USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 213 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 26 HIS :FLIP no HE2:sc= -0.792 F(o=-0.45,f=0.23) USER MOD Set 1.2: A 27 CYS SG : rot -15:sc= 1.02 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.214 X(o=-0.21,f=0) USER MOD Single : A 18 THR OG1 : rot -64:sc= 1.08 USER MOD Single : A 19 LYS NZ :NH3+ -140:sc= 0.00814 (180deg=0) USER MOD Single : A 20 CYS SG : rot 180:sc= -1.25 USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 28 ASN : amide:sc= -5.37 K(o=-5.4,f=-14!) USER MOD Single : A 35 ASN :FLIP amide:sc= -3.02! C(o=-13!,f=-3!) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -12.171 5.369 1.459 1.00 0.00 N ATOM 110 CA LEU A 9 -11.434 6.642 1.219 1.00 0.00 C ATOM 111 C LEU A 9 -10.412 6.857 2.337 1.00 0.00 C ATOM 112 O LEU A 9 -10.655 6.537 3.485 1.00 0.00 O ATOM 113 CB LEU A 9 -12.423 7.809 1.202 1.00 0.00 C ATOM 114 CG LEU A 9 -13.168 7.827 -0.134 1.00 0.00 C ATOM 115 CD1 LEU A 9 -12.195 8.198 -1.255 1.00 0.00 C ATOM 116 CD2 LEU A 9 -13.755 6.441 -0.408 1.00 0.00 C ATOM 0 HA LEU A 9 -10.919 6.588 0.260 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -13.132 7.711 2.024 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.893 8.750 1.348 1.00 0.00 H new ATOM 0 HG LEU A 9 -13.972 8.562 -0.092 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.725 8.211 -2.207 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.775 9.185 -1.060 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.391 7.463 -1.297 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -14.286 6.452 -1.360 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.950 5.707 -0.450 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -14.447 6.175 0.391 1.00 0.00 H new ATOM 128 N GLY A 10 -9.268 7.397 2.013 1.00 0.00 N ATOM 129 CA GLY A 10 -8.229 7.623 3.057 1.00 0.00 C ATOM 130 C GLY A 10 -7.287 6.419 3.111 1.00 0.00 C ATOM 131 O GLY A 10 -6.400 6.349 3.939 1.00 0.00 O ATOM 0 H GLY A 10 -9.009 7.691 1.071 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.665 8.529 2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.701 7.772 4.028 1.00 0.00 H new ATOM 135 N TYR A 11 -7.472 5.469 2.235 1.00 0.00 N ATOM 136 CA TYR A 11 -6.584 4.272 2.236 1.00 0.00 C ATOM 137 C TYR A 11 -6.016 4.058 0.832 1.00 0.00 C ATOM 138 O TYR A 11 -6.581 4.493 -0.151 1.00 0.00 O ATOM 139 CB TYR A 11 -7.390 3.040 2.653 1.00 0.00 C ATOM 140 CG TYR A 11 -8.100 3.319 3.956 1.00 0.00 C ATOM 141 CD1 TYR A 11 -9.281 4.069 3.963 1.00 0.00 C ATOM 142 CD2 TYR A 11 -7.576 2.827 5.157 1.00 0.00 C ATOM 143 CE1 TYR A 11 -9.939 4.328 5.172 1.00 0.00 C ATOM 144 CE2 TYR A 11 -8.234 3.085 6.366 1.00 0.00 C ATOM 145 CZ TYR A 11 -9.415 3.836 6.373 1.00 0.00 C ATOM 146 OH TYR A 11 -10.064 4.091 7.564 1.00 0.00 O ATOM 0 H TYR A 11 -8.199 5.470 1.519 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.766 4.427 2.940 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.115 2.787 1.879 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.729 2.180 2.764 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.685 4.448 3.036 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.664 2.248 5.151 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.851 4.907 5.178 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.830 2.705 7.293 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.569 3.677 8.302 1.00 0.00 H new ATOM 156 N PHE A 12 -4.899 3.389 0.730 1.00 0.00 N