USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=4 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 7 ASN : amide:sc= -0.0485 K(o=-2.2,f=-4.1) USER MOD Set 1.2: A 8 MET CE :methyl 145:sc= -2.18! (180deg=-3.99!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 80:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -13.276 -0.726 -1.408 1.00 0.00 N ATOM 64 CA LEU A 4 -13.761 0.617 -1.578 1.00 0.00 C ATOM 65 C LEU A 4 -12.639 1.375 -2.238 1.00 0.00 C ATOM 66 O LEU A 4 -11.514 0.849 -2.306 1.00 0.00 O ATOM 67 CB LEU A 4 -14.071 1.217 -0.187 1.00 0.00 C ATOM 68 CG LEU A 4 -14.756 2.584 -0.137 1.00 0.00 C ATOM 69 CD1 LEU A 4 -16.161 2.511 -0.720 1.00 0.00 C ATOM 70 CD2 LEU A 4 -14.799 3.100 1.286 1.00 0.00 C ATOM 0 HA LEU A 4 -14.671 0.661 -2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -14.699 0.508 0.351 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -13.132 1.292 0.362 1.00 0.00 H new ATOM 0 HG LEU A 4 -14.174 3.279 -0.743 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -16.626 3.496 -0.673 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -16.107 2.185 -1.759 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -16.756 1.800 -0.147 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -15.289 4.073 1.305 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -15.356 2.401 1.910 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.783 3.198 1.668 1.00 0.00 H new ATOM 82 N ALA A 5 -12.914 2.556 -2.734 1.00 0.00 N ATOM 83 CA ALA A 5 -11.895 3.393 -3.342 1.00 0.00 C ATOM 84 C ALA A 5 -10.835 3.769 -2.317 1.00 0.00 C ATOM 85 O ALA A 5 -9.648 3.877 -2.619 1.00 0.00 O ATOM 86 CB ALA A 5 -12.517 4.623 -3.956 1.00 0.00 C ATOM 0 H ALA A 5 -13.847 2.969 -2.730 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.410 2.828 -4.138 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -11.738 5.238 -4.407 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -13.233 4.325 -4.722 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -13.030 5.196 -3.183 1.00 0.00 H new ATOM 92 N TYR A 6 -11.273 3.948 -1.101 1.00 0.00 N ATOM 93 CA TYR A 6 -10.365 4.233 -0.007 1.00 0.00 C ATOM 94 C TYR A 6 -9.709 2.980 0.509 1.00 0.00 C ATOM 95 O TYR A 6 -8.730 3.035 1.229 1.00 0.00 O ATOM 96 CB TYR A 6 -11.041 5.004 1.109 1.00 0.00 C ATOM 97 CG TYR A 6 -11.303 6.430 0.738 1.00 0.00 C ATOM 98 CD1 TYR A 6 -10.336 7.391 0.958 1.00 0.00 C ATOM 99 CD2 TYR A 6 -12.497 6.817 0.155 1.00 0.00 C ATOM 100 CE1 TYR A 6 -10.544 8.698 0.611 1.00 0.00 C ATOM 101 CE2 TYR A 6 -12.718 8.128 -0.195 1.00 0.00 C ATOM 102 CZ TYR A 6 -11.735 9.067 0.035 1.00 0.00 C ATOM 103 OH TYR A 6 -11.944 10.369 -0.320 1.00 0.00 O ATOM 0 H TYR A 6 -12.257 3.903 -0.835 1.00 0.00 H new ATOM 0 HA TYR A 6 -9.580 4.874 -0.407 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -11.983 4.518 1.364 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -10.415 4.972 2.000 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -9.399 7.106 1.412 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -13.265 6.080 -0.027 