USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=7 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 3:sc= 0.217 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.732 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.18 K(o=-4.4,f=-6) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.72 K(o=-4.4,f=-6.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -164:sc= 0.827 (180deg=0.447) USER MOD Single : A 16 ASN : amide:sc= -0.243 X(o=-0.24,f=-0.67) 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= -0.322 K(o=-0.32,f=-1.4) USER MOD Single : A 25 ASN : amide:sc= -1.09! C(o=-1.1!,f=-1.4!) 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 -11.285 -5.172 -2.545 1.00 0.00 N ATOM 146 CA TYR A 13 -10.427 -4.147 -1.964 1.00 0.00 C ATOM 147 C TYR A 13 -9.792 -3.286 -3.052 1.00 0.00 C ATOM 148 O TYR A 13 -8.918 -3.742 -3.790 1.00 0.00 O ATOM 149 CB TYR A 13 -9.336 -4.791 -1.107 1.00 0.00 C ATOM 150 CG TYR A 13 -9.852 -5.866 -0.177 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.347 -5.545 1.081 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.844 -7.203 -0.556 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.820 -6.524 1.934 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.316 -8.188 0.289 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.802 -7.844 1.533 1.00 0.00 C ATOM 156 OH TYR A 13 -11.271 -8.823 2.379 1.00 0.00 O ATOM 0 HA TYR A 13 -11.045 -3.507 -1.334 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.578 -5.222 -1.762 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.845 -4.017 -0.517 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.362 -4.513 1.398 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.462 -7.477 -1.528 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.201 -6.257 2.909 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.305 -9.222 -0.023 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.189 -9.698 1.945 1.00 0.00 H new ATOM 166 N LYS A 14 -10.238 -2.038 -3.145 1.00 0.00 N ATOM 167 CA LYS A 14 -9.714 -1.110 -4.141 1.00 0.00 C ATOM 168 C LYS A 14 -9.054 0.090 -3.471 1.00 0.00 C ATOM 169 O LYS A 14 -9.545 0.600 -2.464 1.00 0.00 O ATOM 170 CB LYS A 14 -10.837 -0.637 -5.067 1.00 0.00 C ATOM 171 CG LYS A 14 -10.420 0.483 -6.005 1.00 0.00 C ATOM 172 CD LYS A 14 -11.621 1.273 -6.498 1.00 0.00 C ATOM 173 CE LYS A 14 -11.206 2.624 -7.060 1.00 0.00 C ATOM 174 NZ LYS A 14 -10.736 3.548 -5.992 1.00 0.00 N ATOM 0 H LYS A 14 -10.961 -1.645 -2.543 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.962 -1.634 -4.730 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.190 -1.482 -5.658 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.678 -0.299 -4.461 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.730 1.152 -5.491 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.884 0.065 -6.857 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.143 0.703 -7.267 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.324 1.419 -5.678 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.412 2.484 -7.794 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.049 3.074 -7.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.721 4.522 -6.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.380 3.493 -5.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.778 3.275 -5.694 1.00 0.00 H new ATOM 188 N CYS A 15 -7.939 0.539 -4.038 1.00 0.00 N ATOM 189 CA CYS A 15 -7.211 1.680 -3.497 1.00 0.00 C ATOM 190 C CYS A 15 -7.886 2.991 -3.889 1.00 0.00 C ATOM 191 O CYS A 15 -8.045 3.290 -5.072 1.00 0.00 O ATOM 192 CB CYS A 15 -5.764 1.671 -3.994 1.00 0.00 C ATOM 193 SG CYS A 15 -4.655 2.788 -3.076 1.00 0.00 S ATOM 0 H CYS A 15 -7.520 0.129 -4.873 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.215 1.600 -2.410 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.375 0.655 -3.928 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.751 1.949 -5.048 