USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 165 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 27 GLN : amide:sc= -0.602 X(o=-0.6,f=-0.81) USER MOD Set 1.2: A 30 GLN : amide:sc= 0 X(o=-0.6,f=-0.72) USER MOD Set 2.1: A 15 CYS SG : rot 168:sc= -1.42 USER MOD Set 2.2: A 18 CYS SG : rot -53:sc= 0.868 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.63 K(o=-2.2,f=-7.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -157:sc= -0.249 (180deg=-0.879) USER MOD Single : A 16 ASN : amide:sc= -0.11 X(o=-0.11,f=-0.096) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0114 X(o=-0.011,f=-0.35) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= -1.27 F(o=-2,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.011) USER MOD ----------------------------------------------------------------- ATOM 148 N TYR A 13 -11.142 -5.366 0.217 1.00 0.00 N ATOM 149 CA TYR A 13 -10.018 -4.803 -0.523 1.00 0.00 C ATOM 150 C TYR A 13 -8.716 -5.506 -0.153 1.00 0.00 C ATOM 151 O TYR A 13 -8.194 -5.334 0.949 1.00 0.00 O ATOM 152 CB TYR A 13 -9.898 -3.304 -0.246 1.00 0.00 C ATOM 153 CG TYR A 13 -11.181 -2.539 -0.482 1.00 0.00 C ATOM 154 CD1 TYR A 13 -11.490 -2.033 -1.739 1.00 0.00 C ATOM 155 CD2 TYR A 13 -12.085 -2.324 0.551 1.00 0.00 C ATOM 156 CE1 TYR A 13 -12.660 -1.333 -1.959 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.258 -1.626 0.340 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.541 -1.133 -0.917 1.00 0.00 C ATOM 159 OH TYR A 13 -14.709 -0.437 -1.133 1.00 0.00 O ATOM 0 HA TYR A 13 -10.203 -4.955 -1.586 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.583 -3.158 0.787 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.115 -2.888 -0.880 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.803 -2.190 -2.558 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.867 -2.709 1.536 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.884 -0.944 -2.942 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.950 -1.467 1.154 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.218 -0.386 -0.297 1.00 0.00 H new ATOM 169 N LYS A 14 -8.195 -6.300 -1.083 1.00 0.00 N ATOM 170 CA LYS A 14 -6.953 -7.029 -0.858 1.00 0.00 C ATOM 171 C LYS A 14 -5.754 -6.226 -1.352 1.00 0.00 C ATOM 172 O LYS A 14 -5.702 -5.819 -2.513 1.00 0.00 O ATOM 173 CB LYS A 14 -6.998 -8.385 -1.566 1.00 0.00 C ATOM 174 CG LYS A 14 -5.964 -9.373 -1.056 1.00 0.00 C ATOM 175 CD LYS A 14 -5.527 -10.337 -2.146 1.00 0.00 C ATOM 176 CE LYS A 14 -4.346 -9.790 -2.934 1.00 0.00 C ATOM 177 NZ LYS A 14 -4.781 -8.855 -4.008 1.00 0.00 N ATOM 0 H LYS A 14 -8.614 -6.455 -2.000 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.844 -7.189 0.215 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.991 -8.816 -1.444 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.846 -8.233 -2.635 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.097 -8.831 -0.680 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.378 -9.934 -0.218 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.256 -11.294 -1.700 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.361 -10.525 -2.822 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.665 -9.274 -2.257 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.790 -10.617 -3.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.049 -8.809 -4.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.671 -9.195 -4.