ATOM 157 CA PHE A 12 -4.297 3.145 -0.611 1.00 0.00 C ATOM 158 C PHE A 12 -3.694 1.740 -0.650 1.00 0.00 C ATOM 159 O PHE A 12 -3.185 1.245 0.336 1.00 0.00 O ATOM 160 CB PHE A 12 -3.201 4.178 -0.874 1.00 0.00 C ATOM 161 CG PHE A 12 -2.023 3.905 0.031 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.036 4.362 1.355 1.00 0.00 C ATOM 163 CD2 PHE A 12 -0.919 3.192 -0.452 1.00 0.00 C ATOM 164 CE1 PHE A 12 -0.945 4.108 2.194 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.172 2.938 0.387 1.00 0.00 C ATOM 166 CZ PHE A 12 0.160 3.396 1.710 1.00 0.00 C ATOM 0 H PHE A 12 -4.378 3.002 1.517 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.068 3.231 -1.377 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.889 4.135 -1.918 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.584 5.183 -0.697 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.888 4.910 1.728 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.909 2.838 -1.472 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.955 4.461 3.215 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.024 2.388 0.014 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.002 3.200 2.357 1.00 0.00 H new ATOM 176 N PRO A 13 -3.753 1.104 -1.788 1.00 0.00 N ATOM 177 CA PRO A 13 -3.196 -0.266 -1.978 1.00 0.00 C ATOM 178 C PRO A 13 -1.665 -0.268 -2.025 1.00 0.00 C ATOM 179 O PRO A 13 -1.048 0.652 -2.525 1.00 0.00 O ATOM 180 CB PRO A 13 -3.778 -0.709 -3.343 1.00 0.00 C ATOM 181 CG PRO A 13 -4.036 0.567 -4.076 1.00 0.00 C ATOM 182 CD PRO A 13 -4.361 1.626 -3.022 1.00 0.00 C ATOM 0 HA PRO A 13 -3.459 -0.929 -1.154 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.077 -1.343 -3.886 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.695 -1.285 -3.215 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.164 0.859 -4.661 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.864 0.450 -4.775 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.945 2.597 -3.291 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.437 1.760 -2.910 1.00 0.00 H new ATOM 190 N CYS A 14 -1.048 -1.294 -1.507 1.00 0.00 N ATOM 191 CA CYS A 14 0.440 -1.357 -1.528 1.00 0.00 C ATOM 192 C CYS A 14 0.925 -1.499 -2.973 1.00 0.00 C ATOM 193 O CYS A 14 2.041 -1.150 -3.300 1.00 0.00 O ATOM 194 CB CYS A 14 0.912 -2.564 -0.713 1.00 0.00 C ATOM 195 SG CYS A 14 0.410 -2.358 1.014 1.00 0.00 S ATOM 0 H CYS A 14 -1.510 -2.091 -1.070 1.00 0.00 H new ATOM 0 HA CYS A 14 0.847 -0.443 -1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.485 -3.481 -1.120 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.996 -2.660 -0.779 1.00 0.00 H new ATOM 200 N GLY A 15 0.093 -2.007 -3.840 1.00 0.00 N ATOM 201 CA GLY A 15 0.508 -2.173 -5.262 1.00 0.00 C ATOM 202 C GLY A 15 -0.171 -3.410 -5.853 1.00 0.00 C ATOM 203 O GLY A 15 -1.367 -3.427 -6.073 1.00 0.00 O ATOM 0 H GLY A 15 -0.856 -2.314 -3.626 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.237 -1.287 -5.836 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.591 -2.275 -5.326 1.00 0.00 H new ATOM 207 N ASN A 16 0.580 -4.445 -6.112 1.00 0.00 N ATOM 208 CA ASN A 16 -0.026 -5.682 -6.678 1.00 0.00 C ATOM 209 C ASN A 16 -0.535 -6.569 -5.540 1.00 0.00 C ATOM 210 O ASN A 16 -0.931 -7.698 -5.749 1.00 0.00 O ATOM 211 CB ASN A 16 1.027 -6.443 -7.486 1.00 0.00 C ATOM 212 CG ASN A 16 1.584 -5.534 -8.583 1.00 0.00 C ATOM 213 OD1 ASN A 16 2.781 -5.459 -8.776 1.00 0.00 O ATOM 214 ND2 ASN A 16 0.760 -4.834 -9.315 1.00 0.00 N ATOM 