USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 182 hydrogens (8 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 NoAdj-H: A 28 DTY HA : A 28 DTY CA : A 5 CYS SG :(H bumps) USER MOD NoAdj-H: A 28 DTY H2 : A 28 DTY N : A 27 SER C :(H bumps) USER MOD NoAdj-H: A 28 DTY H : A 28 DTY N : A 27 SER C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 78:sc= 0.818 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 98:sc= 0.66 USER MOD Single : A 27 SER OG : rot 180:sc= -0.155 USER MOD Single : A 28 DTY OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.879 -0.887 -2.956 1.00 62.34 N ATOM 2 CA GLY A 1 0.868 -0.076 -3.608 1.00 73.11 C ATOM 3 C GLY A 1 1.266 1.383 -3.701 1.00 44.43 C ATOM 4 O GLY A 1 1.074 2.148 -2.756 1.00 34.21 O ATOM 0 H1 GLY A 1 1.559 -1.876 -2.917 1.00 62.34 H new ATOM 0 H2 GLY A 1 2.768 -0.831 -3.493 1.00 62.34 H new ATOM 0 H3 GLY A 1 2.036 -0.536 -1.990 1.00 62.34 H new ATOM 0 HA2 GLY A 1 0.686 -0.464 -4.610 1.00 73.11 H new ATOM 0 HA3 GLY A 1 -0.070 -0.159 -3.059 1.00 73.11 H new ATOM 8 N TRP A 2 1.825 1.770 -4.842 1.00 50.43 N ATOM 9 CA TRP A 2 2.254 3.148 -5.054 1.00 53.33 C ATOM 10 C TRP A 2 1.072 4.107 -4.958 1.00 41.03 C ATOM 11 O TRP A 2 1.239 5.282 -4.631 1.00 54.25 O ATOM 12 CB TRP A 2 2.931 3.289 -6.419 1.00 0.15 C ATOM 13 CG TRP A 2 2.035 2.933 -7.566 1.00 41.01 C ATOM 14 CD1 TRP A 2 1.174 3.765 -8.223 1.00 2.43 C ATOM 15 CD2 TRP A 2 1.911 1.651 -8.190 1.00 70.44 C ATOM 16 NE1 TRP A 2 0.522 3.078 -9.218 1.00 23.44 N ATOM 17 CE2 TRP A 2 0.957 1.779 -9.219 1.00 62.31 C ATOM 18 CE3 TRP A 2 2.514 0.407 -7.982 1.00 40.32 C ATOM 19 CZ2 TRP A 2 0.594 0.710 -10.034 1.00 72.11 C ATOM 20 CZ3 TRP A 2 2.152 -0.653 -8.792 1.00 10.53 C ATOM 21 CH2 TRP A 2 1.200 -0.496 -9.808 1.00 11.12 C ATOM 0 H TRP A 2 1.992 1.150 -5.634 1.00 50.43 H new ATOM 0 HA TRP A 2 2.970 3.404 -4.273 1.00 53.33 H new ATOM 0 HB2 TRP A 2 3.275 4.316 -6.541 1.00 0.15 H new ATOM 0 HB3 TRP A 2 3.815 2.651 -6.446 1.00 0.15 H new ATOM 0 HD1 TRP A 2 1.027 4.810 -7.994 1.00 2.43 H new ATOM 0 HE1 TRP A 2 -0.173 3.471 -9.853 1.00 23.44 H new ATOM 0 HE3 TRP A 2 3.250 0.276 -7.202 1.00 40.32 H new ATOM 0 HZ2 TRP A 2 -0.140 0.828 -10.817 1.00 72.11 H new ATOM 0 HZ3 TRP A 2 2.611 -1.619 -8.639 1.00 10.53 H new ATOM 0 HH2 TRP A 2 0.939 -1.343 -10.425 1.00 11.12 H new ATOM 32 N VAL A 3 -0.122 3.598 -5.245 1.00 11.33 N ATOM 33 CA VAL A 3 -1.332 4.410 -5.189 1.00 71.11 C ATOM 34 C VAL A 3 -1.628 4.858 -3.762 1.00 74.42 C ATOM 35 O VAL A 3 -2.272 5.883 -3.544 1.00 11.43 O ATOM 36 CB VAL A 3 -2.549 3.641 -5.737 1.00 51.44 C ATOM 37 CG1 VAL A 3 -2.313 3.228 -7.182 1.00 52.22 C ATOM 38 CG2 VAL A 3 -2.848 2.428 -4.869 1.00 40.44 C ATOM 0 H VAL A 3 -0.277 2.628 -5.518 1.00 11.33 