USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 191 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 158:sc= 0.233 (180deg=0.0314) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0203 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -129:sc= -0.333 USER MOD Single : A 13 ASN :FLIP amide:sc= 0.0269 F(o=-5.5!,f=0.027) USER MOD Single : A 16 THR OG1 : rot -103:sc= 1.23 USER MOD Single : A 24 THR OG1 : rot 112:sc= -1.22 USER MOD Single : A 26 ASN :FLIP amide:sc= -0.105 F(o=-2.3!,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.556 3.084 -2.805 1.00 0.00 N ATOM 2 CA CYS A 1 5.441 1.656 -3.055 1.00 0.00 C ATOM 3 C CYS A 1 4.931 1.461 -4.471 1.00 0.00 C ATOM 4 O CYS A 1 5.544 0.778 -5.286 1.00 0.00 O ATOM 5 CB CYS A 1 4.487 0.990 -2.051 1.00 0.00 C ATOM 6 SG CYS A 1 4.861 1.332 -0.298 1.00 0.00 S ATOM 0 H3 CYS A 1 5.536 3.260 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 1 6.418 1.188 -2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.470 1.321 -2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.510 -0.088 -2.209 1.00 0.00 H new ATOM 11 N GLY A 2 3.812 2.108 -4.762 1.00 0.00 N ATOM 12 CA GLY A 2 3.228 2.033 -6.085 1.00 0.00 C ATOM 13 C GLY A 2 2.393 0.786 -6.284 1.00 0.00 C ATOM 14 O GLY A 2 1.772 0.613 -7.331 1.00 0.00 O ATOM 0 H GLY A 2 3.295 2.687 -4.100 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.607 2.912 -6.254 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.023 2.056 -6.831 1.00 0.00 H new ATOM 18 N GLU A 3 2.378 -0.086 -5.287 1.00 0.00 N ATOM 19 CA GLU A 3 1.611 -1.319 -5.389 1.00 0.00 C ATOM 20 C GLU A 3 0.183 -1.138 -4.922 1.00 0.00 C ATOM 21 O GLU A 3 -0.147 -0.212 -4.172 1.00 0.00 O ATOM 22 CB GLU A 3 2.237 -2.455 -4.594 1.00 0.00 C ATOM 23 CG GLU A 3 3.593 -2.888 -5.104 1.00 0.00 C ATOM 24 CD GLU A 3 4.719 -2.322 -4.273 1.00 0.00 C ATOM 25 OE1 GLU A 3 4.428 -1.564 -3.327 1.00 0.00 O ATOM 26 OE2 GLU A 3 5.890 -2.651 -4.549 1.00 0.00 O ATOM 0 H GLU A 3 2.881 0.034 -4.408 1.00 0.00 H new ATOM 0 HA GLU A 3 1.617 -1.577 -6.448 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.333 -2.146 -3.553 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.563 -3.312 -4.611 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.651 -3.976 -5.099 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.710 -2.567 -6.139 1.00 0.00 H new ATOM 33 N THR A 4 -0.651 -2.050 -5.375 1.00 0.00 N ATOM 34 CA THR A 4 -2.060 -2.057 -5.039 1.00 0.00 C ATOM 35 C THR A 4 -2.383 -3.226 -4.117 1.00 0.00 C ATOM 36 O THR A 4 -1.749 -4.279 -4.190 1.00 0.00 O ATOM 37 CB THR A 4 -2.929 -2.146 -6.305 1.00 0.00 C ATOM 38 OG1 THR A 4 -2.487 -3.238 -7.123 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.867 -0.850 -7.102 1.00 0.00 C ATOM 0 H THR A 4 -0.369 -2.813 -5.991 1.00 0.00 H new ATOM 0 HA THR A 4 -2.283 -1.122 -4.526 1.00 0.00 H new ATOM 0 HB THR A 4 -3.962 -2.313 -5.999 1.00 0.00 H new ATOM 0 HG1 THR A 4 -3.045 -3.291 -7.927 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.490 -0.940 -7.992 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.230 -0.027 -6.487 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.837 -0.654 -7.399 1.00 0.00 H new ATOM 47 N CYS A 5 -3.359 -3.034 -3.249 1.00 0.00 N ATOM 48 CA CYS A 5 -3.754 -4.065 -2.304 1.00 0.00 C ATOM 49 C CYS A 5 -5.267 -4.191 -2.225 1.00 0.00 C ATOM 50 O CYS A 5 -5.866 -3.899 -1.198 1.00 0.00 O ATOM 51 CB CYS A 5 -3.183 -3.746 -0.925 1.00 0.00 C ATOM 52 SG CYS A 5 -3.446 -2.021 -0.411 1.00 0.00 S ATOM 0 H CYS A 5 -3.896 -2.170 -3.178 