USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 hydrogens (6 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 172:sc= 0.355 USER MOD Single : A 13 TYR OH : rot 104:sc= 0.0533 USER MOD Single : A 22 TYR OH : rot 162:sc= 0.0169 USER MOD Single : A 24 THR OG1 : rot 74:sc= -3! USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -13.061 -2.321 1.546 1.00 0.00 N HETATM 2 CA PCA A 1 -13.824 -2.294 0.284 1.00 0.00 C HETATM 3 CB PCA A 1 -15.216 -1.970 0.765 1.00 0.00 C HETATM 4 CG PCA A 1 -15.218 -2.092 2.243 1.00 0.00 C HETATM 5 CD PCA A 1 -13.780 -2.257 2.690 1.00 0.00 C HETATM 6 OE PCA A 1 -13.435 -2.647 3.805 1.00 0.00 O HETATM 7 C PCA A 1 -13.326 -1.283 -0.749 1.00 0.00 C HETATM 8 O PCA A 1 -13.426 -1.522 -1.955 1.00 0.00 O HETATM 0 H2 PCA A 1 -13.470 -3.034 2.183 1.00 0.00 H new HETATM 0 HA PCA A 1 -13.736 -3.233 -0.262 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -15.501 -0.962 0.463 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -15.942 -2.652 0.323 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -15.662 -1.208 2.700 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -15.817 -2.947 2.556 1.00 0.00 H new ATOM 15 N TRP A 2 -12.799 -0.154 -0.261 1.00 0.00 N ATOM 16 CA TRP A 2 -12.280 0.906 -1.131 1.00 0.00 C ATOM 17 C TRP A 2 -10.814 1.213 -0.824 1.00 0.00 C ATOM 18 O TRP A 2 -10.035 1.508 -1.734 1.00 0.00 O ATOM 19 CB TRP A 2 -13.117 2.182 -0.983 1.00 0.00 C ATOM 20 CG TRP A 2 -14.512 2.053 -1.529 1.00 0.00 C ATOM 21 CD1 TRP A 2 -15.608 1.585 -0.864 1.00 0.00 C ATOM 22 CD2 TRP A 2 -14.961 2.399 -2.849 1.00 0.00 C ATOM 23 NE1 TRP A 2 -16.709 1.615 -1.685 1.00 0.00 N ATOM 24 CE2 TRP A 2 -16.339 2.112 -2.908 1.00 0.00 C ATOM 25 CE3 TRP A 2 -14.337 2.925 -3.990 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -17.099 2.329 -4.054 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -15.093 3.141 -5.126 1.00 0.00 C ATOM 28 CH2 TRP A 2 -16.462 2.843 -5.151 1.00 0.00 C ATOM 0 H TRP A 2 -12.721 0.049 0.736 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.348 0.548 -2.158 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.172 2.450 0.072 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.610 3.001 -1.494 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -15.610 1.241 0.160 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -17.649 1.316 -1.427 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -13.282 3.157 -3.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.154 2.100 -4.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.621 3.546 -6.009 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -17.026 3.023 -6.054 1.00 0.00 H new ATOM 39 N CYS A 3 -10.451 1.129 0.463 1.00 0.00 N ATOM 40 CA CYS A 3 -9.085 1.401 0.919 1.00 0.00 C ATOM 41 C CYS A 3 -8.173 0.188 0.716 1.00 0.00 C ATOM 42 O CYS A 3 -8.644 -0.949 0.625 1.00 0.00 O ATOM 43 CB CYS A 3 -9.084 1.824 2.397 1.00 0.00 C ATOM 44 SG CYS A 3 -9.615 0.523 3.566 1.00 0.00 S ATOM 0 H CYS A 3 -11.094 0.872 1.212 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.694 2.220 0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.079 2.148 2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.739 2.687 2.514 1.00 0.00 H new ATOM 49 N ALA A 4 -6.867 0.456 0.652 1.00 0.00 N ATOM 50 CA ALA A 4 -5.849 -0.578 0.466 1.00 0.00 C ATOM 51 C ALA A 4 -5.434 -1.181 1.810 1.00 0.00 C ATOM 52 O ALA A 4 -4.896 -0.486 2.674 1.00 0.00 O ATOM 53 