USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 205 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 159:sc= 0.586 USER MOD Set 1.2: A 18 CYS SG : rot 150:sc= 0.193 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.71 K(o=-4.3,f=-13!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.34 K(o=-4.3,f=-9.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.324 USER MOD Single : A 16 SER OG : rot 69:sc= 0.471 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 21 THR OG1 : rot 34:sc= 0.0204 USER MOD Single : A 23 ASN : amide:sc= 0.188 K(o=0.19,f=-9.5!) USER MOD Single : A 26 LYS NZ :NH3+ -153:sc=-0.000928 (180deg=-0.722) USER MOD Single : A 27 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-3.7!) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 32 GLN : amide:sc= -0.104 K(o=-0.1,f=-0.81) USER MOD Single : A 33 LYS NZ :NH3+ -158:sc= 0.133 (180deg=0.0257) USER MOD Single : A 34 THR OG1 : rot -19:sc= 0.516 USER MOD ----------------------------------------------------------------- ATOM 143 N ARG A 12 -7.418 -6.641 -2.844 1.00 0.00 N ATOM 144 CA ARG A 12 -7.077 -5.656 -1.825 1.00 0.00 C ATOM 145 C ARG A 12 -5.996 -4.704 -2.328 1.00 0.00 C ATOM 146 O ARG A 12 -5.096 -5.106 -3.066 1.00 0.00 O ATOM 147 CB ARG A 12 -6.605 -6.354 -0.549 1.00 0.00 C ATOM 148 CG ARG A 12 -7.661 -7.242 0.087 1.00 0.00 C ATOM 149 CD ARG A 12 -7.213 -7.756 1.446 1.00 0.00 C ATOM 150 NE ARG A 12 -8.322 -8.321 2.211 1.00 0.00 N ATOM 151 CZ ARG A 12 -8.181 -8.873 3.411 1.00 0.00 C ATOM 152 NH1 ARG A 12 -6.985 -8.933 3.980 1.00 0.00 N ATOM 153 NH2 ARG A 12 -9.238 -9.365 4.044 1.00 0.00 N ATOM 0 HA ARG A 12 -7.972 -5.075 -1.603 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.726 -6.957 -0.779 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.294 -5.600 0.174 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.590 -6.683 0.197 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.872 -8.085 -0.570 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.443 -8.515 1.310 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.761 -6.941 2.011 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.256 -8.290 1.801 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.171 -8.555 3.496 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.879 -9.357 4.902 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.160 -9.320 3.609 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.129 -9.789 4.965 1.00 0.00 H new ATOM 167 N TYR A 13 -6.091 -3.442 -1.924 1.00 0.00 N ATOM 168 CA TYR A 13 -5.122 -2.433 -2.336 1.00 0.00 C ATOM 169 C TYR A 13 -3.770 -2.673 -1.672 1.00 0.00 C ATOM 170 O TYR A 13 -3.655 -2.654 -0.448 1.00 0.00 O ATOM 171 CB TYR A 13 -5.633 -1.034 -1.987 1.00 0.00 C ATOM 172 CG TYR A 13 -7.045 -0.770 -2.458 1.00 0.00 C ATOM 173 CD1 TYR A 13 -8.138 -1.174 -1.700 1.00 0.00 C ATOM 174 CD2 TYR A 13 -7.287 -0.116 -3.660 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.430 -0.936 -2.127 1.00 0.00 C ATOM 176 CE2 TYR A 13 -8.576 0.128 -4.093 1.00 0.00 C ATOM 177 CZ TYR A 13 -9.644 -0.284 -3.324 1.00 0.00 C ATOM 178 OH TYR A 13 -10.929 -0.044 -3.751 1.00 0.00 O ATOM 0 H TYR A 13 -6.829 -3.093 -1.312 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.994 -2.508 -3.416 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.588 -0.899 -0.906 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.967 -0.293 -2.429 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.974 -1.683 -0.761 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.453 0.207 -4.266 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.268 -1.259 -1.527 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.746 0.639 -5.029 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.906 