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.356 -5.018 -2.652 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.639 -4.409 -0.190 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.114 -3.957 -0.926 1.00 0.00 H new ATOM 57 N PHE A 6 -5.882 -4.637 -3.311 1.00 0.00 N ATOM 58 CA PHE A 6 -7.332 -4.810 -3.354 1.00 0.00 C ATOM 59 C PHE A 6 -7.794 -5.769 -2.261 1.00 0.00 C ATOM 60 O PHE A 6 -8.906 -5.658 -1.752 1.00 0.00 O ATOM 61 CB PHE A 6 -7.785 -5.325 -4.720 1.00 0.00 C ATOM 62 CG PHE A 6 -7.644 -4.324 -5.836 1.00 0.00 C ATOM 63 CD1 PHE A 6 -6.401 -3.829 -6.199 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.762 -3.884 -6.527 1.00 0.00 C ATOM 65 CE1 PHE A 6 -6.278 -2.913 -7.227 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.644 -2.968 -7.555 1.00 0.00 C ATOM 67 CZ PHE A 6 -7.400 -2.482 -7.905 1.00 0.00 C ATOM 0 H PHE A 6 -5.402 -4.886 -4.176 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.785 -3.834 -3.184 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.207 -6.215 -4.970 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.829 -5.632 -4.652 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.519 -4.163 -5.673 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.738 -4.262 -6.259 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.304 -2.535 -7.500 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.524 -2.633 -8.084 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.305 -1.766 -8.708 1.00 0.00 H new ATOM 77 N THR A 7 -6.934 -6.707 -1.904 1.00 0.00 N ATOM 78 CA THR A 7 -7.253 -7.682 -0.875 1.00 0.00 C ATOM 79 C THR A 7 -6.862 -7.169 0.518 1.00 0.00 C ATOM 80 O THR A 7 -6.892 -7.913 1.498 1.00 0.00 O ATOM 81 CB THR A 7 -6.531 -9.009 -1.159 1.00 0.00 C ATOM 82 OG1 THR A 7 -6.474 -9.230 -2.576 1.00 0.00 O ATOM 83 CG2 THR A 7 -7.256 -10.168 -0.495 1.00 0.00 C ATOM 0 H THR A 7 -6.006 -6.814 -2.313 1.00 0.00 H new ATOM 0 HA THR A 7 -8.331 -7.844 -0.892 1.00 0.00 H new ATOM 0 HB THR A 7 -5.522 -8.950 -0.752 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.012 -10.075 -2.757 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.728 -11.098 -0.709 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.287 -10.008 0.583 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.273 -10.231 -0.882 1.00 0.00 H new ATOM 91 N GLY A 8 -6.499 -5.891 0.598 1.00 0.00 N ATOM 92 CA GLY A 8 -6.115 -5.301 1.869 1.00 0.00 C ATOM 93 C GLY A 8 -4.843 -5.907 2.421 1.00 0.00 C ATOM 94 O GLY A 8 -4.677 -6.047 3.630 1.00 0.00 O ATOM 0 H GLY A 8 -6.464 -5.253 -0.197 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.978 -4.227 1.742 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.922 -5.437 2.589 1.00 0.00 H new ATOM 98 N THR A 9 -3.949 -6.267 1.521 1.00 0.00 N ATOM 99 CA THR A 9 -2.681 -6.868 1.884 1.00 0.00 C ATOM 100 C THR A 9 -1.627 -6.507 0.850 1.00 0.00 C ATOM 101 O THR A 9 -1.880 -6.573 -0.352 1.00 0.00 O ATOM 102 CB THR A 9 -2.804 -8.402 1.983 1.00 0.00 C ATOM 103 OG1 THR A 9 -3.904 -8.853 1.178 1.00 0.00 O ATOM 104 CG2 THR A 9 -3.006 -8.845 3.425 1.00 0.00 C ATOM 0 H THR A 9 -4.082 -6.151 0.516 1.00 0.00 H new ATOM 0 HA THR A 9 -2.387 -6.482 2.860 1.00 0.00 H new ATOM 0 HB THR A 9 -1.877 -8.843 1.618 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.978 -9.828 1.242 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.089 -9.931 3.464 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.155 -8.525 4.027 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.918 -8.397 3.819 1.00 0.00 H new ATOM 112 N CYS A 10 -0.456 -6.105 1.313 1.00 0.00 N ATOM 113 CA CYS A 10 0.611 -5.725 0.409 1.00 0.00 C ATOM 114 C CYS A 10 1.541 -6.887 0.186 1.00 0.00 C ATOM 115 O CYS A 10 1.810 -7.680 1.088 1.00 0.00 O ATOM 116 CB CYS A 10 1.383 -4.520 0.933 1.00 0.00 C ATOM 117 SG CYS A 10 2.014 -3.451 -0.396 1.00 0.00 S ATOM 0 H CYS A 10 -0.223 -6.034 2.303 1.00 0.00 H new ATOM 0 HA CYS A 10 0.160 -5.442 -0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.735 -3.935 1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.219 -4.867 1.541 1.00 0.00 H new ATOM 122 N TYR A 11 2.013 -6.971 -1.029 1.00 0.00 N ATOM 123 CA TYR A 11 2.917 -8.021 -1.440 1.00 0.00 C ATOM 124 C TYR A 11 4.352 -7.592 -1.190 1.00 0.00 C ATOM 125 O TYR A 11 5.244 -8.422 -1.022 1.00 0.00 O ATOM 126 CB TYR A 11 2.694 -8.336 -2.916 1.00 0.00 C ATOM 127 CG TYR A 11 1.556 -9.302 -3.173 1.00 0.00 C ATOM 128 CD1 TYR A 11 0.299 -9.098 -2.613 1.00 0.00 C ATOM 129 CD2 TYR A 11 1.742 -10.420 -3.976 1.00 0.00 C ATOM 130 CE1 TYR A 11 -0.737 -9.980 -2.847 1.00 0.00 C ATOM 131 CE2 TYR A 11 0.708 -11.307 -4.214 1.00 0.00 C ATOM 132 CZ TYR A 11 -0.529 -11.082 -3.647 1.00 0.00 C ATOM 133 OH TYR A 11 -1.559 -11.963 -3.882 1.00 0.00 O ATOM 0 H TYR A 11 1.781 -6.309 -1.770 1.00 0.00 H new ATOM 0 HA TYR A 11 2.722 -8.922 -0.858 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.496 -7.406 -3.450 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.612 -8.753 -3.331 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.131 -8.236 -1.985 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.709 -10.599 -4.422 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.707 -9.807 -2.405 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.868 -12.172 -4.841 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.246 -12.684 -4.467 1.00 0.00 H new ATOM 143 N THR A 12 4.559 -6.288 -1.154 1.00 0.00 N ATOM 144 CA THR A 12 5.880 -5.738 -0.911 1.00 0.00 C ATOM 145 C THR A 12 6.024 -5.326 0.548 1.00 0.00 C ATOM 146 O THR A 12 5.105 -4.755 1.142 1.00 0.00 O ATOM 147 CB THR A 12 6.165 -4.537 -1.825 1.00 0.00 C ATOM 148 OG1 THR A 12 5.869 -4.890 -3.180 1.00 0.00 O ATOM 149 CG2 THR A 12 7.619 -4.099 -1.722 1.00 0.00 C ATOM 0 H THR A 12 3.828 -5.590 -1.290 1.00 0.00 H new ATOM 0 HA THR A 12 6.608 -6.517 -1.137 1.00 0.00 H new ATOM 0 HB THR A 12 5.534 -3.707 -1.507 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.633 -4.664 -3.751 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.790 -3.247 -2.380 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.841 -3.813 -0.694 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.269 -4.922 -2.018 1.00 0.00 H new ATOM 157 N ASN A 13 7.179 -5.633 1.114 1.00 0.00 N ATOM 158 CA ASN A 13 7.469 -5.314 2.507 1.00 0.00 C ATOM 159 C ASN A 13 7.673 -3.820 2.692 1.00 0.00 C ATOM 160 O ASN A 13 8.030 -3.097 1.756 1.00 0.00 O ATOM 161 CB ASN A 13 8.708 -6.073 2.987 1.00 0.00 C ATOM 162 CG ASN A 13 8.967 -5.924 4.478 1.00 0.00 C ATOM 163 OD1 ASN A 13 8.025 -5.559 5.217 1.00 0.00 O flip ATOM 164 ND2 ASN A 13 10.103 -6.196 4.908 1.00 0.00 N flip ATOM 0 H ASN A 13 7.939 -6.107 0.627 1.00 0.00 H new ATOM 0 HA ASN A 13 6.612 -5.623 3.105 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.592 -7.131 2.750 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.579 -5.717 2.437 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.836 -6.489 4.262 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.301 -6.126 5.906 1.00 0.00 H new ATOM 171 N GLY A 14 7.460 -3.378 3.912 1.00 0.00 N ATOM 172 CA GLY A 14 7.622 -1.984 