CB ALA A 4 -4.650 0.018 -0.264 1.00 0.00 C ATOM 0 H ALA A 4 -6.486 1.399 0.728 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.264 -1.385 -0.138 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.890 -0.751 -0.404 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.967 0.396 -1.236 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.235 0.836 0.325 1.00 0.00 H new ATOM 59 N GLU A 5 -5.698 -2.484 1.973 1.00 0.00 N ATOM 60 CA GLU A 5 -5.374 -3.200 3.212 1.00 0.00 C ATOM 61 C GLU A 5 -3.941 -3.773 3.166 1.00 0.00 C ATOM 62 O GLU A 5 -3.086 -3.245 2.447 1.00 0.00 O ATOM 63 CB GLU A 5 -6.440 -4.293 3.483 1.00 0.00 C ATOM 64 CG GLU A 5 -6.501 -5.419 2.450 1.00 0.00 C ATOM 65 CD GLU A 5 -7.657 -6.370 2.692 1.00 0.00 C ATOM 66 OE1 GLU A 5 -8.753 -6.122 2.149 1.00 0.00 O ATOM 67 OE2 GLU A 5 -7.464 -7.364 3.424 1.00 0.00 O ATOM 0 H GLU A 5 -6.137 -3.065 1.259 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.398 -2.499 4.046 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.246 -4.731 4.462 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.419 -3.817 3.535 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.593 -4.988 1.453 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.565 -5.978 2.471 1.00 0.00 H new ATOM 74 N GLU A 6 -3.691 -4.847 3.934 1.00 0.00 N ATOM 75 CA GLU A 6 -2.368 -5.488 3.987 1.00 0.00 C ATOM 76 C GLU A 6 -2.151 -6.407 2.775 1.00 0.00 C ATOM 77 O GLU A 6 -2.746 -7.489 2.681 1.00 0.00 O ATOM 78 CB GLU A 6 -2.171 -6.257 5.317 1.00 0.00 C ATOM 79 CG GLU A 6 -3.298 -7.224 5.686 1.00 0.00 C ATOM 80 CD GLU A 6 -3.044 -7.941 6.999 1.00 0.00 C ATOM 81 OE1 GLU A 6 -3.458 -7.414 8.052 1.00 0.00 O ATOM 82 OE2 GLU A 6 -2.431 -9.029 6.970 1.00 0.00 O ATOM 0 H GLU A 6 -4.391 -5.290 4.528 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.615 -4.701 3.947 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.238 -6.818 5.259 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.058 -5.532 6.123 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.237 -6.674 5.752 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.415 -7.960 4.891 1.00 0.00 H new ATOM 89 N GLY A 7 -1.308 -5.944 1.852 1.00 0.00 N ATOM 90 CA GLY A 7 -1.014 -6.699 0.640 1.00 0.00 C ATOM 91 C GLY A 7 -1.613 -6.057 -0.603 1.00 0.00 C ATOM 92 O GLY A 7 -1.613 -6.663 -1.678 1.00 0.00 O ATOM 0 H GLY A 7 -0.819 -5.052 1.923 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.066 -6.780 0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.400 -7.713 0.744 1.00 0.00 H new ATOM 96 N GLU A 8 -2.121 -4.828 -0.444 1.00 0.00 N ATOM 97 CA GLU A 8 -2.728 -4.077 -1.544 1.00 0.00 C ATOM 98 C GLU A 8 -1.873 -2.865 -1.900 1.00 0.00 C ATOM 99 O GLU A 8 -1.110 -2.370 -1.065 1.00 0.00 O ATOM 100 CB GLU A 8 -4.145 -3.613 -1.174 1.00 0.00 C ATOM 101 CG GLU A 8 -5.173 -4.730 -1.115 1.00 0.00 C ATOM 102 CD GLU A 8 -6.598 -4.212 -1.133 1.00 0.00 C ATOM 103 OE1 GLU A 8 -7.084 -3.773 -0.070 1.00 0.00 O ATOM 104 OE2 GLU A 8 -7.227 -4.242 -2.212 1.00 0.00 O ATOM 0 H GLU A 8 -2.122 -4.331 0.447 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.788 -4.740 -2.407 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.110 -3.115 -0.205 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.473 -2.871 -1.902 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.024 -5.401 -1.961 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.015 -5.317 -0.210 1.00 0.00 