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.927 -7.907 -3.605 1.00 0.00 H new ATOM 191 N CYS A 15 -4.791 -6.003 -0.464 1.00 0.00 N ATOM 192 CA CYS A 15 -3.591 -5.250 -0.809 1.00 0.00 C ATOM 193 C CYS A 15 -2.809 -5.950 -1.917 1.00 0.00 C ATOM 194 O CYS A 15 -2.413 -7.106 -1.776 1.00 0.00 O ATOM 195 CB CYS A 15 -2.703 -5.073 0.424 1.00 0.00 C ATOM 196 SG CYS A 15 -1.351 -3.873 0.200 1.00 0.00 S ATOM 0 H CYS A 15 -4.818 -6.333 0.501 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.899 -4.269 -1.170 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.323 -4.754 1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.276 -6.039 0.693 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.813 -3.605 1.353 1.00 0.00 H new ATOM 201 N ASN A 16 -2.591 -5.240 -3.019 1.00 0.00 N ATOM 202 CA ASN A 16 -1.857 -5.792 -4.151 1.00 0.00 C ATOM 203 C ASN A 16 -0.353 -5.738 -3.903 1.00 0.00 C ATOM 204 O ASN A 16 0.444 -5.943 -4.818 1.00 0.00 O ATOM 205 CB ASN A 16 -2.202 -5.028 -5.431 1.00 0.00 C ATOM 206 CG ASN A 16 -1.902 -5.830 -6.683 1.00 0.00 C ATOM 207 OD1 ASN A 16 -1.006 -5.487 -7.453 1.00 0.00 O ATOM 208 ND2 ASN A 16 -2.654 -6.906 -6.890 1.00 0.00 N ATOM 0 H ASN A 16 -2.912 -4.281 -3.152 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.151 -6.835 -4.268 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.259 -4.762 -5.418 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.639 -4.095 -5.457 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.499 -7.486 -7.715 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.386 -7.152 -6.224 1.00 0.00 H new ATOM 215 N GLU A 17 0.027 -5.462 -2.659 1.00 0.00 N ATOM 216 CA GLU A 17 1.435 -5.381 -2.292 1.00 0.00 C ATOM 217 C GLU A 17 1.837 -6.563 -1.413 1.00 0.00 C ATOM 218 O GLU A 17 2.710 -7.352 -1.776 1.00 0.00 O ATOM 219 CB GLU A 17 1.720 -4.068 -1.560 1.00 0.00 C ATOM 220 CG GLU A 17 1.470 -2.832 -2.408 1.00 0.00 C ATOM 221 CD GLU A 17 2.552 -2.608 -3.446 1.00 0.00 C ATOM 222 OE1 GLU A 17 3.162 -3.604 -3.890 1.00 0.00 O ATOM 223 OE2 GLU A 17 2.788 -1.439 -3.815 1.00 0.00 O ATOM 0 H GLU A 17 -0.620 -5.291 -1.890 1.00 0.00 H new ATOM 0 HA GLU A 17 2.025 -5.413 -3.208 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.098 -4.017 -0.667 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.758 -4.066 -1.226 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.506 -2.928 -2.908 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.407 -1.958 -1.760 1.00 0.00 H new ATOM 230 N CYS A 18 1.194 -6.678 -0.256 1.00 0.00 N ATOM 231 CA CYS A 18 1.483 -7.761 0.676 1.00 0.00 C ATOM 232 C CYS A 18 0.495 -8.910 0.498 1.00 0.00 C ATOM 233 O CYS A 18 0.889 -10.069 0.379 1.00 0.00 O ATOM 234 CB CYS A 18 1.433 -7.249 2.117 1.00 0.00 C ATOM 235 SG CYS A 18 -0.127 -6.420 2.558 1.00 0.00 S ATOM 0 H CYS A 18 0.469 -6.034 0.059 1.00 0.00 H new ATOM 0 HA CYS A 18 2.486 -8.131 0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.590 -8.088 2.795 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.258 -6.554 2.273 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.377 -5.479 1.697 1.00 0.00 H new ATOM 240 N GLY A 19 -0.793 -8.578 0.480 1.00 0.00 N ATOM 241 CA GLY A 19 -1.818 -9.592 0.317 1.00 0.00 C ATOM 242 C GLY A 19 -2.836 -9.574 1.440 1.00 0.00 C ATOM 243 O GLY A 19 -3.633 -10.502 1.580 1.00 0.00 O ATOM 0 H GLY A 19 -1.144 -7.625 0.575 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.328 -9.439 -0.634 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.349 -10.575 0.272 1.00 0.00 H new ATOM 247 N LYS A 20 -2.809 -8.517 2.244 1.00 0.00 N ATOM 248 CA LYS A 20 -3.736 -8.381 3.361 1.00 0.00 C ATOM 249 C LYS A 20 -5.122 -7.974 2.872 1.00 0.00 C ATOM 250 O LYS A 20 -5.368 -7.895 1.668 1.00 0.00 O ATOM 251 CB LYS A 20 -3.212 -7.348 4.361 1.00 0.00 C ATOM 252 CG