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.313 3.354 -2.108 1.00 0.00 H new ATOM 198 N ASN A 16 -8.281 3.769 -2.887 1.00 0.00 N ATOM 199 CA ASN A 16 -8.940 5.048 -3.126 1.00 0.00 C ATOM 200 C ASN A 16 -7.935 6.100 -3.585 1.00 0.00 C ATOM 201 O ASN A 16 -8.313 7.201 -3.983 1.00 0.00 O ATOM 202 CB ASN A 16 -9.650 5.525 -1.857 1.00 0.00 C ATOM 203 CG ASN A 16 -10.485 6.768 -2.095 1.00 0.00 C ATOM 204 OD1 ASN A 16 -9.996 7.891 -1.975 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.754 6.572 -2.434 1.00 0.00 N ATOM 0 H ASN A 16 -8.156 3.536 -1.902 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.678 4.906 -3.916 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.290 4.727 -1.480 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.909 5.731 -1.085 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.365 7.370 -2.606 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -12.118 5.623 -2.522 1.00 0.00 H new ATOM 212 N GLU A 17 -6.653 5.752 -3.527 1.00 0.00 N ATOM 213 CA GLU A 17 -5.594 6.666 -3.937 1.00 0.00 C ATOM 214 C GLU A 17 -5.371 6.600 -5.445 1.00 0.00 C ATOM 215 O GLU A 17 -5.394 7.621 -6.133 1.00 0.00 O ATOM 216 CB GLU A 17 -4.292 6.336 -3.203 1.00 0.00 C ATOM 217 CG GLU A 17 -4.376 6.531 -1.698 1.00 0.00 C ATOM 218 CD GLU A 17 -5.474 5.700 -1.063 1.00 0.00 C ATOM 219 OE1 GLU A 17 -5.199 4.541 -0.689 1.00 0.00 O ATOM 220 OE2 GLU A 17 -6.608 6.208 -0.940 1.00 0.00 O ATOM 0 H GLU A 17 -6.323 4.844 -3.200 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.903 7.678 -3.677 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.019 5.302 -3.412 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.493 6.963 -3.598 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.419 6.268 -1.247 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.551 7.585 -1.481 1.00 0.00 H new ATOM 227 N CYS A 18 -5.156 5.391 -5.952 1.00 0.00 N ATOM 228 CA CYS A 18 -4.927 5.188 -7.378 1.00 0.00 C ATOM 229 C CYS A 18 -6.110 4.469 -8.022 1.00 0.00 C ATOM 230 O CYS A 18 -6.588 4.867 -9.083 1.00 0.00 O ATOM 231 CB CYS A 18 -3.645 4.385 -7.602 1.00 0.00 C ATOM 232 SG CYS A 18 -3.628 2.764 -6.771 1.00 0.00 S ATOM 0 H CYS A 18 -5.135 4.536 -5.396 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.820 6.167 -7.846 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.506 4.234 -8.672 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.796 4.971 -7.250 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.951 2.914 -5.521 1.00 0.00 H new ATOM 237 N GLY A 19 -6.575 3.408 -7.370 1.00 0.00 N ATOM 238 CA GLY A 19 -7.697 2.650 -7.893 1.00 0.00 C ATOM 239 C GLY A 19 -7.336 1.207 -8.187 1.00 0.00 C ATOM 240 O GLY A 19 -8.021 0.531 -8.954 1.00 0.00 O ATOM 0 H GLY A 19 -6.195 3.060 -6.490 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.516 2.677 -7.174 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.058 3.124 -8.806 1.00 0.00 H new ATOM 244 N LYS A 20 -6.255 0.734 -7.576 1.00 0.00 N ATOM 245 CA LYS A 20 -5.803 -0.638 -7.775 1.00 0.00 C ATOM 246 C LYS A 20 -6.566 -1.600 -6.870 1.00 0.00 C ATOM 247 O LYS A 20 -6.837 -1.293 -5.709 1.00 0.00 O ATOM 248 CB LYS A 20 -4.301 -0.746 -7.500 1.00 0.00 C ATOM 249 CG LYS A 20 -3.608 -1.817 -8.324 1.00 0.00 C ATOM 250 CD LYS A 20 -2.165 -2.009 -7.888 1.00 0.00 C ATOM 251 CE LYS A 20 -1.547 -3.241 -8.532 1.00 0.00 C ATOM 252 NZ LYS A 20 -1.421 -3.091 -10.008 1.00 0.00 N ATOM 0 H LYS A 20 -5.676 1.281 -6.939 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.998 -0.911 -8.812 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.833 0.217 -7.703 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.148 -0.958 -6.442 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.147 -2.759 -8.225 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.637 -1.542 -9.378 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.583 -1.127 -8.155 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.121 -2.104 -6.803 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.563 -3.422 -8.100 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.159 -4.114 -8.