USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 229 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 Single : A 1 ASP N :NH3+ -140:sc= 0.0275 (180deg=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -1.99 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -173:sc= -0.0456 (180deg=-0.143) USER MOD Single : A 20 THR OG1 : rot 30:sc= 0.346 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.875 -6.870 4.697 1.00 0.00 N ATOM 2 CA ASP A 1 1.683 -6.420 3.323 1.00 0.00 C ATOM 3 C ASP A 1 2.558 -7.220 2.362 1.00 0.00 C ATOM 4 O ASP A 1 3.391 -8.021 2.787 1.00 0.00 O ATOM 5 CB ASP A 1 2.003 -4.930 3.203 1.00 0.00 C ATOM 6 CG ASP A 1 0.968 -4.179 2.389 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.017 -3.692 2.984 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.142 -4.078 1.157 1.00 0.00 O ATOM 0 H1 ASP A 1 0.958 -6.888 5.188 1.00 0.00 H new ATOM 0 H2 ASP A 1 2.285 -7.826 4.695 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.519 -6.218 5.189 1.00 0.00 H new ATOM 0 HA ASP A 1 0.639 -6.582 3.056 1.00 0.00 H new ATOM 0 HB2 ASP A 1 2.064 -4.493 4.200 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.983 -4.808 2.741 1.00 0.00 H new ATOM 13 N ILE A 2 2.361 -6.998 1.067 1.00 0.00 N ATOM 14 CA ILE A 2 3.132 -7.698 0.047 1.00 0.00 C ATOM 15 C ILE A 2 4.628 -7.598 0.324 1.00 0.00 C ATOM 16 O ILE A 2 5.378 -8.543 0.083 1.00 0.00 O ATOM 17 CB ILE A 2 2.843 -7.139 -1.359 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.336 -7.114 -1.622 1.00 0.00 C ATOM 19 CG2 ILE A 2 3.556 -7.969 -2.415 1.00 0.00 C ATOM 20 CD1 ILE A 2 0.777 -5.720 -1.801 1.00 0.00 C ATOM 0 H ILE A 2 1.674 -6.339 0.699 1.00 0.00 H new ATOM 0 HA ILE A 2 2.827 -8.744 0.083 1.00 0.00 H new ATOM 0 HB ILE A 2 3.219 -6.117 -1.412 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.122 -7.700 -2.516 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.822 -7.599 -0.792 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.342 -7.562 -3.403 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.631 -7.941 -2.236 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.207 -9.000 -2.364 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.296 -5.779 -1.984 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.960 -5.136 -0.899 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.264 -5.239 -2.649 1.00 0.00 H new ATOM 32 N GLY A 3 5.055 -6.447 0.833 1.00 0.00 N ATOM 33 CA GLY A 3 6.460 -6.245 1.136 1.00 0.00 C ATOM 34 C GLY A 3 6.683 -5.133 2.141 1.00 0.00 C ATOM 35 O GLY A 3 7.172 -4.059 1.791 1.00 0.00 O ATOM 0 H GLY A 3 4.453 -5.650 1.041 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.881 -7.172 1.525 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.997 -6.012 0.216 1.00 0.00 H new ATOM 39 N MET A 4 6.321 -5.388 3.394 1.00 0.00 N ATOM 40 CA MET A 4 6.484 -4.399 4.453 1.00 0.00 C ATOM 41 C MET A 