LYS A 20 -2.369 -7.949 5.472 1.00 0.00 C ATOM 253 CD LYS A 20 -2.501 -7.159 6.763 1.00 0.00 C ATOM 254 CE LYS A 20 -2.362 -8.056 7.983 1.00 0.00 C ATOM 255 NZ LYS A 20 -2.041 -7.278 9.211 1.00 0.00 N ATOM 0 H LYS A 20 -2.155 -7.741 2.143 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.815 -9.349 3.855 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.618 -6.606 3.827 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.058 -6.821 4.803 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.674 -8.981 5.643 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.324 -7.973 5.164 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.739 -6.381 6.794 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.469 -6.658 6.787 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.289 -8.608 8.135 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.578 -8.792 7.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.955 -7.926 10.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.143 -6.771 9.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.801 -6.593 9.396 1.00 0.00 H new ATOM 269 N VAL A 21 -6.024 -7.715 3.813 1.00 0.00 N ATOM 270 CA VAL A 21 -7.385 -7.313 3.477 1.00 0.00 C ATOM 271 C VAL A 21 -7.913 -6.281 4.467 1.00 0.00 C ATOM 272 O VAL A 21 -7.475 -6.226 5.616 1.00 0.00 O ATOM 273 CB VAL A 21 -8.338 -8.523 3.456 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.291 -9.217 2.103 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.991 -9.494 4.574 1.00 0.00 C ATOM 0 H VAL A 21 -5.837 -7.776 4.814 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.348 -6.871 2.481 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.355 -8.165 3.619 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.971 -10.069 2.107 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.592 -8.517 1.324 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.276 -9.563 1.907 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.674 -10.343 4.544 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.968 -9.847 4.445 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.082 -8.989 5.536 1.00 0.00 H new ATOM 285 N PHE A 22 -8.859 -5.465 4.015 1.00 0.00 N ATOM 286 CA PHE A 22 -9.448 -4.433 4.860 1.00 0.00 C ATOM 287 C PHE A 22 -10.937 -4.274 4.567 1.00 0.00 C ATOM 288 O PHE A 22 -11.360 -4.306 3.411 1.00 0.00 O ATOM 289 CB PHE A 22 -8.729 -3.099 4.649 1.00 0.00 C ATOM 290 CG PHE A 22 -7.234 -3.203 4.742 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.508 -3.852 3.756 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.553 -2.650 5.815 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.132 -3.949 3.840 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.177 -2.744 5.904 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.466 -3.393 4.915 1.00 0.00 C ATOM 0 H PHE A 22 -9.235 -5.498 3.067 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.331 -4.740 5.899 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.997 -2.702 3.670 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.082 -2.383 5.391 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.023 -4.287 2.912 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.104 -2.140 6.591 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.578 -4.459 3.066 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.659 -2.310 6.746 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.391 -3.466 4.981 1.00 0.00 H new ATOM 305 N SER A 23 -11.727 -4.103 5.622 1.00 0.00 N ATOM 306 CA SER A 23 -13.169 -3.943 5.480 1.00 0.00 C ATOM 307 C SER A 23 -13.497 -2.818 4.503 1.00 