0 H ASN A 16 1.587 -4.487 -5.956 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.858 -5.413 -7.328 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.832 -6.776 -6.831 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.586 -7.336 -7.928 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.121 -4.224 -10.049 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.245 -4.897 -9.153 1.00 0.00 H new ATOM 221 N ILE A 17 -0.526 -6.066 -4.336 1.00 0.00 N ATOM 222 CA ILE A 17 -1.003 -6.883 -3.184 1.00 0.00 C ATOM 223 C ILE A 17 -2.399 -6.413 -2.770 1.00 0.00 C ATOM 224 O ILE A 17 -2.680 -5.231 -2.729 1.00 0.00 O ATOM 225 CB ILE A 17 -0.039 -6.715 -2.008 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.399 -6.899 -2.499 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.349 -7.766 -0.940 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.354 -6.881 -1.304 1.00 0.00 C ATOM 0 H ILE A 17 -0.209 -5.126 -4.100 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.044 -7.933 -3.474 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.155 -5.718 -1.582 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.492 -7.842 -3.038 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.660 -6.105 -3.198 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.338 -7.647 -0.102 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.374 -7.638 -0.591 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.232 -8.763 -1.366 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.378 -7.012 -1.654 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.268 -5.927 -0.784 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.098 -7.691 -0.621 1.00 0.00 H new ATOM 240 N THR A 18 -3.276 -7.329 -2.463 1.00 0.00 N ATOM 241 CA THR A 18 -4.650 -6.933 -2.043 1.00 0.00 C ATOM 242 C THR A 18 -4.615 -6.424 -0.600 1.00 0.00 C ATOM 243 O THR A 18 -5.254 -6.971 0.276 1.00 0.00 O ATOM 244 CB THR A 18 -5.579 -8.146 -2.134 1.00 0.00 C ATOM 245 OG1 THR A 18 -6.741 -7.910 -1.350 1.00 0.00 O ATOM 246 CG2 THR A 18 -4.855 -9.388 -1.615 1.00 0.00 C ATOM 0 H THR A 18 -3.101 -8.334 -2.485 1.00 0.00 H new ATOM 0 HA THR A 18 -5.018 -6.143 -2.698 1.00 0.00 H new ATOM 0 HB THR A 18 -5.867 -8.306 -3.173 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.489 -7.837 -0.406 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.519 -10.250 -1.681 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.965 -9.569 -2.217 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.565 -9.232 -0.576 1.00 0.00 H new ATOM 254 N LYS A 19 -3.874 -5.381 -0.347 1.00 0.00 N ATOM 255 CA LYS A 19 -3.796 -4.842 1.039 1.00 0.00 C ATOM 256 C LYS A 19 -3.823 -3.313 0.995 1.00 0.00 C ATOM 257 O LYS A 19 -3.084 -2.690 0.258 1.00 0.00 O ATOM 258 CB LYS A 19 -2.495 -5.309 1.695 1.00 0.00 C ATOM 259 CG LYS A 19 -2.505 -4.932 3.178 1.00 0.00 C ATOM 260 CD LYS A 19 -1.088 -5.039 3.744 1.00 0.00 C ATOM 261 CE LYS A 19 -0.665 -6.508 3.787 1.00 0.00 C ATOM 262 NZ LYS A 19 0.562 -6.648 4.622 1.00 0.00 N ATOM 0 H LYS A 19 -3.319 -4.879 -1.040 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.646 -5.204 1.617 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.387 -6.388 1.584 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.640 -4.850 1.198 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.882 -3.917 3.303 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.177 -5.591 3.727 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.394 -4.468 3.127 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.052 -4.610 4.745 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.470 -7.117 4.199 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.474 -6.872 2.