USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 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 -140:sc= 0.00962 USER MOD Set 1.2: A 18 CYS SG : rot 90:sc= -1.44 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.22 K(o=-7,f=-6.4) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.35 K(o=-7,f=-5.3) USER MOD Set 2.1: A 13 TYR OH : rot -103:sc= 0.0226 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.164 K(o=0.19,f=-1!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc=-0.00998 X(o=-0.01,f=-0.21) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.411 -4.940 -1.870 1.00 0.00 N ATOM 146 CA TYR A 13 -10.610 -3.853 -1.321 1.00 0.00 C ATOM 147 C TYR A 13 -10.013 -2.999 -2.436 1.00 0.00 C ATOM 148 O TYR A 13 -9.127 -3.442 -3.167 1.00 0.00 O ATOM 149 CB TYR A 13 -9.493 -4.411 -0.437 1.00 0.00 C ATOM 150 CG TYR A 13 -9.953 -5.501 0.504 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.560 -5.191 1.714 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.780 -6.842 0.183 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.982 -6.184 2.578 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.200 -7.841 1.039 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.800 -7.507 2.235 1.00 0.00 C ATOM 156 OH TYR A 13 -11.218 -8.500 3.092 1.00 0.00 O ATOM 0 HA TYR A 13 -11.263 -3.224 -0.716 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.699 -4.803 -1.073 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.062 -3.597 0.146 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.705 -4.156 1.985 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.309 -7.107 -0.752 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.451 -5.925 3.516 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.059 -8.878 0.773 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.444 -8.873 3.563 1.00 0.00 H new ATOM 166 N LYS A 14 -10.504 -1.771 -2.559 1.00 0.00 N ATOM 167 CA LYS A 14 -10.020 -0.851 -3.582 1.00 0.00 C ATOM 168 C LYS A 14 -9.264 0.314 -2.952 1.00 0.00 C ATOM 169 O LYS A 14 -9.638 0.808 -1.888 1.00 0.00 O ATOM 170 CB LYS A 14 -11.189 -0.324 -4.417 1.00 0.00 C ATOM 171 CG LYS A 14 -10.784 0.733 -5.430 1.00 0.00 C ATOM 172 CD LYS A 14 -11.954 1.630 -5.797 1.00 0.00 C ATOM 173 CE LYS A 14 -11.493 2.867 -6.554 1.00 0.00 C ATOM 174 NZ LYS A 14 -11.327 2.597 -8.009 1.00 0.00 N ATOM 0 H LYS A 14 -11.238 -1.389 -1.962 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.335 -1.396 -4.231 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.655 -1.158 -4.941 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.942 0.094 -3.749 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.974 1.338 -5.022 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.399 0.249 -6.328 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.664 1.072 -6.408 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.481 1.932 -4.892 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.217 3.669 -6.414 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.547 3.215 -6.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.012 3.464 -8.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.617 1.849 -8.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.235 2.289 -8.411 1.00 0.00 H new ATOM 188 N CYS A 15 -8.199 0.751 -3.617 1.00 0.00 N ATOM 189 CA CYS A 15 -7.391 1.860 -3.124 1.00 0.00 C ATOM 190 C CYS A 15 -8.025 3.199 -3.489 1.00 0.00 C ATOM 191 O CYS A 15 -8.160 3.533 -4.665 1.00 0.00 O ATOM 192 CB CYS A 15 -5.975 1.780 -3.696 1.00 0.00 C ATOM 193 SG CYS A 15 -4.699 2.528 -2.632 1.00 0.00 S ATOM 0 H CYS A 15 -7.876 0.354 -4.499 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.341 1.786 -2.038 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.722 0.734 -3.867 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.959 2.275 -4.667 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.846 3.177 -3.368 