0.00 C ATOM 308 O SER A 23 -14.322 -2.983 3.604 1.00 0.00 O ATOM 309 CB SER A 23 -13.809 -3.656 6.839 1.00 0.00 C ATOM 310 OG SER A 23 -15.185 -3.348 6.701 1.00 0.00 O ATOM 0 H SER A 23 -11.392 -4.072 6.585 1.00 0.00 H new ATOM 0 HA SER A 23 -13.575 -4.874 5.085 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.691 -4.522 7.490 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.293 -2.824 7.319 1.00 0.00 H new ATOM 0 HG SER A 23 -15.571 -3.170 7.584 1.00 0.00 H new ATOM 316 N ARG A 24 -12.844 -1.675 4.686 1.00 0.00 N ATOM 317 CA ARG A 24 -13.066 -0.522 3.822 1.00 0.00 C ATOM 318 C ARG A 24 -11.766 -0.085 3.154 1.00 0.00 C ATOM 319 O ARG A 24 -10.681 -0.277 3.700 1.00 0.00 O ATOM 320 CB ARG A 24 -13.654 0.639 4.627 1.00 0.00 C ATOM 321 CG ARG A 24 -14.874 0.256 5.447 1.00 0.00 C ATOM 322 CD ARG A 24 -16.156 0.407 4.643 1.00 0.00 C ATOM 323 NE ARG A 24 -17.346 0.248 5.474 1.00 0.00 N ATOM 324 CZ ARG A 24 -17.835 1.209 6.250 1.00 0.00 C ATOM 325 NH1 ARG A 24 -17.239 2.393 6.300 1.00 0.00 N ATOM 326 NH2 ARG A 24 -18.922 0.988 6.977 1.00 0.00 N ATOM 0 H ARG A 24 -12.157 -1.523 5.425 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.774 -0.812 3.045 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.887 1.032 5.294 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.924 1.444 3.943 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.776 -0.775 5.787 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.926 0.882 6.338 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.173 1.389 4.170 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.171 -0.333 3.843 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.828 -0.651 5.458 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -16.403 2.567 5.742 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.616 3.129 6.897 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -19.384 0.079 6.941 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -19.296 1.727 7.572 1.00 0.00 H new ATOM 340 N ASN A 25 -11.885 0.504 1.968 1.00 0.00 N ATOM 341 CA ASN A 25 -10.719 0.967 1.224 1.00 0.00 C ATOM 342 C ASN A 25 -10.008 2.090 1.972 1.00 0.00 C ATOM 343 O ASN A 25 -8.779 2.140 2.015 1.00 0.00 O ATOM 344 CB ASN A 25 -11.135 1.449 -0.167 1.00 0.00 C ATOM 345 CG ASN A 25 -10.038 2.237 -0.858 1.00 0.00 C ATOM 346 OD1 ASN A 25 -9.921 3.449 -0.676 1.00 0.00 O ATOM 347 ND2 ASN A 25 -9.228 1.550 -1.655 1.00 0.00 N ATOM 0 H ASN A 25 -12.777 0.672 1.502 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.029 0.130 1.120 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.403 0.589 -0.781 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -12.026 2.070 -0.082 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.471 2.026 -2.146 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.362 0.546 -1.776 1.00 0.00 H new ATOM 354 N SER A 26 -10.790 2.990 2.561 1.00 0.00 N ATOM 355 CA SER A 26 -10.235 4.114 3.305 1.00 0.00 C ATOM 356 C SER A 26 -9.224 3.634 4.342 1.00 0.00 C ATOM 357 O SER A 26 -8.348 4.388 4.765 1.00 0.00 O ATOM 358 CB SER A 26 -11.353 4.900 3.992 1.00 0.00 C ATOM 359 OG SER A 26 -10.947 6.229 4.268 1.00 0.00 O ATOM 0 H SER A 26 -11.809 2.962 2.537 1.00 0.00 H new ATOM 0 HA SER A 26 -9.722 4.767 2.599 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.238 4.912 3.355 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.634 4.402 4.920 1.00 0.00 H new ATOM 0 HG SER A 26 -11.680 6.711 4.706 1.00 0.00 H new ATOM 365 N GLN A 27 -9.354 2.375 4.746 1.00 0.00 N ATOM 366 CA GLN A 27 -8.452 1.793 5.734 1.00 0.00 C ATOM 367 C GLN A 27 -7.275 1.100 5.056 1.00 