4.264 1.00 0.00 C ATOM 173 C GLY A 14 6.475 -1.117 3.788 1.00 0.00 C ATOM 174 O GLY A 14 6.564 0.108 3.826 1.00 0.00 O ATOM 0 H GLY A 14 7.170 -3.974 4.687 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.712 -1.896 5.347 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.553 -1.613 3.836 1.00 0.00 H new ATOM 178 N CYS A 15 5.388 -1.739 3.359 1.00 0.00 N ATOM 179 CA CYS A 15 4.230 -0.999 2.899 1.00 0.00 C ATOM 180 C CYS A 15 2.981 -1.516 3.583 1.00 0.00 C ATOM 181 O CYS A 15 2.910 -2.675 3.988 1.00 0.00 O ATOM 182 CB CYS A 15 4.073 -1.088 1.380 1.00 0.00 C ATOM 183 SG CYS A 15 5.501 -0.453 0.439 1.00 0.00 S ATOM 0 H CYS A 15 5.286 -2.753 3.321 1.00 0.00 H new ATOM 0 HA CYS A 15 4.377 0.050 3.157 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.905 -2.129 1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.183 -0.533 1.085 1.00 0.00 H new ATOM 188 N THR A 16 2.010 -0.645 3.719 1.00 0.00 N ATOM 189 CA THR A 16 0.759 -0.983 4.367 1.00 0.00 C ATOM 190 C THR A 16 -0.417 -0.521 3.523 1.00 0.00 C ATOM 191 O THR A 16 -0.342 0.500 2.835 1.00 0.00 O ATOM 192 CB THR A 16 0.676 -0.379 5.788 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.637 -0.558 6.330 1.00 0.00 O ATOM 194 CG2 THR A 16 1.043 1.098 5.782 1.00 0.00 C ATOM 0 H THR A 16 2.062 0.317 3.385 1.00 0.00 H new ATOM 0 HA THR A 16 0.717 -2.068 4.465 1.00 0.00 H new ATOM 0 HB THR A 16 1.395 -0.904 6.417 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.127 0.289 6.286 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.975 1.494 6.795 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.061 1.218 5.413 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.356 1.641 5.134 1.00 0.00 H new ATOM 202 N CYS A 17 -1.486 -1.296 3.563 1.00 0.00 N ATOM 203 CA CYS A 17 -2.687 -1.007 2.794 1.00 0.00 C ATOM 204 C CYS A 17 -3.550 0.038 3.482 1.00 0.00 C ATOM 205 O CYS A 17 -4.691 -0.229 3.856 1.00 0.00 O ATOM 206 CB CYS A 17 -3.490 -2.280 2.586 1.00 0.00 C ATOM 207 SG CYS A 17 -4.662 -2.189 1.201 1.00 0.00 S ATOM 0 H CYS A 17 -1.548 -2.143 4.128 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.377 -0.608 1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.803 -3.108 2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.039 -2.506 3.500 1.00 0.00 H new ATOM 212 N ASP A 18 -3.004 1.224 3.645 1.00 0.00 N ATOM 213 CA ASP A 18 -3.745 2.308 4.289 1.00 0.00 C ATOM 214 C ASP A 18 -4.727 2.958 3.309 1.00 0.00 C ATOM 215 O ASP A 18 -5.936 2.919 3.532 1.00 0.00 O ATOM 216 CB ASP A 18 -2.808 3.354 4.909 1.00 0.00 C ATOM 217 CG ASP A 18 -2.375 2.983 6.314 1.00 0.00 C ATOM 218 OD1 ASP A 18 -1.792 1.927 6.541 1.00 0.00 O ATOM 219 OD2 ASP A 18 -2.659 3.855 7.271 1.00 0.00 O ATOM 0 H ASP A 18 -2.060 1.469 3.347 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.319 1.868 5.105 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.926 3.467 4.278 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.311 4.321 4.930 1.00 0.00 H new ATOM 224 N PRO A 19 -4.246 3.549 2.195 1.00 0.00 N ATOM 225 CA PRO A 19 -5.111 4.168 1.206 1.00 0.00 C ATOM 226 C PRO A 19 -5.576 3.157 0.170 1.00 0.00 C ATOM 227 O PRO A 19 -5.207 3.241 -1.001 1.00 0.00 O ATOM 228 CB PRO A 19 -4.222 5.228 0.552 1.00 0.00 C ATOM 229 CG PRO A 19 -2.830 4.976 1.046 1.00 0.00 C ATOM 230 CD PRO A 19 -2.850 3.662 1.781 1.00 0.00 C ATOM 0 HA PRO A 19 -6.016 4.582 1.651 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.267 5.156 -0.535 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.553 6.231 0.819 