USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 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 130:sc= 0.154 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -0.779 USER MOD Set 1.3: A 22 TYR OH : rot -18:sc= -0.0103 USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.621 K(o=-2.5,f=-6.9) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.26 K(o=-2.5,f=-5.1) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -170:sc= -0.382 USER MOD Single : A 23 ASN : amide:sc= -2.32 K(o=-2.3,f=-9.4!) USER MOD Single : A 24 GLN : amide:sc= -0.166 X(o=-0.17,f=-0.17) USER MOD Single : A 27 HIS : no HD1:sc= -0.685 K(o=-0.69,f=-1.5) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 32 GLN : amide:sc=-0.000884 K(o=-0.00088,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -2.642 -9.667 1.136 1.00 0.00 N ATOM 103 CA LYS A 11 -3.296 -8.364 1.177 1.00 0.00 C ATOM 104 C LYS A 11 -4.112 -8.124 -0.089 1.00 0.00 C ATOM 105 O LYS A 11 -3.731 -8.528 -1.188 1.00 0.00 O ATOM 106 CB LYS A 11 -2.255 -7.254 1.344 1.00 0.00 C ATOM 107 CG LYS A 11 -1.824 -7.036 2.783 1.00 0.00 C ATOM 108 CD LYS A 11 -0.684 -7.963 3.170 1.00 0.00 C ATOM 109 CE LYS A 11 -0.216 -7.707 4.595 1.00 0.00 C ATOM 110 NZ LYS A 11 0.639 -8.815 5.105 1.00 0.00 N ATOM 0 HA LYS A 11 -3.973 -8.351 2.031 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.378 -7.497 0.744 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.663 -6.323 0.951 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.513 -6.000 2.918 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.672 -7.204 3.447 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.007 -8.999 3.073 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.150 -7.823 2.482 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.342 -6.771 4.632 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.082 -7.587 5.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.938 -8.603 6.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.099 -9.704 5.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.479 -8.913 4.499 1.00 0.00 H new ATOM 124 N PRO A 12 -5.262 -7.451 0.067 1.00 0.00 N ATOM 125 CA PRO A 12 -6.155 -7.141 -1.054 1.00 0.00 C ATOM 126 C PRO A 12 -5.560 -6.102 -1.999 1.00 0.00 C ATOM 127 O PRO A 12 -5.972 -5.991 -3.153 1.00 0.00 O ATOM 128 CB PRO A 12 -7.405 -6.585 -0.367 1.00 0.00 C ATOM 129 CG PRO A 12 -6.917 -6.049 0.934 1.00 0.00 C ATOM 130 CD PRO A 12 -5.778 -6.940 1.348 1.00 0.00 C ATOM 0 HA PRO A 12 -6.347 -8.015 -1.677 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.872 -5.804 -0.967 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.154 -7.363 -0.219 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.586 -5.015 0.831 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.710 -6.057 1.682 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.015 -6.388 1.897 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.115 -7.748 1.997 1.00 0.00 H new ATOM 138 N PHE A 13 -4.589 -5.343 -1.501 1.00 0.00 N ATOM 139 CA PHE A 13 -3.938 -4.313 -2.301 1.00 0.00 C ATOM 140 C PHE A 13 -2.433 -4.552 -2.375 1.00 0.00 C ATOM 141 O PHE A 13 -1.841 -5.144 -1.472 1.00 0.00 O ATOM 142 CB PHE A 13 -4.218 -2.928 -1.713 1.00 0.00 C ATOM 143 CG PHE A 13 -5.616 -2.771 -1.188 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.704 -3.178 -1.943 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.843 -2.216 0.061 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.992 -3.035 -1.463 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.128 -2.071 0.547 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.204 -2.480 -0.216 1.00 0.00 C ATOM 0 H PHE A 13 -4.236 -5.422 -0.547 