0.425 -4.611 1.00 0.00 H new ATOM 188 N GLU A 14 -2.747 -2.899 -2.492 1.00 0.00 N ATOM 189 CA GLU A 14 -1.402 -3.143 -1.985 1.00 0.00 C ATOM 190 C GLU A 14 -0.449 -2.031 -2.414 1.00 0.00 C ATOM 191 O GLU A 14 -0.659 -1.378 -3.437 1.00 0.00 O ATOM 192 CB GLU A 14 -0.883 -4.494 -2.481 1.00 0.00 C ATOM 193 CG GLU A 14 0.164 -5.115 -1.572 1.00 0.00 C ATOM 194 CD GLU A 14 0.318 -6.607 -1.794 1.00 0.00 C ATOM 195 OE1 GLU A 14 -0.698 -7.273 -2.085 1.00 0.00 O ATOM 196 OE2 GLU A 14 1.456 -7.109 -1.677 1.00 0.00 O ATOM 0 H GLU A 14 -2.825 -2.918 -3.509 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.449 -3.158 -0.896 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.722 -5.183 -2.578 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.458 -4.367 -3.477 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.123 -4.625 -1.741 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.108 -4.932 -0.532 1.00 0.00 H new ATOM 203 N CYS A 15 0.600 -1.822 -1.626 1.00 0.00 N ATOM 204 CA CYS A 15 1.586 -0.789 -1.922 1.00 0.00 C ATOM 205 C CYS A 15 2.885 -1.408 -2.431 1.00 0.00 C ATOM 206 O CYS A 15 3.497 -2.235 -1.756 1.00 0.00 O ATOM 207 CB CYS A 15 1.863 0.053 -0.675 1.00 0.00 C ATOM 208 SG CYS A 15 2.838 1.558 -0.996 1.00 0.00 S ATOM 0 H CYS A 15 0.790 -2.355 -0.777 1.00 0.00 H new ATOM 0 HA CYS A 15 1.180 -0.146 -2.703 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.913 0.338 -0.224 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.391 -0.561 0.055 1.00 0.00 H new ATOM 0 HG CYS A 15 2.648 2.411 -0.034 1.00 0.00 H new ATOM 213 N SER A 16 3.299 -1.000 -3.626 1.00 0.00 N ATOM 214 CA SER A 16 4.523 -1.516 -4.228 1.00 0.00 C ATOM 215 C SER A 16 5.734 -0.706 -3.775 1.00 0.00 C ATOM 216 O SER A 16 6.662 -0.468 -4.549 1.00 0.00 O ATOM 217 CB SER A 16 4.418 -1.487 -5.754 1.00 0.00 C ATOM 218 OG SER A 16 4.629 -0.178 -6.255 1.00 0.00 O ATOM 0 H SER A 16 2.805 -0.314 -4.197 1.00 0.00 H new ATOM 0 HA SER A 16 4.653 -2.547 -3.900 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.152 -2.168 -6.185 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.435 -1.843 -6.061 1.00 0.00 H new ATOM 0 HG SER A 16 5.564 0.079 -6.115 1.00 0.00 H new ATOM 224 N LYS A 17 5.719 -0.285 -2.515 1.00 0.00 N ATOM 225 CA LYS A 17 6.815 0.497 -1.955 1.00 0.00 C ATOM 226 C LYS A 17 7.218 -0.034 -0.584 1.00 0.00 C ATOM 227 O LYS A 17 8.393 -0.298 -0.329 1.00 0.00 O ATOM 228 CB LYS A 17 6.413 1.970 -1.846 1.00 0.00 C ATOM 229 CG LYS A 17 7.597 2.920 -1.795 1.00 0.00 C ATOM 230 CD LYS A 17 7.228 4.299 -2.316 1.00 0.00 C ATOM 231 CE LYS A 17 7.308 4.361 -3.834 1.00 0.00 C ATOM 232 NZ LYS A 17 6.536 5.509 -4.384 1.00 0.00 N ATOM 0 H LYS A 17 4.959 -0.473 -1.861 1.00 0.00 H new ATOM 0 HA LYS A 17 7.671 0.408 -2.624 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.785 2.231 -2.698 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.808 2.108 -0.950 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.955 3.002 -0.769 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.417 2.513 -2.387 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.218 4.553 -1.993 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.897 5.043 -1.885 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.351 4.445 -4.139 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.926 3.431 -4.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.616 5.516 -5.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.536 5.416 -4.