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.127 4.941 0.214 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.504 5.781 1.705 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.549 2.834 1.139 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.173 3.665 2.635 1.00 0.00 H new ATOM 238 N TRP A 20 -6.371 2.197 0.624 1.00 0.00 N ATOM 239 CA TRP A 20 -6.903 1.140 -0.229 1.00 0.00 C ATOM 240 C TRP A 20 -7.497 1.729 -1.505 1.00 0.00 C ATOM 241 O TRP A 20 -8.138 2.782 -1.481 1.00 0.00 O ATOM 242 CB TRP A 20 -7.967 0.346 0.535 1.00 0.00 C ATOM 243 CG TRP A 20 -8.464 -0.901 -0.159 1.00 0.00 C ATOM 244 CD1 TRP A 20 -8.047 -2.185 0.061 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.466 -0.984 -1.188 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.736 -3.052 -0.755 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.607 -2.342 -1.528 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.256 -0.045 -1.851 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.506 -2.780 -2.497 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -11.145 -0.480 -2.816 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.265 -1.837 -3.129 1.00 0.00 C ATOM 0 H TRP A 20 -6.667 2.128 1.598 1.00 0.00 H new ATOM 0 HA TRP A 20 -6.090 0.470 -0.509 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.559 0.064 1.506 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.818 1.000 0.725 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.288 -2.476 0.772 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.615 -4.065 -0.778 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.174 1.006 -1.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.600 -3.828 -2.740 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.757 0.241 -3.337 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.972 -2.146 -3.885 1.00 0.00 H new ATOM 262 N PRO A 21 -7.274 1.059 -2.636 1.00 0.00 N ATOM 263 CA PRO A 21 -6.524 -0.184 -2.689 1.00 0.00 C ATOM 264 C PRO A 21 -5.049 0.029 -3.028 1.00 0.00 C ATOM 265 O PRO A 21 -4.532 -0.560 -3.978 1.00 0.00 O ATOM 266 CB PRO A 21 -7.256 -0.912 -3.812 1.00 0.00 C ATOM 267 CG PRO A 21 -7.655 0.168 -4.769 1.00 0.00 C ATOM 268 CD PRO A 21 -7.755 1.449 -3.969 1.00 0.00 C ATOM 0 HA PRO A 21 -6.492 -0.718 -1.739 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.612 -1.648 -4.292 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.127 -1.448 -3.435 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.920 0.268 -5.567 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.609 -0.068 -5.242 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.143 2.241 -4.401 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.779 1.821 -3.933 1.00 0.00 H new ATOM 276 N VAL A 22 -4.381 0.885 -2.263 1.00 0.00 N ATOM 277 CA VAL A 22 -2.969 1.195 -2.510 1.00 0.00 C ATOM 278 C VAL A 22 -2.124 1.075 -1.237 1.00 0.00 C ATOM 279 O VAL A 22 -2.591 1.356 -0.136 1.00 0.00 O ATOM 280 CB VAL A 22 -2.808 2.625 -3.093 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.363 2.909 -3.479 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.723 2.830 -4.292 1.00 0.00 C ATOM 0 H VAL A 22 -4.789 1.378 -1.468 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.612 0.462 -3.234 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.095 3.329 -2.312 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.286 3.918 -3.883 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.727 2.822 -2.598 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.040 2.191 -4.232 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.591 