1.00 0.00 H new ATOM 198 N ASN A 16 -8.410 3.962 -2.471 1.00 0.00 N ATOM 199 CA ASN A 16 -9.029 5.266 -2.684 1.00 0.00 C ATOM 200 C ASN A 16 -7.979 6.317 -3.031 1.00 0.00 C ATOM 201 O ASN A 16 -8.307 7.476 -3.282 1.00 0.00 O ATOM 202 CB ASN A 16 -9.804 5.695 -1.437 1.00 0.00 C ATOM 203 CG ASN A 16 -11.185 5.072 -1.370 1.00 0.00 C ATOM 204 OD1 ASN A 16 -12.028 5.310 -2.235 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.422 4.268 -0.340 1.00 0.00 N ATOM 0 H ASN A 16 -8.304 3.700 -1.491 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.721 5.180 -3.522 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.239 5.415 -0.548 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.898 6.781 -1.427 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.333 3.819 -0.242 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.693 4.099 0.354 1.00 0.00 H new ATOM 212 N GLU A 17 -6.716 5.902 -3.044 1.00 0.00 N ATOM 213 CA GLU A 17 -5.618 6.808 -3.361 1.00 0.00 C ATOM 214 C GLU A 17 -5.321 6.801 -4.857 1.00 0.00 C ATOM 215 O GLU A 17 -5.165 7.854 -5.476 1.00 0.00 O ATOM 216 CB GLU A 17 -4.363 6.416 -2.578 1.00 0.00 C ATOM 217 CG GLU A 17 -4.536 6.494 -1.071 1.00 0.00 C ATOM 218 CD GLU A 17 -3.610 5.552 -0.328 1.00 0.00 C ATOM 219 OE1 GLU A 17 -2.474 5.963 -0.012 1.00 0.00 O ATOM 220 OE2 GLU A 17 -4.020 4.403 -0.062 1.00 0.00 O ATOM 0 H GLU A 17 -6.428 4.945 -2.839 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.917 7.816 -3.073 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.078 5.400 -2.850 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.541 7.068 -2.875 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.350 7.516 -0.740 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.569 6.259 -0.815 1.00 0.00 H new ATOM 227 N CYS A 18 -5.244 5.606 -5.433 1.00 0.00 N ATOM 228 CA CYS A 18 -4.964 5.459 -6.857 1.00 0.00 C ATOM 229 C CYS A 18 -6.130 4.784 -7.573 1.00 0.00 C ATOM 230 O CYS A 18 -6.502 5.172 -8.680 1.00 0.00 O ATOM 231 CB CYS A 18 -3.684 4.648 -7.066 1.00 0.00 C ATOM 232 SG CYS A 18 -3.784 2.932 -6.461 1.00 0.00 S ATOM 0 H CYS A 18 -5.372 4.725 -4.935 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.828 6.454 -7.280 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.445 4.634 -8.129 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.860 5.153 -6.561 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.218 2.161 -7.413 1.00 0.00 H new ATOM 237 N GLY A 19 -6.703 3.769 -6.933 1.00 0.00 N ATOM 238 CA GLY A 19 -7.821 3.056 -7.523 1.00 0.00 C ATOM 239 C GLY A 19 -7.451 1.648 -7.947 1.00 0.00 C ATOM 240 O GLY A 19 -7.819 1.202 -9.034 1.00 0.00 O ATOM 0 H GLY A 19 -6.413 3.428 -6.017 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.640 3.013 -6.805 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.185 3.609 -8.389 1.00 0.00 H new ATOM 244 N LYS A 20 -6.719 0.946 -7.089 1.00 0.00 N ATOM 245 CA LYS A 20 -6.298 -0.419 -7.379 1.00 0.00 C ATOM 246 C LYS A 20 -6.968 -1.409 -6.431 1.00 0.00 C ATOM 247 O LYS A 20 -6.956 -1.223 -5.214 1.00 0.00 O ATOM 248 CB LYS A 20 -4.776 -0.540 -7.267 1.00 0.00 C ATOM 249 CG LYS A 20 -4.047 -0.263 -8.571 1.00 0.00 C ATOM 250 CD LYS A 20 -2.583 0.066 -8.331 1.00 0.00 C ATOM 251 CE LYS A 20 -1.855 0.351 -9.636 1.00 0.00 C ATOM 252 NZ LYS A 20 -2.224 1.679 -10.199 1.00 0.00 N ATOM 0 H LYS A 20 -6.405 1.301 -6.186 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.602 -0.657 -8.398 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.420 0.155 -6.506 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.524 -1.544 -6.925 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.123 -1.133 -9.224 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.528 0.567 -9.089 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.507 0.932 -7.674 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.101 -0.767 -7.818 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.779 0.315 -9.467 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.090 -0.429 -10.