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.345 -4.361 -3.311 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.512 -2.735 -0.906 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.040 -2.174 -2.479 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.544 -3.612 -2.919 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.006 -1.893 0.662 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.831 -3.357 -2.062 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.291 -1.638 1.523 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.209 -2.366 0.162 1.00 0.00 H new ATOM 158 N LYS A 14 -1.819 -4.088 -3.458 1.00 0.00 N ATOM 159 CA LYS A 14 -0.383 -4.249 -3.652 1.00 0.00 C ATOM 160 C LYS A 14 0.164 -3.175 -4.587 1.00 0.00 C ATOM 161 O LYS A 14 -0.487 -2.795 -5.561 1.00 0.00 O ATOM 162 CB LYS A 14 -0.076 -5.637 -4.218 1.00 0.00 C ATOM 163 CG LYS A 14 1.405 -5.971 -4.243 1.00 0.00 C ATOM 164 CD LYS A 14 1.649 -7.389 -4.732 1.00 0.00 C ATOM 165 CE LYS A 14 3.100 -7.596 -5.138 1.00 0.00 C ATOM 166 NZ LYS A 14 3.385 -9.019 -5.471 1.00 0.00 N ATOM 0 H LYS A 14 -2.294 -3.597 -4.215 1.00 0.00 H new ATOM 0 HA LYS A 14 0.103 -4.143 -2.682 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.599 -6.386 -3.623 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.471 -5.702 -5.232 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.927 -5.267 -4.891 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.822 -5.853 -3.243 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.385 -8.097 -3.946 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.999 -7.599 -5.581 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.329 -6.969 -5.999 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.753 -7.275 -4.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.384 -9.119 -5.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.191 -9.615 -4.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.780 -9.318 -6.262 1.00 0.00 H new ATOM 180 N CYS A 15 1.365 -2.691 -4.287 1.00 0.00 N ATOM 181 CA CYS A 15 2.000 -1.662 -5.101 1.00 0.00 C ATOM 182 C CYS A 15 2.700 -2.278 -6.309 1.00 0.00 C ATOM 183 O CYS A 15 3.562 -3.144 -6.165 1.00 0.00 O ATOM 184 CB CYS A 15 3.006 -0.869 -4.264 1.00 0.00 C ATOM 185 SG CYS A 15 3.829 0.479 -5.172 1.00 0.00 S ATOM 0 H CYS A 15 1.918 -2.995 -3.486 1.00 0.00 H new ATOM 0 HA CYS A 15 1.223 -0.987 -5.459 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.492 -0.449 -3.399 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.765 -1.553 -3.883 1.00 0.00 H new ATOM 0 HG CYS A 15 3.750 1.578 -4.482 1.00 0.00 H new ATOM 190 N GLY A 16 2.321 -1.825 -7.500 1.00 0.00 N ATOM 191 CA GLY A 16 2.922 -2.343 -8.716 1.00 0.00 C ATOM 192 C GLY A 16 4.111 -1.520 -9.171 1.00 0.00 C ATOM 193 O GLY A 16 4.367 -1.398 -10.368 1.00 0.00 O ATOM 0 H GLY A 16 1.609 -1.109 -7.645 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.239 -3.373 -8.551 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.173 -2.363 -9.508 1.00 0.00 H new ATOM 197 N GLU A 17 4.838 -0.954 -8.212 1.00 0.00 N ATOM 198 CA GLU A 17 6.005 -0.137 -8.522 1.00 0.00 C ATOM 199 C GLU A 17 7.237 -0.642 -7.777 1.00 0.00 C ATOM 200 O GLU A 17 8.323 -0.748 -8.348 1.00 0.00 O ATOM 201 CB GLU A 17 5.742 1.326 -8.161 1.00 0.00 C ATOM 202 CG GLU A 17 4.485 1.894 -8.799 1.00 0.00 C ATOM 203 CD GLU A 17 4.736 2.452 -10.186 1.00 0.00 C ATOM 204 OE1 GLU A 17 5.800 3.071 -10.394 1.00 0.00 O ATOM 205 OE2 GLU A 17 3.867 2.268 -11.065 1.00 0.00 O ATOM 0 H GLU A 17 4.639 -1.046 -7.216 1.00 0.00 H new ATOM 0 HA GLU A 17 6.194 -0.211 -9.593 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.662 1.415 -7.078 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.598 