USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 16 THR OG1 : rot 67:sc= 0.352 USER MOD Set 1.2: A 18 SER OG : rot 124:sc= 1.1 USER MOD Set 1.3: A 23 THR OG1 : rot 170:sc= 1.24 USER MOD Single : A 1 CYS N :NH3+ 174:sc= 0.305 (180deg=0.219) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.74! K(o=-1.7!,f=-0.015) USER MOD Single : A 12 THR OG1 : rot 93:sc= 1.22 USER MOD Single : A 25 ASN : amide:sc= -0.696 X(o=-0.7,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.150 1.927 -5.652 1.00 0.00 N ATOM 2 CA CYS A 1 4.405 0.501 -5.547 1.00 0.00 C ATOM 3 C CYS A 1 3.928 -0.215 -6.799 1.00 0.00 C ATOM 4 O CYS A 1 4.462 -1.257 -7.166 1.00 0.00 O ATOM 5 CB CYS A 1 3.684 -0.061 -4.315 1.00 0.00 C ATOM 6 SG CYS A 1 3.878 0.979 -2.835 1.00 0.00 S ATOM 0 H3 CYS A 1 4.387 2.389 -4.751 1.00 0.00 H new ATOM 0 HA CYS A 1 5.478 0.340 -5.443 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.623 -0.167 -4.540 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.066 -1.059 -4.102 1.00 0.00 H new ATOM 11 N GLY A 2 2.898 0.345 -7.436 1.00 0.00 N ATOM 12 CA GLY A 2 2.339 -0.277 -8.625 1.00 0.00 C ATOM 13 C GLY A 2 1.717 -1.605 -8.262 1.00 0.00 C ATOM 14 O GLY A 2 1.662 -2.535 -9.063 1.00 0.00 O ATOM 0 H GLY A 2 2.444 1.213 -7.151 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.589 0.377 -9.070 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.119 -0.422 -9.372 1.00 0.00 H new ATOM 18 N GLU A 3 1.274 -1.673 -7.017 1.00 0.00 N ATOM 19 CA GLU A 3 0.676 -2.863 -6.456 1.00 0.00 C ATOM 20 C GLU A 3 -0.697 -2.539 -5.893 1.00 0.00 C ATOM 21 O GLU A 3 -0.943 -1.421 -5.433 1.00 0.00 O ATOM 22 CB GLU A 3 1.594 -3.403 -5.358 1.00 0.00 C ATOM 23 CG GLU A 3 1.025 -4.561 -4.566 1.00 0.00 C ATOM 24 CD GLU A 3 1.982 -5.063 -3.508 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.477 -4.243 -2.703 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.238 -6.277 -3.466 1.00 0.00 O ATOM 0 H GLU A 3 1.322 -0.891 -6.364 1.00 0.00 H new ATOM 0 HA GLU A 3 0.554 -3.620 -7.231 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.533 -3.719 -5.812 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.830 -2.591 -4.670 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.094 -4.250 -4.092 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.779 -5.377 -5.246 1.00 0.00 H new ATOM 33 N THR A 4 -1.578 -3.518 -5.918 1.00 0.00 N ATOM 34 CA THR A 4 -2.917 -3.345 -5.394 1.00 0.00 C ATOM 35 C THR A 4 -3.109 -4.174 -4.141 1.00 0.00 C ATOM 36 O THR A 4 -2.611 -5.292 -4.044 1.00 0.00 O ATOM 37 CB THR A 4 -4.001 -3.742 -6.413 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.691 -5.014 -6.997 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.145 -2.694 -7.508 1.00 0.00 C ATOM 0 H THR A 4 -1.389 -4.446 -6.297 1.00 0.00 H new ATOM 0 HA THR A 4 -3.025 -2.284 -5.169 1.00 0.00 H new ATOM 0 HB THR A 4 -4.949 -3.810 -5.879 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.388 -5.257 -7.642 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.918 -3.005 -8.210 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.423 -1.739 -7.063 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.197 -2.587 -8.036 1.00 0.00 H new ATOM 47 N CYS A 5 -3.856 -3.643 -3.194 1.00 0.00 N ATOM 48 CA CYS A 5 -4.124 -4.376 -1.971 1.00 0.00 C ATOM 49 C CYS A 5 -5.604 -4.660 -1.874 1.00 0.00 C ATOM 50 O CYS A 5 -6.236 -4.456 -0.842 1.00 0.00 O ATOM 51 CB CYS A 5 -3.614 -3.652 -0.722 1.00 0.00 C ATOM 52 SG CYS A 5 -4.450 -2.086 -0.313 1.00 0.00 S ATOM 0 H CYS A 5 -4.284 -2.719 -3.245 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.574 -5.316 -2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.710 -4.326 0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.551 -3.451 -0.851 1.00 0.00 H new ATOM 57 N VAL A 6 -6.143 -5.147 -2.980 1.00 0.00 N ATOM 58 CA VAL A 6 -7.552 -5.492 -3.067 1.00 0.00 C ATOM 59 C VAL A 6 -7.894 -6.514 -1.985 1.00 0.00 C ATOM 60 O VAL A 6 -8.995 -6.515 -1.437 1.00 0.00 O ATOM 61 CB VAL A 6 -7.914 -6.057 -4.456 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.422 -6.146 -4.622 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.303 -5.204 -5.560 1.00 0.00 C ATOM 0 H VAL A 6 -5.619 -5.314 -3.839 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.134 -4.583 -2.917 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.501 -7.063 -4.533 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.656 -6.547 -5.608 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.834 -6.803 -3.856 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.858 -5.152 -4.521 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.570 -5.620 -6.531 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.682 -4.185 -5.485 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.218 -5.196 -5.455 1.00 0.00 H new ATOM 73 N GLY A 7 -6.919 -7.358 -1.665 1.00 0.00 N ATOM 74 CA GLY A 7 -7.102 -8.352 -0.628 1.00 0.00 C ATOM 75 C GLY A 7 -6.538 -7.887 0.704 1.00 0.00 C ATOM 76 O GLY A 7 -6.255 -8.699 1.582 1.00 0.00 O ATOM 0 H GLY A 7 -6.001 -7.370 -2.109 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.164 -8.570 -0.517 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.615 -9.281 -0.925 1.00 0.00 H new ATOM 80 N GLY A 8 -6.374 -6.569 0.847 1.00 0.00 N ATOM 81 CA GLY A 8 -5.848 -5.996 2.074 1.00 0.00 C ATOM 82 C GLY A 8 -4.441 -6.460 2.381 1.00 0.00 C ATOM 83 O GLY A 8 -4.104 -6.717 3.535 1.00 0.00 O ATOM 0 H GLY A 8 -6.600 -5.885 0.125 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.858 -4.909 1.996 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.503 -6.262 2.904 1.00 0.00 H new ATOM 87 N THR A 9 -3.617 -6.578 1.349 1.00 0.00 N ATOM 88 CA THR A 9 -2.247 -7.029 1.524 1.00 0.00 C ATOM 89 C THR A 9 -1.321 -6.430 0.471 1.00 0.00 C ATOM 90 O THR A 9 -1.713 -6.250 -0.680 1.00 0.00 O ATOM 91 CB THR A 9 -2.170 -8.567 1.460 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.342 -9.089 0.815 1.00 0.00 O ATOM 93 CG2 THR A 9 -2.037 -9.169 2.851 1.00 0.00 C ATOM 0 H THR A 9 -3.874 -6.368 0.385 1.00 0.00 H new ATOM 0 HA THR A 9 -1.918 -6.690 2.506 1.00 0.00 H new ATOM 0 HB THR A 9 -1.285 -8.838 0.884 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.286 -10.067 0.776 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.985 -10.255 2.774 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.129 -8.795 3.324 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.902 -8.889 3.453 1.00 0.00 H new ATOM 101 N CYS A 10 -0.093 -6.133 0.879 1.00 0.00 N ATOM 102 CA CYS A 10 0.911 -5.568 -0.014 1.00 0.00 C ATOM 103 C CYS A 10 2.226 -6.310 0.172 1.00 0.00 C ATOM 104 O CYS A 10 2.638 -6.576 1.303 1.00 0.00 O ATOM 105 CB CYS A 10 1.126 -4.074 0.264 1.00 0.00 C ATOM 106 SG CYS A 10 -0.368 -3.041 0.095 1.00 0.00 S ATOM 0 H CYS A 10 0.234 -6.276 1.834 1.00 0.00 H new ATOM 0 HA CYS A 10 0.558 -5.678 -1.039 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.517 -3.960 1.275 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.889 -3.698 -0.417 1.00 0.00 H new ATOM 111 N ASN A 11 2.874 -6.649 -0.928 1.00 0.00 N ATOM 112 CA ASN A 11 4.143 -7.362 -0.884 1.00 0.00 C ATOM 113 C ASN A 11 5.304 -6.383 -0.939 1.00 0.00 C ATOM 114 O ASN A 11 6.380 -6.653 -0.402 1.00 0.00 O ATOM 115 CB ASN A 11 4.255 -8.371 -2.034 1.00 0.00 C ATOM 116 CG ASN A 11 3.376 -9.599 -1.844 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.420 -10.535 -2.640 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.573 -9.610 -0.789 1.00 0.00 N ATOM 0 H ASN A 11 2.542 -6.441 -1.870 1.00 0.00 H new ATOM 0 HA ASN A 11 4.183 -7.911 0.057 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.983 -7.879 -2.968 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.294 -8.687 -2.131 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.967 -10.412 -0.618 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.562 -8.816 -0.148 1.00 0.00 H new ATOM 125 N THR A 12 5.088 -5.248 -1.597 1.00 0.00 N ATOM 126 CA THR A 12 6.126 -4.235 -1.727 1.00 0.00 C ATOM 127 C THR A 12 6.516 -3.673 -0.363 1.00 0.00 C ATOM 128 O THR A 12 5.678 -3.136 0.371 1.00 0.00 O ATOM 129 CB THR A 12 5.673 -3.069 -2.613 1.00 0.00 C ATOM 130 OG1 THR A 12 4.807 -3.540 -3.653 1.00 0.00 O ATOM 131 CG2 THR A 12 6.873 -2.375 -3.240 1.00 0.00 C ATOM 0 H THR A 12 4.205 -5.008 -2.047 1.00 0.00 H new ATOM 0 HA THR A 12 6.982 -4.728 -2.188 1.00 0.00 H new ATOM 0 HB THR A 12 5.135 -2.359 -1.985 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.874 -3.465 -3.361 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.531 -1.550 -3.865 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.522 -1.989 -2.454 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.427 -3.088 -3.851 1.00 0.00 H new ATOM 139 N PRO A 13 7.797 -3.786 0.002 1.00 0.00 N ATOM 140 CA PRO A 13 8.290 -3.294 1.280 1.00 0.00 C ATOM 141 C PRO A 13 8.181 -1.780 1.407 1.00 0.00 C ATOM 142 O PRO A 13 8.787 -1.025 0.637 1.00 0.00 O ATOM 143 CB PRO A 13 9.758 -3.711 1.303 1.00 0.00 C ATOM 144 CG PRO A 13 9.894 -4.749 0.241 1.00 0.00 C ATOM 145 CD PRO A 13 8.861 -4.415 -0.794 1.00 0.00 C ATOM 0 HA PRO A 13 7.706 -3.699 2.106 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.411 -2.860 1.106 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.038 -4.109 2.279 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.895 -4.739 -0.189 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.732 -5.747 0.647 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.253 -3.738 -1.553 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.506 -5.305 -1.313 1.00 0.00 H new ATOM 153 N GLY A 14 7.408 -1.356 2.386 1.00 0.00 N ATOM 154 CA GLY A 14 7.213 0.054 2.636 1.00 0.00 C ATOM 155 C GLY A 14 5.915 0.552 2.057 1.00 0.00 C ATOM 156 O GLY A 14 5.662 1.756 2.024 1.00 0.00 O ATOM 0 H GLY A 14 6.903 -1.972 3.023 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.226 0.237 3.710 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.042 