4 7.912 -4.408 4.991 1.00 0.00 C ATOM 42 O MET A 4 8.331 -3.480 5.680 1.00 0.00 O ATOM 43 CB MET A 4 5.497 -4.671 5.590 1.00 0.00 C ATOM 44 CG MET A 4 4.625 -3.474 5.936 1.00 0.00 C ATOM 45 SD MET A 4 4.358 -3.300 7.711 1.00 0.00 S ATOM 46 CE MET A 4 5.536 -2.009 8.105 1.00 0.00 C ATOM 0 H MET A 4 5.913 -6.271 3.701 1.00 0.00 H new ATOM 0 HA MET A 4 6.280 -3.415 4.031 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.857 -5.508 5.312 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.052 -4.975 6.478 1.00 0.00 H new ATOM 0 HG2 MET A 4 5.091 -2.567 5.552 1.00 0.00 H new ATOM 0 HG3 MET A 4 3.662 -3.574 5.436 1.00 0.00 H new ATOM 0 HE1 MET A 4 5.491 -1.788 9.171 1.00 0.00 H new ATOM 0 HE2 MET A 4 6.541 -2.342 7.846 1.00 0.00 H new ATOM 0 HE3 MET A 4 5.294 -1.110 7.538 1.00 0.00 H new ATOM 56 N GLY A 5 8.653 -5.464 4.671 1.00 0.00 N ATOM 57 CA GLY A 5 10.025 -5.574 5.130 1.00 0.00 C ATOM 58 C GLY A 5 10.971 -4.684 4.349 1.00 0.00 C ATOM 59 O GLY A 5 12.080 -4.397 4.800 1.00 0.00 O ATOM 0 H GLY A 5 8.328 -6.245 4.102 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.073 -5.311 6.187 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.352 -6.610 5.044 1.00 0.00 H new ATOM 63 N VAL A 6 10.534 -4.247 3.172 1.00 0.00 N ATOM 64 CA VAL A 6 11.350 -3.384 2.326 1.00 0.00 C ATOM 65 C VAL A 6 11.217 -1.923 2.739 1.00 0.00 C ATOM 66 O VAL A 6 12.156 -1.138 2.600 1.00 0.00 O ATOM 67 CB VAL A 6 10.962 -3.525 0.842 1.00 0.00 C ATOM 68 CG1 VAL A 6 9.677 -2.764 0.552 1.00 0.00 C ATOM 69 CG2 VAL A 6 12.092 -3.039 -0.052 1.00 0.00 C ATOM 0 H VAL A 6 9.620 -4.476 2.783 1.00 0.00 H new ATOM 0 HA VAL A 6 12.385 -3.701 2.455 1.00 0.00 H new ATOM 0 HB VAL A 6 10.788 -4.580 0.628 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.418 -2.875 -0.501 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.871 -3.163 1.168 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.820 -1.708 0.781 1.00 0.00 H new ATOM 0 HG21 VAL A 6 11.801 -3.146 -1.097 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.300 -1.990 0.162 1.00 0.00 H new ATOM 0 HG23 VAL A 6 12.987 -3.632 0.138 1.00 0.00 H new ATOM 79 N THR A 7 10.043 -1.562 3.248 1.00 0.00 N ATOM 80 CA THR A 7 9.785 -0.195 3.681 1.00 0.00 C ATOM 81 C THR A 7 10.389 0.069 5.056 1.00 0.00 C ATOM 82 O THR A 7 10.915 1.152 5.316 1.00 0.00 O ATOM 83 CB THR A 7 8.275 0.103 3.731 1.00 0.00 C ATOM 84 OG1 THR A 7 8.044 1.353 4.391 1.00 0.00 O ATOM 85 CG2 THR A 7 7.528 -1.005 4.458 1.00 0.00 C ATOM 0 H THR A 7 9.255 -2.199 3.370 1.00 0.00 H new ATOM 0 HA THR A 7 10.253 0.462 2.948 1.00 0.00 H new ATOM 0 HB THR A 7 7.904 0.158 2.707 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.082 1.536 4.417 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.463 -0.772 4.481 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.682 -1.950 3.937 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.903 -1.088 5.478 1.00 0.00 H new ATOM 93 N TYR A 8 10.312 -0.926 5.932 1.00 0.00 N ATOM 94 CA TYR A 8 10.851 -0.800 7.281 1.00 0.00 C ATOM 95 C TYR A 8 12.376 -0.799 7.261 1.00 0.00 C ATOM 96 O TYR A 8 13.022 -0.439 8.246 1.00 0.00 O ATOM 97 CB TYR A 8 10.341 -1.940 8.165 1.00 0.00 C ATOM 98 CG TYR A 8 10.643 -1.748 9.634 1.00 0.00 C ATOM 99 CD1 TYR A 8 11.846 -2.179 10.178 1.00 0.00 C ATOM 100 CD2 TYR A 8 9.724 -1.137 10.478 1.00 0.00 C ATOM 101 CE1 TYR A 8 12.126 -2.006 11.520 1.00 0.00 C ATOM 102 CE2 TYR A 8 9.995 -0.959 11.821 1.00 0.00 C ATOM 103 CZ TYR A 8 11.197 -1.396 12.337 1.00 0.00 C ATOM 104 OH TYR A 8 11.471 -1.222 13.674 1.00 0.00 O ATOM 0 H TYR A 8 9.882 -1.829 5.732 1.00 0.00 H new ATOM 0 HA TYR A 8 10.511 0.150 7.693 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.263 -2.036 8.034 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.788 -2.876 7.830 1.00 0.00 H new ATOM 0 HD1 TYR A 8 12.575 -2.658 9.541 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.781 -0.795 10.077 1.00 0.00 H new ATOM 0 HE1 TYR A 8 13.067 -2.346 11.927 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.270 -0.481 12.463 1.00 0.00 H new ATOM 0 HH TYR A 8 10.714 -0.776 14.108 1.00 0.00 H new ATOM 114 N LEU A 9 12.946 -1.205 6.132 1.00 0.00 N ATOM 115 CA LEU A 9 14.397 -1.251 5.981 1.00 0.00 C ATOM 116 C LEU A 9 14.880 -0.162 5.029 1.00 0.00 C ATOM 117 O LEU A 9 16.006 0.322 5.143 1.00 0.00 O ATOM 118 CB LEU A 9 14.832 -2.624 5.467 1.00 0.00 C ATOM 119 CG LEU A 9 15.455 -3.562 6.501 1.00 0.00 C ATOM 120 CD1 LEU A 9 15.807 -4.899 5.867 1.00 0.00 C ATOM 121 CD2 LEU A 9 16.689 -2.924 7.124 1.00 0.00 C ATOM 0 H LEU A 9 12.426 -1.507 5.308 1.00 0.00 H new ATOM 0 HA LEU A 9 14.846 -1.077 6.959 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.963 -3.119 5.034 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.550 -2.477 4.660 1.00 0.00 H new ATOM 0 HG LEU A 9 14.724 -3.739 7.290 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.249 -5.553 6.619 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.904 -5.362 5.469 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.520 -4.742 5.058 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.120 -3.605 7.858 1.00 0.00 H new ATOM 0 HD22 LEU A 9 17.424 -2.717 6.346 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.408 -1.992 7.615 1.00 0.00 H new ATOM 133 N ALA A 10 14.020 0.220 4.090 1.00 0.00 N ATOM 134 CA ALA A 10 14.358 1.255 3.121 1.00 0.00 C ATOM 135 C ALA A 10 13.720 2.588 3.496 1.00 0.00 C ATOM 136 O ALA A 10 14.413 3.588 3.690 1.00 0.00 O ATOM 137 CB ALA A 10 13.923 0.833 1.725 1.00 0.00 C ATOM 0 H ALA A 10 13.085 -0.172 3.980 1.00 0.00 H new ATOM 0 HA ALA A 10 15.440 1.386 3.129 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.182 1.615 1.011 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.430 -0.092 1.450 