H new ATOM 111 N SER A 9 -2.018 -2.387 -3.141 1.00 0.00 N ATOM 112 CA SER A 9 -1.266 -1.228 -3.624 1.00 0.00 C ATOM 113 C SER A 9 -1.936 0.076 -3.190 1.00 0.00 C ATOM 114 O SER A 9 -3.137 0.266 -3.406 1.00 0.00 O ATOM 115 CB SER A 9 -1.141 -1.279 -5.147 1.00 0.00 C ATOM 116 OG SER A 9 -2.415 -1.378 -5.766 1.00 0.00 O ATOM 0 H SER A 9 -2.653 -2.789 -3.831 1.00 0.00 H new ATOM 0 HA SER A 9 -0.268 -1.260 -3.186 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.630 -0.384 -5.502 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.527 -2.132 -5.435 1.00 0.00 H new ATOM 0 HG SER A 9 -2.316 -1.279 -6.736 1.00 0.00 H new ATOM 122 N CYS A 10 -1.147 0.964 -2.579 1.00 0.00 N ATOM 123 CA CYS A 10 -1.655 2.253 -2.104 1.00 0.00 C ATOM 124 C CYS A 10 -1.377 3.363 -3.129 1.00 0.00 C ATOM 125 O CYS A 10 -1.162 4.529 -2.772 1.00 0.00 O ATOM 126 CB CYS A 10 -1.053 2.590 -0.730 1.00 0.00 C ATOM 127 SG CYS A 10 0.742 2.897 -0.735 1.00 0.00 S ATOM 0 H CYS A 10 -0.154 0.813 -2.402 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.736 2.180 -1.989 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.557 3.472 -0.335 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.265 1.769 -0.045 1.00 0.00 H new ATOM 132 N GLU A 11 -1.413 2.980 -4.410 1.00 0.00 N ATOM 133 CA GLU A 11 -1.177 3.907 -5.522 1.00 0.00 C ATOM 134 C GLU A 11 -2.487 4.562 -5.995 1.00 0.00 C ATOM 135 O GLU A 11 -2.463 5.512 -6.783 1.00 0.00 O ATOM 136 CB GLU A 11 -0.470 3.169 -6.682 1.00 0.00 C ATOM 137 CG GLU A 11 -1.290 2.055 -7.348 1.00 0.00 C ATOM 138 CD GLU A 11 -2.005 2.527 -8.600 1.00 0.00 C ATOM 139 OE1 GLU A 11 -1.407 2.439 -9.693 1.00 0.00 O ATOM 140 OE2 GLU A 11 -3.161 2.985 -8.486 1.00 0.00 O ATOM 0 H GLU A 11 -1.606 2.023 -4.704 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.527 4.708 -5.171 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.196 3.900 -7.443 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.458 2.739 -6.305 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.630 1.225 -7.602 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.023 1.674 -6.637 1.00 0.00 H new ATOM 147 N VAL A 12 -3.616 4.036 -5.501 1.00 0.00 N ATOM 148 CA VAL A 12 -4.937 4.542 -5.854 1.00 0.00 C ATOM 149 C VAL A 12 -5.708 4.937 -4.581 1.00 0.00 C ATOM 150 O VAL A 12 -6.419 5.948 -4.565 1.00 0.00 O ATOM 151 CB VAL A 12 -5.726 3.502 -6.726 1.00 0.00 C ATOM 152 CG1 VAL A 12 -6.022 2.195 -5.977 1.00 0.00 C ATOM 153 CG2 VAL A 12 -7.009 4.103 -7.296 1.00 0.00 C ATOM 0 H VAL A 12 -3.633 3.252 -4.849 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.821 5.438 -6.465 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.068 3.248 -7.557 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.569 1.516 -6.632 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.084 1.729 -5.673 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.623 2.410 -5.093 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.528 3.353 -7.894 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.654 4.425 -6.479 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.762 4.960 -7.923 1.00 0.00 H new ATOM 163 N TYR A 13 -5.553 4.125 -3.526 1.00 0.00 N ATOM 164 CA TYR A 13 -6.203 4.371 -2.246 1.00 0.00 C ATOM 165 C TYR A 13 -5.222 4.175 -1.078 1.00 0.00 C ATOM 166 O TYR A 13 -4.270 3.401 -1.194 1.00 0.00 O ATOM 167 CB TYR A 13 -7.412 3.451 -2.066 1.00 0.00 C ATOM 168 CG TYR A 13 -8.685 3.971 -2.701 