1.927 -8.468 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.727 1.113 -8.857 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.083 2.682 -8.162 1.00 0.00 H new ATOM 212 N CYS A 18 7.061 -0.953 -6.497 1.00 0.00 N ATOM 213 CA CYS A 18 8.156 -1.446 -5.671 1.00 0.00 C ATOM 214 C CYS A 18 7.887 -2.875 -5.207 1.00 0.00 C ATOM 215 O CYS A 18 8.768 -3.732 -5.258 1.00 0.00 O ATOM 216 CB CYS A 18 8.360 -0.534 -4.460 1.00 0.00 C ATOM 217 SG CYS A 18 7.011 -0.609 -3.238 1.00 0.00 S ATOM 0 H CYS A 18 6.169 -0.872 -6.009 1.00 0.00 H new ATOM 0 HA CYS A 18 9.063 -1.444 -6.275 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.296 -0.803 -3.970 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.466 0.494 -4.806 1.00 0.00 H new ATOM 0 HG CYS A 18 5.876 -0.380 -3.830 1.00 0.00 H new ATOM 222 N GLY A 19 6.661 -3.123 -4.755 1.00 0.00 N ATOM 223 CA GLY A 19 6.297 -4.448 -4.289 1.00 0.00 C ATOM 224 C GLY A 19 5.828 -4.447 -2.848 1.00 0.00 C ATOM 225 O GLY A 19 6.013 -5.427 -2.125 1.00 0.00 O ATOM 0 H GLY A 19 5.914 -2.430 -4.703 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.508 -4.849 -4.925 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.155 -5.113 -4.388 1.00 0.00 H new ATOM 229 N LYS A 20 5.219 -3.344 -2.426 1.00 0.00 N ATOM 230 CA LYS A 20 4.722 -3.217 -1.062 1.00 0.00 C ATOM 231 C LYS A 20 3.217 -3.458 -1.007 1.00 0.00 C ATOM 232 O LYS A 20 2.452 -2.839 -1.747 1.00 0.00 O ATOM 233 CB LYS A 20 5.047 -1.830 -0.505 1.00 0.00 C ATOM 234 CG LYS A 20 6.391 -1.757 0.200 1.00 0.00 C ATOM 235 CD LYS A 20 6.384 -0.716 1.307 1.00 0.00 C ATOM 236 CE LYS A 20 7.457 -1.002 2.347 1.00 0.00 C ATOM 237 NZ LYS A 20 7.605 0.121 3.314 1.00 0.00 N ATOM 0 H LYS A 20 5.058 -2.524 -3.011 1.00 0.00 H new ATOM 0 HA LYS A 20 5.216 -3.972 -0.451 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.035 -1.108 -1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.263 -1.535 0.193 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.637 -2.733 0.619 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.170 -1.515 -0.523 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.545 0.273 0.879 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.405 -0.700 1.787 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.206 -1.915 2.887 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.409 -1.179 1.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.345 -0.112 4.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.870 0.987 2.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.703 0.273 3.810 1.00 0.00 H new ATOM 251 N SER A 21 2.798 -4.360 -0.125 1.00 0.00 N ATOM 252 CA SER A 21 1.384 -4.685 0.025 1.00 0.00 C ATOM 253 C SER A 21 0.838 -4.141 1.342 1.00 0.00 C ATOM 254 O SER A 21 1.492 -4.230 2.381 1.00 0.00 O ATOM 255 CB SER A 21 1.177 -6.199 -0.041 1.00 0.00 C ATOM 256 OG SER A 21 1.771 -6.844 1.072 1.00 0.00 O ATOM 0 H SER A 21 3.418 -4.879 0.497 1.00 0.00 H new ATOM 0 HA SER A 21 0.840 -4.216 -0.795 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.111 -6.422 -0.068 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.608 -6.588 -0.963 1.00 0.00 H new ATOM 0 HG SER A 21 1.765 -7.814 0.930 1.00 0.00 H new ATOM 262 N TYR A 22 -0.363 -3.578 1.289 1.00 0.00 N ATOM 263 CA TYR A 22 -0.997 -3.018 2.477 1.00 0.00 C ATOM 264 C TYR A 22 -2.361 -3.657 2.719 1.00 0.00 C ATOM 265 O TYR A 22 -2.911 -4.324 1.844 1.00 0.00 O ATOM 266 CB TYR A 22 -1.150 -1.503 2.332 1.00 0.00 C ATOM 267 CG TYR A 22 0.168 -0.762 2.296 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.870 -0.610 1.107 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.710 -0.213 3.452 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.074 