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.996 -3.951 -10.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.363 -2.944 -10.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.816 -2.273 -10.223 1.00 0.00 H new ATOM 266 N VAL A 21 -6.911 -2.765 -7.410 1.00 0.00 N ATOM 267 CA VAL A 21 -7.641 -3.773 -6.650 1.00 0.00 C ATOM 268 C VAL A 21 -6.732 -4.934 -6.263 1.00 0.00 C ATOM 269 O VAL A 21 -5.863 -5.340 -7.034 1.00 0.00 O ATOM 270 CB VAL A 21 -8.840 -4.318 -7.449 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.679 -5.247 -6.585 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.683 -3.173 -7.990 1.00 0.00 C ATOM 0 H VAL A 21 -6.697 -3.034 -8.370 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.007 -3.285 -5.747 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.461 -4.892 -8.295 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.521 -5.622 -7.166 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.067 -6.085 -6.251 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.051 -4.701 -5.718 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.526 -3.576 -8.552 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.054 -2.571 -7.161 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.074 -2.551 -8.646 1.00 0.00 H new ATOM 282 N PHE A 22 -6.940 -5.466 -5.063 1.00 0.00 N ATOM 283 CA PHE A 22 -6.139 -6.581 -4.572 1.00 0.00 C ATOM 284 C PHE A 22 -7.030 -7.678 -3.995 1.00 0.00 C ATOM 285 O PHE A 22 -7.804 -7.442 -3.067 1.00 0.00 O ATOM 286 CB PHE A 22 -5.152 -6.098 -3.507 1.00 0.00 C ATOM 287 CG PHE A 22 -4.423 -4.842 -3.892 1.00 0.00 C ATOM 288 CD1 PHE A 22 -5.078 -3.622 -3.904 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.083 -4.883 -4.240 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.410 -2.465 -4.258 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.409 -3.729 -4.595 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.073 -2.518 -4.602 1.00 0.00 C ATOM 0 H PHE A 22 -7.656 -5.143 -4.413 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.582 -6.994 -5.413 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.691 -5.925 -2.575 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.424 -6.886 -3.313 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.123 -3.574 -3.634 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.559 -5.827 -4.234 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.933 -1.520 -4.266 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.365 -3.775 -4.866 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.548 -1.615 -4.876 1.00 0.00 H new ATOM 302 N THR A 23 -6.915 -8.879 -4.553 1.00 0.00 N ATOM 303 CA THR A 23 -7.710 -10.013 -4.096 1.00 0.00 C ATOM 304 C THR A 23 -7.738 -10.087 -2.574 1.00 0.00 C ATOM 305 O THR A 23 -8.758 -10.435 -1.980 1.00 0.00 O ATOM 306 CB THR A 23 -7.167 -11.341 -4.655 1.00 0.00 C ATOM 307 OG1 THR A 23 -5.823 -11.548 -4.206 1.00 0.00 O ATOM 308 CG2 THR A 23 -7.205 -11.345 -6.176 1.00 0.00 C ATOM 0 H THR A 23 -6.279 -9.092 -5.322 1.00 0.00 H new ATOM 0 HA THR A 23 -8.723 -9.859 -4.467 1.00 0.00 H new ATOM 0 HB THR A 23 -7.801 -12.149 -4.290 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.485 -12.395 -4.564 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.816 -12.293 -6.547 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.233 -11.217 -6.515 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.593 -10.528 -6.557 1.00 0.00 H new ATOM 316 N GLN A 24 -6.612 -9.759 -1.950 1.00 0.00 N ATOM 317 CA GLN A 24 -6.508 -9.790 -0.496 1.00 0.00 C ATOM 318 C GLN A 24 -6.281 -8.389 0.064 1.00 0.00 C ATOM 319 O GLN A 24 -5.556 -7.587 -0.523 1.00 0.00 O ATOM 320 CB GLN A 24 -5.369 -10.715 -0.064 1.00 0.00 C ATOM 321 CG GLN A 24 -5.545 -12.153 -0.526 1.00 0.00 C ATOM 322 CD