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -9.776 9.436 0.789 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -13.655 8.420 -0.647 1.00 0.00 H new ATOM 0 HH TYR A 6 -12.836 10.461 -0.715 1.00 0.00 H new ATOM 113 N ASN A 7 -10.266 1.860 0.179 1.00 0.00 N ATOM 114 CA ASN A 7 -9.650 0.617 0.543 1.00 0.00 C ATOM 115 C ASN A 7 -8.497 0.336 -0.391 1.00 0.00 C ATOM 116 O ASN A 7 -7.358 0.269 0.012 1.00 0.00 O ATOM 117 CB ASN A 7 -10.628 -0.556 0.536 1.00 0.00 C ATOM 118 CG ASN A 7 -9.966 -1.842 1.010 1.00 0.00 C ATOM 119 OD1 ASN A 7 -9.381 -2.581 0.226 1.00 0.00 O ATOM 120 ND2 ASN A 7 -10.095 -2.128 2.278 1.00 0.00 N ATOM 0 H ASN A 7 -11.141 1.776 -0.339 1.00 0.00 H new ATOM 0 HA ASN A 7 -9.292 0.719 1.567 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.478 -0.326 1.179 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -11.019 -0.698 -0.471 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.701 -2.993 2.648 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.589 -1.486 2.898 1.00 0.00 H new ATOM 127 N MET A 8 -8.811 0.219 -1.660 1.00 0.00 N ATOM 128 CA MET A 8 -7.816 -0.125 -2.650 1.00 0.00 C ATOM 129 C MET A 8 -6.913 1.034 -3.008 1.00 0.00 C ATOM 130 O MET A 8 -5.738 0.983 -2.737 1.00 0.00 O ATOM 131 CB MET A 8 -8.442 -0.768 -3.889 1.00 0.00 C ATOM 132 CG MET A 8 -9.064 -2.160 -3.669 1.00 0.00 C ATOM 133 SD MET A 8 -7.876 -3.556 -3.613 1.00 0.00 S ATOM 134 CE MET A 8 -6.908 -3.272 -2.114 1.00 0.00 C ATOM 0 H MET A 8 -9.750 0.357 -2.033 1.00 0.00 H new ATOM 0 HA MET A 8 -7.174 -0.874 -2.186 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.214 -0.101 -4.273 1.00 0.00 H new ATOM 0 HB3 MET A 8 -7.677 -0.849 -4.661 1.00 0.00 H new ATOM 0 HG2 MET A 8 -9.624 -2.145 -2.734 1.00 0.00 H new ATOM 0 HG3 MET A 8 -9.782 -2.348 -4.467 1.00 0.00 H new ATOM 0 HE1 MET A 8 -6.655 -4.229 -1.658 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.993 -2.738 -2.368 1.00 0.00 H new ATOM 0 HE3 MET A 8 -7.492 -2.678 -1.411 1.00 0.00 H new ATOM 144 N GLY A 9 -7.482 2.097 -3.549 1.00 0.00 N ATOM 145 CA GLY A 9 -6.691 3.230 -4.013 1.00 0.00 C ATOM 146 C GLY A 9 -5.903 3.927 -2.922 1.00 0.00 C ATOM 147 O GLY A 9 -4.710 4.212 -3.090 1.00 0.00 O ATOM 0 H GLY A 9 -8.488 2.202 -3.679 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.999 2.885 -4.781 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.356 3.954 -4.484 1.00 0.00 H new ATOM 151 N HIS A 10 -6.552 4.187 -1.807 1.00 0.00 N ATOM 152 CA HIS A 10 -5.910 4.877 -0.694 1.00 0.00 C ATOM 153 C HIS A 10 -4.788 4.021 -0.090 1.00 0.00 C ATOM 154 O HIS A 10 -3.689 4.526 0.175 1.00 0.00 O ATOM 155 CB HIS A 10 -6.956 5.270 0.340 1.00 0.00 C ATOM 156 CG HIS A 10 -6.424 6.051 1.484 1.00 0.00 C ATOM 157 ND1 HIS A 10 -5.616 7.136 1.338 1.00 0.00 N ATOM 158 CD2 HIS A 10 -6.565 5.865 2.815 1.00 0.00 C ATOM 159 CE1 HIS A 10 -5.284 7.569 2.530 1.00 0.00 C ATOM 160 NE2 HIS A 10 -5.830 6.837 3.481 1.00 0.00 N ATOM 0 H HIS A 10 -7.526 3.933 -1.641 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.441 5.791 -1.060 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.734 