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.916 6.398 -4.002 1.00 0.00 H new ATOM 246 N CYS A 18 6.235 -0.191 0.297 1.00 0.00 N ATOM 247 CA CYS A 18 6.486 -0.693 1.643 1.00 0.00 C ATOM 248 C CYS A 18 5.786 -2.030 1.865 1.00 0.00 C ATOM 249 O CYS A 18 5.822 -2.585 2.962 1.00 0.00 O ATOM 250 CB CYS A 18 6.013 0.323 2.685 1.00 0.00 C ATOM 251 SG CYS A 18 4.234 0.705 2.595 1.00 0.00 S ATOM 0 H CYS A 18 5.257 0.022 0.103 1.00 0.00 H new ATOM 0 HA CYS A 18 7.560 -0.843 1.753 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.242 -0.059 3.680 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.579 1.246 2.560 1.00 0.00 H new ATOM 0 HG CYS A 18 3.795 1.011 3.780 1.00 0.00 H new ATOM 256 N GLN A 19 5.149 -2.540 0.815 1.00 0.00 N ATOM 257 CA GLN A 19 4.440 -3.811 0.896 1.00 0.00 C ATOM 258 C GLN A 19 3.376 -3.772 1.987 1.00 0.00 C ATOM 259 O GLN A 19 3.352 -4.624 2.876 1.00 0.00 O ATOM 260 CB GLN A 19 5.423 -4.952 1.166 1.00 0.00 C ATOM 261 CG GLN A 19 6.190 -5.399 -0.067 1.00 0.00 C ATOM 262 CD GLN A 19 7.025 -6.640 0.182 1.00 0.00 C ATOM 263 OE1 GLN A 19 6.590 -7.567 0.867 1.00 0.00 O ATOM 264 NE2 GLN A 19 8.231 -6.664 -0.373 1.00 0.00 N ATOM 0 H GLN A 19 5.110 -2.092 -0.101 1.00 0.00 H new ATOM 0 HA GLN A 19 3.947 -3.985 -0.061 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.133 -4.636 1.930 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.876 -5.803 1.572 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.487 -5.596 -0.876 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.840 -4.589 -0.399 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.551 -5.874 -0.933 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.838 -7.473 -0.239 1.00 0.00 H new ATOM 273 N ALA A 20 2.496 -2.779 1.914 1.00 0.00 N ATOM 274 CA ALA A 20 1.428 -2.630 2.895 1.00 0.00 C ATOM 275 C ALA A 20 0.065 -2.901 2.267 1.00 0.00 C ATOM 276 O ALA A 20 -0.240 -2.405 1.181 1.00 0.00 O ATOM 277 CB ALA A 20 1.463 -1.237 3.506 1.00 0.00 C ATOM 0 H ALA A 20 2.502 -2.065 1.185 1.00 0.00 H new ATOM 0 HA ALA A 20 1.588 -3.364 3.684 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.660 -1.140 4.237 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.423 -1.080 3.998 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.331 -0.492 2.721 1.00 0.00 H new ATOM 283 N THR A 21 -0.753 -3.691 2.956 1.00 0.00 N ATOM 284 CA THR A 21 -2.083 -4.029 2.465 1.00 0.00 C ATOM 285 C THR A 21 -3.158 -3.245 3.208 1.00 0.00 C ATOM 286 O THR A 21 -3.126 -3.136 4.434 1.00 0.00 O ATOM 287 CB THR A 21 -2.369 -5.536 2.610 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.209 -5.935 3.976 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.438 -6.351 1.725 1.00 0.00 C ATOM 0 H THR A 21 -0.517 -4.109 3.856 1.00 0.00 H new ATOM 0 HA THR A 21 -2.108 -3.762 1.408 1.00 0.00 H new ATOM 0 HB THR A 21 -3.396 -5.721 2.296 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.488 -5.203 4.565 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.659 -7.412 1.844 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.583 -6.065 0.683 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.404 -6.161 2.012 1.00 0.00 H new ATOM 297 N PHE A 22 -4.111 -2.701 2.458 1.00 0.00 N ATOM 298 CA PHE A 22 -5.198 -1.926 3.047 1.00 0.00 C ATOM 299 C PHE A 22 -6.543 -2.603 2.801 1.00 0.00 C ATOM 300 O PHE A 22 -6.640 -3.551 2.023 1.00 0.00 O ATOM 301 CB PHE A 22 -5.214 -0.510 2.469 1.00 0.00 C ATOM 302 CG PHE A 22 -4.001 0.299 2.831 1.00 0.00 C ATOM 303 CD1 PHE A 22 -2.731 -0.142 2.494 1.00 0.00 C ATOM 304 CD2 PHE A 22 -4.130 1.500 3.511 1.00 0.00 C ATOM 305 CE1 PHE A 22 -1.613 0.600 2.825 1.00 0.00 C ATOM 306 CE2 PHE A 22 -3.016 2.246 3.845 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.756 1.795 3.503 1.00 0.00 C ATOM 0 H PHE A 22 -4.153 -2.782 1.442 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.030 -1.870 4.123 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.290 -0.570 1.383 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.105 0.008 2.823 