400 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.356 0.854 -1.924 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.398 -0.753 -1.808 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.266 -0.372 -4.229 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.796 -1.048 -2.670 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.633 0.363 -3.359 1.00 0.00 H new ATOM 390 N THR A 29 -2.316 4.135 -1.390 1.00 0.00 N ATOM 391 CA THR A 29 -2.260 5.378 -2.149 1.00 0.00 C ATOM 392 C THR A 29 -1.275 6.359 -1.526 1.00 0.00 C ATOM 393 O THR A 29 -0.447 6.946 -2.222 1.00 0.00 O ATOM 394 CB THR A 29 -3.646 6.045 -2.237 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.643 7.048 -3.259 1.00 0.00 O ATOM 396 CG2 THR A 29 -4.029 6.673 -0.905 1.00 0.00 C ATOM 0 H THR A 29 -3.253 3.867 -1.089 1.00 0.00 H new ATOM 0 HA THR A 29 -1.924 5.120 -3.153 1.00 0.00 H new ATOM 0 HB THR A 29 -4.379 5.277 -2.484 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.528 7.466 -3.310 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.011 7.138 -0.991 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.058 5.903 -0.135 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.292 7.429 -0.634 1.00 0.00 H new ATOM 404 N GLN A 30 -1.369 6.531 -0.211 1.00 0.00 N ATOM 405 CA GLN A 30 -0.484 7.442 0.505 1.00 0.00 C ATOM 406 C GLN A 30 0.962 6.961 0.439 1.00 0.00 C ATOM 407 O GLN A 30 1.895 7.765 0.437 1.00 0.00 O ATOM 408 CB GLN A 30 -0.925 7.573 1.964 1.00 0.00 C ATOM 409 CG GLN A 30 -2.181 8.410 2.147 1.00 0.00 C ATOM 410 CD GLN A 30 -1.912 9.898 2.041 1.00 0.00 C ATOM 411 OE1 GLN A 30 -1.481 10.389 0.997 1.00 0.00 O ATOM 412 NE2 GLN A 30 -2.165 10.624 3.123 1.00 0.00 N ATOM 0 H GLN A 30 -2.049 6.052 0.380 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.544 8.419 0.026 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.099 6.578 2.373 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.115 8.018 2.541 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.917 8.123 1.395 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.619 8.192 3.121 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.521 10.175 3.967 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.003 11.631 3.111 1.00 0.00 H new ATOM 421 N HIS A 31 1.140 5.645 0.386 1.00 0.00 N ATOM 422 CA HIS A 31 2.473 5.057 0.320 1.00 0.00 C ATOM 423 C HIS A 31 3.099 5.282 -1.053 1.00 0.00 C ATOM 424 O HIS A 31 4.303 5.513 -1.166 1.00 0.00 O ATOM 425 CB HIS A 31 2.409 3.560 0.624 1.00 0.00 C ATOM 426 CG HIS A 31 3.563 2.785 0.067 1.00 0.00 C ATOM 427 ND1 HIS A 31 4.826 2.814 0.619 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.639 1.954 -1.000 1.00 0.00 C ATOM 429 CE1 HIS A 31 5.629 2.036 -0.085 1.00 0.00 C ATOM 430 NE2 HIS A 31 4.933 1.502 -1.072 1.00 0.00 N ATOM 0 H HIS A 31 0.379 4.966 0.387 1.00 0.00 H new ATOM 0 HA HIS A 31 3.096 5.546 1.069 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.375 3.418 1.704 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.481 3.155 0.220 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.832 1.695 -1.669 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.677 1.866 0.113 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.298 0.858 -1.774 1.00 0.00 H new ATOM 438 N GLN A 32 2.274 5.212 -2.093 1.00 0.00 N ATOM 439 CA GLN A 32 2.748 5.406 -3.458 1.00 0.00 C ATOM 440 C GLN A 32 3.393 6.779 -3.620 1.00 0.00 C ATOM 441 O GLN A 32 4.170 7.005 -4.548 1.00 0.00 O ATOM 442 CB GLN A 32 1.592 5.254 -4.449 1.00 0.00 C ATOM 443 CG GLN A 32 1.106 3.821 -4.599 1.00 0.00 C ATOM 444 CD GLN A 32 0.033 3.678 -5.661 1.00 0.00 C ATOM 445 OE1 GLN A 32 -0.130 4.549 -6.517 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.705 2.575 -5.612 1.00 0.00 N ATOM 0 H GLN A 32 1.275 5.022 -2.016 1.00 0.00 H new ATOM 0 HA GLN A 32 3.499 4.644 -3.666 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.760 