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.845 0.673 1.713 1.00 0.00 H new ATOM 143 N LEU A 11 12.395 2.597 3.596 1.00 0.00 N ATOM 144 CA LEU A 11 11.662 3.808 3.947 1.00 0.00 C ATOM 145 C LEU A 11 11.922 4.200 5.398 1.00 0.00 C ATOM 146 O LEU A 11 11.582 5.305 5.824 1.00 0.00 O ATOM 147 CB LEU A 11 10.163 3.604 3.722 1.00 0.00 C ATOM 148 CG LEU A 11 9.668 3.790 2.288 1.00 0.00 C ATOM 149 CD1 LEU A 11 8.184 3.472 2.190 1.00 0.00 C ATOM 150 CD2 LEU A 11 9.944 5.208 1.808 1.00 0.00 C ATOM 0 H LEU A 11 11.806 1.779 3.439 1.00 0.00 H new ATOM 0 HA LEU A 11 12.013 4.615 3.304 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.901 2.597 4.048 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.622 4.298 4.365 1.00 0.00 H new ATOM 0 HG LEU A 11 10.210 3.098 1.644 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.849 3.610 1.162 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.013 2.439 2.492 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.625 4.139 2.846 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.585 5.322 0.785 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.429 5.918 2.455 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.016 5.401 1.840 1.00 0.00 H new ATOM 162 N LEU A 12 12.527 3.289 6.152 1.00 0.00 N ATOM 163 CA LEU A 12 12.835 3.540 7.556 1.00 0.00 C ATOM 164 C LEU A 12 14.320 3.832 7.744 1.00 0.00 C ATOM 165 O LEU A 12 14.698 4.692 8.538 1.00 0.00 O ATOM 166 CB LEU A 12 12.428 2.338 8.410 1.00 0.00 C ATOM 167 CG LEU A 12 11.409 2.615 9.516 1.00 0.00 C ATOM 168 CD1 LEU A 12 9.995 2.591 8.957 1.00 0.00 C ATOM 169 CD2 LEU A 12 11.556 1.603 10.643 1.00 0.00 C ATOM 0 H LEU A 12 12.814 2.370 5.815 1.00 0.00 H new ATOM 0 HA LEU A 12 12.268 4.414 7.876 1.00 0.00 H new ATOM 0 HB2 LEU A 12 12.020 1.571 7.751 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.326 1.921 8.867 1.00 0.00 H new ATOM 0 HG LEU A 12 11.601 3.609 9.920 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.284 2.790 9.758 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.896 3.355 8.186 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.791 1.611 8.526 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.823 1.816 11.421 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.391 0.598 10.254 1.00 0.00 H new ATOM 0 HD23 LEU A 12 12.560 1.669 11.063 1.00 0.00 H new ATOM 181 N ALA A 13 15.158 3.111 7.006 1.00 0.00 N ATOM 182 CA ALA A 13 16.601 3.296 7.088 1.00 0.00 C ATOM 183 C ALA A 13 17.118 4.110 5.906 1.00 0.00 C ATOM 184 O ALA A 13 17.672 5.195 6.083 1.00 0.00 O ATOM 185 CB ALA A 13 17.303 1.948 7.150 1.00 0.00 C ATOM 0 H ALA A 13 14.862 2.393 6.345 1.00 0.00 H new ATOM 0 HA ALA A 13 16.820 3.850 8.001 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.380 2.101 7.211 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.964 1.401 8.030 