H new ATOM 0 HA VAL A 3 -1.154 5.287 -5.812 1.00 71.11 H new ATOM 0 HB VAL A 3 -3.416 4.301 -5.710 1.00 51.44 H new ATOM 0 HG11 VAL A 3 -3.183 2.686 -7.552 1.00 52.22 H new ATOM 0 HG12 VAL A 3 -2.152 4.116 -7.793 1.00 52.22 H new ATOM 0 HG13 VAL A 3 -1.434 2.585 -7.238 1.00 52.22 H new ATOM 0 HG21 VAL A 3 -3.711 1.897 -5.271 1.00 40.44 H new ATOM 0 HG22 VAL A 3 -1.984 1.764 -4.862 1.00 40.44 H new ATOM 0 HG23 VAL A 3 -3.064 2.753 -3.851 1.00 40.44 H new ATOM 48 N ALA A 4 -1.154 4.081 -2.794 1.00 4.23 N ATOM 49 CA ALA A 4 -1.365 4.399 -1.387 1.00 13.01 C ATOM 50 C ALA A 4 -0.489 5.568 -0.950 1.00 50.24 C ATOM 51 O ALA A 4 -0.933 6.449 -0.213 1.00 21.32 O ATOM 52 CB ALA A 4 -1.088 3.178 -0.523 1.00 34.15 C ATOM 0 H ALA A 4 -0.621 3.227 -2.958 1.00 4.23 H new ATOM 0 HA ALA A 4 -2.407 4.693 -1.259 1.00 13.01 H new ATOM 0 HB1 ALA A 4 -1.249 3.430 0.525 1.00 34.15 H new ATOM 0 HB2 ALA A 4 -1.760 2.369 -0.810 1.00 34.15 H new ATOM 0 HB3 ALA A 4 -0.055 2.859 -0.665 1.00 34.15 H new ATOM 58 N CYS A 5 0.758 5.571 -1.410 1.00 31.23 N ATOM 59 CA CYS A 5 1.698 6.631 -1.066 1.00 73.00 C ATOM 60 C CYS A 5 1.239 7.970 -1.635 1.00 52.33 C ATOM 61 O CYS A 5 1.139 8.963 -0.914 1.00 30.35 O ATOM 62 CB CYS A 5 3.094 6.293 -1.591 1.00 65.11 C ATOM 63 SG CYS A 5 4.451 7.009 -0.609 1.00 24.22 S ATOM 0 H CYS A 5 1.141 4.851 -2.022 1.00 31.23 H new ATOM 0 HA CYS A 5 1.735 6.711 0.020 1.00 73.00 H new ATOM 0 HB2 CYS A 5 3.209 5.209 -1.614 1.00 65.11 H new ATOM 0 HB3 CYS A 5 3.179 6.645 -2.619 1.00 65.11 H new ATOM 68 N VAL A 6 0.960 7.991 -2.935 1.00 24.51 N ATOM 69 CA VAL A 6 0.511 9.207 -3.602 1.00 34.34 C ATOM 70 C VAL A 6 -0.790 9.718 -2.993 1.00 12.10 C ATOM 71 O VAL A 6 -1.084 10.912 -3.042 1.00 62.23 O ATOM 72 CB VAL A 6 0.303 8.976 -5.110 1.00 73.42 C ATOM 73 CG1 VAL A 6 1.606 8.552 -5.770 1.00 71.32 C ATOM 74 CG2 VAL A 6 -0.785 7.939 -5.345 1.00 74.20 C ATOM 0 H VAL A 6 1.037 7.179 -3.547 1.00 24.51 H new ATOM 0 HA VAL A 6 1.293 9.953 -3.461 1.00 34.34 H new ATOM 0 HB VAL A 6 -0.017 9.914 -5.563 1.00 73.42 H new ATOM 0 HG11 VAL A 6 1.439 8.393 -6.835 1.00 71.32 H new ATOM 0 HG12 VAL A 6 2.354 9.332 -5.632 1.00 71.32 H new ATOM 0 HG13 VAL A 6 1.959 7.626 -5.316 1.00 71.32 H new ATOM 0 HG21 VAL A 6 -0.919 7.788 -6.416 1.00 74.20 H new ATOM 0 HG22 VAL A 6 -0.496 6.997 -4.879 1.00 74.20 H new ATOM 0 HG23 VAL A 6 -1.721 8.288 -4.908 1.00 74.20 H new ATOM 84 N GLY A 7 -1.567 8.805 -2.418 1.00 14.33 N ATOM 85 CA GLY A 7 -2.828 9.183 -1.807 1.00 13.22 C ATOM 86 C GLY A 7 -2.656 10.225 -0.719 1.00 54.13 C ATOM 87 O GLY A 7 -3.602 10.931 -0.372 1.00 15.21 O ATOM 0 H GLY A 7 -1.346 7.811 -2.364 1.00 14.33 H new ATOM 0 HA2 GLY A 7 -3.498 9.571 -2.574 1.00 13.22 H new ATOM 0 HA3 GLY A 7 -3.304 8.297 -1.386 1.00 13.22 H new ATOM 91 N ALA A 8 -1.446 10.320 -0.179 1.00 43.54 N ATOM 92 CA ALA A 8 -1.153 11.284 0.875 1.00 71.33 C ATOM 93 C ALA A 8 -1.209 12.712 0.344 1.00 42.21 C ATOM 94 O ALA A 8 -1.996 13.532 0.819 1.00 60.44 O ATOM 95 CB ALA A 8 0.211 10.999 1.486 1.00 35.34 C ATOM 0 H ALA A 8 -0.652 9.741 -0.454 1.00 43.54 H new ATOM 0 HA ALA A 8 -1.914 11.182 1.649 1.00 71.33 H new ATOM 0 HB1 ALA A 8 0.417 11.726 2.271 1.00 35.34 H new ATOM 0 HB2 ALA A 8 0.217 9.995 1.910 1.00 35.34 H new ATOM 0 HB3 ALA A 8 0.978 11.071 0.714 1.00 35.34 H new ATOM 101 N CYS A 9 -0.368 13.005 -0.643 1.00 12.03 N ATOM 102 CA CYS A 9 -0.320 14.335 -1.238 1.00 13.03 C ATOM 103 C CYS A 9 -1.521 14.566 -2.151 1.00 63.33 C ATOM 104 O CYS A 9 -1.936 15.702 -2.374 1.00 4.33 O ATOM 105 CB CYS A 9 0.978 14.517 -2.027 1.00 54.10 C ATOM 106 SG CYS A 9 1.221 13.289 -3.351 1.00 3.43 S ATOM 0 H CYS A 9 0.290 12.338 -1.047 1.00 12.03 H new ATOM 0 HA CYS A 9 -0.353 15.068 -0.432 1.00 13.03 H new ATOM 0 HB2 CYS A 9 0.987 15.515 -2.465 1.00 54.10 H new ATOM 0 HB3 CYS A 9 1.820 14.464 -1.337 1.00 54.10 H new ATOM 111 N GLY A 10 -2.075 13.478 -2.678 1.00 25.40 N ATOM 112 CA GLY A 10 -3.221 13.582 -3.561 1.00 15.21 C ATOM 113 C GLY A 10 -4.426 14.198 -2.876 1.00 62.34 C ATOM 114 O GLY A 10 -5.195 14.933 -3.497 1.00 62.42 O ATOM 0 H GLY A 10 -1.750 12.526 -2.509 1.00 25.40 H new ATOM 0 HA2 GLY A 10 -2.953 14.184 -4.429 1.00 15.21 H new ATOM 0 HA3 GLY A 10 -3.484 12.590 -3.929 1.00 15.21 H new ATOM 118 N THR A 11 -4.593 13.897 -1.592 1.00 60.43 N ATOM 119 CA THR A 11 -5.714 14.423 -0.824 1.00 23.35 C ATOM 120 C THR A 11 -5.693 15.947 -0.794 1.00 70.31 C ATOM 121 O THR A 11 -6.698 16.597 -1.082 1.00 62.02 O ATOM 122 CB THR A 11 -5.701 13.892 0.623 1.00 52.44 C ATOM 123 OG1 THR A 11 -5.433 12.486 0.626 1.00 30.23 O ATOM 124 CG2 THR A 11 -7.032 14.162 1.309 1.00 5.04 C ATOM 0 H THR A 11 -3.966 13.292 -1.062 1.00 60.43 H new ATOM 0 HA THR A 11 -6.624 14.085 -1.320 1.00 23.35 H new ATOM 0 HB THR A 11 -4.915 14.412 1.171 1.00 52.44 H new ATOM 0 HG1 THR A 11 -4.475 12.335 0.487 1.00 30.23 H new ATOM 0 HG21 THR A 11 -7.000 13.779 2.329 1.00 5.04 H new ATOM 0 HG22 THR A 11 -7.219 15.236 1.330 1.00 5.04 H new ATOM 0 HG23 THR A 11 -7.832 13.665 0.760 1.00 5.04 H new ATOM 132 N VAL A 12 -4.542 16.512 -0.445 1.00 23.35 N ATOM 133 CA VAL A 12 -4.390 17.960 -0.379 1.00 43.33 C ATOM 134 C VAL A 12 -4.357 18.573 -1.775 1.00 74.20 C ATOM 135 O VAL A 12 -4.763 19.719 -1.972 1.00 35.42 O ATOM 136 CB VAL A 12 -3.105 18.357 0.373 1.00 35.41 C ATOM 137 CG1 VAL A 12 -3.036 19.865 0.553 1.00 42.40 C ATOM 138 CG2 VAL A 12 -3.036 17.647 1.717 1.00 5.40 C ATOM 0 H VAL A 12 -3.701 15.988 -0.203 1.00 23.35 H new