5.854 -0.152 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.429 4.366 0.722 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.152 5.089 3.283 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.643 8.419 2.711 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.733 6.958 4.489 1.00 0.00 H new ATOM 168 N TYR A 11 -5.036 2.730 0.082 1.00 0.00 N ATOM 169 CA TYR A 11 -4.005 1.848 0.599 1.00 0.00 C ATOM 170 C TYR A 11 -2.929 1.563 -0.400 1.00 0.00 C ATOM 171 O TYR A 11 -1.781 1.440 -0.019 1.00 0.00 O ATOM 172 CB TYR A 11 -4.551 0.562 1.176 1.00 0.00 C ATOM 173 CG TYR A 11 -5.061 0.714 2.575 1.00 0.00 C ATOM 174 CD1 TYR A 11 -4.168 0.697 3.622 1.00 0.00 C ATOM 175 CD2 TYR A 11 -6.408 0.869 2.857 1.00 0.00 C ATOM 176 CE1 TYR A 11 -4.580 0.827 4.913 1.00 0.00 C ATOM 177 CE2 TYR A 11 -6.843 1.002 4.157 1.00 0.00 C ATOM 178 CZ TYR A 11 -5.929 0.979 5.184 1.00 0.00 C ATOM 179 OH TYR A 11 -6.359 1.111 6.480 1.00 0.00 O ATOM 0 H TYR A 11 -5.927 2.278 -0.125 1.00 0.00 H new ATOM 0 HA TYR A 11 -3.554 2.404 1.421 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.358 0.199 0.539 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -3.768 -0.196 1.162 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.115 0.578 3.414 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.125 0.886 2.049 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.861 0.812 5.719 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.895 1.124 4.368 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.334 1.209 6.493 1.00 0.00 H new ATOM 189 N ALA A 12 -3.288 1.466 -1.672 1.00 0.00 N ATOM 190 CA ALA A 12 -2.309 1.243 -2.723 1.00 0.00 C ATOM 191 C ALA A 12 -1.302 2.366 -2.724 1.00 0.00 C ATOM 192 O ALA A 12 -0.108 2.129 -2.827 1.00 0.00 O ATOM 193 CB ALA A 12 -2.973 1.120 -4.087 1.00 0.00 C ATOM 0 H ALA A 12 -4.251 1.538 -2.000 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.799 0.301 -2.523 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.211 0.954 -4.849 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.668 0.280 -4.079 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.516 2.038 -4.311 1.00 0.00 H new ATOM 199 N GLY A 13 -1.791 3.588 -2.557 1.00 0.00 N ATOM 200 CA GLY A 13 -0.913 4.731 -2.488 1.00 0.00 C ATOM 201 C GLY A 13 0.014 4.653 -1.287 1.00 0.00 C ATOM 202 O GLY A 13 1.228 4.791 -1.422 1.00 0.00 O ATOM 0 H GLY A 13 -2.784 3.804 -2.468 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.321 4.792 -3.401 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.507 5.643 -2.431 1.00 0.00 H new ATOM 206 N LYS A 14 -0.551 4.347 -0.129 1.00 0.00 N ATOM 207 CA LYS A 14 0.216 4.282 1.115 1.00 0.00 C ATOM 208 C LYS A 14 1.186 3.129 1.139 1.00 0.00 C ATOM 209 O LYS A 14 2.318 3.273 1.598 1.00 0.00 O ATOM 210 CB LYS A 14 -0.699 4.276 2.349 1.00 0.00 C ATOM 211 CG LYS A 14 -0.983 5.665 2.916 1.00 0.00 C ATOM 212 CD LYS A 14 -1.552 6.609 1.875 1.00 0.00 C ATOM 213 CE LYS A 14 -1.603 8.023 2.399 1.00 0.00 C ATOM 214 NZ LYS A 14 -2.062 8.973 1.374 1.00 0.00 N ATOM 0 H LYS A 14 -1.543 