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.207 -7.333 4.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.036 -5.726 4.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.300 -6.983 5.571 1.00 0.00 H new ATOM 276 N CYS A 20 -4.671 -2.702 1.777 1.00 0.00 N ATOM 277 CA CYS A 20 -4.743 -1.214 1.779 1.00 0.00 C ATOM 278 C CYS A 20 -4.454 -0.714 3.202 1.00 0.00 C ATOM 279 O CYS A 20 -4.842 -1.335 4.172 1.00 0.00 O ATOM 280 CB CYS A 20 -6.134 -0.769 1.324 1.00 0.00 C ATOM 281 SG CYS A 20 -6.138 -0.545 -0.473 1.00 0.00 S ATOM 0 H CYS A 20 -5.316 -3.169 2.414 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.007 -0.796 1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.877 -1.513 1.610 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.409 0.163 1.818 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.320 -0.169 -0.861 1.00 0.00 H new ATOM 286 N LEU A 21 -3.781 0.396 3.334 1.00 0.00 N ATOM 287 CA LEU A 21 -3.472 0.924 4.692 1.00 0.00 C ATOM 288 C LEU A 21 -3.659 2.442 4.702 1.00 0.00 C ATOM 289 O LEU A 21 -3.492 3.104 3.696 1.00 0.00 O ATOM 290 CB LEU A 21 -2.024 0.584 5.053 1.00 0.00 C ATOM 291 CG LEU A 21 -1.896 -0.923 5.282 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.425 -1.283 5.498 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.703 -1.320 6.520 1.00 0.00 C ATOM 0 H LEU A 21 -3.432 0.960 2.559 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.144 0.471 5.421 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.355 0.899 4.252 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.725 1.126 5.950 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.277 -1.456 4.411 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.333 -2.357 5.661 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.152 -0.999 4.618 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.044 -0.750 6.369 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.613 -2.394 6.684 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.321 -0.786 7.390 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.751 -1.063 6.369 1.00 0.00 H new ATOM 305 N PRO A 22 -4.005 2.987 5.837 1.00 0.00 N ATOM 306 CA PRO A 22 -4.192 4.457 6.003 1.00 0.00 C ATOM 307 C PRO A 22 -3.053 5.261 5.369 1.00 0.00 C ATOM 308 O PRO A 22 -1.920 4.825 5.327 1.00 0.00 O ATOM 309 CB PRO A 22 -4.191 4.640 7.517 1.00 0.00 C ATOM 310 CG PRO A 22 -4.688 3.344 8.067 1.00 0.00 C ATOM 311 CD PRO A 22 -4.257 2.255 7.086 1.00 0.00 C ATOM 0 HA PRO A 22 -5.100 4.813 5.515 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.191 4.867 7.886 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.835 5.467 7.814 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.272 3.159 9.057 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.773 3.360 8.175 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.363 1.736 7.432 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.034 1.502 6.958 1.00 0.00 H new ATOM 319 N GLN A 23 -3.346 6.432 4.871 1.00 0.00 N ATOM 320 CA GLN A 23 -2.282 7.263 4.243 1.00 0.00 C ATOM 321 C GLN A 23 -1.189 7.559 5.271 1.00 0.00 C ATOM 322 O GLN A 23 -0.053 7.815 4.928 1.00 0.00 O ATOM 323 CB GLN A 23 -2.888 8.579 3.749 1.00 0.00 C ATOM 324 CG GLN A 23 -3.892 8.292 2.631 