3.839 -4.682 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.474 2.106 -5.068 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.760 2.692 -3.986 1.00 0.00 H new ATOM 292 N CYS A 23 -0.874 0.662 -1.412 1.00 0.00 N ATOM 293 CA CYS A 23 0.067 0.509 -0.304 1.00 0.00 C ATOM 294 C CYS A 23 0.821 1.812 -0.045 1.00 0.00 C ATOM 295 O CYS A 23 1.034 2.616 -0.954 1.00 0.00 O ATOM 296 CB CYS A 23 1.094 -0.578 -0.629 1.00 0.00 C ATOM 297 SG CYS A 23 0.424 -2.259 -0.833 1.00 0.00 S ATOM 0 H CYS A 23 -0.483 0.424 -2.323 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.508 0.236 0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.613 -0.300 -1.546 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.840 -0.597 0.166 1.00 0.00 H new ATOM 302 N THR A 24 1.237 2.001 1.197 1.00 0.00 N ATOM 303 CA THR A 24 1.985 3.184 1.593 1.00 0.00 C ATOM 304 C THR A 24 3.188 2.807 2.445 1.00 0.00 C ATOM 305 O THR A 24 3.072 2.026 3.390 1.00 0.00 O ATOM 306 CB THR A 24 1.105 4.172 2.376 1.00 0.00 C ATOM 307 OG1 THR A 24 0.066 3.461 3.061 1.00 0.00 O ATOM 308 CG2 THR A 24 0.503 5.215 1.449 1.00 0.00 C ATOM 0 H THR A 24 1.067 1.342 1.956 1.00 0.00 H new ATOM 0 HA THR A 24 2.326 3.665 0.676 1.00 0.00 H new ATOM 0 HB THR A 24 1.730 4.687 3.106 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.219 3.509 4.028 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.115 5.902 2.027 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.302 5.771 0.959 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.111 4.721 0.695 1.00 0.00 H new ATOM 316 N ARG A 25 4.332 3.374 2.105 1.00 0.00 N ATOM 317 CA ARG A 25 5.562 3.130 2.831 1.00 0.00 C ATOM 318 C ARG A 25 5.727 4.223 3.871 1.00 0.00 C ATOM 319 O ARG A 25 6.058 5.355 3.529 1.00 0.00 O ATOM 320 CB ARG A 25 6.751 3.123 1.865 1.00 0.00 C ATOM 321 CG ARG A 25 7.972 2.403 2.404 1.00 0.00 C ATOM 322 CD ARG A 25 9.045 2.243 1.338 1.00 0.00 C ATOM 323 NE ARG A 25 9.984 1.166 1.667 1.00 0.00 N ATOM 324 CZ ARG A 25 9.675 -0.134 1.600 1.00 0.00 C ATOM 325 NH1 ARG A 25 8.511 -0.521 1.096 1.00 0.00 N ATOM 326 NH2 ARG A 25 10.547 -1.052 2.008 1.00 0.00 N ATOM 0 H ARG A 25 4.433 4.016 1.318 1.00 0.00 H new ATOM 0 HA ARG A 25 5.522 2.158 3.322 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.446 2.652 0.931 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.022 4.152 1.629 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.378 2.958 3.249 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.681 1.421 2.778 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.574 2.034 0.377 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.591 3.180 1.228 1.00 0.00 H new ATOM 0 HE ARG A 25 10.926 1.422 1.964 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.846 0.174 0.757 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.281 -1.514 1.047 1.00 0.00 H new ATOM 0 HH21 ARG A 25 11.455 -0.766 2.374 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.307 -2.042 1.955 1.00 0.00 H new ATOM 340 N ASN A 26 5.455 3.877 5.125 1.00 0.00 N ATOM 341 CA ASN A 26 5.534 4.825 6.240 1.00 0.00 C ATOM 342 C ASN A 26 4.577 5.997 6.000 1.00 0.00 C ATOM 343 O ASN A 26 4.920 7.163 6.188 1.00 0.00 O ATOM 344 CB ASN A 26 6.969 5.327 6.442 1.00 0.00 C ATOM 345 CG ASN A 26 7.209 5.845 7.850 1.00 0.00 C ATOM 346 OD1 ASN A 26 6.299 5.714 8.698 1.00 0.00 O flip ATOM 347 ND2 ASN A 26 8.320 6.357 8.112 1.00 0.00 N flip ATOM 0 H ASN A 26 5.174 2.936 5.400 1.00 0.00 H new ATOM 0 HA ASN A 26 5.236 4.308 7.152 