4.138 -0.020 1.00 0.00 H new ATOM 0 HA LYS A 14 0.814 5.192 1.154 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.644 3.802 2.086 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.241 3.664 3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.684 5.579 3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.062 6.085 3.319 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.941 6.573 0.973 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.554 6.285 1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.271 8.067 3.259 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.613 8.316 2.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.083 9.933 1.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.411 8.950 0.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.017 8.709 1.059 1.00 0.00 H new ATOM 228 N ALA A 15 0.774 2.010 0.618 1.00 0.00 N ATOM 229 CA ALA A 15 1.623 0.852 0.584 1.00 0.00 C ATOM 230 C ALA A 15 2.722 1.015 -0.447 1.00 0.00 C ATOM 231 O ALA A 15 3.816 0.522 -0.263 1.00 0.00 O ATOM 232 CB ALA A 15 0.824 -0.410 0.355 1.00 0.00 C ATOM 0 H ALA A 15 -0.150 1.873 0.208 1.00 0.00 H new ATOM 0 HA ALA A 15 2.100 0.757 1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.496 -1.268 0.335 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.101 -0.534 1.161 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.297 -0.339 -0.597 1.00 0.00 H new ATOM 238 N THR A 16 2.442 1.710 -1.513 1.00 0.00 N ATOM 239 CA THR A 16 3.453 1.949 -2.512 1.00 0.00 C ATOM 240 C THR A 16 4.453 3.023 -2.057 1.00 0.00 C ATOM 241 O THR A 16 5.646 2.931 -2.334 1.00 0.00 O ATOM 242 CB THR A 16 2.849 2.295 -3.885 1.00 0.00 C ATOM 243 OG1 THR A 16 1.946 1.255 -4.243 1.00 0.00 O ATOM 244 CG2 THR A 16 3.935 2.358 -4.942 1.00 0.00 C ATOM 0 H THR A 16 1.530 2.120 -1.715 1.00 0.00 H new ATOM 0 HA THR A 16 4.000 1.014 -2.632 1.00 0.00 H new ATOM 0 HB THR A 16 2.348 3.261 -3.825 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.096 1.384 -3.774 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.490 2.604 -5.906 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.662 3.124 -4.672 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.435 1.391 -5.009 1.00 0.00 H new ATOM 252 N ILE A 17 3.984 4.042 -1.366 1.00 0.00 N ATOM 253 CA ILE A 17 4.908 5.045 -0.902 1.00 0.00 C ATOM 254 C ILE A 17 5.698 4.555 0.331 1.00 0.00 C ATOM 255 O ILE A 17 6.911 4.563 0.322 1.00 0.00 O ATOM 256 CB ILE A 17 4.242 6.462 -0.680 1.00 0.00 C ATOM 257 CG1 ILE A 17 5.294 7.540 -0.409 1.00 0.00 C ATOM 258 CG2 ILE A 17 3.177 6.465 0.406 1.00 0.00 C ATOM 259 CD1 ILE A 17 6.195 7.808 -1.589 1.00 0.00 C ATOM 0 H ILE A 17 3.005 4.192 -1.122 1.00 0.00 H new ATOM 0 HA ILE A 17 5.627 5.198 -1.707 1.00 0.00 H new ATOM 0 HB ILE A 17 3.733 6.698 -1.615 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.791 8.465 -0.128 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.903 7.237 0.442 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.762 7.468 0.506 1.00 0.00 H new ATOM 0 HG22 ILE A 17 2.383 5.768 0.138 