GLN A 24 -6.862 -12.754 -0.076 1.00 0.00 C ATOM 323 OE1 GLN A 24 -7.443 -12.327 0.922 1.00 0.00 O ATOM 324 NE2 GLN A 24 -7.340 -13.751 -0.811 1.00 0.00 N ATOM 0 H GLN A 24 -5.759 -9.469 -2.428 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.448 -10.173 -0.098 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.429 -10.328 -0.457 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.291 -10.698 1.023 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.486 -12.191 -1.614 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.724 -12.757 -0.141 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.825 -14.073 -1.630 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.222 -14.195 -0.556 1.00 0.00 H new ATOM 333 N ASN A 25 -6.906 -8.103 1.201 1.00 0.00 N ATOM 334 CA ASN A 25 -6.772 -6.798 1.839 1.00 0.00 C ATOM 335 C ASN A 25 -5.313 -6.503 2.172 1.00 0.00 C ATOM 336 O ASN A 25 -4.813 -5.411 1.902 1.00 0.00 O ATOM 337 CB ASN A 25 -7.620 -6.741 3.112 1.00 0.00 C ATOM 338 CG ASN A 25 -7.007 -7.534 4.250 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.258 -6.994 5.065 1.00 0.00 O ATOM 340 ND2 ASN A 25 -7.324 -8.822 4.312 1.00 0.00 N ATOM 0 H ASN A 25 -7.510 -8.757 1.700 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.126 -6.040 1.140 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.740 -5.702 3.420 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.617 -7.127 2.899 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.943 -9.406 5.057 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.949 -9.228 3.615 1.00 0.00 H new ATOM 347 N SER A 26 -4.636 -7.483 2.760 1.00 0.00 N ATOM 348 CA SER A 26 -3.235 -7.328 3.134 1.00 0.00 C ATOM 349 C SER A 26 -2.425 -6.750 1.977 1.00 0.00 C ATOM 350 O SER A 26 -1.582 -5.873 2.170 1.00 0.00 O ATOM 351 CB SER A 26 -2.646 -8.674 3.561 1.00 0.00 C ATOM 352 OG SER A 26 -3.323 -9.190 4.694 1.00 0.00 O ATOM 0 H SER A 26 -5.035 -8.394 2.988 1.00 0.00 H new ATOM 0 HA SER A 26 -3.184 -6.635 3.974 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.717 -9.384 2.737 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.587 -8.555 3.789 1.00 0.00 H new ATOM 0 HG SER A 26 -2.929 -10.051 4.946 1.00 0.00 H new ATOM 358 N HIS A 27 -2.687 -7.248 0.772 1.00 0.00 N ATOM 359 CA HIS A 27 -1.984 -6.782 -0.417 1.00 0.00 C ATOM 360 C HIS A 27 -2.162 -5.277 -0.599 1.00 0.00 C ATOM 361 O HIS A 27 -1.208 -4.561 -0.906 1.00 0.00 O ATOM 362 CB HIS A 27 -2.491 -7.520 -1.657 1.00 0.00 C ATOM 363 CG HIS A 27 -1.776 -8.810 -1.919 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.482 -9.263 -3.188 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.294 -9.744 -1.067 1.00 0.00 C ATOM 366 CE1 HIS A 27 -0.852 -10.421 -3.105 1.00 0.00 C ATOM 367 NE2 HIS A 27 -0.725 -10.736 -1.828 1.00 0.00 N ATOM 0 H HIS A 27 -3.381 -7.974 0.594 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.922 -6.992 -0.287 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.556 -7.721 -1.540 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.383 -6.871 -2.526 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.347 -9.715 0.011 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.500 -11.010 -3.939 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.278 -11.578 -1.466 1.00 0.00 H new ATOM 375 N LEU A 28 -3.389 -4.804 -0.408 1.00 0.00 N ATOM 376 CA LEU A 28 -3.692 -3.385 -0.551 1.00 0.00 C ATOM 377 C LEU A 28 -2.991 -2.566 0.528 1.00 0.00 C ATOM 378 O LEU A 28 -2.277 -1.609 0.231 1.00 0.00 O ATOM 379 CB LEU A 28 -5.203 -3.156 -0.481 1.00 0.00 C ATOM 380 CG LEU A 28 -5.654 -1.709 -0.276 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.106 -0.818 -1.379 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.173 -1.626 -0.225 1.00 0.00 C ATOM 0 H LEU A 28 -4.190 -5.383 -0.154 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.326 -3.057 -1.524 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.650 -3.527 -1.403 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.604 -3.759 0.333 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.259 -1.357 0.677 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.437 0.208 -1.216 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.017 -0.854 -1.368 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.471 -1.168 -2.345 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.476 -0.589 -0.079 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.589 -1.997 -1.162 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.543 -2.232 0.602 1.00 0.00 H new ATOM 394 N ALA A 29 -3.199 -2.951 1.783 1.00 0.00 N ATOM 395 CA ALA A 29 -2.584 -2.256 2.907 1.00 0.00 C ATOM 396 C ALA A 29 -1.100 -2.011 2.655 1.00 0.00 C ATOM 397 O ALA A 29 -0.618 -0.884 2.777 1.00 0.00 O ATOM 398 CB ALA A 29 -2.779 -3.051 4.190 1.00 0.00 C ATOM 0 H ALA A 29 -3.789 -3.740 2.047 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.073 -1.288 3.015 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.315 -2.520 5.021 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.845 -3.170 4.386 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.318 -4.033 4.083 1.00 0.00 H new ATOM 404 N ARG A 30 -0.381 -3.071 2.305 1.00 0.00 N ATOM 405 CA ARG A 30 1.049 -2.971 2.038 1.00 0.00 C ATOM 406 C ARG A 30 1.314 -2.084 0.825 1.00 0.00 C ATOM 407 O ARG A 30 2.355 -1.431 0.735 1.00 0.00 O ATOM 408 CB ARG A 30 1.646 -4.360 1.808 1.00 0.00 C ATOM 409 CG ARG A 30 1.086 -5.069 0.585 1.00 0.00 C ATOM 410 CD ARG A 30 1.984 -6.215 0.146 1.00 0.00 C ATOM 411 NE ARG A 30 3.171 -5.741 -0.561 1.00 0.00 N ATOM 412 CZ ARG A 30 4.240 -6.495 -0.789 1.00 0.00 C ATOM 413 NH1 ARG A 30 4.272 -7.751 -0.368 1.00 0.00 N ATOM 414 NH2 ARG A 30 5.282 -5.991 -1.439 1.00 0.00 N ATOM 0 H ARG A 30 -0.765 -4.010 2.199 1.00 0.00 H new ATOM 0 HA ARG A 30 1.525 -2.519 2.908 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.727 -4.268 1.701 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.464 -4.975 2.689 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.090 -5.451 0.809 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.978 -4.356 -0.233 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.289 -6.792 1.019 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.422 -6.889 -0.501 1.00 0.00 H new ATOM 0 HE ARG A 30 3.179 -4.778 -0.898 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.474 -8.141 0.133 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.095 -8.327 -0.545 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.262 -5.024 -1.763 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.103 -6.571 -1.614 1.00 0.00 H new ATOM 428 N HIS A 31 0.367 -2.067 -0.108 1.00 0.00 N ATOM 429 CA HIS A 31 0.498 -1.261 -1.316 1.00 0.00 C ATOM 430 C HIS A 31 0.386 0.226 -0.992 1.00 0.00 C ATOM 431 O HIS A 31 1.236 1.024 -1.388 1.00 0.00 O ATOM 432 CB HIS A 31 -0.570 -1.655 -2.336 1.00 0.00 C ATOM 433 CG HIS A 31 -0.998 -0.525 -3.222 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.354 -0.205 -4.398 1.00 0.00 N ATOM 435 CD2 HIS A 31 -2.015 0.360 -3.098 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.954 0.830 -4.959 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.965 1.192 -4.190 1.00 0.00 N ATOM 0 H HIS A 31 -0.499 -2.602 -0.050 1.00 0.00 H new ATOM 0 HA HIS A 31 1.483 -1.448 -1.743 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.188 -2.467 -2.955 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.441 -2.041 -1.807 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.732 0.404 -2.291 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.667 1.300 -5.888 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.605 1.964 -4.377 1.00 0.00 H new ATOM 445 N ARG A 32 -0.669 0.591 -0.271 1.00 0.00 N ATOM 446 CA ARG A 32 -0.894 1.982 0.104 1.00 0.00 C ATOM 447 C ARG A 32 0.420 2.664 0.475 1.00 0.00 C ATOM 448 O ARG A 32 0.548 3.884 0.374 1.00 