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.068 1.374 6.254 1.00 0.00 H new ATOM 191 N ALA A 14 16.935 3.579 4.702 1.00 0.00 N ATOM 192 CA ALA A 14 17.382 4.257 3.492 1.00 0.00 C ATOM 193 C ALA A 14 16.847 5.684 3.432 1.00 0.00 C ATOM 194 O ALA A 14 17.418 6.544 2.762 1.00 0.00 O ATOM 195 CB ALA A 14 16.949 3.477 2.259 1.00 0.00 C ATOM 0 H ALA A 14 16.480 2.681 4.539 1.00 0.00 H new ATOM 0 HA ALA A 14 18.471 4.306 3.514 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.290 3.995 1.363 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.385 2.478 2.289 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.862 3.398 2.241 1.00 0.00 H new ATOM 201 N PHE A 15 15.747 5.928 4.137 1.00 0.00 N ATOM 202 CA PHE A 15 15.134 7.250 4.163 1.00 0.00 C ATOM 203 C PHE A 15 16.051 8.262 4.844 1.00 0.00 C ATOM 204 O PHE A 15 16.037 9.449 4.518 1.00 0.00 O ATOM 205 CB PHE A 15 13.787 7.197 4.888 1.00 0.00 C ATOM 206 CG PHE A 15 12.819 8.252 4.432 1.00 0.00 C ATOM 207 CD1 PHE A 15 12.026 8.047 3.314 1.00 0.00 C ATOM 208 CD2 PHE A 15 12.703 9.448 5.122 1.00 0.00 C ATOM 209 CE1 PHE A 15 11.135 9.016 2.893 1.00 0.00 C ATOM 210 CE2 PHE A 15 11.812 10.420 4.705 1.00 0.00 C ATOM 211 CZ PHE A 15 11.028 10.204 3.589 1.00 0.00 C ATOM 0 H PHE A 15 15.262 5.227 4.698 1.00 0.00 H new ATOM 0 HA PHE A 15 14.972 7.568 3.133 1.00 0.00 H new ATOM 0 HB2 PHE A 15 13.340 6.215 4.736 1.00 0.00 H new ATOM 0 HB3 PHE A 15 13.955 7.308 5.959 1.00 0.00 H new ATOM 0 HD1 PHE A 15 12.105 7.120 2.766 1.00 0.00 H new ATOM 0 HD2 PHE A 15 13.315 9.623 5.995 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.523 8.844 2.020 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.729 11.348 5.252 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.333 10.963 3.261 1.00 0.00 H new ATOM 221 N LYS A 16 16.847 7.784 5.794 1.00 0.00 N ATOM 222 CA LYS A 16 17.772 8.644 6.522 1.00 0.00 C ATOM 223 C LYS A 16 18.907 9.113 5.617 1.00 0.00 C ATOM 224 O LYS A 16 19.672 10.008 5.976 1.00 0.00 O ATOM 225 CB LYS A 16 18.345 7.903 7.733 1.00 0.00 C ATOM 226 CG LYS A 16 17.376 7.801 8.898 1.00 0.00 C ATOM 227 CD LYS A 16 16.968 6.361 9.160 1.00 0.00 C ATOM 228 CE LYS A 16 17.863 5.710 10.203 1.00 0.00 C ATOM 229 NZ LYS A 16 19.277 5.621 9.744 1.00 0.00 N ATOM 0 H LYS A 16 16.870 6.805 6.078 1.00 0.00 H new ATOM 0 HA LYS A 16 17.220 9.519 6.866 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.640 6.899 7.428 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.249 8.413 8.066 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.837 8.218 9.793 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.489 8.399 8.688 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.932 6.331 9.498 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.017 5.793 8.231 1.00 0.00 H new ATOM 0 HE2 LYS A 16 17.817 6.283 11.129 1.00 0.00 H new ATOM 0 HE3 LYS A 16 17.491 4.711 10.