ATOM 0 HA VAL A 12 -5.254 18.344 0.164 1.00 43.33 H new ATOM 0 HB VAL A 12 -2.245 18.047 -0.221 1.00 35.41 H new ATOM 0 HG11 VAL A 12 -2.122 20.126 1.086 1.00 42.40 H new ATOM 0 HG12 VAL A 12 -3.037 20.348 -0.424 1.00 42.40 H new ATOM 0 HG13 VAL A 12 -3.899 20.203 1.126 1.00 42.40 H new ATOM 0 HG21 VAL A 12 -2.123 17.938 2.236 1.00 5.40 H new ATOM 0 HG22 VAL A 12 -3.900 17.925 2.320 1.00 5.40 H new ATOM 0 HG23 VAL A 12 -3.036 16.568 1.559 1.00 5.40 H new ATOM 148 N CYS A 13 -3.872 17.802 -2.742 1.00 72.14 N ATOM 149 CA CYS A 13 -3.786 18.267 -4.121 1.00 54.33 C ATOM 150 C CYS A 13 -5.149 18.736 -4.623 1.00 11.41 C ATOM 151 O CYS A 13 -5.329 19.907 -4.961 1.00 73.04 O ATOM 152 CB CYS A 13 -3.254 17.154 -5.025 1.00 64.22 C ATOM 153 SG CYS A 13 -2.289 17.751 -6.450 1.00 63.24 S ATOM 0 H CYS A 13 -3.532 16.851 -2.596 1.00 72.14 H new ATOM 0 HA CYS A 13 -3.097 19.111 -4.151 1.00 54.33 H new ATOM 0 HB2 CYS A 13 -2.630 16.486 -4.432 1.00 64.22 H new ATOM 0 HB3 CYS A 13 -4.095 16.564 -5.391 1.00 64.22 H new ATOM 158 N LEU A 14 -6.106 17.816 -4.668 1.00 24.41 N ATOM 159 CA LEU A 14 -7.453 18.134 -5.128 1.00 20.14 C ATOM 160 C LEU A 14 -8.123 19.140 -4.197 1.00 25.22 C ATOM 161 O LEU A 14 -8.836 20.036 -4.646 1.00 14.13 O ATOM 162 CB LEU A 14 -8.297 16.861 -5.214 1.00 55.42 C ATOM 163 CG LEU A 14 -8.919 16.560 -6.578 1.00 63.35 C ATOM 164 CD1 LEU A 14 -9.970 17.601 -6.928 1.00 74.12 C ATOM 165 CD2 LEU A 14 -7.843 16.503 -7.654 1.00 11.44 C ATOM 0 H LEU A 14 -5.974 16.843 -4.391 1.00 24.41 H new ATOM 0 HA LEU A 14 -7.376 18.580 -6.120 1.00 20.14 H new ATOM 0 HB2 LEU A 14 -7.673 16.015 -4.927 1.00 55.42 H new ATOM 0 HB3 LEU A 14 -9.099 16.930 -4.479 1.00 55.42 H new ATOM 0 HG LEU A 14 -9.406 15.586 -6.526 1.00 63.35 H new ATOM 0 HD11 LEU A 14 -10.401 17.370 -7.902 1.00 74.12 H new ATOM 0 HD12 LEU A 14 -10.756 17.593 -6.172 1.00 74.12 H new ATOM 0 HD13 LEU A 14 -9.508 18.588 -6.961 1.00 74.12 H new ATOM 0 HD21 LEU A 14 -8.304 16.288 -8.618 1.00 11.44 H new ATOM 0 HD22 LEU A 14 -7.327 17.462 -7.704 1.00 11.44 H new ATOM 0 HD23 LEU A 14 -7.127 15.718 -7.411 1.00 11.44 H new ATOM 177 N ALA A 15 -7.885 18.986 -2.898 1.00 71.23 N ATOM 178 CA ALA A 15 -8.462 19.883 -1.905 1.00 24.04 C ATOM 179 C ALA A 15 -8.075 21.331 -2.183 1.00 5.53 C ATOM 180 O ALA A 15 -8.860 22.250 -1.949 1.00 31.23 O ATOM 181 CB ALA A 15 -8.020 19.476 -0.507 1.00 31.33 C ATOM 0 H ALA A 15 -7.297 18.249 -2.510 1.00 71.23 H new ATOM 0 HA ALA A 15 -9.547 19.806 -1.968 1.00 24.04 H new ATOM 0 HB1 ALA A 15 -8.458 20.154 0.225 1.00 31.33 H new ATOM 0 HB2 ALA A 15 -8.352 18.458 -0.302 1.00 31.33 H new ATOM 0 HB3 ALA A 15 -6.933 19.524 -0.441 1.00 31.33 H new ATOM 187 N SER A 16 -6.859 21.529 -2.683 1.00 22.24 N ATOM 