USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 151 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 10 HIS : no HE2:sc= 0.621 K(o=1,f=-2.4) USER MOD Set 1.2: A 14 LYS NZ :NH3+ 164:sc= 0.418 (180deg=-0.104) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN :FLIP amide:sc= -0.498 F(o=-1.6,f=-0.5) USER MOD Single : A 8 MET CE :methyl -152:sc= -0.941 (180deg=-2.61!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 100:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 12.002 1.552 -0.664 1.00 0.00 N ATOM 64 CA LEU A 4 12.302 0.153 -0.492 1.00 0.00 C ATOM 65 C LEU A 4 11.319 -0.643 -1.310 1.00 0.00 C ATOM 66 O LEU A 4 10.209 -0.167 -1.569 1.00 0.00 O ATOM 67 CB LEU A 4 12.186 -0.228 0.996 1.00 0.00 C ATOM 68 CG LEU A 4 12.637 -1.637 1.396 1.00 0.00 C ATOM 69 CD1 LEU A 4 14.141 -1.775 1.272 1.00 0.00 C ATOM 70 CD2 LEU A 4 12.180 -1.966 2.803 1.00 0.00 C ATOM 0 HA LEU A 4 13.319 -0.059 -0.822 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.768 0.490 1.575 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.145 -0.109 1.295 1.00 0.00 H new ATOM 0 HG LEU A 4 12.174 -2.350 0.713 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.439 -2.783 1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 4 14.439 -1.590 0.240 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.628 -1.051 1.926 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.510 -2.971 3.067 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.608 -1.247 3.502 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.092 -1.917 2.853 1.00 0.00 H new ATOM 82 N ALA A 5 11.717 -1.834 -1.725 1.00 0.00 N ATOM 83 CA ALA A 5 10.852 -2.716 -2.500 1.00 0.00 C ATOM 84 C ALA A 5 9.596 -3.043 -1.722 1.00 0.00 C ATOM 85 O ALA A 5 8.496 -3.086 -2.265 1.00 0.00 O ATOM 86 CB ALA A 5 11.588 -3.994 -2.867 1.00 0.00 C ATOM 0 H ALA A 5 12.643 -2.218 -1.537 1.00 0.00 H new ATOM 0 HA ALA A 5 10.570 -2.200 -3.418 1.00 0.00 H new ATOM 0 HB1 ALA A 5 10.928 -4.641 -3.445 1.00 0.00 H new ATOM 0 HB2 ALA A 5 12.468 -3.749 -3.462 1.00 0.00 H new ATOM 0 HB3 ALA A 5 11.897 -4.510 -1.958 1.00 0.00 H new ATOM 92 N TYR A 6 9.763 -3.232 -0.445 1.00 0.00 N ATOM 93 CA TYR A 6 8.654 -3.553 0.417 1.00 0.00 C ATOM 94 C TYR A 6 7.879 -2.323 0.850 1.00 0.00 C ATOM 95 O TYR A 6 6.687 -2.397 1.094 1.00 0.00 O ATOM 96 CB TYR A 6 9.076 -4.436 1.593 1.00 0.00 C ATOM 97 CG TYR A 6 9.392 -5.858 1.177 1.00 0.00 C ATOM 98 CD1 TYR A 6 10.610 -6.192 0.595 1.00 0.00 C ATOM 99 CD2 TYR A 6 8.454 -6.868 1.356 1.00 0.00 C ATOM 100 CE1 TYR A 6 10.884 -7.491 0.206 1.00 0.00 C ATOM 101 CE2 TYR A 6 8.721 -8.167 0.976 1.00 0.00 C ATOM 102 CZ TYR A 6 9.934 -8.473 0.399 1.00 0.00 C ATOM 103 OH TYR A 6 10.193 -9.763 0.010 1.00 0.00 O ATOM 0 H TYR A 6 10.664 -3.169 0.029 1.00 0.00 H new ATOM 0 HA TYR A 6 7.958 -4.147 -0.176 1.00 0.00 H new ATOM 0 HB2 TYR A 6 9.952 -4.000 2.073 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.279 -4.449 2.336 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.355 -5.424 0.444 1.00 0.00 H new ATOM 0 HD2 TYR A 6 7.499 -6.631 1.801 1.00 0.00 H new ATOM 0 HE1 