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.614 -1.077 1.966 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.112 1.857 3.783 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.629 0.246 2.554 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.130 3.181 4.373 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.884 2.376 3.765 1.00 0.00 H new ATOM 317 N ASN A 23 -7.579 -2.108 3.470 1.00 0.00 N ATOM 318 CA ASN A 23 -8.919 -2.664 3.326 1.00 0.00 C ATOM 319 C ASN A 23 -9.740 -1.855 2.326 1.00 0.00 C ATOM 320 O ASN A 23 -10.308 -2.406 1.382 1.00 0.00 O ATOM 321 CB ASN A 23 -9.631 -2.694 4.680 1.00 0.00 C ATOM 322 CG ASN A 23 -9.215 -1.544 5.577 1.00 0.00 C ATOM 323 OD1 ASN A 23 -9.081 -0.407 5.125 1.00 0.00 O ATOM 324 ND2 ASN A 23 -9.008 -1.836 6.856 1.00 0.00 N ATOM 0 H ASN A 23 -7.516 -1.322 4.118 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.823 -3.683 2.951 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.709 -2.656 4.522 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.415 -3.638 5.180 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.726 -1.103 7.507 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.131 -2.793 7.187 1.00 0.00 H new ATOM 331 N LEU A 24 -9.796 -0.545 2.538 1.00 0.00 N ATOM 332 CA LEU A 24 -10.546 0.341 1.655 1.00 0.00 C ATOM 333 C LEU A 24 -9.605 1.154 0.771 1.00 0.00 C ATOM 334 O LEU A 24 -8.386 1.108 0.939 1.00 0.00 O ATOM 335 CB LEU A 24 -11.432 1.281 2.475 1.00 0.00 C ATOM 336 CG LEU A 24 -12.626 0.634 3.178 1.00 0.00 C ATOM 337 CD1 LEU A 24 -12.201 0.033 4.509 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.740 1.651 3.382 1.00 0.00 C ATOM 0 H LEU A 24 -9.331 -0.073 3.313 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.176 -0.275 1.013 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.812 1.767 3.228 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.805 2.064 1.815 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.004 -0.168 2.545 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.064 -0.423 4.995 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.438 -0.726 4.338 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.796 0.817 5.149 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.582 1.173 3.884 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.373 2.475 3.994 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.064 2.034 2.415 1.00 0.00 H new ATOM 350 N ARG A 25 -10.179 1.898 -0.168 1.00 0.00 N ATOM 351 CA ARG A 25 -9.391 2.722 -1.077 1.00 0.00 C ATOM 352 C ARG A 25 -9.012 4.046 -0.421 1.00 0.00 C ATOM 353 O ARG A 25 -7.837 4.407 -0.359 1.00 0.00 O ATOM 354 CB ARG A 25 -10.171 2.985 -2.367 1.00 0.00 C ATOM 355 CG ARG A 25 -9.440 3.886 -3.348 1.00 0.00 C ATOM 356 CD ARG A 25 -10.166 3.963 -4.682 1.00 0.00 C ATOM 357 NE ARG A 25 -11.494 4.557 -4.549 1.00 0.00 N ATOM 358 CZ ARG A 25 -12.233 4.942 -5.583 1.00 0.00 C ATOM 359 NH1 ARG A 25 -11.778 4.796 -6.819 1.00 0.00 N ATOM 360 NH2 ARG A 25 -13.432 5.474 -5.381 1.00 0.00 N ATOM 0 H ARG A 25 -11.186 1.947 -0.320 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.476 2.180 -1.317 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.386 2.033 -2.852 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.130 3.438 -2.116 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.347 4.886 -2.925 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.429 3.511 -3.504 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.574 4.551 -5.383 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.257 2.962 -5.103 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.874 4.683 -3.611 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.857 4.387 -6.979 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.348 