1.00 0.00 C ATOM 325 CD GLN A 23 -4.542 9.600 2.178 1.00 0.00 C ATOM 326 OE1 GLN A 23 -4.493 10.590 2.880 1.00 0.00 O ATOM 327 NE2 GLN A 23 -5.151 9.648 1.025 1.00 0.00 N ATOM 0 H GLN A 23 -4.277 6.848 4.873 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.850 6.722 3.401 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.382 9.095 4.572 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.101 9.240 3.385 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.389 7.814 1.791 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.655 7.598 2.983 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.192 8.817 0.435 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.586 10.517 0.714 1.00 0.00 H new ATOM 336 N LEU A 24 -1.525 7.527 6.533 1.00 0.00 N ATOM 337 CA LEU A 24 -0.506 7.815 7.582 1.00 0.00 C ATOM 338 C LEU A 24 0.684 6.868 7.411 1.00 0.00 C ATOM 339 O LEU A 24 1.823 7.248 7.595 1.00 0.00 O ATOM 340 CB LEU A 24 -1.127 7.609 8.965 1.00 0.00 C ATOM 341 CG LEU A 24 -0.118 8.008 10.043 1.00 0.00 C ATOM 342 CD1 LEU A 24 0.134 9.516 9.973 1.00 0.00 C ATOM 343 CD2 LEU A 24 -0.676 7.649 11.421 1.00 0.00 C ATOM 0 H LEU A 24 -2.460 7.314 6.882 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.166 8.846 7.486 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.033 8.207 9.061 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.418 6.566 9.093 1.00 0.00 H new ATOM 0 HG LEU A 24 0.818 7.475 9.879 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.853 9.801 10.741 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.531 9.773 8.991 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.802 10.049 10.137 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.043 7.933 12.190 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.612 8.182 11.585 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.856 6.575 11.472 1.00 0.00 H new ATOM 355 N LEU A 25 0.429 5.636 7.063 1.00 0.00 N ATOM 356 CA LEU A 25 1.545 4.665 6.887 1.00 0.00 C ATOM 357 C LEU A 25 2.113 4.789 5.471 1.00 0.00 C ATOM 358 O LEU A 25 2.866 3.950 5.019 1.00 0.00 O ATOM 359 CB LEU A 25 1.023 3.244 7.106 1.00 0.00 C ATOM 360 CG LEU A 25 0.219 3.189 8.405 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.115 1.733 8.738 1.00 0.00 C ATOM 362 CD2 LEU A 25 1.047 3.793 9.541 1.00 0.00 C ATOM 0 H LEU A 25 -0.504 5.260 6.893 1.00 0.00 H new ATOM 0 HA LEU A 25 2.330 4.879 7.612 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.398 2.942 6.266 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.856 2.542 7.152 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.705 3.755 8.285 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.688 1.694 9.664 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.703 1.300 7.929 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.808 1.166 8.859 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.475 3.755 10.468 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.970 3.225 9.660 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.287 4.830 9.305 1.00 0.00 H new ATOM 374 N HIS A 26 1.757 5.829 4.767 1.00 0.00 N ATOM 375 CA HIS A 26 2.279 6.005 3.383 1.00 0.00 C ATOM 376 C HIS A 26 3.679 6.619 3.440 1.00 0.00 C ATOM 377 O HIS A 26 3.854 7.748 3.853 1.00 0.00 O ATOM 378 CB HIS A 26 1.347 6.931 2.599 1.00 0.00 C ATOM 379 CG HIS A 26 1.811 7.019 1.171 1.00 0.00 C ATOM 380 ND1 HIS A 26 1.473 6.300 0.051 1.00 0.00 N flip ATOM 381 CD2 HIS A 26 2.755 7.949 0.754 