188 CA SER A 16 -6.366 22.867 -2.988 1.00 61.22 C ATOM 189 C SER A 16 -6.471 23.156 -4.483 1.00 3.14 C ATOM 190 O SER A 16 -5.770 24.019 -5.010 1.00 21.30 O ATOM 191 CB SER A 16 -4.914 23.016 -2.529 1.00 32.30 C ATOM 192 OG SER A 16 -4.847 23.433 -1.176 1.00 55.35 O ATOM 0 H SER A 16 -6.197 20.780 -2.885 1.00 22.24 H new ATOM 0 HA SER A 16 -6.984 23.587 -2.451 1.00 61.22 H new ATOM 0 HB2 SER A 16 -4.393 22.066 -2.646 1.00 32.30 H new ATOM 0 HB3 SER A 16 -4.402 23.741 -3.162 1.00 32.30 H new ATOM 0 HG SER A 16 -3.909 23.519 -0.906 1.00 55.35 H new ATOM 198 N GLY A 17 -7.353 22.427 -5.160 1.00 3.12 N ATOM 199 CA GLY A 17 -7.534 22.619 -6.587 1.00 11.22 C ATOM 200 C GLY A 17 -7.502 21.314 -7.356 1.00 62.43 C ATOM 201 O GLY A 17 -8.526 20.649 -7.508 1.00 41.14 O ATOM 0 H GLY A 17 -7.945 21.707 -4.746 1.00 3.12 H new ATOM 0 HA2 GLY A 17 -8.486 23.119 -6.765 1.00 11.22 H new ATOM 0 HA3 GLY A 17 -6.752 23.278 -6.964 1.00 11.22 H new ATOM 205 N GLY A 18 -6.321 20.945 -7.845 1.00 53.41 N ATOM 206 CA GLY A 18 -6.182 19.713 -8.599 1.00 13.11 C ATOM 207 C GLY A 18 -5.341 19.889 -9.848 1.00 12.04 C ATOM 208 O GLY A 18 -4.832 18.916 -10.404 1.00 5.21 O ATOM 0 H GLY A 18 -5.459 21.478 -7.732 1.00 53.41 H new ATOM 0 HA2 GLY A 18 -5.729 18.951 -7.964 1.00 13.11 H new ATOM 0 HA3 GLY A 18 -7.170 19.348 -8.879 1.00 13.11 H new ATOM 212 N VAL A 19 -5.196 21.134 -10.291 1.00 71.31 N ATOM 213 CA VAL A 19 -4.411 21.434 -11.483 1.00 15.23 C ATOM 214 C VAL A 19 -2.949 21.049 -11.289 1.00 72.34 C ATOM 215 O VAL A 19 -2.238 20.768 -12.253 1.00 22.41 O ATOM 216 CB VAL A 19 -4.493 22.929 -11.846 1.00 72.45 C ATOM 217 CG1 VAL A 19 -5.865 23.267 -12.410 1.00 30.11 C ATOM 218 CG2 VAL A 19 -4.179 23.790 -10.633 1.00 31.04 C ATOM 0 H VAL A 19 -5.612 21.951 -9.843 1.00 71.31 H new ATOM 0 HA VAL A 19 -4.833 20.846 -12.298 1.00 15.23 H new ATOM 0 HB VAL A 19 -3.749 23.140 -12.614 1.00 72.45 H new ATOM 0 HG11 VAL A 19 -5.904 24.327 -12.661 1.00 30.11 H new ATOM 0 HG12 VAL A 19 -6.045 22.675 -13.307 1.00 30.11 H new ATOM 0 HG13 VAL A 19 -6.630 23.041 -11.667 1.00 30.11 H new ATOM 0 HG21 VAL A 19 -4.242 24.843 -10.908 1.00 31.04 H new ATOM 0 HG22 VAL A 19 -4.897 23.579 -9.841 1.00 31.04 H new ATOM 0 HG23 VAL A 19 -3.173 23.567 -10.279 1.00 31.04 H new ATOM 228 N GLY A 20 -2.506 21.037 -10.036 1.00 15.24 N ATOM 229 CA GLY A 20 -1.131 20.684 -9.738 1.00 3.20 C ATOM 230 C GLY A 20 -1.019 19.381 -8.972 1.00 31.00 C ATOM 231 O GLY A 20 -0.027 19.139 -8.284 1.00 31.24 O ATOM 0 H GLY A 20 -3.076 21.266 -9.221 1.00 15.24 H new ATOM 0 HA2 GLY A 20 -0.570 20.604 -10.669 1.00 3.20 H new ATOM 0 HA3 GLY A 20 -0.672 21.484 -9.157 1.00 3.20 H new ATOM 235 N THR A 21 -2.041 18.538 -9.089 1.00 45.02 N ATOM 236 CA