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 19.830 5.067 10.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 19.312 5.156 8.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 19.678 6.578 9.668 1.00 0.00 H new ATOM 243 N VAL A 17 19.009 8.504 4.440 1.00 0.00 N ATOM 244 CA VAL A 17 20.048 8.861 3.482 1.00 0.00 C ATOM 245 C VAL A 17 19.755 10.207 2.829 1.00 0.00 C ATOM 246 O VAL A 17 20.663 10.891 2.359 1.00 0.00 O ATOM 247 CB VAL A 17 20.192 7.790 2.384 1.00 0.00 C ATOM 248 CG1 VAL A 17 19.495 8.237 1.108 1.00 0.00 C ATOM 249 CG2 VAL A 17 21.660 7.489 2.122 1.00 0.00 C ATOM 0 H VAL A 17 18.384 7.761 4.127 1.00 0.00 H new ATOM 0 HA VAL A 17 20.983 8.927 4.039 1.00 0.00 H new ATOM 0 HB VAL A 17 19.713 6.874 2.730 1.00 0.00 H new ATOM 0 HG11 VAL A 17 19.607 7.468 0.344 1.00 0.00 H new ATOM 0 HG12 VAL A 17 18.436 8.397 1.309 1.00 0.00 H new ATOM 0 HG13 VAL A 17 19.942 9.167 0.756 1.00 0.00 H new ATOM 0 HG21 VAL A 17 21.743 6.730 1.344 1.00 0.00 H new ATOM 0 HG22 VAL A 17 22.166 8.398 1.797 1.00 0.00 H new ATOM 0 HG23 VAL A 17 22.125 7.122 3.037 1.00 0.00 H new ATOM 259 N ARG A 18 18.480 10.580 2.803 1.00 0.00 N ATOM 260 CA ARG A 18 18.065 11.844 2.207 1.00 0.00 C ATOM 261 C ARG A 18 18.579 13.026 3.025 1.00 0.00 C ATOM 262 O ARG A 18 19.312 13.883 2.532 1.00 0.00 O ATOM 263 CB ARG A 18 16.541 11.908 2.101 1.00 0.00 C ATOM 264 CG ARG A 18 16.037 12.133 0.685 1.00 0.00 C ATOM 265 CD ARG A 18 16.154 13.593 0.277 1.00 0.00 C ATOM 266 NE ARG A 18 14.920 14.094 -0.322 1.00 0.00 N ATOM 267 CZ ARG A 18 14.692 15.379 -0.569 1.00 0.00 C ATOM 268 NH1 ARG A 18 15.610 16.288 -0.271 1.00 0.00 N ATOM 269 NH2 ARG A 18 13.544 15.758 -1.117 1.00 0.00 N ATOM 0 H ARG A 18 17.716 10.025 3.188 1.00 0.00 H new ATOM 0 HA ARG A 18 18.494 11.902 1.207 1.00 0.00 H new ATOM 0 HB2 ARG A 18 16.119 10.979 2.484 1.00 0.00 H new ATOM 0 HB3 ARG A 18 16.174 12.711 2.740 1.00 0.00 H new ATOM 0 HG2 ARG A 18 16.607 11.514 -0.008 1.00 0.00 H new ATOM 0 HG3 ARG A 18 14.996 11.816 0.613 1.00 0.00 H new ATOM 0 HD2 ARG A 18 16.403 14.195 1.151 1.00 0.00 H new ATOM 0 HD3 ARG A 18 16.974 13.707 -0.432 1.00 0.00 H new ATOM 0 HE ARG A 18 14.193 13.420 -0.564 1.00 0.00 H new ATOM 0 HH11 ARG A 18 16.494 16.001 0.149 1.00 0.00 H new ATOM 0 HH12 ARG A 18 15.432 17.274 -0.462 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.835 15.062 -1.349 1.00 0.00 H new ATOM 0 HH22 ARG A 18 13.370 16.745 -1.306 1.00 0.00 H new ATOM 283 N PRO A 19 18.185 13.074 4.307 1.00 0.00 N ATOM 284 CA PRO A 19 18.593 14.145 5.221 1.00 0.00 C ATOM 285 C PRO A 19 20.074 14.070 5.577 1.00 0.00 C ATOM 286 O PRO A 19 20.621 14.981 6.198 1.00 0.00 O ATOM 287 CB PRO A 19 17.731 13.899 6.462 1.00 0.00 C ATOM 288 CG PRO A 19 17.410 12.445 6.419 1.00 0.00 C ATOM 289 CD PRO A 19 17.311 12.086 4.962 1.00 0.00 C ATOM 0 HA PRO A 19 18.457 15.132 4.780 1.00 0.00 H new ATOM 0 HB2 