0.00 C ATOM 368 O GLN A 27 -6.194 0.981 5.634 1.00 0.00 O ATOM 369 CB GLN A 27 -9.205 0.798 6.619 1.00 0.00 C ATOM 370 CG GLN A 27 -10.086 1.461 7.666 1.00 0.00 C ATOM 371 CD GLN A 27 -9.428 2.668 8.304 1.00 0.00 C ATOM 372 OE1 GLN A 27 -8.251 2.630 8.662 1.00 0.00 O ATOM 373 NE2 GLN A 27 -10.186 3.748 8.449 1.00 0.00 N ATOM 0 H GLN A 27 -10.074 1.738 4.405 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.065 2.600 6.355 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.823 0.159 5.988 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.484 0.151 7.119 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.025 1.766 7.204 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.332 0.735 8.441 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.157 3.735 8.138 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.797 4.591 8.872 1.00 0.00 H new ATOM 382 N LEU A 28 -7.492 0.643 3.828 1.00 0.00 N ATOM 383 CA LEU A 28 -6.449 -0.039 3.070 1.00 0.00 C ATOM 384 C LEU A 28 -5.461 0.962 2.480 1.00 0.00 C ATOM 385 O LEU A 28 -4.247 0.781 2.577 1.00 0.00 O ATOM 386 CB LEU A 28 -7.070 -0.879 1.952 1.00 0.00 C ATOM 387 CG LEU A 28 -6.198 -1.102 0.716 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.102 -2.114 1.012 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.047 -1.561 -0.460 1.00 0.00 C ATOM 0 H LEU A 28 -8.381 0.732 3.336 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.909 -0.695 3.752 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.339 -1.852 2.363 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.997 -0.399 1.636 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.728 -0.155 0.451 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.491 -2.260 0.121 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.476 -1.745 1.824 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.552 -3.063 1.303 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.410 -1.715 -1.331 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.546 -2.496 -0.206 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.795 -0.801 -0.687 1.00 0.00 H new ATOM 401 N SER A 29 -5.990 2.018 1.870 1.00 0.00 N ATOM 402 CA SER A 29 -5.154 3.047 1.263 1.00 0.00 C ATOM 403 C SER A 29 -4.106 3.549 2.252 1.00 0.00 C ATOM 404 O SER A 29 -2.941 3.729 1.898 1.00 0.00 O ATOM 405 CB SER A 29 -6.017 4.215 0.781 1.00 0.00 C ATOM 406 OG SER A 29 -5.218 5.341 0.460 1.00 0.00 O ATOM 0 H SER A 29 -6.993 2.183 1.783 1.00 0.00 H new ATOM 0 HA SER A 29 -4.640 2.606 0.409 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.590 3.911 -0.095 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.736 4.484 1.555 1.00 0.00 H new ATOM 0 HG SER A 29 -5.793 6.073 0.153 1.00 0.00 H new ATOM 412 N GLN A 30 -4.529 3.772 3.492 1.00 0.00 N ATOM 413 CA GLN A 30 -3.627 4.253 4.532 1.00 0.00 C ATOM 414 C GLN A 30 -2.559 3.212 4.850 1.00 0.00 C ATOM 415 O GLN A 30 -1.541 3.522 5.470 1.00 0.00 O ATOM 416 CB GLN A 30 -4.413 4.599 5.798 1.00 0.00 C ATOM 417 CG GLN A 30 -5.052 3.392 6.465 1.00 0.00 C ATOM 418 CD GLN A 30 -5.262 3.591 7.953 1.00 0.00 C ATOM 419 OE1 GLN A 30 -6.043 4.446 8.373 1.00 0.00 O ATOM 420 NE2 GLN A 30 -4.566 2.800 8.761 1.00 0.00 N ATOM 0 H GLN A 30 -5.490 3.627 3.801 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.133 5.152 4.163 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.745 5.086 6.509 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.191 5.320 5.547 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.011 3.185 5.991 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.422 2.517 6.305 