TYR A 6 11.834 -7.735 -0.245 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.983 -8.940 1.130 1.00 0.00 H new ATOM 0 HH TYR A 6 9.420 -10.329 0.218 1.00 0.00 H new ATOM 113 N ASN A 7 8.535 -1.192 0.878 1.00 0.00 N ATOM 114 CA ASN A 7 7.858 0.042 1.248 1.00 0.00 C ATOM 115 C ASN A 7 6.987 0.522 0.109 1.00 0.00 C ATOM 116 O ASN A 7 5.796 0.739 0.272 1.00 0.00 O ATOM 117 CB ASN A 7 8.815 1.179 1.685 1.00 0.00 C ATOM 118 CG ASN A 7 9.497 1.004 3.042 1.00 0.00 C ATOM 119 OD1 ASN A 7 8.897 0.273 3.932 1.00 0.00 O flip ATOM 120 ND2 ASN A 7 10.587 1.528 3.267 1.00 0.00 N flip ATOM 0 H ASN A 7 9.525 -1.091 0.654 1.00 0.00 H new ATOM 0 HA ASN A 7 7.249 -0.202 2.119 1.00 0.00 H new ATOM 0 HB2 ASN A 7 9.588 1.287 0.924 1.00 0.00 H new ATOM 0 HB3 ASN A 7 8.252 2.112 1.702 1.00 0.00 H new ATOM 0 HD21 ASN A 7 11.037 2.098 2.550 1.00 0.00 H new ATOM 0 HD22 ASN A 7 11.041 1.393 4.170 1.00 0.00 H new ATOM 127 N MET A 8 7.587 0.705 -1.029 1.00 0.00 N ATOM 128 CA MET A 8 6.872 1.189 -2.189 1.00 0.00 C ATOM 129 C MET A 8 6.026 0.093 -2.840 1.00 0.00 C ATOM 130 O MET A 8 4.801 0.174 -2.869 1.00 0.00 O ATOM 131 CB MET A 8 7.842 1.801 -3.219 1.00 0.00 C ATOM 132 CG MET A 8 7.206 2.362 -4.505 1.00 0.00 C ATOM 133 SD MET A 8 6.543 4.067 -4.391 1.00 0.00 S ATOM 134 CE MET A 8 5.231 3.941 -3.168 1.00 0.00 C ATOM 0 H MET A 8 8.579 0.527 -1.187 1.00 0.00 H new ATOM 0 HA MET A 8 6.193 1.968 -1.842 1.00 0.00 H new ATOM 0 HB2 MET A 8 8.396 2.604 -2.733 1.00 0.00 H new ATOM 0 HB3 MET A 8 8.568 1.038 -3.501 1.00 0.00 H new ATOM 0 HG2 MET A 8 7.953 2.335 -5.298 1.00 0.00 H new ATOM 0 HG3 MET A 8 6.397 1.697 -4.807 1.00 0.00 H new ATOM 0 HE1 MET A 8 4.475 4.701 -3.366 1.00 0.00 H new ATOM 0 HE2 MET A 8 4.775 2.953 -3.224 1.00 0.00 H new ATOM 0 HE3 MET A 8 5.646 4.093 -2.172 1.00 0.00 H new ATOM 144 N GLY A 9 6.692 -0.948 -3.294 1.00 0.00 N ATOM 145 CA GLY A 9 6.047 -1.966 -4.096 1.00 0.00 C ATOM 146 C GLY A 9 5.091 -2.839 -3.339 1.00 0.00 C ATOM 147 O GLY A 9 3.987 -3.103 -3.813 1.00 0.00 O ATOM 0 H GLY A 9 7.684 -1.112 -3.120 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.510 -1.482 -4.912 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.814 -2.595 -4.548 1.00 0.00 H new ATOM 151 N HIS A 10 5.484 -3.275 -2.168 1.00 0.00 N ATOM 152 CA HIS A 10 4.648 -4.194 -1.412 1.00 0.00 C ATOM 153 C HIS A 10 3.392 -3.470 -0.898 1.00 0.00 C ATOM 154 O HIS A 10 2.277 -4.007 -0.955 1.00 0.00 O ATOM 155 CB HIS A 10 5.459 -4.819 -0.290 1.00 0.00 C ATOM 156 CG HIS A 10 4.863 -6.034 0.290 1.00 0.00 C ATOM 157 ND1 HIS A 10 4.525 -7.128 -0.455 1.00 0.00 N ATOM 158 CD2 HIS A 10 4.584 -6.342 1.561 1.00 0.00 C ATOM 159 CE1 HIS A 10 4.066 -8.053 0.351 1.00 0.00 C ATOM 160 NE2 HIS A 10 4.074 -7.635 1.609 1.00 0.00 N ATOM 0 H HIS A 10 6.362 -3.018 -1.717 1.00 0.00 H new ATOM 0 HA HIS A 10 4.306 -5.002 -2.059 1.00 0.00 H new ATOM 0 HB2 HIS A 10 6.452 -5.062 -0.668 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.591 -4.081 0.501 1.00 0.00 H new ATOM 0 HD1 HIS A 10 4.615 -7.211 -1.468 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.731 -5.693 2.411 1.00 