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.930 3.808 -4.060 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.645 4.624 -1.935 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.091 4.282 -4.639 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.811 5.097 -2.508 1.00 0.00 C ATOM 173 CZ TYR A 13 -11.029 4.925 -3.858 1.00 0.00 C ATOM 174 OH TYR A 13 -12.188 5.397 -4.431 1.00 0.00 O ATOM 0 H TYR A 13 -4.975 3.285 -3.543 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.542 5.407 -2.244 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.179 2.475 -2.492 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.585 3.301 -1.000 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.200 3.302 -4.674 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.477 4.764 -0.877 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.263 4.150 -5.697 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.548 5.600 -1.900 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.930 4.796 -4.211 1.00 0.00 H new ATOM 184 N PRO A 14 -5.452 4.878 0.072 1.00 0.00 N ATOM 185 CA PRO A 14 -4.588 4.779 1.274 1.00 0.00 C ATOM 186 C PRO A 14 -4.705 3.417 1.978 1.00 0.00 C ATOM 187 O PRO A 14 -5.334 2.501 1.447 1.00 0.00 O ATOM 188 CB PRO A 14 -5.124 5.905 2.176 1.00 0.00 C ATOM 189 CG PRO A 14 -6.537 6.112 1.752 1.00 0.00 C ATOM 190 CD PRO A 14 -6.566 5.831 0.281 1.00 0.00 C ATOM 0 HA PRO A 14 -3.530 4.871 1.028 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.066 5.627 3.228 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.540 6.817 2.055 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.209 5.444 2.291 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.863 7.131 1.962 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.520 5.401 -0.024 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.426 6.742 -0.301 1.00 0.00 H new ATOM 198 N CYS A 15 -4.093 3.292 3.168 1.00 0.00 N ATOM 199 CA CYS A 15 -4.154 2.052 3.945 1.00 0.00 C ATOM 200 C CYS A 15 -5.469 1.983 4.738 1.00 0.00 C ATOM 201 O CYS A 15 -6.246 2.945 4.736 1.00 0.00 O ATOM 202 CB CYS A 15 -2.941 1.931 4.872 1.00 0.00 C ATOM 203 SG CYS A 15 -1.327 2.108 4.034 1.00 0.00 S ATOM 0 H CYS A 15 -3.552 4.036 3.608 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.129 1.208 3.255 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.017 2.690 5.650 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.974 0.961 5.368 1.00 0.00 H new ATOM 208 N CYS A 16 -5.714 0.853 5.415 1.00 0.00 N ATOM 209 CA CYS A 16 -6.955 0.666 6.167 1.00 0.00 C ATOM 210 C CYS A 16 -6.724 0.566 7.680 1.00 0.00 C ATOM 211 O CYS A 16 -7.317 1.329 8.449 1.00 0.00 O ATOM 212 CB CYS A 16 -7.683 -0.578 5.657 1.00 0.00 C ATOM 213 SG CYS A 16 -7.945 -0.600 3.851 1.00 0.00 S ATOM 0 H CYS A 16 -5.072 0.061 5.455 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.571 1.551 6.003 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.112 -1.462 5.941 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.650 -0.649 6.155 1.00 0.00 H new ATOM 218 N ASP A 17 -5.864 -0.373 8.098 1.00 0.00 N ATOM 219 CA ASP A 17 -5.569 -0.590 9.525 1.00 0.00 C ATOM 220 C ASP A 17 -4.445 0.327 10.038 1.00 0.00 C ATOM 221 O ASP A 17 -3.936 0.136 11.150 1.00 0.00 O ATOM 222 CB ASP A 17 -5.202 -2.062 9.761 1.00 0.00 C ATOM 223 CG ASP A 17 -6.392 -2.992 9.616 1.00 0.00 C ATOM 224 OD1 ASP A 17 -7.079 -3.239 10.630 1.00 0.00 O ATOM 