0.617 2.207 1.00 0.00 H new ATOM 160 N CYS A 15 5.095 -0.373 1.593 1.00 0.00 N ATOM 161 CA CYS A 15 3.816 -0.007 1.007 1.00 0.00 C ATOM 162 C CYS A 15 2.653 -0.314 1.941 1.00 0.00 C ATOM 163 O CYS A 15 2.458 -1.450 2.373 1.00 0.00 O ATOM 164 CB CYS A 15 3.642 -0.705 -0.336 1.00 0.00 C ATOM 165 SG CYS A 15 4.899 -0.202 -1.549 1.00 0.00 S ATOM 0 H CYS A 15 5.288 -1.374 1.609 1.00 0.00 H new ATOM 0 HA CYS A 15 3.814 1.071 0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.693 -1.784 -0.190 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.651 -0.483 -0.731 1.00 0.00 H new ATOM 170 N THR A 16 1.880 0.720 2.234 1.00 0.00 N ATOM 171 CA THR A 16 0.719 0.617 3.093 1.00 0.00 C ATOM 172 C THR A 16 -0.532 0.392 2.258 1.00 0.00 C ATOM 173 O THR A 16 -0.666 0.952 1.169 1.00 0.00 O ATOM 174 CB THR A 16 0.550 1.893 3.936 1.00 0.00 C ATOM 175 OG1 THR A 16 0.877 3.049 3.147 1.00 0.00 O ATOM 176 CG2 THR A 16 1.434 1.846 5.170 1.00 0.00 C ATOM 0 H THR A 16 2.045 1.661 1.877 1.00 0.00 H new ATOM 0 HA THR A 16 0.866 -0.231 3.762 1.00 0.00 H new ATOM 0 HB THR A 16 -0.490 1.956 4.257 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.213 3.157 2.434 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.298 2.759 5.750 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.162 0.984 5.780 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.478 1.761 4.867 1.00 0.00 H new ATOM 184 N CYS A 17 -1.446 -0.425 2.751 1.00 0.00 N ATOM 185 CA CYS A 17 -2.665 -0.693 2.015 1.00 0.00 C ATOM 186 C CYS A 17 -3.602 0.507 2.045 1.00 0.00 C ATOM 187 O CYS A 17 -3.843 1.112 3.090 1.00 0.00 O ATOM 188 CB CYS A 17 -3.388 -1.928 2.552 1.00 0.00 C ATOM 189 SG CYS A 17 -4.929 -2.326 1.651 1.00 0.00 S ATOM 0 H CYS A 17 -1.368 -0.908 3.646 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.375 -0.887 0.982 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.715 -2.784 2.499 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.623 -1.772 3.605 1.00 0.00 H new ATOM 194 N SER A 18 -4.126 0.819 0.884 1.00 0.00 N ATOM 195 CA SER A 18 -5.060 1.907 0.691 1.00 0.00 C ATOM 196 C SER A 18 -5.994 1.480 -0.424 1.00 0.00 C ATOM 197 O SER A 18 -5.922 1.989 -1.543 1.00 0.00 O ATOM 198 CB SER A 18 -4.318 3.197 0.334 1.00 0.00 C ATOM 199 OG SER A 18 -3.334 3.497 1.312 1.00 0.00 O ATOM 0 H SER A 18 -3.911 0.312 0.025 1.00 0.00 H new ATOM 0 HA SER A 18 -5.621 2.115 1.602 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.847 3.093 -0.643 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.027 4.022 0.259 1.00 0.00 H new ATOM 0 HG SER A 18 -2.459 3.585 0.879 1.00 0.00 H new ATOM 205 N TRP A 19 -6.801 0.463 -0.097 1.00 0.00 N ATOM 206 CA TRP A 19 -7.732 -0.178 -1.025 1.00 0.00 C ATOM 207 C TRP A 19 -8.222 0.750 -2.135 1.00 0.00 C ATOM 208 O TRP A 19 -8.673 1.867 -1.881 1.00 0.00 O ATOM 209 CB TRP A 19 -8.937 -0.760 -0.276 1.00 0.00 C ATOM 210 CG TRP A 19 -9.592 -1.861 -1.047 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.371 -3.198 -0.911 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.526 -1.715 -2.122 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.113 -3.894 -1.833 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.831 -3.006 -2.587 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.135 -0.615 -2.733 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.716 -3.224 -3.640 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -12.006 -0.833 -3.776 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.289 -2.125 -4.222 1.00 0.00 C ATOM 0 H TRP A 19 -6.823 0.057 0.839 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.167 -0.979 -1.501 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.614 -1.138 0.694 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.662 0.031 -0.084 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.709 -3.645 -0.184 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.127 -4.908 -1.939 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.926 0.388 -2.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.942 -4.222 -3.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.479 0.010 -4.258 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.975 -2.261 -5.045 1.00 0.00 H new ATOM 229 N PRO A 20 -8.129 0.285 -3.393 1.00 0.00 N ATOM 230 CA PRO A 20 -7.601 -1.036 -3.731 1.00 0.00 C ATOM 231 C PRO A 20 -6.139 -1.009 -4.163 1.00 0.00 C ATOM 232 O PRO A 20 -5.693 -1.888 -4.891 1.00 0.00 O ATOM 233 CB PRO A 20 -8.475 -1.403 -4.926 1.00 0.00 C ATOM 234 CG PRO A 20 -8.730 -0.100 -5.627 1.00 0.00 C ATOM 235 CD PRO A 20 -8.544 1.005 -4.605 1.00 0.00 C ATOM 0 HA PRO A 20 -7.626 -1.724 -2.886 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.971 -2.113 -5.582 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.407 -1.870 -4.607 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.041 0.029 -6.462 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.739 -0.076 -6.039 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.789 1.723 -4.924 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.467 1.563 -4.444 1.00 0.00 H new ATOM 243 N VAL A 21 -5.406 0.009 -3.750 1.00 0.00 N ATOM 244 CA VAL A 21 -4.013 0.144 -4.163 1.00 0.00 C ATOM 245 C VAL A 21 -3.052 0.387 -3.002 1.00 0.00 C ATOM 246 O VAL A 21 -3.392 1.026 -2.014 1.00 0.00 O ATOM 247 CB VAL A 21 -3.879 1.287 -5.187 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.233 0.797 -6.583 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.786 2.442 -4.797 1.00 0.00 C ATOM 0 H VAL A 21 -5.744 0.750 -3.135 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.732 -0.810 -4.610 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.844 1.630 -5.191 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.133 1.618 -7.293 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.560 -0.012 -6.866 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.261 0.434 -6.591 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.685 3.246 -5.526 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.821 2.100 -4.774 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.503 2.809 -3.810 1.00 0.00 H new ATOM 259 N CYS A 22 -1.842 -0.133 -3.143 1.00 0.00 N ATOM 260 CA CYS A 22 -0.813 0.021 -2.125 1.00 0.00 C ATOM 261 C CYS A 22 -0.103 1.364 -2.277 1.00 0.00 C ATOM 262 O CYS A 22 0.469 1.663 -3.330 1.00 0.00 O ATOM 263 CB CYS A 22 0.194 -1.130 -2.223 1.00 0.00 C ATOM 264 SG CYS A 22 -0.543 -2.770 -1.912 1.00 0.00 S ATOM 0 H CYS A 22 -1.547 -0.669 -3.959 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.286 -0.005 -1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.644 -1.125 -3.216 