1.00 0.00 C flip ATOM 382 CE1 HIS A 26 2.193 6.774 -1.039 1.00 0.00 C flip ATOM 383 NE2 HIS A 26 2.949 7.766 -0.565 1.00 0.00 N flip ATOM 0 H HIS A 26 1.128 6.564 5.091 1.00 0.00 H new ATOM 0 HA HIS A 26 2.328 5.035 2.888 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.325 6.553 2.638 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.338 7.923 3.051 1.00 0.00 H new ATOM 0 HD1 HIS A 26 0.798 5.536 0.023 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.244 8.685 1.375 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.150 6.415 -2.057 1.00 0.00 H new ATOM 392 N CYS A 27 4.675 5.886 3.028 1.00 0.00 N ATOM 393 CA CYS A 27 6.062 6.431 3.056 1.00 0.00 C ATOM 394 C CYS A 27 6.358 7.002 4.444 1.00 0.00 C ATOM 395 O CYS A 27 6.972 8.041 4.581 1.00 0.00 O ATOM 396 CB CYS A 27 6.195 7.539 2.009 1.00 0.00 C ATOM 397 SG CYS A 27 5.939 6.843 0.359 1.00 0.00 S ATOM 0 H CYS A 27 4.589 4.934 2.673 1.00 0.00 H new ATOM 0 HA CYS A 27 6.771 5.633 2.833 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.465 8.325 2.201 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.182 7.998 2.073 1.00 0.00 H new ATOM 0 HG CYS A 27 6.014 5.547 0.419 1.00 0.00 H new ATOM 402 N ASN A 28 5.924 6.330 5.476 1.00 0.00 N ATOM 403 CA ASN A 28 6.182 6.835 6.855 1.00 0.00 C ATOM 404 C ASN A 28 7.468 6.206 7.394 1.00 0.00 C ATOM 405 O ASN A 28 7.815 6.373 8.547 1.00 0.00 O ATOM 406 CB ASN A 28 5.009 6.459 7.763 1.00 0.00 C ATOM 407 CG ASN A 28 5.001 4.945 7.986 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.675 4.213 7.289 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.259 4.443 8.934 1.00 0.00 N ATOM 0 H ASN A 28 5.403 5.455 5.424 1.00 0.00 H new ATOM 0 HA ASN A 28 6.290 7.919 6.832 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.094 6.977 8.718 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.069 6.776 7.311 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.244 3.435 9.091 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.693 5.058 9.519 1.00 0.00 H new ATOM 416 N GLY A 29 8.178 5.484 6.571 1.00 0.00 N ATOM 417 CA GLY A 29 9.447 4.855 7.034 1.00 0.00 C ATOM 418 C GLY A 29 9.128 3.675 7.954 1.00 0.00 C ATOM 419 O GLY A 29 9.853 3.388 8.885 1.00 0.00 O ATOM 0 H GLY A 29 7.934 5.302 5.597 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.030 4.515 6.178 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.056 5.588 7.563 1.00 0.00 H new ATOM 423 N VAL A 30 8.048 2.989 7.701 1.00 0.00 N ATOM 424 CA VAL A 30 7.684 1.828 8.562 1.00 0.00 C ATOM 425 C VAL A 30 7.339 0.627 7.680 1.00 0.00 C ATOM 426 O VAL A 30 6.664 0.755 6.679 1.00 0.00 O ATOM 427 CB VAL A 30 6.477 2.192 9.426 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.165 1.040 10.383 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.790 3.453 10.235 1.00 0.00 C ATOM 0 H VAL A 30 7.402 3.182 6.936 1.00 0.00 H new ATOM 0 HA VAL A 30 8.527 1.575 9.206 1.00 0.00 H new ATOM 0 HB VAL A 30 5.615 2.374 8.784 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.304 1.301 10.998 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.941 0.141 9.809 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.027 0.856 11.024 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.929 3.713 10.851 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.653 3.270 10.875 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.011 4.276 9.555 1.00 0.00 H new ATOM 439 N ASP A 31 7.797 -0.540 8.044 1.00 0.00 N ATOM 440 CA