225 OD2 ASP A 17 -6.636 -3.475 8.491 1.00 0.00 O ATOM 0 H ASP A 17 -5.359 -0.996 7.469 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.468 -0.338 10.088 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.427 -2.357 9.054 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.780 -2.171 10.760 1.00 0.00 H new ATOM 230 N GLY A 18 -4.081 1.334 9.232 1.00 0.00 N ATOM 231 CA GLY A 18 -3.018 2.265 9.605 1.00 0.00 C ATOM 232 C GLY A 18 -1.648 1.782 9.161 1.00 0.00 C ATOM 233 O GLY A 18 -0.655 1.975 9.868 1.00 0.00 O ATOM 0 H GLY A 18 -4.507 1.520 8.324 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.219 3.240 9.160 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.020 2.401 10.686 1.00 0.00 H new ATOM 237 N LEU A 19 -1.610 1.154 7.980 1.00 0.00 N ATOM 238 CA LEU A 19 -0.379 0.612 7.397 1.00 0.00 C ATOM 239 C LEU A 19 0.458 1.708 6.726 1.00 0.00 C ATOM 240 O LEU A 19 -0.020 2.825 6.511 1.00 0.00 O ATOM 241 CB LEU A 19 -0.734 -0.477 6.374 1.00 0.00 C ATOM 242 CG LEU A 19 -1.635 -1.610 6.894 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.614 -2.062 5.820 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.800 -2.789 7.369 1.00 0.00 C ATOM 0 H LEU A 19 -2.436 1.007 7.400 1.00 0.00 H new ATOM 0 HA LEU A 19 0.219 0.184 8.201 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.228 -0.005 5.525 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.192 -0.915 6.001 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.203 -1.222 7.739 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.240 -2.864 6.212 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.243 -1.222 5.524 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.061 -2.424 4.953 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.458 -3.578 7.732 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.202 -3.168 6.541 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.141 -2.467 8.175 1.00 0.00 H new ATOM 256 N ILE A 20 1.710 1.365 6.412 1.00 0.00 N ATOM 257 CA ILE A 20 2.641 2.292 5.766 1.00 0.00 C ATOM 258 C ILE A 20 2.860 1.889 4.306 1.00 0.00 C ATOM 259 O ILE A 20 2.887 0.701 3.977 1.00 0.00 O ATOM 260 CB ILE A 20 4.013 2.334 6.513 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.825 2.812 7.962 1.00 0.00 C ATOM 262 CG2 ILE A 20 5.023 3.235 5.790 1.00 0.00 C ATOM 263 CD1 ILE A 20 4.662 2.052 8.974 1.00 0.00 C ATOM 0 H ILE A 20 2.104 0.443 6.597 1.00 0.00 H new ATOM 0 HA ILE A 20 2.200 3.288 5.806 1.00 0.00 H new ATOM 0 HB ILE A 20 4.411 1.319 6.521 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.076 3.871 8.020 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.773 2.718 8.232 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.965 3.239 6.339 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.192 2.856 4.782 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.631 4.250 5.735 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.474 2.448 9.972 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.396 0.995 8.946 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.719 2.166 8.732 1.00 0.00 H new ATOM 275 N CYS A 21 3.026 2.898 3.446 1.00 0.00 N ATOM 276 CA CYS A 21 3.275 2.684 2.022 1.00 0.00 C ATOM 277 C CYS A 21 4.758 2.403 1.783 1.00 0.00 C ATOM 278 O CYS A 21 5.599 3.308 1.845 1.00 0.00 O ATOM 279 CB CYS A 21 2.831 3.908 1.223 1.00 0.00 C ATOM 280 SG CYS A 21 1.034 4.005 0.942 1.00 0.00 S ATOM 0 H CYS A 21 2.991 