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.707 1.835 -11.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.247 1.705 -10.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.976 2.425 -9.519 1.00 0.00 H new ATOM 266 N VAL A 21 -7.551 -2.461 -6.997 1.00 0.00 N ATOM 267 CA VAL A 21 -8.224 -3.481 -6.202 1.00 0.00 C ATOM 268 C VAL A 21 -7.299 -4.661 -5.925 1.00 0.00 C ATOM 269 O VAL A 21 -6.518 -5.066 -6.786 1.00 0.00 O ATOM 270 CB VAL A 21 -9.495 -3.993 -6.905 1.00 0.00 C ATOM 271 CG1 VAL A 21 -10.276 -4.921 -5.987 1.00 0.00 C ATOM 272 CG2 VAL A 21 -10.360 -2.826 -7.357 1.00 0.00 C ATOM 0 H VAL A 21 -7.571 -2.629 -8.003 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.504 -3.013 -5.258 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.198 -4.559 -7.788 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.171 -5.273 -6.501 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.654 -5.774 -5.717 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.564 -4.382 -5.084 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.254 -3.206 -7.852 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.650 -2.231 -6.491 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.797 -2.204 -8.053 1.00 0.00 H new ATOM 282 N PHE A 22 -7.393 -5.210 -4.718 1.00 0.00 N ATOM 283 CA PHE A 22 -6.564 -6.344 -4.328 1.00 0.00 C ATOM 284 C PHE A 22 -7.414 -7.450 -3.707 1.00 0.00 C ATOM 285 O PHE A 22 -8.074 -7.244 -2.688 1.00 0.00 O ATOM 286 CB PHE A 22 -5.486 -5.898 -3.338 1.00 0.00 C ATOM 287 CG PHE A 22 -4.647 -4.757 -3.840 1.00 0.00 C ATOM 288 CD1 PHE A 22 -5.094 -3.450 -3.727 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.413 -4.991 -4.423 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.325 -2.399 -4.188 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.639 -3.944 -4.886 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.095 -2.646 -4.767 1.00 0.00 C ATOM 0 H PHE A 22 -8.035 -4.888 -3.994 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.084 -6.737 -5.224 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.962 -5.605 -2.402 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.837 -6.745 -3.114 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.054 -3.251 -3.274 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.051 -6.004 -4.517 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.685 -1.385 -4.096 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.679 -4.141 -5.340 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.491 -1.825 -5.126 1.00 0.00 H new ATOM 302 N THR A 23 -7.392 -8.624 -4.330 1.00 0.00 N ATOM 303 CA THR A 23 -8.160 -9.762 -3.842 1.00 0.00 C ATOM 304 C THR A 23 -8.045 -9.894 -2.328 1.00 0.00 C ATOM 305 O THR A 23 -8.994 -10.303 -1.658 1.00 0.00 O ATOM 306 CB THR A 23 -7.696 -11.076 -4.497 1.00 0.00 C ATOM 307 OG1 THR A 23 -8.241 -12.196 -3.790 1.00 0.00 O ATOM 308 CG2 THR A 23 -6.177 -11.168 -4.508 1.00 0.00 C ATOM 0 H THR A 23 -6.850 -8.811 -5.174 1.00 0.00 H new ATOM 0 HA THR A 23 -9.200 -9.579 -4.110 1.00 0.00 H new ATOM 0 HB THR A 23 -8.053 -11.088 -5.527 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.942 -13.027 -4.214 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.873 -12.104 -4.975 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.766 -10.331 -5.072 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.803 -11.135 -3.485 1.00 0.00 H new ATOM 316 N GLN A 24 -6.879 -9.545 -1.795 1.00 0.00 N ATOM 317 CA GLN A 24 -6.642 -9.624 -0.358 1.00 0.00 C ATOM 318 C GLN A 24 -6.240 -8.265 0.204 1.00 0.00 C ATOM 319 O GLN A 24 -5.328 -7.616 -0.308 1.00 0.00 O ATOM 320 CB GLN A 24 -5.553 -10.656 -0.056 1.00 0.00 C ATOM 321 CG GLN A 24 -5.985 -12.090 -0.318 1.00 0.00 C ATOM 322 CD GLN A 24 -5.141 -13.100 0.434 1.00 0.00 C ATOM 323 OE1 