0.066 1.070 1.00 0.00 C ATOM 271 CE2 TYR A 22 1.913 0.465 3.424 1.00 0.00 C ATOM 272 CZ TYR A 22 2.592 0.601 2.231 1.00 0.00 C ATOM 273 OH TYR A 22 3.791 1.276 2.198 1.00 0.00 O ATOM 0 H TYR A 22 -0.918 -3.497 0.437 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.358 -3.232 3.334 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.703 -1.288 1.418 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.747 -1.125 3.162 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.468 -1.028 0.196 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.182 -0.318 4.388 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.607 0.175 0.137 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.320 0.886 4.331 1.00 0.00 H new ATOM 0 HH TYR A 22 4.274 1.046 1.377 1.00 0.00 H new ATOM 283 N ASN A 23 -2.902 -3.446 3.915 1.00 0.00 N ATOM 284 CA ASN A 23 -4.202 -4.001 4.275 1.00 0.00 C ATOM 285 C ASN A 23 -5.324 -3.031 3.919 1.00 0.00 C ATOM 286 O ASN A 23 -6.431 -3.446 3.575 1.00 0.00 O ATOM 287 CB ASN A 23 -4.246 -4.323 5.769 1.00 0.00 C ATOM 288 CG ASN A 23 -3.512 -5.607 6.106 1.00 0.00 C ATOM 289 OD1 ASN A 23 -2.611 -6.029 5.381 1.00 0.00 O ATOM 290 ND2 ASN A 23 -3.896 -6.236 7.211 1.00 0.00 N ATOM 0 H ASN A 23 -2.460 -2.895 4.651 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.347 -4.921 3.708 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.805 -3.498 6.329 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.284 -4.407 6.089 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.439 -7.105 7.488 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.648 -5.850 7.782 1.00 0.00 H new ATOM 297 N GLN A 24 -5.031 -1.737 4.003 1.00 0.00 N ATOM 298 CA GLN A 24 -6.015 -0.709 3.691 1.00 0.00 C ATOM 299 C GLN A 24 -5.647 0.024 2.405 1.00 0.00 C ATOM 300 O GLN A 24 -4.492 0.011 1.980 1.00 0.00 O ATOM 301 CB GLN A 24 -6.128 0.288 4.845 1.00 0.00 C ATOM 302 CG GLN A 24 -6.679 -0.322 6.124 1.00 0.00 C ATOM 303 CD GLN A 24 -8.059 -0.921 5.936 1.00 0.00 C ATOM 304 OE1 GLN A 24 -9.018 -0.215 5.625 1.00 0.00 O ATOM 305 NE2 GLN A 24 -8.166 -2.231 6.126 1.00 0.00 N ATOM 0 H GLN A 24 -4.119 -1.376 4.285 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.979 -1.197 3.547 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.143 0.709 5.048 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.771 1.113 4.540 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.996 -1.095 6.477 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.722 0.444 6.899 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.344 -2.778 6.383 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.070 -2.690 6.015 1.00 0.00 H new ATOM 314 N ARG A 25 -6.637 0.663 1.789 1.00 0.00 N ATOM 315 CA ARG A 25 -6.417 1.400 0.551 1.00 0.00 C ATOM 316 C ARG A 25 -5.666 2.700 0.818 1.00 0.00 C ATOM 317 O ARG A 25 -4.675 3.005 0.155 1.00 0.00 O ATOM 318 CB ARG A 25 -7.752 1.701 -0.133 1.00 0.00 C ATOM 319 CG ARG A 25 -8.663 0.489 -0.251 1.00 0.00 C ATOM 320 CD ARG A 25 -10.086 0.894 -0.602 1.00 0.00 C ATOM 321 NE ARG A 25 -10.955 -0.265 -0.785 1.00 0.00 N ATOM 322 CZ ARG A 25 -11.375 -1.034 0.214 1.00 0.00 C ATOM 323 NH1 ARG A 25 -11.007 -0.767 1.459 1.00 0.00 N ATOM 324 NH2 ARG A 25 -12.165 -2.071 -0.032 1.00 0.00 N ATOM 0 H ARG A 25 -7.599 0.685 2.128 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.811 0.779 -0.108 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.269 2.481 0.426 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.559 2.098 -1.130 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.276 -0.185 -1.015 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.662 -0.061 0.690 