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.622 6.161 1.353 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.916 8.582 -1.328 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.725 6.894 -1.857 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.596 8.142 -2.436 1.00 0.00 H new ATOM 271 N PHE A 18 5.001 4.129 1.365 1.00 0.00 N ATOM 272 CA PHE A 18 5.640 3.654 2.583 1.00 0.00 C ATOM 273 C PHE A 18 6.167 2.236 2.489 1.00 0.00 C ATOM 274 O PHE A 18 7.359 1.999 2.642 1.00 0.00 O ATOM 275 CB PHE A 18 4.735 3.820 3.785 1.00 0.00 C ATOM 276 CG PHE A 18 4.404 5.244 4.057 1.00 0.00 C ATOM 277 CD1 PHE A 18 5.411 6.136 4.337 1.00 0.00 C ATOM 278 CD2 PHE A 18 3.096 5.683 4.055 1.00 0.00 C ATOM 279 CE1 PHE A 18 5.128 7.455 4.615 1.00 0.00 C ATOM 280 CE2 PHE A 18 2.797 7.005 4.327 1.00 0.00 C ATOM 281 CZ PHE A 18 3.816 7.891 4.610 1.00 0.00 C ATOM 0 H PHE A 18 3.982 4.101 1.389 1.00 0.00 H new ATOM 0 HA PHE A 18 6.516 4.289 2.716 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.814 3.261 3.622 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.218 3.389 4.662 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.437 5.799 4.339 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.298 4.988 3.839 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.928 8.146 4.836 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.771 7.342 4.318 1.00 0.00 H new ATOM 0 HZ PHE A 18 3.589 8.924 4.827 1.00 0.00 H new ATOM 291 N GLY A 19 5.257 1.302 2.250 1.00 0.00 N ATOM 292 CA GLY A 19 5.588 -0.115 2.227 1.00 0.00 C ATOM 293 C GLY A 19 6.652 -0.455 1.224 1.00 0.00 C ATOM 294 O GLY A 19 7.659 -1.083 1.558 1.00 0.00 O ATOM 0 H GLY A 19 4.274 1.504 2.068 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.921 -0.420 3.219 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.689 -0.688 2.002 1.00 0.00 H new ATOM 298 N LEU A 20 6.436 -0.041 0.001 1.00 0.00 N ATOM 299 CA LEU A 20 7.365 -0.294 -1.068 1.00 0.00 C ATOM 300 C LEU A 20 8.725 0.356 -0.796 1.00 0.00 C ATOM 301 O LEU A 20 9.740 -0.157 -1.238 1.00 0.00 O ATOM 302 CB LEU A 20 6.832 0.167 -2.403 1.00 0.00 C ATOM 303 CG LEU A 20 7.168 -0.732 -3.570 1.00 0.00 C ATOM 304 CD1 LEU A 20 6.248 -1.932 -3.573 1.00 0.00 C ATOM 305 CD2 LEU A 20 7.105 0.016 -4.878 1.00 0.00 C ATOM 0 H LEU A 20 5.607 0.483 -0.281 1.00 0.00 H new ATOM 0 HA LEU A 20 7.497 -1.375 -1.111 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.748 0.256 -2.333 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.222 1.164 -2.608 1.00 0.00 H new ATOM 0 HG LEU A 20 8.194 -1.082 -3.456 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.494 -2.577 -4.416 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.371 -2.487 -2.643 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.214 -1.598 -3.662 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.352 -0.660 -5.696 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.099 0.410 -5.024 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.818 0.840 -4.861 1.00 0.00 H new ATOM 317 N ALA A 21 8.745 1.487 -0.060 1.00 0.00 N ATOM 318 