0.00 H new ATOM 0 HE1 HIS A 10 3.726 -9.027 0.033 1.00 0.00 H new ATOM 168 N TYR A 11 3.567 -2.224 -0.469 1.00 0.00 N ATOM 169 CA TYR A 11 2.442 -1.402 -0.046 1.00 0.00 C ATOM 170 C TYR A 11 1.543 -1.027 -1.187 1.00 0.00 C ATOM 171 O TYR A 11 0.363 -0.810 -0.978 1.00 0.00 O ATOM 172 CB TYR A 11 2.842 -0.180 0.761 1.00 0.00 C ATOM 173 CG TYR A 11 3.128 -0.494 2.192 1.00 0.00 C ATOM 174 CD1 TYR A 11 4.411 -0.743 2.631 1.00 0.00 C ATOM 175 CD2 TYR A 11 2.095 -0.544 3.106 1.00 0.00 C ATOM 176 CE1 TYR A 11 4.660 -1.038 3.960 1.00 0.00 C ATOM 177 CE2 TYR A 11 2.325 -0.830 4.424 1.00 0.00 C ATOM 178 CZ TYR A 11 3.604 -1.080 4.853 1.00 0.00 C ATOM 179 OH TYR A 11 3.827 -1.369 6.176 1.00 0.00 O ATOM 0 H TYR A 11 4.475 -1.764 -0.406 1.00 0.00 H new ATOM 0 HA TYR A 11 1.873 -2.040 0.630 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.725 0.273 0.311 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.043 0.560 0.710 1.00 0.00 H new ATOM 0 HD1 TYR A 11 5.231 -0.707 1.929 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.085 -0.354 2.774 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.668 -1.233 4.296 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.503 -0.859 5.124 1.00 0.00 H new ATOM 0 HH TYR A 11 2.976 -1.356 6.662 1.00 0.00 H new ATOM 189 N ALA A 12 2.092 -0.933 -2.393 1.00 0.00 N ATOM 190 CA ALA A 12 1.281 -0.647 -3.570 1.00 0.00 C ATOM 191 C ALA A 12 0.201 -1.722 -3.730 1.00 0.00 C ATOM 192 O ALA A 12 -0.947 -1.423 -4.071 1.00 0.00 O ATOM 193 CB ALA A 12 2.145 -0.560 -4.821 1.00 0.00 C ATOM 0 H ALA A 12 3.088 -1.050 -2.581 1.00 0.00 H new ATOM 0 HA ALA A 12 0.799 0.321 -3.434 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.515 -0.346 -5.684 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.879 0.236 -4.701 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.660 -1.508 -4.974 1.00 0.00 H new ATOM 199 N GLY A 13 0.570 -2.959 -3.430 1.00 0.00 N ATOM 200 CA GLY A 13 -0.375 -4.047 -3.480 1.00 0.00 C ATOM 201 C GLY A 13 -1.319 -4.011 -2.292 1.00 0.00 C ATOM 202 O GLY A 13 -2.541 -4.107 -2.452 1.00 0.00 O ATOM 0 H GLY A 13 1.514 -3.226 -3.152 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.949 -3.991 -4.405 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.160 -4.996 -3.494 1.00 0.00 H new ATOM 206 N LYS A 14 -0.752 -3.817 -1.102 1.00 0.00 N ATOM 207 CA LYS A 14 -1.529 -3.780 0.140 1.00 0.00 C ATOM 208 C LYS A 14 -2.547 -2.664 0.178 1.00 0.00 C ATOM 209 O LYS A 14 -3.680 -2.878 0.595 1.00 0.00 O ATOM 210 CB LYS A 14 -0.654 -3.779 1.402 1.00 0.00 C ATOM 211 CG LYS A 14 -0.273 -5.172 1.904 1.00 0.00 C ATOM 212 CD LYS A 14 0.575 -5.951 0.928 1.00 0.00 C ATOM 213 CE LYS A 14 0.728 -7.391 1.369 1.00 0.00 C ATOM 214 NZ LYS A 14 1.335 -7.514 2.706 1.00 0.00 N ATOM 0 H LYS A 14 0.250 -3.682 -0.970 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.088 -4.716 0.141 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.257 -3.217 1.198 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.182 -3.251 2.196 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.267 -5.075 2.846 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.182 -5.735 2.114 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.120 -5.917 -0.062 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.558 -5.487 0.844 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.250 -7.872 1.373 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.343 -7.925 0.