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.488 1.527 0.189 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.079 1.490 -1.515 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.256 -0.497 -1.731 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.400 0.030 1.652 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.331 -1.359 2.224 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.451 -2.279 -0.989 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.487 -2.661 0.736 1.00 0.00 H new ATOM 338 N VAL A 26 -6.145 3.465 1.795 1.00 0.00 N ATOM 339 CA VAL A 26 -5.519 4.732 2.151 1.00 0.00 C ATOM 340 C VAL A 26 -4.042 4.543 2.480 1.00 0.00 C ATOM 341 O VAL A 26 -3.241 5.468 2.345 1.00 0.00 O ATOM 342 CB VAL A 26 -6.222 5.387 3.354 1.00 0.00 C ATOM 343 CG1 VAL A 26 -5.834 4.685 4.647 1.00 0.00 C ATOM 344 CG2 VAL A 26 -5.890 6.870 3.423 1.00 0.00 C ATOM 0 H VAL A 26 -6.965 3.228 2.354 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.614 5.386 1.284 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.299 5.285 3.222 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -6.341 5.162 5.486 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.128 3.637 4.594 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.755 4.753 4.788 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.395 7.317 4.279 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.813 6.997 3.531 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.224 7.360 2.508 1.00 0.00 H new ATOM 354 N HIS A 27 -3.689 3.336 2.913 1.00 0.00 N ATOM 355 CA HIS A 27 -2.307 3.024 3.261 1.00 0.00 C ATOM 356 C HIS A 27 -1.456 2.850 2.006 1.00 0.00 C ATOM 357 O HIS A 27 -0.267 3.170 2.001 1.00 0.00 O ATOM 358 CB HIS A 27 -2.248 1.755 4.112 1.00 0.00 C ATOM 359 CG HIS A 27 -2.634 1.974 5.542 1.00 0.00 C ATOM 360 ND1 HIS A 27 -3.070 0.959 6.367 1.00 0.00 N ATOM 361 CD2 HIS A 27 -2.647 3.099 6.293 1.00 0.00 C ATOM 362 CE1 HIS A 27 -3.336 1.451 7.564 1.00 0.00 C ATOM 363 NE2 HIS A 27 -3.086 2.748 7.546 1.00 0.00 N ATOM 0 H HIS A 27 -4.340 2.560 3.031 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.906 3.858 3.837 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.908 1.005 3.677 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.237 1.350 4.075 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.365 4.089 5.968 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.696 0.889 8.413 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.200 3.385 8.334 1.00 0.00 H new ATOM 371 N LEU A 28 -2.073 2.342 0.945 1.00 0.00 N ATOM 372 CA LEU A 28 -1.373 2.125 -0.316 1.00 0.00 C ATOM 373 C LEU A 28 -1.186 3.438 -1.068 1.00 0.00 C ATOM 374 O LEU A 28 -0.066 3.816 -1.412 1.00 0.00 O ATOM 375 CB LEU A 28 -2.144 1.130 -1.185 1.00 0.00 C ATOM 376 CG LEU A 28 -1.565 0.865 -2.576 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.096 0.485 -2.479 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.355 -0.226 -3.283 1.00 0.00 C ATOM 0 H LEU A 28 -3.057 2.073 0.933 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.389 1.714 -0.091 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.203 0.182 -0.651 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.165 1.494 -1.301 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.644 1.781 -3.162 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.299 0.300 -3.478 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.460 1.299 -2.014 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.007 -0.417 -1.876 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.929 -0.401 -4.271 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.308 -1.145 -2.699 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.394 0.086 -3.386 1.00 0.00 H new ATOM 390 N THR A 29 -2.292 4.133 -1.319 1.00 0.00 N ATOM 391 CA THR A 29 -2.251 5.404 -2.030 1.00 0.00 C ATOM 392 C THR A 29 -1.275 6.372 -1.370 1.00 0.00 C ATOM 393 O THR A 29 -0.540 7.087 -2.051 1.00 0.00 O ATOM 394 CB THR A 29 -3.644 6.060 -2.090 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.727 6.930 -3.224 1.00 0.00 O ATOM 396 CG2 THR A 29 -3.927 6.846 -0.819 1.00 0.00 C ATOM 0 H THR A 29 -3.227 3.836 -1.040 1.00 0.00 H new ATOM 0 HA THR A 29 -1.915 5.188 -3.044 1.00 0.00 H new ATOM 0 HB THR A 29 -4.390 5.270 -2.183 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.616 7.342 -3.256 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.916 7.300 -0.885 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.892 6.175 0.039 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.176 7.627 -0.700 1.00 0.00 H new ATOM 404 N GLN A 30 -1.272 6.387 -0.041 1.00 0.00 N ATOM 405 CA GLN A 30 -0.385 7.268 0.710 1.00 0.00 C ATOM 406 C GLN A 30 1.066 6.813 0.587 1.00 0.00 C ATOM 407 O GLN A 30 1.993 7.583 0.840 1.00 0.00 O ATOM 408 CB GLN A 30 -0.796 7.305 2.183 1.00 0.00 C ATOM 409 CG GLN A 30 -2.129 7.996 2.424 1.00 0.00 C ATOM 410 CD GLN A 30 -2.004 9.507 2.463 1.00 0.00 C ATOM 411 OE1 GLN A 30 -1.317 10.063 3.321 1.00 0.00 O ATOM 412 NE2 GLN A 30 -2.670 10.180 1.532 1.00 0.00 N ATOM 0 H GLN A 30 -1.873 5.800 0.537 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.470 8.271 0.291 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.851 6.285 2.562 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.022 7.816 2.755 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.828 7.713 1.637 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.551 7.646 3.366 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.227 9.678 0.840 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.624 11.199 1.508 1.00 0.00 H new ATOM 421 N HIS A 31 1.256 5.557 0.196 1.00 0.00 N ATOM 422 CA HIS A 31 2.595 4.999 0.039 1.00 0.00 C ATOM 423 C HIS A 31 3.140 5.281 -1.358 1.00 0.00 C ATOM 424 O HIS A 31 4.341 5.479 -1.536 1.00 0.00 O ATOM 425 CB HIS A 31 2.576 3.492 0.297 1.00 0.00 C ATOM 426 CG HIS A 31 3.659 2.748 -0.421 1.00 0.00 C ATOM 427 ND1 HIS A 31 4.959 2.685 0.034 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.629 2.030 -1.569 1.00 0.00 C ATOM 429 CE1 HIS A 31 5.682 1.963 -0.802 1.00 0.00 C ATOM 430 NE2 HIS A 31 4.899 1.553 -1.784 1.00 0.00 N ATOM 0 H HIS A 31 0.500 4.906 -0.018 1.00 0.00 H new ATOM 0 HA HIS A 31 3.249 5.477 0.769 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.673 3.314 1.368 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.609 3.092 -0.007 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.767 1.864 -2.198 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.735 1.745 -0.700 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.190 0.976 -2.573 1.00 0.00 H new ATOM 438 N GLN A 32 2.249 5.296 -2.344 1.00 0.00 N ATOM 439 CA GLN A 32 2.642 5.552 -3.724 1.00 0.00 C ATOM 440 C GLN A 32 3.324 6.911 -3.853 1.00 0.00 C ATOM 441 O GLN A 32 4.058 7.160 -4.809 1.00 0.00 O ATOM 442 CB GLN A 32 1.422 5.492 -4.644 1.00 0.00 C ATOM 443 CG GLN A 32 0.832 4.097 -4.781 1.00 0.00 C ATOM 444 CD GLN A 32 -0.211 4.010 -5.878 1.00 0.00 C ATOM 445 OE1 GLN A 32 -0.429 4.967 -6.621 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.863 2.858 -5.985 1.00 0.00 N ATOM 0 H GLN A 32 1.251 5.134 -2.213 1.00 0.00 H new ATOM 0 HA GLN A 32 3.351 4.780 -4.022 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.655 6.166 -4.262 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.704 5.857 -5.632 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.632 3.387 -4.989 