CA ALA A 21 9.995 2.168 0.278 1.00 0.00 C ATOM 319 C ALA A 21 10.909 1.255 1.087 1.00 0.00 C ATOM 320 O ALA A 21 12.121 1.346 0.995 1.00 0.00 O ATOM 321 CB ALA A 21 9.732 3.451 1.043 1.00 0.00 C ATOM 0 H ALA A 21 7.908 1.940 0.307 1.00 0.00 H new ATOM 0 HA ALA A 21 10.493 2.422 -0.658 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.680 3.934 1.280 1.00 0.00 H new ATOM 0 HB2 ALA A 21 9.126 4.121 0.433 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.201 3.221 1.967 1.00 0.00 H new ATOM 327 N ALA A 22 10.322 0.356 1.847 1.00 0.00 N ATOM 328 CA ALA A 22 11.083 -0.594 2.628 1.00 0.00 C ATOM 329 C ALA A 22 11.752 -1.621 1.726 1.00 0.00 C ATOM 330 O ALA A 22 12.811 -2.130 2.031 1.00 0.00 O ATOM 331 CB ALA A 22 10.209 -1.268 3.668 1.00 0.00 C ATOM 0 H ALA A 22 9.311 0.263 1.941 1.00 0.00 H new ATOM 0 HA ALA A 22 11.865 -0.048 3.155 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.806 -1.977 4.241 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.796 -0.515 4.340 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.395 -1.797 3.172 1.00 0.00 H new ATOM 337 N TRP A 23 11.126 -1.931 0.629 1.00 0.00 N ATOM 338 CA TRP A 23 11.691 -2.911 -0.256 1.00 0.00 C ATOM 339 C TRP A 23 12.594 -2.274 -1.300 1.00 0.00 C ATOM 340 O TRP A 23 13.611 -2.818 -1.663 1.00 0.00 O ATOM 341 CB TRP A 23 10.611 -3.739 -0.906 1.00 0.00 C ATOM 342 CG TRP A 23 11.006 -5.168 -0.989 1.00 0.00 C ATOM 343 CD1 TRP A 23 11.042 -5.948 -2.093 1.00 0.00 C ATOM 344 CD2 TRP A 23 11.480 -5.973 0.095 1.00 0.00 C ATOM 345 NE1 TRP A 23 11.479 -7.201 -1.769 1.00 0.00 N ATOM 346 CE2 TRP A 23 11.764 -7.240 -0.426 1.00 0.00 C ATOM 347 CE3 TRP A 23 11.686 -5.735 1.463 1.00 0.00 C ATOM 348 CZ2 TRP A 23 12.245 -8.275 0.366 1.00 0.00 C ATOM 349 CZ3 TRP A 23 12.167 -6.752 2.249 1.00 0.00 C ATOM 350 CH2 TRP A 23 12.446 -8.014 1.696 1.00 0.00 C ATOM 0 H TRP A 23 10.239 -1.528 0.327 1.00 0.00 H new ATOM 0 HA TRP A 23 12.311 -3.575 0.347 1.00 0.00 H new ATOM 0 HB2 TRP A 23 9.686 -3.647 -0.336 1.00 0.00 H new ATOM 0 HB3 TRP A 23 10.408 -3.356 -1.906 1.00 0.00 H new ATOM 0 HD1 TRP A 23 10.765 -5.627 -3.086 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.578 -7.981 -2.419 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.469 -4.767 1.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 12.453 -9.249 -0.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 12.333 -6.581 3.302 1.00 0.00 H new ATOM 0 HH2 TRP A 23 12.828 -8.797 2.335 1.00 0.00 H new ATOM 361 N ALA A 24 12.170 -1.153 -1.814 1.00 0.00 N ATOM 362 CA ALA A 24 12.931 -0.436 -2.810 1.00 0.00 C ATOM 363 C ALA A 24 14.108 0.321 -2.193 1.00 0.00 C ATOM 364 O ALA A 24 15.249 0.084 -2.519 1.00 0.00 O ATOM 365 CB ALA A 24 12.013 0.513 -3.571 1.00 0.00 C ATOM 0 H ALA A 24 11.289 -0.708 -1.558 1.00 0.00 H new ATOM 0 HA ALA A 24 13.352 -1.163 -3.505 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.590 1.053 -4.322 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.224 -0.058 -4.061 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.567 1.224 -2.875 1.00 0.00 H new