3.881 3.718 1.00 0.00 H new ATOM 0 HA CYS A 21 2.699 1.821 1.689 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.154 4.807 1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.338 3.902 0.258 1.00 0.00 H new ATOM 285 N TYR A 22 5.067 1.129 1.532 1.00 0.00 N ATOM 286 CA TYR A 22 6.434 0.688 1.289 1.00 0.00 C ATOM 287 C TYR A 22 6.861 0.951 -0.157 1.00 0.00 C ATOM 288 O TYR A 22 6.063 0.757 -1.071 1.00 0.00 O ATOM 289 CB TYR A 22 6.567 -0.799 1.604 1.00 0.00 C ATOM 290 CG TYR A 22 6.776 -1.087 3.071 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.055 -1.131 3.607 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.700 -1.313 3.919 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.260 -1.392 4.948 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.896 -1.575 5.262 1.00 0.00 C ATOM 295 CZ TYR A 22 7.176 -1.613 5.772 1.00 0.00 C ATOM 296 OH TYR A 22 7.374 -1.873 7.107 1.00 0.00 O ATOM 0 H TYR A 22 4.376 0.380 1.492 1.00 0.00 H new ATOM 0 HA TYR A 22 7.090 1.261 1.944 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.669 -1.316 1.265 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.404 -1.209 1.038 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.906 -0.958 2.964 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.695 -1.284 3.524 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.262 -1.423 5.349 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.049 -1.749 5.909 1.00 0.00 H new ATOM 0 HH TYR A 22 6.539 -1.722 7.597 1.00 0.00 H new ATOM 306 N PRO A 23 8.131 1.399 -0.378 1.00 0.00 N ATOM 307 CA PRO A 23 8.659 1.682 -1.728 1.00 0.00 C ATOM 308 C PRO A 23 8.870 0.395 -2.549 1.00 0.00 C ATOM 309 O PRO A 23 10.001 0.025 -2.898 1.00 0.00 O ATOM 310 CB PRO A 23 9.988 2.401 -1.441 1.00 0.00 C ATOM 311 CG PRO A 23 10.410 1.927 -0.090 1.00 0.00 C ATOM 312 CD PRO A 23 9.141 1.665 0.674 1.00 0.00 C ATOM 0 HA PRO A 23 7.974 2.277 -2.332 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.737 2.158 -2.195 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.861 3.483 -1.456 1.00 0.00 H new ATOM 0 HG2 PRO A 23 11.014 1.023 -0.165 1.00 0.00 H new ATOM 0 HG3 PRO A 23 11.020 2.677 0.413 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.249 0.814 1.346 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.861 2.522 1.287 1.00 0.00 H new ATOM 320 N THR A 24 7.755 -0.273 -2.843 1.00 0.00 N ATOM 321 CA THR A 24 7.762 -1.528 -3.594 1.00 0.00 C ATOM 322 C THR A 24 7.513 -1.275 -5.078 1.00 0.00 C ATOM 323 O THR A 24 6.850 -0.299 -5.443 1.00 0.00 O ATOM 324 CB THR A 24 6.699 -2.518 -3.050 1.00 0.00 C ATOM 325 OG1 THR A 24 5.377 -2.023 -3.298 1.00 0.00 O ATOM 326 CG2 THR A 24 6.872 -2.743 -1.552 1.00 0.00 C ATOM 0 H THR A 24 6.824 0.039 -2.568 1.00 0.00 H new ATOM 0 HA THR A 24 8.749 -1.974 -3.469 1.00 0.00 H new ATOM 0 HB THR A 24 6.839 -3.466 -3.570 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.164 -2.121 -4.250 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.113 -3.441 -1.199 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.862 -3.155 -1.358 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.764 -1.794 -1.027 1.00 0.00 H new ATOM 334 N PHE A 25 8.047 -2.160 -5.920 1.00 0.00 N ATOM 335 CA PHE A 25 7.891 -2.029 -7.361 1.00 0.00 C ATOM 336 C PHE A 25 6.901 -3.058 -7.916 1.00 0.00 C ATOM 337 O PHE A 25 6.848 -4.190 -7.430 1.00 0.00 O ATOM 338 CB PHE A 25 9.244 -2.162 -8.060 1.00 0.00 