ASP A 31 7.491 -1.748 7.228 1.00 0.00 C ATOM 441 C ASP A 31 6.071 -2.225 7.537 1.00 0.00 C ATOM 442 O ASP A 31 5.726 -2.489 8.672 1.00 0.00 O ATOM 443 CB ASP A 31 8.487 -2.858 7.569 1.00 0.00 C ATOM 444 CG ASP A 31 9.896 -2.422 7.165 1.00 0.00 C ATOM 445 OD1 ASP A 31 10.008 -1.456 6.429 1.00 0.00 O ATOM 446 OD2 ASP A 31 10.841 -3.060 7.601 1.00 0.00 O ATOM 0 H ASP A 31 8.370 -0.708 8.871 1.00 0.00 H new ATOM 0 HA ASP A 31 7.569 -1.502 6.169 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.454 -3.075 8.637 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.216 -3.777 7.049 1.00 0.00 H new ATOM 451 N ASP A 32 5.242 -2.340 6.535 1.00 0.00 N ATOM 452 CA ASP A 32 3.844 -2.798 6.772 1.00 0.00 C ATOM 453 C ASP A 32 3.364 -3.609 5.567 1.00 0.00 C ATOM 454 O ASP A 32 2.922 -4.734 5.700 1.00 0.00 O ATOM 455 CB ASP A 32 2.935 -1.583 6.963 1.00 0.00 C ATOM 456 CG ASP A 32 3.489 -0.400 6.167 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.910 -0.613 5.041 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.483 0.699 6.696 1.00 0.00 O ATOM 0 H ASP A 32 5.473 -2.136 5.563 1.00 0.00 H new ATOM 0 HA ASP A 32 3.811 -3.420 7.666 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.924 -1.817 6.631 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.872 -1.326 8.020 1.00 0.00 H new ATOM 463 N CYS A 33 3.447 -3.050 4.391 1.00 0.00 N ATOM 464 CA CYS A 33 3.000 -3.792 3.179 1.00 0.00 C ATOM 465 C CYS A 33 3.801 -5.090 3.046 1.00 0.00 C ATOM 466 O CYS A 33 3.370 -6.035 2.415 1.00 0.00 O ATOM 467 CB CYS A 33 3.235 -2.929 1.938 1.00 0.00 C ATOM 468 SG CYS A 33 2.040 -1.570 1.912 1.00 0.00 S ATOM 0 H CYS A 33 3.805 -2.111 4.217 1.00 0.00 H new ATOM 0 HA CYS A 33 1.939 -4.025 3.271 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.251 -2.534 1.944 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.133 -3.534 1.037 1.00 0.00 H new ATOM 473 N GLY A 34 4.971 -5.138 3.623 1.00 0.00 N ATOM 474 CA GLY A 34 5.802 -6.371 3.522 1.00 0.00 C ATOM 475 C GLY A 34 6.788 -6.231 2.361 1.00 0.00 C ATOM 476 O GLY A 34 7.978 -6.421 2.519 1.00 0.00 O ATOM 0 H GLY A 34 5.387 -4.377 4.160 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.343 -6.535 4.454 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.163 -7.241 3.367 1.00 0.00 H new ATOM 480 N ASN A 35 6.306 -5.899 1.196 1.00 0.00 N ATOM 481 CA ASN A 35 7.218 -5.743 0.028 1.00 0.00 C ATOM 482 C ASN A 35 7.779 -4.320 0.005 1.00 0.00 C ATOM 483 O ASN A 35 8.432 -3.915 -0.936 1.00 0.00 O ATOM 484 CB ASN A 35 6.442 -6.006 -1.264 1.00 0.00 C ATOM 485 CG ASN A 35 5.320 -4.975 -1.405 1.00 0.00 C ATOM 486 OD1 ASN A 35 5.110 -4.121 -0.441 1.00 0.00 O flip ATOM 487 ND2 ASN A 35 4.627 -4.947 -2.403 1.00 0.00 N flip ATOM 0 H ASN A 35 5.319 -5.729 1.002 1.00 0.00 H new ATOM 0 HA ASN A 35 8.039 -6.456 0.111 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.113 -5.949 -2.121 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.025 -7.013 -1.252 1.00 0.00 H new ATOM 0 HD21 ASN A 35 4.791 -5.614 -3.157 1.00 0.00 H new ATOM 0 HD22 ASN A 35 3.881 -4.256 -2.487 1.00 0.00 H new ATOM 494 N GLN A 36 7.530 -3.558 1.035 1.00 0.00 N ATOM 495 CA GLN A 36 8.054 -2.164 1.075 1.00 0.00 C ATOM 496 C GLN A 36 7.640 -1.428 -0.200 1.00 0.00 C ATOM 497 O GLN A 36 8.341 -0.562 -0.684 1.00 0.00 O ATOM 498 CB GLN A 36 9.581 -2.195 1.174 1.00 0.00 C ATOM 499 CG GLN A 36 9.995 -2.900 2.466 1.00 0.00 C ATOM 500 CD GLN A 36 11.521 -2.970 2.544 