THR A 21 -2.055 17.254 -8.400 1.00 64.11 C ATOM 237 C THR A 21 -0.763 16.483 -8.647 1.00 50.04 C ATOM 238 O THR A 21 -0.220 15.857 -7.738 1.00 3.42 O ATOM 239 CB THR A 21 -3.249 16.389 -8.847 1.00 44.53 C ATOM 240 OG1 THR A 21 -4.478 17.038 -8.504 1.00 75.22 O ATOM 241 CG2 THR A 21 -3.195 15.015 -8.197 1.00 53.21 C ATOM 0 H THR A 21 -2.870 18.722 -9.655 1.00 45.02 H new ATOM 0 HA THR A 21 -2.149 17.468 -7.335 1.00 64.11 H new ATOM 0 HB THR A 21 -3.195 16.263 -9.928 1.00 44.53 H new ATOM 0 HG1 THR A 21 -4.827 17.513 -9.287 1.00 75.22 H new ATOM 0 HG21 THR A 21 -4.048 14.422 -8.528 1.00 53.21 H new ATOM 0 HG22 THR A 21 -2.271 14.513 -8.484 1.00 53.21 H new ATOM 0 HG23 THR A 21 -3.227 15.124 -7.113 1.00 53.21 H new ATOM 248 N GLU A 22 -0.277 16.533 -9.884 1.00 4.34 N ATOM 249 CA GLU A 22 0.952 15.839 -10.249 1.00 63.41 C ATOM 250 C GLU A 22 2.136 16.368 -9.445 1.00 22.32 C ATOM 251 O GLU A 22 3.046 15.617 -9.091 1.00 13.12 O ATOM 252 CB GLU A 22 1.227 15.996 -11.746 1.00 65.10 C ATOM 253 CG GLU A 22 2.159 14.935 -12.308 1.00 53.25 C ATOM 254 CD GLU A 22 1.521 13.560 -12.348 1.00 12.14 C ATOM 255 OE1 GLU A 22 0.893 13.226 -13.374 1.00 23.51 O ATOM 256 OE2 GLU A 22 1.650 12.819 -11.351 1.00 34.41 O ATOM 0 H GLU A 22 -0.715 17.046 -10.649 1.00 4.34 H new ATOM 0 HA GLU A 22 0.823 14.781 -10.019 1.00 63.41 H new ATOM 0 HB2 GLU A 22 0.281 15.960 -12.286 1.00 65.10 H new ATOM 0 HB3 GLU A 22 1.660 16.980 -11.926 1.00 65.10 H new ATOM 0 HG2 GLU A 22 2.462 15.220 -13.315 1.00 53.25 H new ATOM 0 HG3 GLU A 22 3.064 14.894 -11.702 1.00 53.25 H new ATOM 263 N PHE A 23 2.118 17.666 -9.160 1.00 72.41 N ATOM 264 CA PHE A 23 3.190 18.297 -8.399 1.00 72.41 C ATOM 265 C PHE A 23 3.111 17.909 -6.925 1.00 44.42 C ATOM 266 O PHE A 23 4.068 17.380 -6.360 1.00 33.01 O ATOM 267 CB PHE A 23 3.118 19.818 -8.543 1.00 5.33 C ATOM 268 CG PHE A 23 4.325 20.529 -7.999 1.00 71.10 C ATOM 269 CD1 PHE A 23 4.436 20.796 -6.644 1.00 61.30 C ATOM 270 CD2 PHE A 23 5.348 20.931 -8.843 1.00 75.33 C ATOM 271 CE1 PHE A 23 5.545 21.449 -6.140 1.00 41.13 C ATOM 272 CE2 PHE A 23 6.459 21.584 -8.345 1.00 70.04 C ATOM 273 CZ PHE A 23 6.557 21.845 -6.993 1.00 24.45 C ATOM 0 H PHE A 23 1.373 18.301 -9.445 1.00 72.41 H new ATOM 0 HA PHE A 23 4.142 17.946 -8.798 1.00 72.41 H new ATOM 0 HB2 PHE A 23 3.002 20.070 -9.597 1.00 5.33 H new ATOM 0 HB3 PHE A 23 2.229 20.182 -8.028 1.00 5.33 H new ATOM 0 HD1 PHE A 23 3.646 20.490 -5.974 1.00 61.30 H new ATOM 0 HD2 PHE A 23 5.276 20.732 -9.902 1.00 75.33 H new ATOM 0 HE1 PHE A 23 5.620 21.649 -5.081 1.00 41.13 H new ATOM 0 HE2 PHE A 23 7.250 21.890 -9.013 1.00 70.04 H new ATOM 0 HZ PHE A 23 7.424 22.358 -6.603 1.00 24.45 H new ATOM 283 N ALA A 24 1.965 18.178 -6.309 1.00 51.22 