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.382 3.802 -3.833 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.650 2.091 -5.348 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.576 2.741 -6.704 1.00 0.00 H new ATOM 455 N ARG A 33 3.075 7.786 -2.884 1.00 0.00 N ATOM 456 CA ARG A 33 3.664 9.120 -2.890 1.00 0.00 C ATOM 457 C ARG A 33 5.186 9.043 -2.827 1.00 0.00 C ATOM 458 O ARG A 33 5.881 10.003 -3.160 1.00 0.00 O ATOM 459 CB ARG A 33 3.134 9.940 -1.712 1.00 0.00 C ATOM 460 CG ARG A 33 1.653 10.264 -1.812 1.00 0.00 C ATOM 461 CD ARG A 33 1.179 11.080 -0.619 1.00 0.00 C ATOM 462 NE ARG A 33 1.229 10.313 0.622 1.00 0.00 N ATOM 463 CZ ARG A 33 2.319 10.198 1.372 1.00 0.00 C ATOM 464 NH1 ARG A 33 3.444 10.797 1.008 1.00 0.00 N ATOM 465 NH2 ARG A 33 2.285 9.482 2.489 1.00 0.00 N ATOM 0 H ARG A 33 2.470 7.595 -2.085 1.00 0.00 H new ATOM 0 HA ARG A 33 3.381 9.610 -3.821 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.315 9.391 -0.788 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.697 10.871 -1.646 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.462 10.817 -2.732 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.080 9.339 -1.872 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.799 11.971 -0.520 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.158 11.420 -0.795 1.00 0.00 H new ATOM 0 HE ARG A 33 0.380 9.839 0.930 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.474 11.348 0.150 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.280 10.707 1.586 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.421 9.019 2.772 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.123 9.394 3.064 1.00 0.00 H new ATOM 479 N VAL A 34 5.698 7.894 -2.398 1.00 0.00 N ATOM 480 CA VAL A 34 7.138 7.691 -2.291 1.00 0.00 C ATOM 481 C VAL A 34 7.766 7.478 -3.664 1.00 0.00 C ATOM 482 O VAL A 34 8.984 7.562 -3.821 1.00 0.00 O ATOM 483 CB VAL A 34 7.470 6.483 -1.395 1.00 0.00 C ATOM 484 CG1 VAL A 34 6.698 6.562 -0.086 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.169 5.181 -2.122 1.00 0.00 C ATOM 0 H VAL A 34 5.137 7.089 -2.119 1.00 0.00 H new ATOM 0 HA VAL A 34 7.552 8.593 -1.840 1.00 0.00 H new ATOM 0 HB VAL A 34 8.535 6.506 -1.164 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.945 5.701 0.535 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.967 7.478 0.441 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.628 6.565 -0.294 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.410 4.338 -1.474 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.112 5.147 -2.384 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.770 5.124 -3.030 1.00 0.00 H new ATOM 495 N HIS A 35 6.926 7.202 -4.657 1.00 0.00 N ATOM 496 CA HIS A 35 7.399 6.979 -6.018 1.00 0.00 C ATOM 497 C HIS A 35 7.231 8.237 -6.866 1.00 0.00 C ATOM 498 O HIS A 35 7.993 8.473 -7.803 1.00 0.00 O ATOM 499 CB HIS A 35 6.643 5.814 -6.659 1.00 0.00 C ATOM 500 CG HIS A 35 6.674 4.559 -5.842 1.00 0.00 C ATOM 501 ND1 HIS A 35 7.826 4.061 -5.271 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.685 3.700 -5.500 1.00 0.00 C ATOM 503 CE1 HIS A 35 7.544 2.949 -4.615 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.251 2.709 -4.738 1.00 0.00 N ATOM 0 H HIS A 35 5.915 7.128 -4.544 1.00 0.00 H new ATOM 0 HA HIS A 35 8.460 6.733 -5.971 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.606 6.108 -6.819 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.071 5.610 -7.640 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.644 3.780 -5.776 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.251 2.340 -4.071 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.754 1.916 -4.332 1.00 0.00 H new