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.173 -8.473 3.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.358 -7.336 2.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.903 -6.820 3.349 1.00 0.00 H new ATOM 228 N ALA A 15 -2.176 -1.505 -0.289 1.00 0.00 N ATOM 229 CA ALA A 15 -3.080 -0.387 -0.305 1.00 0.00 C ATOM 230 C ALA A 15 -4.154 -0.587 -1.352 1.00 0.00 C ATOM 231 O ALA A 15 -5.243 -0.072 -1.226 1.00 0.00 O ATOM 232 CB ALA A 15 -2.346 0.920 -0.511 1.00 0.00 C ATOM 0 H ALA A 15 -1.249 -1.308 -0.666 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.563 -0.332 0.671 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.062 1.742 -0.517 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.631 1.067 0.299 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.816 0.893 -1.463 1.00 0.00 H new ATOM 238 N THR A 16 -3.852 -1.325 -2.378 1.00 0.00 N ATOM 239 CA THR A 16 -4.844 -1.614 -3.371 1.00 0.00 C ATOM 240 C THR A 16 -5.845 -2.679 -2.870 1.00 0.00 C ATOM 241 O THR A 16 -7.032 -2.593 -3.132 1.00 0.00 O ATOM 242 CB THR A 16 -4.221 -2.002 -4.718 1.00 0.00 C ATOM 243 OG1 THR A 16 -3.343 -0.938 -5.130 1.00 0.00 O ATOM 244 CG2 THR A 16 -5.308 -2.170 -5.765 1.00 0.00 C ATOM 0 H THR A 16 -2.934 -1.735 -2.549 1.00 0.00 H new ATOM 0 HA THR A 16 -5.403 -0.695 -3.544 1.00 0.00 H new ATOM 0 HB THR A 16 -3.676 -2.940 -4.614 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.416 -1.179 -4.920 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.856 -2.445 -6.718 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.998 -2.953 -5.451 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.852 -1.232 -5.879 1.00 0.00 H new ATOM 252 N ILE A 17 -5.375 -3.677 -2.157 1.00 0.00 N ATOM 253 CA ILE A 17 -6.303 -4.653 -1.631 1.00 0.00 C ATOM 254 C ILE A 17 -7.027 -4.089 -0.383 1.00 0.00 C ATOM 255 O ILE A 17 -8.237 -4.025 -0.353 1.00 0.00 O ATOM 256 CB ILE A 17 -5.634 -6.086 -1.419 1.00 0.00 C ATOM 257 CG1 ILE A 17 -6.645 -7.229 -1.057 1.00 0.00 C ATOM 258 CG2 ILE A 17 -4.454 -6.062 -0.463 1.00 0.00 C ATOM 259 CD1 ILE A 17 -7.286 -7.173 0.316 1.00 0.00 C ATOM 0 H ILE A 17 -4.392 -3.833 -1.933 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.075 -4.836 -2.378 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.245 -6.337 -2.406 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.440 -7.226 -1.802 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.125 -8.183 -1.149 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.046 -7.068 -0.364 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.685 -5.395 -0.851 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.784 -5.706 0.513 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.962 -8.020 0.437 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.511 -7.215 1.081 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.847 -6.244 0.418 1.00 0.00 H new ATOM 271 N PHE A 18 -6.276 -3.647 0.601 1.00 0.00 N ATOM 272 CA PHE A 18 -6.842 -3.147 1.852 1.00 0.00 C ATOM 273 C PHE A 18 -7.382 -1.729 1.744 1.00 0.00 C ATOM 274 O PHE A 18 -8.555 -1.481 2.012 1.00 0.00 O ATOM 275 CB PHE A 18 -5.839 -3.261 2.989 1.00 0.00 C ATOM 276 CG PHE A 18 -5.388 -4.662 3.226 1.00 0.00 C ATOM 277 CD1 PHE A 18 -6.308 -5.641 3.514 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.053 -4.996 3.177 1.00 0.00 C ATOM 279 CE1 PHE A 18 -5.912 -6.936 3.746 1.00 0.00 C ATOM 280 CE2 PHE A 18 -3.647 -6.291 3.405 1.00 0.00 C ATOM 281 CZ PHE A 18 -4.579 -7.262 3.692 1.00 0.00 C ATOM 0 H PHE A 18 -5.257 -3.620 0.565 1.00 0.00 H new ATOM 0 HA PHE A 18 -7.698 -3.784 2.074 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.972 -2.638 2.766 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.287 -2.869 3.902 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.357 -5.389 3.559 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.318 -4.235 2.958 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.647 -7.695 3.970 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.598 -6.545 3.359 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.263 -8.278 3.874 1.00 0.00 H new ATOM 291 N GLY A 19 -6.512 -0.809 1.354 1.00 0.00 N ATOM 292 CA GLY A 19 -6.863 0.606 1.281 1.00 0.00 C ATOM 293 C GLY A 19 -8.006 0.866 0.341 1.00 0.00 C ATOM 294 O GLY A 19 -8.993 1.501 0.701 1.00 0.00 O ATOM 0 H GLY A 19 -5.551 -1.017 1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.126 0.964 2.276 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.993 1.177 0.957 1.00 0.00 H new ATOM 298 N LEU A 20 -7.883 0.360 -0.864 1.00 0.00 N ATOM 299 CA LEU A 20 -8.904 0.527 -1.870 1.00 0.00 C ATOM 300 C LEU A 20 -10.226 -0.107 -1.429 1.00 0.00 C ATOM 301 O LEU A 20 -11.275 0.371 -1.802 1.00 0.00 O ATOM 302 CB LEU A 20 -8.474 -0.038 -3.207 1.00 0.00 C ATOM 303 CG LEU A 20 -8.868 0.790 -4.415 1.00 0.00 C ATOM 304 CD1 LEU A 20 -7.945 1.986 -4.549 1.00 0.00 C ATOM 305 CD2 LEU A 20 -8.878 -0.041 -5.676 1.00 0.00 C ATOM 0 H LEU A 20 -7.074 -0.178 -1.173 1.00 0.00 H new ATOM 0 HA LEU A 20 -9.056 1.600 -1.991 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.390 -0.153 -3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.900 -1.035 -3.316 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.885 1.153 -4.265 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.236 2.574 -5.419 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.017 2.603 -3.653 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.918 1.641 -4.671 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -9.165 0.584 -6.522 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.883 -0.452 -5.849 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -9.593 -0.856 -5.569 1.00 0.00 H new ATOM 317 N ALA A 21 -10.171 -1.182 -0.622 1.00 0.00 N ATOM 318 CA ALA A 21 -11.380 -1.821 -0.116 1.00 0.00 C ATOM 319 C ALA A 21 -12.180 -0.857 0.752 1.00 0.00 C ATOM 