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.930 2.105 8.371 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.667 2.888 9.772 1.00 0.00 H new ATOM 429 N HIS A 31 -2.797 1.977 4.422 1.00 0.00 N ATOM 430 CA HIS A 31 -1.855 0.889 4.662 1.00 0.00 C ATOM 431 C HIS A 31 -0.912 0.716 3.475 1.00 0.00 C ATOM 432 O HIS A 31 0.306 0.671 3.641 1.00 0.00 O ATOM 433 CB HIS A 31 -2.606 -0.416 4.927 1.00 0.00 C ATOM 434 CG HIS A 31 -1.788 -1.642 4.660 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.855 -2.132 5.549 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.769 -2.480 3.597 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.296 -3.217 5.044 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.833 -3.450 3.860 1.00 0.00 N ATOM 0 H HIS A 31 -3.634 1.704 3.907 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.262 1.142 5.541 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.939 -0.430 5.965 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.501 -0.444 4.305 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.377 -2.401 2.708 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.470 -3.812 5.519 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.592 -4.224 3.242 1.00 0.00 H new ATOM 446 N GLN A 32 -1.485 0.618 2.280 1.00 0.00 N ATOM 447 CA GLN A 32 -0.695 0.449 1.066 1.00 0.00 C ATOM 448 C GLN A 32 0.422 1.484 0.994 1.00 0.00 C ATOM 449 O GLN A 32 1.502 1.213 0.470 1.00 0.00 O ATOM 450 CB GLN A 32 -1.590 0.559 -0.170 1.00 0.00 C ATOM 451 CG GLN A 32 -2.775 -0.393 -0.150 1.00 0.00 C ATOM 452 CD GLN A 32 -3.685 -0.217 -1.350 1.00 0.00 C ATOM 453 OE1 GLN A 32 -4.038 -1.324 -1.992 1.00 0.00 O flip ATOM 454 NE2 GLN A 32 -4.066 0.902 -1.696 1.00 0.00 N flip ATOM 0 H GLN A 32 -2.493 0.653 2.126 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.244 -0.543 1.092 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.958 1.582 -0.252 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.992 0.363 -1.060 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.411 -1.420 -0.122 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.349 -0.234 0.763 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.770 1.726 -1.173 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.678 1.005 -2.506 1.00 0.00 H new ATOM 463 N LYS A 33 0.155 2.673 1.524 1.00 0.00 N ATOM 464 CA LYS A 33 1.137 3.751 1.521 1.00 0.00 C ATOM 465 C LYS A 33 2.483 3.261 2.044 1.00 0.00 C ATOM 466 O LYS A 33 3.524 3.855 1.758 1.00 0.00 O ATOM 467 CB LYS A 33 0.642 4.922 2.374 1.00 0.00 C ATOM 468 CG LYS A 33 0.571 4.606 3.858 1.00 0.00 C ATOM 469 CD LYS A 33 -0.160 5.695 4.626 1.00 0.00 C ATOM 470 CE LYS A 33 0.271 5.734 6.084 1.00 0.00 C ATOM 471 NZ LYS A 33 1.597 6.389 6.253 1.00 0.00 N ATOM 0 H LYS A 33 -0.734 2.915 1.961 1.00 0.00 H new ATOM 0 HA LYS A 33 1.267 4.088 0.493 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.304 5.775 2.224 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.347 5.221 2.027 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.063 3.653 4.004 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.580 4.494 4.256 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.034 6.662 4.162 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.235 5.524 4.568 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.476 6.270 6.669 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.315 4.718 6.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.083 5.981 7.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.172 6.234 5.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.464 7.410 6.400 1.00 0.00 H new