GLN A 24 -4.956 -12.991 1.647 1.00 0.00 O ATOM 324 NE2 GLN A 24 -4.624 -14.091 -0.283 1.00 0.00 N ATOM 0 H GLN A 24 -6.084 -9.205 -2.336 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.571 -9.934 0.121 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.675 -10.433 -0.662 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.253 -10.561 0.987 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.030 -12.209 -0.030 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.923 -12.295 -1.387 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.803 -14.142 -1.286 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.048 -14.801 0.169 1.00 0.00 H new ATOM 333 N ASN A 25 -6.927 -7.839 1.259 1.00 0.00 N ATOM 334 CA ASN A 25 -6.642 -6.556 1.889 1.00 0.00 C ATOM 335 C ASN A 25 -5.150 -6.405 2.167 1.00 0.00 C ATOM 336 O ASN A 25 -4.553 -5.372 1.865 1.00 0.00 O ATOM 337 CB ASN A 25 -7.431 -6.418 3.193 1.00 0.00 C ATOM 338 CG ASN A 25 -7.415 -7.693 4.016 1.00 0.00 C ATOM 339 OD1 ASN A 25 -8.139 -8.644 3.721 1.00 0.00 O ATOM 340 ND2 ASN A 25 -6.587 -7.716 5.054 1.00 0.00 N ATOM 0 H ASN A 25 -7.685 -8.364 1.695 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.947 -5.767 1.202 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.013 -5.603 3.783 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.462 -6.149 2.964 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.533 -8.546 5.645 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.005 -6.904 5.261 1.00 0.00 H new ATOM 347 N SER A 26 -4.553 -7.444 2.743 1.00 0.00 N ATOM 348 CA SER A 26 -3.130 -7.427 3.064 1.00 0.00 C ATOM 349 C SER A 26 -2.318 -6.860 1.903 1.00 0.00 C ATOM 350 O SER A 26 -1.421 -6.040 2.100 1.00 0.00 O ATOM 351 CB SER A 26 -2.645 -8.838 3.400 1.00 0.00 C ATOM 352 OG SER A 26 -1.233 -8.877 3.519 1.00 0.00 O ATOM 0 H SER A 26 -5.032 -8.308 2.997 1.00 0.00 H new ATOM 0 HA SER A 26 -2.986 -6.785 3.933 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.101 -9.170 4.333 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.967 -9.531 2.623 1.00 0.00 H new ATOM 0 HG SER A 26 -0.948 -9.789 3.736 1.00 0.00 H new ATOM 358 N HIS A 27 -2.640 -7.304 0.692 1.00 0.00 N ATOM 359 CA HIS A 27 -1.941 -6.842 -0.502 1.00 0.00 C ATOM 360 C HIS A 27 -2.143 -5.343 -0.704 1.00 0.00 C ATOM 361 O HIS A 27 -1.242 -4.641 -1.164 1.00 0.00 O ATOM 362 CB HIS A 27 -2.431 -7.605 -1.733 1.00 0.00 C ATOM 363 CG HIS A 27 -1.751 -8.925 -1.929 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.071 -9.257 -3.083 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.646 -9.997 -1.111 1.00 0.00 C ATOM 366 CE1 HIS A 27 -0.580 -10.477 -2.965 1.00 0.00 C ATOM 367 NE2 HIS A 27 -0.914 -10.949 -1.778 1.00 0.00 N ATOM 0 H HIS A 27 -3.380 -7.983 0.512 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.876 -7.032 -0.366 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.505 -7.768 -1.645 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.273 -6.989 -2.619 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.061 -10.088 -0.118 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.003 -11.000 -3.713 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.669 -11.870 -1.415 1.00 0.00 H new ATOM 375 N LEU A 28 -3.331 -4.860 -0.357 1.00 0.00 N ATOM 376 CA LEU A 28 -3.653 -3.444 -0.501 1.00 0.00 C ATOM 377 C LEU A 28 -2.982 -2.619 0.593 1.00 0.00 C ATOM 378 O LEU A 28 -2.216 -1.699 0.309 1.00 0.00 O ATOM 379 CB LEU A 28 -5.168 -3.237 -0.455 1.00 0.00 C ATOM 380 CG LEU A 28 -5.644 -1.791 -0.317 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.265 -0.984 -1.549 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.148 -1.744 -0.088 1.00 0.00 C ATOM 0 H LEU A 28 -4.087 -5.428 0.026 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.276 -3.108 -1.467 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.599 -3.655 -1.364 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.568 -3.811 0.381 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.151 -1.348 0.548 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.612 0.043 -1.432 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.182 -0.989 -1.668 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.729 -1.426 -2.431 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.469 -0.707 0.008 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.659 -2.206 -0.933 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.394 -2.286 0.825 1.00 0.00 H new ATOM 394 N ALA A 29 -3.274 -2.958 1.845 1.00 0.00 N ATOM 395 CA ALA A 29 -2.696 -2.252 2.981 1.00 0.00 C ATOM 396 C ALA A 29 -1.207 -1.998 2.770 1.00 0.00 C ATOM 397 O ALA A 29 -0.719 -0.890 2.996 1.00 0.00 O ATOM 398 CB ALA A 29 -2.922 -3.040 4.263 1.00 0.00 C ATOM 0 H ALA A 29 -3.907 -3.717 2.097 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.194 -1.286 3.068 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.485 -2.501 5.103 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.992 -3.165 4.429 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.451 -4.019 4.176 1.00 0.00 H new ATOM 404 N ARG A 30 -0.491 -3.030 2.337 1.00 0.00 N ATOM 405 CA ARG A 30 0.943 -2.918 2.098 1.00 0.00 C ATOM 406 C ARG A 30 1.225 -2.028 0.891 1.00 0.00 C ATOM 407 O ARG A 30 2.203 -1.280 0.873 1.00 0.00 O ATOM 408 CB ARG A 30 1.554 -4.303 1.877 1.00 0.00 C ATOM 409 CG ARG A 30 1.082 -4.981 0.602 1.00 0.00 C ATOM 410 CD ARG A 30 1.691 -6.366 0.449 1.00 0.00 C ATOM 411 NE ARG A 30 3.134 -6.309 0.233 1.00 0.00 N ATOM 412 CZ ARG A 30 3.901 -7.385 0.101 1.00 0.00 C ATOM 413 NH1 ARG A 30 3.365 -8.596 0.161 1.00 0.00 N ATOM 414 NH2 ARG A 30 5.207 -7.251 -0.093 1.00 0.00 N ATOM 0 H ARG A 30 -0.880 -3.953 2.144 1.00 0.00 H new ATOM 0 HA ARG A 30 1.398 -2.463 2.978 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.640 -4.211 1.849 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.310 -4.939 2.728 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.005 -5.059 0.611 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.350 -4.368 -0.258 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.481 -6.955 1.342 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.219 -6.879 -0.389 1.00 0.00 H new ATOM 0 HE ARG A 30 3.577 -5.392 0.181 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.361 -8.703 0.309 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.956 -9.421 0.059 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.623 -6.321 -0.141 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.795 -8.078 -0.194 1.00 0.00 H new ATOM 428 N HIS A 31 0.362 -2.115 -0.117 1.00 0.00 N ATOM 429 CA HIS A 31 0.518 -1.317 -1.328 1.00 0.00 C ATOM 430 C HIS A 31 0.371 0.170 -1.022 1.00 0.00 C ATOM 431 O HIS A 31 1.217 0.979 -1.404 1.00 0.00 O ATOM 432 CB HIS A 31 -0.511 -1.738 -2.377 1.00 0.00 C ATOM 433 CG HIS A 31 -0.912 -0.629 -3.301 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.163 -0.254 -4.396 1.00 0.00 N ATOM 435 CD2 HIS A 31 -1.993 0.185 -3.290 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.764 0.745 -5.017 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.877 1.031 -4.366 1.00 0.00 N ATOM 0 H HIS A 31 -0.452 -2.730 -0.119 1.00 0.00 H new ATOM 0 HA HIS A 31 1.519 -1.491 -1.722 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.103 -2.560 -2.965 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.399 -2.118 -1.871 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.797 0.172 -2.569 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.406 1.243 -5.906 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.542 1.761 -4.621 1.00 0.00 H new ATOM 445 N ARG A 32 -0.708 0.523 -0.332 1.00 0.00 N ATOM 446 CA ARG A 32 -0.967 1.914 0.024 1.00 0.00 C ATOM 447 C ARG A 32 0.329 2.631 0.389 1.00 0.00 C ATOM 448 O ARG A 32 0.440 3.848 0.243 1.00 0.00 O ATOM 449 CB