N ATOM 284 CA ALA A 24 1.760 17.857 -4.902 1.00 41.22 C ATOM 285 C ALA A 24 1.898 16.359 -4.655 1.00 74.44 C ATOM 286 O ALA A 24 2.751 15.923 -3.883 1.00 61.04 O ATOM 287 CB ALA A 24 0.395 18.347 -4.442 1.00 72.35 C ATOM 0 H ALA A 24 1.164 18.618 -6.762 1.00 51.22 H new ATOM 0 HA ALA A 24 2.530 18.366 -4.323 1.00 41.22 H new ATOM 0 HB1 ALA A 24 0.256 18.100 -3.389 1.00 72.35 H new ATOM 0 HB2 ALA A 24 0.333 19.427 -4.573 1.00 72.35 H new ATOM 0 HB3 ALA A 24 -0.383 17.865 -5.034 1.00 72.35 H new ATOM 293 N ALA A 25 1.051 15.575 -5.316 1.00 24.24 N ATOM 294 CA ALA A 25 1.080 14.125 -5.169 1.00 31.05 C ATOM 295 C ALA A 25 2.233 13.515 -5.959 1.00 54.41 C ATOM 296 O ALA A 25 2.020 12.697 -6.853 1.00 61.20 O ATOM 297 CB ALA A 25 -0.245 13.523 -5.614 1.00 43.21 C ATOM 0 H ALA A 25 0.337 15.920 -5.958 1.00 24.24 H new ATOM 0 HA ALA A 25 1.236 13.895 -4.115 1.00 31.05 H new ATOM 0 HB1 ALA A 25 -0.209 12.440 -5.499 1.00 43.21 H new ATOM 0 HB2 ALA A 25 -1.052 13.927 -5.002 1.00 43.21 H new ATOM 0 HB3 ALA A 25 -0.424 13.771 -6.660 1.00 43.21 H new ATOM 302 N ALA A 26 3.453 13.921 -5.624 1.00 62.42 N ATOM 303 CA ALA A 26 4.639 13.413 -6.302 1.00 45.13 C ATOM 304 C ALA A 26 4.769 11.904 -6.127 1.00 33.23 C ATOM 305 O ALA A 26 4.544 11.139 -7.064 1.00 71.34 O ATOM 306 CB ALA A 26 5.885 14.115 -5.783 1.00 43.40 C ATOM 0 H ALA A 26 3.646 14.600 -4.888 1.00 62.42 H new ATOM 0 HA ALA A 26 4.534 13.621 -7.367 1.00 45.13 H new ATOM 0 HB1 ALA A 26 6.763 13.726 -6.298 1.00 43.40 H new ATOM 0 HB2 ALA A 26 5.802 15.186 -5.966 1.00 43.40 H new ATOM 0 HB3 ALA A 26 5.984 13.937 -4.712 1.00 43.40 H new ATOM 312 N SER A 27 5.133 11.482 -4.920 1.00 11.21 N ATOM 313 CA SER A 27 5.296 10.064 -4.623 1.00 25.11 C ATOM 314 C SER A 27 5.763 9.860 -3.184 1.00 55.45 C ATOM 315 O SER A 27 6.746 10.459 -2.748 1.00 14.41 O ATOM 316 CB SER A 27 6.299 9.431 -5.590 1.00 73.01 C ATOM 317 OG SER A 27 6.841 8.237 -5.053 1.00 62.13 O ATOM 0 H SER A 27 5.321 12.102 -4.132 1.00 11.21 H new ATOM 0 HA SER A 27 4.327 9.579 -4.745 1.00 25.11 H new ATOM 0 HB2 SER A 27 5.808 9.217 -6.539 1.00 73.01 H new ATOM 0 HB3 SER A 27 7.103 10.137 -5.799 1.00 73.01 H new ATOM 0 HG SER A 27 7.478 7.851 -5.690 1.00 62.13 H new HETATM 323 N DTY A 28 5.050 9.011 -2.453 1.00 55.21 N HETATM 324 CA DTY A 28 5.390 8.726 -1.064 1.00 61.34 C HETATM 325 C DTY A 28 6.788 8.125 -0.959 1.00 25.11 C HETATM 326 O DTY A 28 7.406 8.143 0.106 1.00 32.52 O HETATM 327 CB DTY A 28 5.306 10.001 -0.224 1.00 42.23 C HETATM 328 CG DTY A 28 5.181 9.741 1.260 1.00 51.40 C HETATM 329 CD1 DTY A 28 6.271 9.901 2.107 1.00 33.33 C HETATM 330 CD2 DTY A 28 3.973 9.338 1.815 1.00 20.23 C HETATM 331 CE1 DTY A 28 6.161 9.665 3.464 1.00 11.21 C HETATM 332 CE2 DTY A 