C ATOM 339 CG PHE A 25 9.865 -0.842 -8.435 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.493 -0.052 -7.479 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.817 -0.389 -9.743 1.00 0.00 C ATOM 342 CE1 PHE A 25 11.061 1.160 -7.825 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.383 0.821 -10.094 1.00 0.00 C ATOM 344 CZ PHE A 25 11.005 1.596 -9.135 1.00 0.00 C ATOM 0 H PHE A 25 8.589 -2.972 -5.626 1.00 0.00 H new ATOM 0 HA PHE A 25 7.486 -1.037 -7.560 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.929 -2.703 -7.407 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.120 -2.764 -8.960 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.538 -0.389 -6.454 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.331 -0.989 -10.498 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.547 1.764 -7.073 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.339 1.161 -11.118 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.447 2.542 -9.409 1.00 0.00 H new ATOM 354 N PRO A 26 6.100 -2.669 -8.953 1.00 0.00 N ATOM 355 CA PRO A 26 6.132 -1.325 -9.567 1.00 0.00 C ATOM 356 C PRO A 26 5.413 -0.261 -8.728 1.00 0.00 C ATOM 357 O PRO A 26 5.806 0.909 -8.732 1.00 0.00 O ATOM 358 CB PRO A 26 5.406 -1.510 -10.907 1.00 0.00 C ATOM 359 CG PRO A 26 5.058 -2.964 -11.008 1.00 0.00 C ATOM 360 CD PRO A 26 5.096 -3.518 -9.612 1.00 0.00 C ATOM 0 HA PRO A 26 7.157 -0.967 -9.662 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.509 -0.893 -10.950 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.042 -1.205 -11.738 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.070 -3.095 -11.449 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.766 -3.487 -11.651 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.124 -3.450 -9.123 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.385 -4.569 -9.601 1.00 0.00 H new ATOM 368 N GLU A 27 4.362 -0.684 -8.015 1.00 0.00 N ATOM 369 CA GLU A 27 3.575 0.217 -7.168 1.00 0.00 C ATOM 370 C GLU A 27 3.730 -0.144 -5.678 1.00 0.00 C ATOM 371 O GLU A 27 3.826 -1.329 -5.348 1.00 0.00 O ATOM 372 CB GLU A 27 2.088 0.213 -7.588 1.00 0.00 C ATOM 373 CG GLU A 27 1.475 -1.173 -7.806 1.00 0.00 C ATOM 374 CD GLU A 27 0.241 -1.133 -8.687 1.00 0.00 C ATOM 375 OE1 GLU A 27 -0.860 -0.880 -8.155 1.00 0.00 O ATOM 376 OE2 GLU A 27 0.377 -1.355 -9.908 1.00 0.00 O ATOM 0 H GLU A 27 4.037 -1.651 -8.009 1.00 0.00 H new ATOM 0 HA GLU A 27 3.960 1.227 -7.307 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.510 0.732 -6.823 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.986 0.787 -8.509 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.219 -1.828 -8.259 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.214 -1.607 -6.841 1.00 0.00 H new ATOM 383 N PRO A 28 3.750 0.870 -4.751 1.00 0.00 N ATOM 384 CA PRO A 28 3.907 0.632 -3.294 1.00 0.00 C ATOM 385 C PRO A 28 2.756 -0.171 -2.672 1.00 0.00 C ATOM 386 O PRO A 28 1.649 -0.205 -3.213 1.00 0.00 O ATOM 387 CB PRO A 28 3.953 2.044 -2.694 1.00 0.00 C ATOM 388 CG PRO A 28 3.323 2.931 -3.710 1.00 0.00 C ATOM 389 CD PRO A 28 3.639 2.322 -5.047 1.00 0.00 C ATOM 0 HA PRO A 28 4.795 0.033 -3.095 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.413 2.086 -1.748 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.979 2.350 -2.489 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.246 2.996 -3.556 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.717 