ARG A 32 -1.951 1.989 1.192 1.00 0.00 C ATOM 450 CG ARG A 32 -3.318 1.406 0.876 1.00 0.00 C ATOM 451 CD ARG A 32 -4.179 1.294 2.124 1.00 0.00 C ATOM 452 NE ARG A 32 -4.727 2.586 2.528 1.00 0.00 N ATOM 453 CZ ARG A 32 -4.071 3.457 3.287 1.00 0.00 C ATOM 454 NH1 ARG A 32 -2.850 3.176 3.721 1.00 0.00 N ATOM 455 NH2 ARG A 32 -4.636 4.613 3.613 1.00 0.00 N ATOM 0 H ARG A 32 -1.417 -0.134 -0.008 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.405 2.410 -0.842 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.529 1.460 2.046 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.070 3.031 1.489 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.821 2.034 0.141 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.199 0.421 0.425 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.995 0.596 1.940 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.584 0.882 2.939 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.664 2.833 2.210 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.412 2.289 3.472 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.349 3.847 4.304 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.575 4.833 3.281 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.131 5.281 4.196 1.00 0.00 H new ATOM 469 N GLY A 33 1.308 1.868 0.867 1.00 0.00 N ATOM 470 CA GLY A 33 2.583 2.449 1.247 1.00 0.00 C ATOM 471 C GLY A 33 3.213 3.249 0.124 1.00 0.00 C ATOM 472 O GLY A 33 3.700 4.359 0.342 1.00 0.00 O ATOM 0 H GLY A 33 1.241 0.859 0.998 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.441 3.095 2.114 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.265 1.655 1.550 1.00 0.00 H new ATOM 476 N ILE A 34 3.205 2.685 -1.079 1.00 0.00 N ATOM 477 CA ILE A 34 3.781 3.353 -2.239 1.00 0.00 C ATOM 478 C ILE A 34 3.311 4.801 -2.329 1.00 0.00 C ATOM 479 O ILE A 34 3.947 5.633 -2.978 1.00 0.00 O ATOM 480 CB ILE A 34 3.417 2.625 -3.546 1.00 0.00 C ATOM 481 CG1 ILE A 34 1.920 2.757 -3.829 1.00 0.00 C ATOM 482 CG2 ILE A 34 3.820 1.160 -3.466 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.581 2.758 -5.304 1.00 0.00 C ATOM 0 H ILE A 34 2.806 1.767 -1.276 1.00 0.00 H new ATOM 0 HA ILE A 34 4.863 3.332 -2.110 1.00 0.00 H new ATOM 0 HB ILE A 34 3.964 3.088 -4.367 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.393 1.935 -3.344 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.554 3.680 -3.380 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.556 0.659 -4.397 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.896 1.087 -3.307 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.297 0.684 -2.637 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.503 2.855 -5.429 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.080 3.596 -5.791 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.916 1.824 -5.755 1.00 0.00 H new ATOM 495 N HIS A 35 2.194 5.097 -1.672 1.00 0.00 N ATOM 496 CA HIS A 35 1.640 6.446 -1.675 1.00 0.00 C ATOM 497 C HIS A 35 2.256 7.290 -0.563 1.00 0.00 C ATOM 498 O HIS A 35 2.575 8.462 -0.763 1.00 0.00 O ATOM 499 CB HIS A 35 0.120 6.396 -1.510 1.00 0.00 C ATOM 500 CG HIS A 35 -0.580 5.685 -2.626 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.259 5.868 -3.955 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.590 4.784 -2.606 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.042 5.112 -4.704 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.859 4.444 -3.910 1.00 0.00 N ATOM 0 H HIS A 35 1.655 4.421 -1.131 1.00 0.00 H new ATOM 0 HA HIS A 35 1.880 6.908 -2.633 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.119 5.901 -0.569 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.264 7.414 -1.442 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.470 6.490 -4.305 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.091 4.403 -1.728 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.018 5.051 -5.782 1.00 0.00 H new