28 3.854 9.099 3.171 1.00 64.34 C HETATM 333 CZ DTY A 28 4.951 9.264 3.991 1.00 70.11 C HETATM 334 OH DTY A 28 4.837 9.028 5.342 1.00 54.12 O HETATM 0 HH DTY A 28 3.919 8.755 5.550 1.00 54.12 H new HETATM 0 HE2 DTY A 28 2.899 8.782 3.590 1.00 64.34 H new HETATM 0 HE1 DTY A 28 7.026 9.795 4.115 1.00 11.21 H new HETATM 0 HD2 DTY A 28 3.104 9.208 1.170 1.00 20.23 H new HETATM 0 HD1 DTY A 28 7.229 10.218 1.694 1.00 33.33 H new HETATM 0 HB3 DTY A 28 6.195 10.605 -0.405 1.00 42.23 H new HETATM 0 HB2 DTY A 28 4.449 10.588 -0.555 1.00 42.23 H new ATOM 343 N PHE A 29 7.282 7.593 -2.072 1.00 21.30 N ATOM 344 CA PHE A 29 8.607 6.984 -2.106 1.00 50.32 C ATOM 345 C PHE A 29 9.695 8.053 -2.161 1.00 31.21 C ATOM 346 O PHE A 29 10.797 7.860 -1.646 1.00 62.23 O ATOM 347 CB PHE A 29 8.732 6.051 -3.312 1.00 52.03 C ATOM 348 CG PHE A 29 8.314 4.638 -3.022 1.00 64.43 C ATOM 349 CD1 PHE A 29 9.057 3.844 -2.163 1.00 4.41 C ATOM 350 CD2 PHE A 29 7.179 4.102 -3.609 1.00 11.43 C ATOM 351 CE1 PHE A 29 8.676 2.543 -1.895 1.00 51.31 C ATOM 352 CE2 PHE A 29 6.792 2.802 -3.344 1.00 41.03 C ATOM 353 CZ PHE A 29 7.541 2.022 -2.485 1.00 62.25 C ATOM 0 H PHE A 29 6.785 7.571 -2.962 1.00 21.30 H new ATOM 0 HA PHE A 29 8.737 6.404 -1.192 1.00 50.32 H new ATOM 0 HB2 PHE A 29 8.124 6.441 -4.128 1.00 52.03 H new ATOM 0 HB3 PHE A 29 9.766 6.052 -3.657 1.00 52.03 H new ATOM 0 HD1 PHE A 29 9.944 4.247 -1.697 1.00 4.41 H new ATOM 0 HD2 PHE A 29 6.590 4.707 -4.282 1.00 11.43 H new ATOM 0 HE1 PHE A 29 9.265 1.934 -1.225 1.00 51.31 H new ATOM 0 HE2 PHE A 29 5.905 2.397 -3.808 1.00 41.03 H new ATOM 0 HZ PHE A 29 7.240 1.006 -2.275 1.00 62.25 H new ATOM 363 N LEU A 30 9.378 9.180 -2.789 1.00 34.34 N ATOM 364 CA LEU A 30 10.327 10.280 -2.912 1.00 43.21 C ATOM 365 C LEU A 30 10.312 11.156 -1.663 1.00 73.41 C ATOM 366 O LEU A 30 9.348 11.879 -1.412 1.00 21.14 O ATOM 367 CB LEU A 30 10.002 11.125 -4.145 1.00 14.10 C ATOM 368 CG LEU A 30 10.081 10.406 -5.492 1.00 21.52 C ATOM 369 CD1 LEU A 30 9.565 11.302 -6.607 1.00 62.40 C ATOM 370 CD2 LEU A 30 11.509 9.964 -5.777 1.00 42.32 C ATOM 0 H LEU A 30 8.471 9.356 -3.221 1.00 34.34 H new ATOM 0 HA LEU A 30 11.325 9.855 -3.023 1.00 43.21 H new ATOM 0 HB2 LEU A 30 8.996 11.528 -4.029 1.00 14.10 H new ATOM 0 HB3 LEU A 30 10.685 11.974 -4.169 1.00 14.10 H new ATOM 0 HG LEU A 30 9.449 9.519 -5.446 1.00 21.52 H new ATOM 0 HD11 LEU A 30 9.629 10.773 -7.558 1.00 62.40 H new ATOM 0 HD12 LEU A 30 8.527 11.568 -6.409 1.00 62.40 H new ATOM 0 HD13 LEU A 30 10.169 12.208 -6.654 1.00 62.40 H new ATOM 0 HD21 LEU A 30 11.547 9.454 -6.740 1.00 42.32 H new ATOM 0 HD22 LEU A 30 12.162 10.837 -5.803 1.00 42.32 H new ATOM 0 HD23 LEU A 30 11.843 9.284 -4.993 1.00 42.32 H new TER 382 LEU A 30