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.999 -0.960 -1.507 1.00 0.00 H new ATOM 269 N THR A 23 -0.140 2.167 -1.224 1.00 0.00 N ATOM 270 CA THR A 23 0.502 3.468 -1.230 1.00 0.00 C ATOM 271 C THR A 23 1.857 3.391 -0.554 1.00 0.00 C ATOM 272 O THR A 23 2.044 2.646 0.402 1.00 0.00 O ATOM 273 CB THR A 23 -0.347 4.534 -0.512 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.707 4.073 0.799 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.603 4.859 -1.306 1.00 0.00 C ATOM 0 H THR A 23 -0.612 1.936 -0.350 1.00 0.00 H new ATOM 0 HA THR A 23 0.616 3.759 -2.274 1.00 0.00 H new ATOM 0 HB THR A 23 0.250 5.442 -0.427 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.105 4.810 1.307 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.183 5.614 -0.776 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.324 5.239 -2.289 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.203 3.957 -1.423 1.00 0.00 H new ATOM 283 N ARG A 24 2.793 4.176 -1.030 1.00 0.00 N ATOM 284 CA ARG A 24 4.107 4.206 -0.441 1.00 0.00 C ATOM 285 C ARG A 24 4.281 5.528 0.281 1.00 0.00 C ATOM 286 O ARG A 24 4.260 6.584 -0.344 1.00 0.00 O ATOM 287 CB ARG A 24 5.180 4.016 -1.509 1.00 0.00 C ATOM 288 CG ARG A 24 6.375 3.220 -1.017 1.00 0.00 C ATOM 289 CD ARG A 24 7.164 2.639 -2.174 1.00 0.00 C ATOM 290 NE ARG A 24 8.031 1.544 -1.744 1.00 0.00 N ATOM 291 CZ ARG A 24 8.735 0.784 -2.578 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.667 0.993 -3.891 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.490 -0.200 -2.098 1.00 0.00 N ATOM 0 H ARG A 24 2.668 4.803 -1.825 1.00 0.00 H new ATOM 0 HA ARG A 24 4.213 3.388 0.271 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.742 3.509 -2.369 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.519 4.993 -1.853 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.022 3.863 -0.419 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.035 2.415 -0.365 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.476 2.279 -2.939 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.768 3.422 -2.632 1.00 0.00 H new ATOM 0 HE ARG A 24 8.100 1.351 -0.745 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.074 1.737 -4.259 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.208 0.409 -4.529 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.528 -0.370 -1.093 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.031 -0.785 -2.735 1.00 0.00 H new ATOM 307 N ASN A 25 4.410 5.442 1.602 1.00 0.00 N ATOM 308 CA ASN A 25 4.561 6.605 2.492 1.00 0.00 C ATOM 309 C ASN A 25 3.541 7.716 2.207 1.00 0.00 C ATOM 310 O ASN A 25 3.811 8.892 2.444 1.00 0.00 O ATOM 311 CB ASN A 25 6.008 7.153 2.487 1.00 0.00 C ATOM 312 CG ASN A 25 6.479 7.712 1.151 1.00 0.00 C ATOM 313 OD1 ASN A 25 5.988 8.729 0.670 1.00 0.00 O ATOM 314 ND2 ASN A 25 7.454 7.049 0.545 1.00 0.00 N ATOM 0 H ASN A 25 4.413 4.551 2.099 1.00 0.00 H new ATOM 0 HA ASN A 25 4.348 6.240 3.497 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.086 7.937 3.240 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.685 6.353 2.788 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.818 7.381 -0.348 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.840 6.207 0.972 1.00 0.00 H new ATOM 321 N GLY A 26 2.349 7.337 1.750 1.00 0.00 N ATOM 322 CA GLY A 26 1.317 8.328 