PRO A 19 18.268 14.159 7.374 1.00 0.00 H new ATOM 0 HB3 PRO A 19 16.825 14.505 6.441 1.00 0.00 H new ATOM 0 HG2 PRO A 19 18.185 11.859 6.913 1.00 0.00 H new ATOM 0 HG3 PRO A 19 16.474 12.236 6.937 1.00 0.00 H new ATOM 0 HD2 PRO A 19 17.647 11.066 4.776 1.00 0.00 H new ATOM 0 HD3 PRO A 19 16.285 12.155 4.600 1.00 0.00 H new ATOM 297 N THR A 20 20.719 12.978 5.179 1.00 0.00 N ATOM 298 CA THR A 20 22.136 12.784 5.456 1.00 0.00 C ATOM 299 C THR A 20 22.953 13.996 5.022 1.00 0.00 C ATOM 300 O THR A 20 23.995 14.295 5.604 1.00 0.00 O ATOM 301 CB THR A 20 22.682 11.530 4.746 1.00 0.00 C ATOM 302 OG1 THR A 20 22.141 10.350 5.350 1.00 0.00 O ATOM 303 CG2 THR A 20 24.201 11.489 4.811 1.00 0.00 C ATOM 0 H THR A 20 20.282 12.214 4.663 1.00 0.00 H new ATOM 0 HA THR A 20 22.231 12.652 6.534 1.00 0.00 H new ATOM 0 HB THR A 20 22.381 11.572 3.699 1.00 0.00 H new ATOM 0 HG1 THR A 20 21.249 10.545 5.707 1.00 0.00 H new ATOM 0 HG21 THR A 20 24.563 10.595 4.303 1.00 0.00 H new ATOM 0 HG22 THR A 20 24.610 12.374 4.323 1.00 0.00 H new ATOM 0 HG23 THR A 20 24.520 11.469 5.853 1.00 0.00 H new ATOM 311 N PHE A 21 22.472 14.691 3.997 1.00 0.00 N ATOM 312 CA PHE A 21 23.158 15.871 3.484 1.00 0.00 C ATOM 313 C PHE A 21 23.190 16.979 4.533 1.00 0.00 C ATOM 314 O PHE A 21 24.248 17.527 4.840 1.00 0.00 O ATOM 315 CB PHE A 21 22.470 16.375 2.214 1.00 0.00 C ATOM 316 CG PHE A 21 23.429 16.726 1.112 1.00 0.00 C ATOM 317 CD1 PHE A 21 24.353 15.798 0.660 1.00 0.00 C ATOM 318 CD2 PHE A 21 23.405 17.982 0.528 1.00 0.00 C ATOM 319 CE1 PHE A 21 25.237 16.118 -0.354 1.00 0.00 C ATOM 320 CE2 PHE A 21 24.286 18.308 -0.486 1.00 0.00 C ATOM 321 CZ PHE A 21 25.203 17.374 -0.928 1.00 0.00 C ATOM 0 H PHE A 21 21.610 14.457 3.505 1.00 0.00 H new ATOM 0 HA PHE A 21 24.184 15.590 3.246 1.00 0.00 H new ATOM 0 HB2 PHE A 21 21.781 15.610 1.855 1.00 0.00 H new ATOM 0 HB3 PHE A 21 21.872 17.253 2.458 1.00 0.00 H new ATOM 0 HD1 PHE A 21 24.383 14.814 1.104 1.00 0.00 H new ATOM 0 HD2 PHE A 21 22.689 18.715 0.869 1.00 0.00 H new ATOM 0 HE1 PHE A 21 25.954 15.386 -0.697 1.00 0.00 H new ATOM 0 HE2 PHE A 21 24.258 19.291 -0.932 1.00 0.00 H new ATOM 0 HZ PHE A 21 25.892 17.625 -1.721 1.00 0.00 H new ATOM 331 N ALA A 22 22.022 17.304 5.078 1.00 0.00 N ATOM 332 CA ALA A 22 21.916 18.345 6.093 1.00 0.00 C ATOM 333 C ALA A 22 22.427 17.851 7.442 1.00 0.00 C ATOM 334 O ALA A 22 22.959 18.625 8.237 1.00 0.00 O ATOM 335 CB ALA A 22 20.476 18.819 6.213 1.00 0.00 C ATOM 0 H ALA A 22 21.136 16.861 4.834 1.00 0.00 H new ATOM 0 HA ALA A 22 22.539 19.184 5.784 1.00 0.00 H new ATOM 0 HB1 ALA A 22 20.411 19.596 6.974 1.00 0.00 H new ATOM 0 HB2 ALA A 22 20.144 19.220 5.255 1.00 0.00 H new ATOM 0 HB3 ALA A 22 19.839 17.981 6.495 1.00 0.00 H new ATOM 341 N ALA A 23 22.261 16.556 7.694 1.00 0.00 N ATOM 342 CA ALA A 23 22.707 15.959 8.947 1.00 0.00 C ATOM 343 C ALA A 23 24.214 