3.945 -3.640 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.854 2.524 -5.775 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.566 2.719 -5.460 1.00 0.00 H new ATOM 397 N ILE A 29 3.047 -0.810 -1.532 1.00 0.00 N ATOM 398 CA ILE A 29 2.062 -1.623 -0.810 1.00 0.00 C ATOM 399 C ILE A 29 1.899 -1.097 0.620 1.00 0.00 C ATOM 400 O ILE A 29 2.816 -0.480 1.173 1.00 0.00 O ATOM 401 CB ILE A 29 2.471 -3.140 -0.777 1.00 0.00 C ATOM 402 CG1 ILE A 29 2.986 -3.644 -2.157 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.322 -4.032 -0.281 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.039 -3.441 -3.342 1.00 0.00 C ATOM 0 H ILE A 29 3.964 -0.778 -1.087 1.00 0.00 H new ATOM 0 HA ILE A 29 1.113 -1.545 -1.341 1.00 0.00 H new ATOM 0 HB ILE A 29 3.294 -3.214 -0.066 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.926 -3.139 -2.378 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.208 -4.708 -2.073 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.646 -5.073 -0.273 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.039 -3.733 0.728 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.465 -3.924 -0.945 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.503 -3.829 -4.249 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.105 -3.971 -3.156 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.834 -2.378 -3.466 1.00 0.00 H new ATOM 416 N CYS A 30 0.724 -1.354 1.205 1.00 0.00 N ATOM 417 CA CYS A 30 0.414 -0.923 2.566 1.00 0.00 C ATOM 418 C CYS A 30 0.807 -2.003 3.582 1.00 0.00 C ATOM 419 O CYS A 30 0.299 -3.129 3.530 1.00 0.00 O ATOM 420 CB CYS A 30 -1.082 -0.609 2.682 1.00 0.00 C ATOM 421 SG CYS A 30 -1.533 1.110 2.274 1.00 0.00 S ATOM 0 H CYS A 30 -0.033 -1.864 0.749 1.00 0.00 H new ATOM 0 HA CYS A 30 0.989 -0.023 2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.633 -1.281 2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.407 -0.824 3.700 1.00 0.00 H new ATOM 426 N GLY A 31 1.720 -1.649 4.494 1.00 0.00 N ATOM 427 CA GLY A 31 2.180 -2.584 5.513 1.00 0.00 C ATOM 428 C GLY A 31 2.722 -1.894 6.751 1.00 0.00 C ATOM 429 O GLY A 31 3.344 -0.832 6.653 1.00 0.00 O ATOM 0 H GLY A 31 2.150 -0.725 4.543 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.354 -3.236 5.799 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.957 -3.221 5.090 1.00 0.00 H new ATOM 433 N VAL A 32 2.483 -2.507 7.920 1.00 0.00 N ATOM 434 CA VAL A 32 2.952 -1.967 9.205 1.00 0.00 C ATOM 435 C VAL A 32 4.341 -2.512 9.562 1.00 0.00 C ATOM 436 O VAL A 32 5.302 -1.714 9.568 1.00 0.00 O ATOM 437 CB VAL A 32 1.964 -2.251 10.385 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.848 -1.219 10.422 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.367 -3.659 10.318 1.00 0.00 C ATOM 440 OXT VAL A 32 4.454 -3.730 9.823 1.00 0.00 O ATOM 0 H VAL A 32 1.965 -3.382 8.002 1.00 0.00 H new ATOM 0 HA VAL A 32 3.006 -0.887 9.070 1.00 0.00 H new ATOM 0 HB VAL A 32 2.548 -2.180 11.302 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.176 -1.440 11.251 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.276 -0.225 10.556 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.292 -1.251 9.485 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.688 -3.807 11.158 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.819 -3.778 9.383 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.168 -4.397 10.365 1.00 0.00 H new TER 450 VAL A 32