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.667 4.517 6.232 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.177 6.121 5.725 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.028 6.440 7.383 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.518 6.691 9.055 1.00 0.00 H new ATOM 354 N GLY A 27 3.361 5.660 5.572 1.00 0.00 N ATOM 355 CA GLY A 27 2.345 6.665 5.303 1.00 0.00 C ATOM 356 C GLY A 27 2.664 7.532 4.099 1.00 0.00 C ATOM 357 O GLY A 27 2.225 8.678 4.017 1.00 0.00 O ATOM 0 H GLY A 27 3.060 4.700 5.406 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.387 6.170 5.142 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.232 7.301 6.181 1.00 0.00 H new ATOM 361 N LEU A 28 3.418 6.983 3.162 1.00 0.00 N ATOM 362 CA LEU A 28 3.796 7.706 1.954 1.00 0.00 C ATOM 363 C LEU A 28 3.648 6.801 0.737 1.00 0.00 C ATOM 364 O LEU A 28 3.899 5.602 0.820 1.00 0.00 O ATOM 365 CB LEU A 28 5.243 8.203 2.058 1.00 0.00 C ATOM 366 CG LEU A 28 5.508 9.242 3.152 1.00 0.00 C ATOM 367 CD1 LEU A 28 6.999 9.517 3.272 1.00 0.00 C ATOM 368 CD2 LEU A 28 4.754 10.530 2.858 1.00 0.00 C ATOM 0 H LEU A 28 3.784 6.032 3.213 1.00 0.00 H new ATOM 0 HA LEU A 28 3.136 8.567 1.844 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.892 7.345 2.232 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.531 8.631 1.098 1.00 0.00 H new ATOM 0 HG LEU A 28 5.151 8.842 4.101 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.171 10.257 4.053 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.520 8.594 3.526 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.376 9.897 2.323 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.954 11.257 3.646 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.083 10.933 1.900 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.684 10.324 2.817 1.00 0.00 H new ATOM 380 N PRO A 29 3.227 7.351 -0.411 1.00 0.00 N ATOM 381 CA PRO A 29 3.041 6.574 -1.646 1.00 0.00 C ATOM 382 C PRO A 29 4.364 6.152 -2.288 1.00 0.00 C ATOM 383 O PRO A 29 4.584 6.347 -3.482 1.00 0.00 O ATOM 384 CB PRO A 29 2.284 7.536 -2.554 1.00 0.00 C ATOM 385 CG PRO A 29 2.676 8.895 -2.083 1.00 0.00 C ATOM 386 CD PRO A 29 2.890 8.775 -0.599 1.00 0.00 C ATOM 0 HA PRO A 29 2.516 5.637 -1.460 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.553 7.387 -3.600 1.00 0.00 H new ATOM 0 HB3 PRO A 29 1.207 7.387 -2.478 1.00 0.00 H new ATOM 0 HG2 PRO A 29 3.584 9.234 -2.582 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.898 9.625 -2.307 1.00 0.00 H new ATOM 0 HD2 PRO A 29 3.694 9.426 -0.256 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.996 9.052 -0.041 1.00 0.00 H new ATOM 394 N VAL A 30 5.234 5.572 -1.483 1.00 0.00 N ATOM 395 CA VAL A 30 6.538 5.117 -1.943 1.00 0.00 C ATOM 396 C VAL A 30 6.549 3.596 -2.095 1.00 0.00 C ATOM 397 O VAL A 30 7.434 2.907 -1.591 1.00 0.00 O ATOM 398 CB VAL A 30 7.668 5.559 -0.979 1.00 0.00 C ATOM 399 CG1 VAL A 30 9.036 5.407 -1.635 1.00 0.00 C ATOM 400 CG2 VAL A 30 7.457 6.994 -0.521 1.00 0.00 C ATOM 0 H VAL A 30 5.060 5.402 -0.493 1.00 0.00 H new ATOM 0 HA VAL A 30 6.723 5.577 -2.914 1.00 0.00 H new ATOM 0 HB VAL A 30 7.634 4.909 -0.105 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.811 5.724 -0.937 1.00 0.00 H new ATOM 0 HG12 VAL A 30 9.196 4.363 -1.905 1.00 0.00 H new ATOM 0 HG13 VAL A 30 9.080 6.025 -2.532 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.262 7.282 0.155 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.456 7.656 -1.387 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.502 7.074 -0.002 1.00 0.00 H new