1.502 1.00 0.00 C ATOM 323 C GLY A 26 0.795 8.355 0.073 1.00 0.00 C ATOM 324 O GLY A 26 -0.344 8.757 -0.159 1.00 0.00 O ATOM 0 H GLY A 26 2.082 6.373 1.549 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.482 8.140 2.177 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.711 9.314 1.750 1.00 0.00 H new ATOM 328 N LEU A 27 1.612 7.954 -0.891 1.00 0.00 N ATOM 329 CA LEU A 27 1.188 7.977 -2.290 1.00 0.00 C ATOM 330 C LEU A 27 1.616 6.709 -3.015 1.00 0.00 C ATOM 331 O LEU A 27 2.693 6.180 -2.767 1.00 0.00 O ATOM 332 CB LEU A 27 1.735 9.219 -3.018 1.00 0.00 C ATOM 333 CG LEU A 27 3.261 9.296 -3.180 1.00 0.00 C ATOM 334 CD1 LEU A 27 3.622 10.280 -4.281 1.00 0.00 C ATOM 335 CD2 LEU A 27 3.929 9.712 -1.876 1.00 0.00 C ATOM 0 H LEU A 27 2.561 7.612 -0.737 1.00 0.00 H new ATOM 0 HA LEU A 27 0.099 8.027 -2.299 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.283 9.261 -4.009 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.403 10.106 -2.478 1.00 0.00 H new ATOM 0 HG LEU A 27 3.622 8.304 -3.451 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.706 10.326 -4.387 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.179 9.952 -5.222 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.240 11.268 -4.025 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.009 9.759 -2.019 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.560 10.693 -1.575 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.697 8.983 -1.100 1.00 0.00 H new ATOM 347 N PRO A 28 0.762 6.190 -3.913 1.00 0.00 N ATOM 348 CA PRO A 28 1.044 4.960 -4.662 1.00 0.00 C ATOM 349 C PRO A 28 2.327 5.029 -5.487 1.00 0.00 C ATOM 350 O PRO A 28 2.375 5.657 -6.542 1.00 0.00 O ATOM 351 CB PRO A 28 -0.169 4.807 -5.583 1.00 0.00 C ATOM 352 CG PRO A 28 -1.247 5.606 -4.939 1.00 0.00 C ATOM 353 CD PRO A 28 -0.557 6.750 -4.254 1.00 0.00 C ATOM 0 HA PRO A 28 1.199 4.120 -3.985 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.049 5.174 -6.586 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.459 3.761 -5.683 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.961 5.967 -5.679 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -1.807 5.003 -4.224 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.470 7.618 -4.908 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.099 7.074 -3.366 1.00 0.00 H new ATOM 361 N VAL A 29 3.349 4.340 -5.002 1.00 0.00 N ATOM 362 CA VAL A 29 4.642 4.265 -5.675 1.00 0.00 C ATOM 363 C VAL A 29 5.119 2.822 -5.570 1.00 0.00 C ATOM 364 O VAL A 29 6.302 2.525 -5.391 1.00 0.00 O ATOM 365 CB VAL A 29 5.702 5.219 -5.056 1.00 0.00 C ATOM 366 CG1 VAL A 29 6.923 5.336 -5.961 1.00 0.00 C ATOM 367 CG2 VAL A 29 5.119 6.598 -4.788 1.00 0.00 C ATOM 0 H VAL A 29 3.307 3.815 -4.129 1.00 0.00 H new ATOM 0 HA VAL A 29 4.520 4.580 -6.711 1.00 0.00 H new ATOM 0 HB VAL A 29 6.010 4.787 -4.104 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.650 6.009 -5.506 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.373 4.352 -6.094 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.621 5.731 -6.931 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.887 7.240 -4.355 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.768 7.033 -5.724 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.284 6.511 -4.092 1.00 0.00 H new TER 377 VAL A 29