5.879 -4.124 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.908 5.626 -5.424 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.950 3.179 -4.852 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.715 3.472 -3.643 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.535 1.880 -4.885 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.442 2.423 -6.301 1.00 0.00 H new ATOM 455 N ARG A 33 3.067 7.691 -2.711 1.00 0.00 N ATOM 456 CA ARG A 33 3.614 9.042 -2.753 1.00 0.00 C ATOM 457 C ARG A 33 5.139 9.010 -2.801 1.00 0.00 C ATOM 458 O ARG A 33 5.781 10.006 -3.134 1.00 0.00 O ATOM 459 CB ARG A 33 3.148 9.843 -1.536 1.00 0.00 C ATOM 460 CG ARG A 33 1.697 10.290 -1.621 1.00 0.00 C ATOM 461 CD ARG A 33 1.380 11.352 -0.580 1.00 0.00 C ATOM 462 NE ARG A 33 1.694 10.903 0.774 1.00 0.00 N ATOM 463 CZ ARG A 33 1.854 11.727 1.803 1.00 0.00 C ATOM 464 NH1 ARG A 33 1.731 13.036 1.634 1.00 0.00 N ATOM 465 NH2 ARG A 33 2.138 11.242 3.005 1.00 0.00 N ATOM 0 H ARG A 33 2.427 7.519 -1.936 1.00 0.00 H new ATOM 0 HA ARG A 33 3.249 9.526 -3.659 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.281 9.237 -0.640 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.784 10.721 -1.424 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.494 10.683 -2.617 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.041 9.431 -1.478 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.945 12.257 -0.802 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.324 11.614 -0.639 1.00 0.00 H new ATOM 0 HE ARG A 33 1.796 9.901 0.938 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.513 13.413 0.712 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.854 13.666 2.426 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.234 10.235 3.139 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.261 11.876 3.795 1.00 0.00 H new ATOM 479 N VAL A 34 5.712 7.859 -2.464 1.00 0.00 N ATOM 480 CA VAL A 34 7.161 7.696 -2.469 1.00 0.00 C ATOM 481 C VAL A 34 7.684 7.464 -3.882 1.00 0.00 C ATOM 482 O VAL A 34 8.828 7.794 -4.195 1.00 0.00 O ATOM 483 CB VAL A 34 7.597 6.522 -1.572 1.00 0.00 C ATOM 484 CG1 VAL A 34 6.872 6.573 -0.236 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.348 5.196 -2.274 1.00 0.00 C ATOM 0 H VAL A 34 5.195 7.026 -2.184 1.00 0.00 H new ATOM 0 HA VAL A 34 7.584 8.620 -2.076 1.00 0.00 H new ATOM 0 HB VAL A 34 8.666 6.610 -1.380 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.193 5.736 0.384 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.106 7.510 0.270 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.797 6.510 -0.403 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.662 4.377 -1.627 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.286 5.096 -2.497 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.918 5.163 -3.202 1.00 0.00 H new ATOM 495 N HIS A 35 6.838 6.893 -4.733 1.00 0.00 N ATOM 496 CA HIS A 35 7.214 6.616 -6.115 1.00 0.00 C ATOM 497 C HIS A 35 6.625 7.662 -7.058 1.00 0.00 C ATOM 498 O HIS A 35 7.142 7.888 -8.153 1.00 0.00 O ATOM 499 CB HIS A 35 6.742 5.221 -6.525 1.00 0.00 C ATOM 500 CG HIS A 35 6.957 4.182 -5.467 1.00 0.00 C ATOM 501 ND1 HIS A 35 8.208 3.773 -5.057 1.00 0.00 N ATOM 502 CD2 HIS A 35 6.070 3.469 -4.734 1.00 0.00 C ATOM 503 CE1 HIS A 35 8.082 2.852 -4.118 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.794 2.649 -3.904 1.00 0.00 N ATOM 0 H HIS A 35 5.888 6.613 -4.490 1.00 0.00 H new ATOM 0 HA HIS A 35 8.301 6.659 -6.185 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.681 5.263 -6.771 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.268 4.920 -7.431 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.993 3.533 -4.791 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.894 2.351 -3.612 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.401 1.990 -3.232 1.00 0.00 H new