320 O ALA A 21 -13.397 -0.914 0.789 1.00 0.00 O ATOM 321 CB ALA A 21 -11.044 -3.065 0.673 1.00 0.00 C ATOM 0 H ALA A 21 -9.302 -1.618 -0.312 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.987 -2.106 -0.975 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -11.963 -3.523 1.039 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -10.517 -3.772 0.031 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -10.409 -2.799 1.518 1.00 0.00 H new ATOM 327 N ALA A 22 -11.488 0.042 1.413 1.00 0.00 N ATOM 328 CA ALA A 22 -12.132 1.039 2.256 1.00 0.00 C ATOM 329 C ALA A 22 -12.904 2.022 1.403 1.00 0.00 C ATOM 330 O ALA A 22 -13.912 2.554 1.811 1.00 0.00 O ATOM 331 CB ALA A 22 -11.115 1.762 3.126 1.00 0.00 C ATOM 0 H ALA A 22 -10.471 0.108 1.386 1.00 0.00 H new ATOM 0 HA ALA A 22 -12.830 0.528 2.919 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.625 2.500 3.745 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.606 1.041 3.766 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.384 2.263 2.491 1.00 0.00 H new ATOM 337 N TRP A 23 -12.418 2.264 0.222 1.00 0.00 N ATOM 338 CA TRP A 23 -13.086 3.174 -0.650 1.00 0.00 C ATOM 339 C TRP A 23 -14.119 2.468 -1.520 1.00 0.00 C ATOM 340 O TRP A 23 -15.174 2.984 -1.755 1.00 0.00 O ATOM 341 CB TRP A 23 -12.080 3.955 -1.479 1.00 0.00 C ATOM 342 CG TRP A 23 -12.292 5.427 -1.348 1.00 0.00 C ATOM 343 CD1 TRP A 23 -12.587 6.317 -2.335 1.00 0.00 C ATOM 344 CD2 TRP A 23 -12.281 6.169 -0.126 1.00 0.00 C ATOM 345 NE1 TRP A 23 -12.739 7.573 -1.798 1.00 0.00 N ATOM 346 CE2 TRP A 23 -12.558 7.504 -0.443 1.00 0.00 C ATOM 347 CE3 TRP A 23 -12.057 5.822 1.209 1.00 0.00 C ATOM 348 CZ2 TRP A 23 -12.615 8.500 0.527 1.00 0.00 C ATOM 349 CZ3 TRP A 23 -12.115 6.802 2.169 1.00 0.00 C ATOM 350 CH2 TRP A 23 -12.392 8.130 1.825 1.00 0.00 C ATOM 0 H TRP A 23 -11.567 1.846 -0.155 1.00 0.00 H new ATOM 0 HA TRP A 23 -13.636 3.888 -0.036 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -11.069 3.702 -1.160 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -12.166 3.665 -2.526 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -12.687 6.073 -3.382 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -12.952 8.420 -2.324 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -11.842 4.799 1.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.827 9.526 0.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.944 6.544 3.204 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.431 8.879 2.602 1.00 0.00 H new ATOM 361 N ALA A 24 -13.786 1.298 -1.997 1.00 0.00 N ATOM 362 CA ALA A 24 -14.680 0.524 -2.835 1.00 0.00 C ATOM 363 C ALA A 24 -15.799 -0.149 -2.033 1.00 0.00 C ATOM 364 O ALA A 24 -16.970 0.047 -2.293 1.00 0.00 O ATOM 365 CB ALA A 24 -13.884 -0.507 -3.625 1.00 0.00 C ATOM 0 H ALA A 24 -12.888 0.849 -1.819 1.00 0.00 H new ATOM 0 HA ALA A 24 -15.165 1.214 -3.526 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -14.561 -1.086 -4.253 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -13.152 0.001 -4.253 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.369 -1.175 -2.935 1.00 0.00 H new