5.093 -7.611 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.786 5.587 -4.431 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.999 5.770 -6.176 1.00 0.00 H new ATOM 374 N LYS A 26 -10.016 4.767 0.068 1.00 0.00 N ATOM 375 CA LYS A 26 -9.789 6.051 0.721 1.00 0.00 C ATOM 376 C LYS A 26 -8.565 5.991 1.630 1.00 0.00 C ATOM 377 O LYS A 26 -7.773 6.932 1.684 1.00 0.00 O ATOM 378 CB LYS A 26 -11.021 6.458 1.533 1.00 0.00 C ATOM 379 CG LYS A 26 -11.465 5.405 2.534 1.00 0.00 C ATOM 380 CD LYS A 26 -12.714 5.838 3.282 1.00 0.00 C ATOM 381 CE LYS A 26 -13.978 5.402 2.557 1.00 0.00 C ATOM 382 NZ LYS A 26 -14.444 6.430 1.586 1.00 0.00 N ATOM 0 H LYS A 26 -10.995 4.484 0.024 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.608 6.797 -0.053 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.805 7.385 2.065 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.844 6.667 0.849 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.658 4.466 2.014 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.661 5.216 3.245 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.704 5.413 4.286 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -12.714 6.922 3.395 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -13.791 4.465 2.032 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -14.765 5.207 3.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -15.473 6.346 1.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -14.217 7.378 1.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -13.969 6.285 0.672 1.00 0.00 H new ATOM 396 N HIS A 27 -8.416 4.878 2.341 1.00 0.00 N ATOM 397 CA HIS A 27 -7.287 4.695 3.246 1.00 0.00 C ATOM 398 C HIS A 27 -5.967 4.718 2.480 1.00 0.00 C ATOM 399 O HIS A 27 -5.036 5.434 2.848 1.00 0.00 O ATOM 400 CB HIS A 27 -7.425 3.377 4.008 1.00 0.00 C ATOM 401 CG HIS A 27 -8.501 3.396 5.049 1.00 0.00 C ATOM 402 ND1 HIS A 27 -9.845 3.439 4.742 1.00 0.00 N ATOM 403 CD2 HIS A 27 -8.426 3.377 6.400 1.00 0.00 C ATOM 404 CE1 HIS A 27 -10.549 3.447 5.859 1.00 0.00 C ATOM 405 NE2 HIS A 27 -9.712 3.409 6.880 1.00 0.00 N ATOM 0 H HIS A 27 -9.062 4.090 2.308 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.288 5.520 3.959 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.632 2.576 3.298 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.474 3.142 4.485 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.523 3.343 6.991 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.626 3.479 5.926 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.978 3.404 7.865 1.00 0.00 H new ATOM 413 N LEU A 28 -5.895 3.930 1.413 1.00 0.00 N ATOM 414 CA LEU A 28 -4.689 3.859 0.595 1.00 0.00 C ATOM 415 C LEU A 28 -4.250 5.250 0.149 1.00 0.00 C ATOM 416 O LEU A 28 -3.142 5.690 0.456 1.00 0.00 O ATOM 417 CB LEU A 28 -4.930 2.971 -0.628 1.00 0.00 C ATOM 418 CG LEU A 28 -3.938 3.132 -1.780 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.613 2.466 -1.441 1.00 0.00 C ATOM 420 CD2 LEU A 28 -4.514 2.555 -3.064 1.00 0.00 C ATOM 0 H LEU A 28 -6.657 3.332 1.094 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.894 3.425 1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.915 1.930 -0.305 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.932 3.173 -1.007 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.757 4.196 -1.932 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.920 2.591 -2.273 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.193 2.926 -0.546 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.776 1.403 -1.261 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.794 2.678 -3.873 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.725 1.495 -2.924 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.437 