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.200 -2.816 1.548 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.095 -3.197 3.695 1.00 0.00 N ATOM 0 H GLN A 36 6.986 -3.841 1.850 1.00 0.00 H new ATOM 0 HA GLN A 36 7.645 -1.646 1.943 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.001 -2.715 0.313 1.00 0.00 H new ATOM 0 HB3 GLN A 36 9.978 -1.180 1.158 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.601 -2.362 3.328 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.572 -3.904 2.496 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.526 -3.326 4.532 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.112 -3.245 3.757 1.00 0.00 H new ATOM 511 N ALA A 37 6.505 -1.766 -0.749 1.00 0.00 N ATOM 512 CA ALA A 37 6.044 -1.081 -1.990 1.00 0.00 C ATOM 513 C ALA A 37 5.582 0.336 -1.648 1.00 0.00 C ATOM 514 O ALA A 37 5.783 1.265 -2.406 1.00 0.00 O ATOM 515 CB ALA A 37 4.881 -1.864 -2.602 1.00 0.00 C ATOM 0 H ALA A 37 5.877 -2.486 -0.392 1.00 0.00 H new ATOM 0 HA ALA A 37 6.865 -1.032 -2.705 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.543 -1.364 -3.510 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.211 -2.874 -2.846 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.059 -1.913 -1.887 1.00 0.00 H new ATOM 521 N ASP A 38 4.963 0.511 -0.513 1.00 0.00 N ATOM 522 CA ASP A 38 4.489 1.870 -0.124 1.00 0.00 C ATOM 523 C ASP A 38 5.690 2.807 0.023 1.00 0.00 C ATOM 524 O ASP A 38 5.594 3.995 -0.211 1.00 0.00 O ATOM 525 CB ASP A 38 3.741 1.786 1.207 1.00 0.00 C ATOM 526 CG ASP A 38 4.594 1.031 2.228 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.612 0.487 1.832 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.215 1.010 3.387 1.00 0.00 O ATOM 0 H ASP A 38 4.765 -0.228 0.162 1.00 0.00 H new ATOM 0 HA ASP A 38 3.820 2.256 -0.893 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.518 2.788 1.574 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.787 1.278 1.068 1.00 0.00 H new ATOM 533 N GLU A 39 6.820 2.281 0.409 1.00 0.00 N ATOM 534 CA GLU A 39 8.026 3.142 0.570 1.00 0.00 C ATOM 535 C GLU A 39 8.643 3.417 -0.802 1.00 0.00 C ATOM 536 O GLU A 39 9.679 4.042 -0.914 1.00 0.00 O ATOM 537 CB GLU A 39 9.048 2.427 1.456 1.00 0.00 C ATOM 538 CG GLU A 39 8.417 2.109 2.812 1.00 0.00 C ATOM 539 CD GLU A 39 7.949 3.406 3.474 1.00 0.00 C ATOM 540 OE1 GLU A 39 8.778 4.279 3.674 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.770 3.504 3.771 1.00 0.00 O ATOM 0 H GLU A 39 6.960 1.293 0.620 1.00 0.00 H new ATOM 0 HA GLU A 39 7.740 4.086 1.035 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.382 1.508 0.974 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.929 3.054 1.592 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.574 1.430 2.683 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.140 1.602 3.451 1.00 0.00 H new ATOM 548 N ASP A 40 8.015 2.954 -1.849 1.00 0.00 N ATOM 549 CA ASP A 40 8.565 3.194 -3.213 1.00 0.00 C ATOM 550 C ASP A 40 8.522 4.691 -3.524 1.00 0.00 C ATOM 551 O ASP A 40 7.754 5.434 -2.946 1.00 0.00 O ATOM 552 CB ASP A 40 7.724 2.435 -4.242 1.00 0.00 C ATOM 553 CG ASP A 40 8.394 2.525 -5.615 1.00 0.00 C ATOM 554 OD1 ASP A 40 9.272 1.719 -5.878 1.00 0.00 O ATOM 555 OD2 ASP A 40 8.017 3.397 -6.379 1.00 0.00 O ATOM 0 H ASP A 40 7.146 2.421 -1.818 1.00 0.00 H new ATOM 0 HA ASP A 40 9.596 2.844 -3.256 1.00 0.00 H new ATOM 0 HB2 ASP A 40 7.620 1.392 -3.944 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.719 2.855 -4.288 1.00 0.00 H new