0.00 O ATOM 449 CB ARG A 32 -1.873 2.065 1.277 1.00 0.00 C ATOM 450 CG ARG A 32 -3.242 1.481 0.969 1.00 0.00 C ATOM 451 CD ARG A 32 -4.167 1.565 2.174 1.00 0.00 C ATOM 452 NE ARG A 32 -4.835 2.861 2.262 1.00 0.00 N ATOM 453 CZ ARG A 32 -5.368 3.338 3.382 1.00 0.00 C ATOM 454 NH1 ARG A 32 -5.311 2.630 4.501 1.00 0.00 N ATOM 455 NH2 ARG A 32 -5.959 4.526 3.382 1.00 0.00 N ATOM 0 H ARG A 32 -1.381 -0.057 0.065 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.322 2.499 -0.755 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.447 1.540 2.132 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.990 3.109 1.569 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.687 2.016 0.130 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.135 0.440 0.663 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.915 0.775 2.112 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.593 1.390 3.084 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.896 3.431 1.418 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.857 1.717 4.504 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.721 2.999 5.359 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.004 5.073 2.522 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.368 4.892 4.242 1.00 0.00 H new ATOM 469 N GLY A 33 1.394 1.868 0.904 1.00 0.00 N ATOM 470 CA GLY A 33 2.684 2.412 1.284 1.00 0.00 C ATOM 471 C GLY A 33 3.318 3.229 0.175 1.00 0.00 C ATOM 472 O GLY A 33 3.856 4.309 0.421 1.00 0.00 O ATOM 0 H GLY A 33 1.313 0.855 0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.565 3.037 2.169 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.353 1.596 1.558 1.00 0.00 H new ATOM 476 N ILE A 34 3.256 2.712 -1.047 1.00 0.00 N ATOM 477 CA ILE A 34 3.829 3.401 -2.197 1.00 0.00 C ATOM 478 C ILE A 34 3.294 4.824 -2.308 1.00 0.00 C ATOM 479 O ILE A 34 3.930 5.693 -2.906 1.00 0.00 O ATOM 480 CB ILE A 34 3.534 2.649 -3.508 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.039 2.707 -3.829 1.00 0.00 C ATOM 482 CG2 ILE A 34 4.004 1.205 -3.408 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.739 2.698 -5.312 1.00 0.00 C ATOM 0 H ILE A 34 2.815 1.819 -1.267 1.00 0.00 H new ATOM 0 HA ILE A 34 4.907 3.433 -2.041 1.00 0.00 H new ATOM 0 HB ILE A 34 4.080 3.133 -4.318 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.542 1.858 -3.361 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.615 3.608 -3.386 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.788 0.687 -4.342 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.078 1.184 -3.221 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.483 0.709 -2.589 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.661 2.741 -5.465 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.207 3.562 -5.783 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.133 1.784 -5.757 1.00 0.00 H new ATOM 495 N HIS A 35 2.121 5.056 -1.728 1.00 0.00 N ATOM 496 CA HIS A 35 1.500 6.376 -1.760 1.00 0.00 C ATOM 497 C HIS A 35 2.081 7.276 -0.673 1.00 0.00 C ATOM 498 O HIS A 35 2.595 8.358 -0.958 1.00 0.00 O ATOM 499 CB HIS A 35 -0.014 6.255 -1.582 1.00 0.00 C ATOM 500 CG HIS A 35 -0.711 5.665 -2.769 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.581 6.170 -4.046 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.547 4.605 -2.869 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.308 5.447 -4.879 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.904 4.491 -4.190 1.00 0.00 N ATOM 0 H HIS A 35 1.581 4.348 -1.230 1.00 0.00 H new ATOM 0 HA HIS A 35 1.710 6.826 -2.731 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.221 5.639 -0.707 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.428 7.243 -1.382 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.012 6.976 -4.306 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.873 3.968 -2.060 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.399 5.610 -5.943 1.00 0.00 H new