3.078 -3.316 1.00 0.00 H new ATOM 432 N ILE A 29 -5.128 5.938 -0.573 1.00 0.00 N ATOM 433 CA ILE A 29 -4.832 7.280 -1.058 1.00 0.00 C ATOM 434 C ILE A 29 -4.081 8.091 -0.007 1.00 0.00 C ATOM 435 O ILE A 29 -3.080 8.739 -0.309 1.00 0.00 O ATOM 436 CB ILE A 29 -6.118 8.034 -1.449 1.00 0.00 C ATOM 437 CG1 ILE A 29 -6.835 7.306 -2.588 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.792 9.465 -1.850 1.00 0.00 C ATOM 439 CD1 ILE A 29 -8.313 7.615 -2.666 1.00 0.00 C ATOM 0 H ILE A 29 -6.050 5.588 -0.835 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.205 7.165 -1.942 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.782 8.062 -0.585 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.365 7.576 -3.534 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.703 6.231 -2.462 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.710 9.984 -2.123 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.320 9.979 -1.013 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.112 9.458 -2.702 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.756 7.065 -3.496 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.796 7.319 -1.735 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.453 8.684 -2.824 1.00 0.00 H new ATOM 451 N GLN A 30 -4.572 8.048 1.227 1.00 0.00 N ATOM 452 CA GLN A 30 -3.945 8.778 2.324 1.00 0.00 C ATOM 453 C GLN A 30 -2.522 8.286 2.562 1.00 0.00 C ATOM 454 O GLN A 30 -1.608 9.081 2.782 1.00 0.00 O ATOM 455 CB GLN A 30 -4.771 8.626 3.602 1.00 0.00 C ATOM 456 CG GLN A 30 -4.321 9.542 4.729 1.00 0.00 C ATOM 457 CD GLN A 30 -4.846 10.956 4.577 1.00 0.00 C ATOM 458 OE1 GLN A 30 -4.293 11.759 3.825 1.00 0.00 O ATOM 459 NE2 GLN A 30 -5.921 11.269 5.292 1.00 0.00 N ATOM 0 H GLN A 30 -5.401 7.516 1.493 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.904 9.832 2.050 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.817 8.830 3.375 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.714 7.592 3.941 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.659 9.133 5.681 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.232 9.564 4.761 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.348 10.572 5.903 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.320 12.206 5.230 1.00 0.00 H new ATOM 468 N HIS A 31 -2.340 6.970 2.517 1.00 0.00 N ATOM 469 CA HIS A 31 -1.026 6.372 2.727 1.00 0.00 C ATOM 470 C HIS A 31 -0.019 6.900 1.710 1.00 0.00 C ATOM 471 O HIS A 31 1.011 7.463 2.078 1.00 0.00 O ATOM 472 CB HIS A 31 -1.115 4.848 2.632 1.00 0.00 C ATOM 473 CG HIS A 31 0.218 4.178 2.499 1.00 0.00 C ATOM 474 ND1 HIS A 31 1.005 3.847 3.582 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.901 3.775 1.402 1.00 0.00 C ATOM 476 CE1 HIS A 31 2.115 3.271 3.156 1.00 0.00 C ATOM 477 NE2 HIS A 31 2.076 3.215 1.837 1.00 0.00 N ATOM 0 H HIS A 31 -3.086 6.298 2.337 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.684 6.647 3.725 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.618 4.465 3.520 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.734 4.581 1.775 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.767 4.020 4.559 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.581 3.875 0.375 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.918 2.908 3.780 1.00 0.00 H new ATOM 485 N GLN A 32 -0.325 6.713 0.430 1.00 0.00 N ATOM 486 CA GLN A 32 0.555 7.169 -0.639 1.00 0.00 C ATOM 487 C GLN A 32 1.165 8.525 -0.301 1.00 0.00 C ATOM 488 O GLN A 32 2.265 8.852 -0.746 1.00 0.00 O ATOM 489 CB GLN A 32 -0.215 7.257 -1.958 1.00 0.00 C ATOM 490 CG GLN A 32 -0.475 5.905 -2.603 1.00 0.00 C ATOM 491 CD GLN A 32 -1.473 5.984 -3.741 1.00 0.00 C ATOM 492 OE1 GLN A 32 -1.820 7.071 -4.204 1.00 0.00 O ATOM 493 NE2 GLN A 32 -1.940 4.828 -4.200 1.00 0.00 N ATOM 0 H GLN A 32 -1.175 6.249 0.109 1.00 0.00 H new ATOM 0 HA GLN A 32 1.363 6.445 -0.745 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.168 7.754 -1.780 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.345 7.881 -2.655 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.465 5.498 -2.976 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.845 5.211 -1.848 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.625 3.950 -3.787 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.614 4.818 -4.966 1.00 0.00 H new ATOM 502 N LYS A 33 0.443 9.312 0.489 1.00 0.00 N ATOM 503 CA LYS A 33 0.913 10.634 0.889 1.00 0.00 C ATOM 504 C LYS A 33 2.269 10.543 1.580 1.00 0.00 C ATOM 505 O LYS A 33 3.189 11.300 1.267 1.00 0.00 O ATOM 506 CB LYS A 33 -0.103 11.298 1.821 1.00 0.00 C ATOM 507 CG LYS A 33 -1.503 11.377 1.238 1.00 0.00 C ATOM 508 CD LYS A 33 -1.626 12.511 0.235 1.00 0.00 C ATOM 509 CE LYS A 33 -2.881 12.372 -0.613 1.00 0.00 C ATOM 510 NZ LYS A 33 -2.647 11.523 -1.814 1.00 0.00 N ATOM 0 H LYS A 33 -0.470 9.058 0.865 1.00 0.00 H new ATOM 0 HA LYS A 33 1.023 11.241 -0.010 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.140 10.743 2.759 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.239 12.305 2.060 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.750 10.433 0.753 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.225 11.521 2.042 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.646 13.464 0.763 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.748 12.523 -0.411 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.680 11.938 -0.011 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.219 13.360 -0.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.361 11.741 -2.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.698 11.714 -2.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.718 10.520 -1.549 1.00 0.00 H new ATOM 524 N THR A 34 2.389 9.611 2.520 1.00 0.00 N ATOM 525 CA THR A 34 3.633 9.421 3.255 1.00 0.00 C ATOM 526 C THR A 34 4.745 8.930 2.335 1.00 0.00 C ATOM 527 O THR A 34 5.912 8.886 2.724 1.00 0.00 O ATOM 528 CB THR A 34 3.456 8.417 4.410 1.00 0.00 C ATOM 529 OG1 THR A 34 4.685 8.278 5.130 1.00 0.00 O ATOM 530 CG2 THR A 34 3.014 7.060 3.884 1.00 0.00 C ATOM 0 H THR A 34 1.639 8.975 2.790 1.00 0.00 H new ATOM 0 HA THR A 34 3.908 10.392 3.667 1.00 0.00 H new ATOM 0 HB THR A 34 2.685 8.798 5.079 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.427 8.594 4.574 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.896 6.368 4.718 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.063 7.164 3.361 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.766 6.674 3.196 1.00 0.00 H new ATOM 538 N HIS A 35 4.376 8.561 1.113 1.00 0.00 N ATOM 539 CA HIS A 35 5.344 8.074 0.136 1.00 0.00 C ATOM 540 C HIS A 35 5.758 9.187 -0.820 1.00 0.00 C ATOM 541 O HIS A 35 6.218 8.925 -1.931 1.00 0.00 O ATOM 542 CB HIS A 35 4.759 6.901 -0.651 1.00 0.00 C ATOM 543 CG HIS A 35 4.999 5.569 -0.009 1.00 0.00 C ATOM 544 ND1 HIS A 35 6.229 5.178 0.476 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.157 4.536 0.228 1.00 0.00 C ATOM 546 CE1 HIS A 35 6.135 3.962 0.982 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.887 3.549 0.844 1.00 0.00 N ATOM 0 H HIS A 35 3.414 8.590 0.775 1.00 0.00 H new ATOM 0 HA HIS A 35 6.229 7.735 0.675 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.686 7.051 -0.767 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.190 6.895 -1.652 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.107 4.495 -0.021 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.940 3.401 1.432 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.525 2.644 1.146 1.00 0.00 H new