16.113 9.123 1.00 0.00 C ATOM 344 O ALA A 23 24.690 16.461 10.203 1.00 0.00 O ATOM 345 CB ALA A 23 22.315 14.490 9.000 1.00 0.00 C ATOM 0 H ALA A 23 21.821 15.901 7.047 1.00 0.00 H new ATOM 0 HA ALA A 23 22.217 16.485 9.766 1.00 0.00 H new ATOM 0 HB1 ALA A 23 22.654 14.057 9.941 1.00 0.00 H new ATOM 0 HB2 ALA A 23 21.231 14.400 8.929 1.00 0.00 H new ATOM 0 HB3 ALA A 23 22.779 13.959 8.168 1.00 0.00 H new ATOM 351 N GLY A 24 24.960 15.850 8.054 1.00 0.00 N ATOM 352 CA GLY A 24 26.406 15.964 8.113 1.00 0.00 C ATOM 353 C GLY A 24 26.944 17.007 7.153 1.00 0.00 C ATOM 354 O GLY A 24 28.083 16.910 6.695 1.00 0.00 O ATOM 0 H GLY A 24 24.589 15.560 7.149 1.00 0.00 H new ATOM 0 HA2 GLY A 24 26.706 16.220 9.129 1.00 0.00 H new ATOM 0 HA3 GLY A 24 26.854 14.997 7.883 1.00 0.00 H new ATOM 358 N LEU A 25 26.124 18.006 6.846 1.00 0.00 N ATOM 359 CA LEU A 25 26.523 19.070 5.932 1.00 0.00 C ATOM 360 C LEU A 25 27.820 19.727 6.395 1.00 0.00 C ATOM 361 O LEU A 25 28.595 20.235 5.583 1.00 0.00 O ATOM 362 CB LEU A 25 25.416 20.121 5.827 1.00 0.00 C ATOM 363 CG LEU A 25 25.361 21.153 6.954 1.00 0.00 C ATOM 364 CD1 LEU A 25 26.185 22.379 6.596 1.00 0.00 C ATOM 365 CD2 LEU A 25 23.920 21.544 7.249 1.00 0.00 C ATOM 0 H LEU A 25 25.179 18.101 7.217 1.00 0.00 H new ATOM 0 HA LEU A 25 26.691 18.628 4.950 1.00 0.00 H new ATOM 0 HB2 LEU A 25 25.534 20.651 4.882 1.00 0.00 H new ATOM 0 HB3 LEU A 25 24.456 19.606 5.786 1.00 0.00 H new ATOM 0 HG LEU A 25 25.786 20.705 7.852 1.00 0.00 H new ATOM 0 HD11 LEU A 25 26.134 23.102 7.410 1.00 0.00 H new ATOM 0 HD12 LEU A 25 27.223 22.086 6.436 1.00 0.00 H new ATOM 0 HD13 LEU A 25 25.790 22.829 5.685 1.00 0.00 H new ATOM 0 HD21 LEU A 25 23.900 22.279 8.054 1.00 0.00 H new ATOM 0 HD22 LEU A 25 23.469 21.973 6.354 1.00 0.00 H new ATOM 0 HD23 LEU A 25 23.358 20.660 7.551 1.00 0.00 H new ATOM 377 N LEU A 26 28.052 19.710 7.703 1.00 0.00 N ATOM 378 CA LEU A 26 29.257 20.301 8.274 1.00 0.00 C ATOM 379 C LEU A 26 30.505 19.573 7.785 1.00 0.00 C ATOM 380 O LEU A 26 31.596 20.144 7.748 1.00 0.00 O ATOM 381 CB LEU A 26 29.194 20.260 9.802 1.00 0.00 C ATOM 382 CG LEU A 26 28.671 21.524 10.486 1.00 0.00 C ATOM 383 CD1 LEU A 26 27.236 21.803 10.066 1.00 0.00 C ATOM 384 CD2 LEU A 26 28.770 21.392 11.998 1.00 0.00 C ATOM 0 H LEU A 26 27.421 19.293 8.388 1.00 0.00 H new ATOM 0 HA LEU A 26 29.313 21.339 7.947 1.00 0.00 H new ATOM 0 HB2 LEU A 26 28.561 19.423 10.097 1.00 0.00 H new ATOM 0 HB3 LEU A 26 30.195 20.053 10.182 1.00 0.00 H new ATOM 0 HG LEU A 26 29.289 22.366 10.174 1.00 0.00 H new ATOM 0 HD11 LEU A 26 26.881 22.706 10.563 1.00 0.00 H new ATOM 0 HD12 LEU A 26 27.194 21.942 8.986 1.00 0.00 H new ATOM 0 HD13 LEU A 26 26.604 20.961 10.348 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.393 22.301 12.468 1.00 0.00 H new ATOM 0 HD22 LEU A 26 28.176 20.540 12.328 1.00 0.00 H new ATOM 0 HD23 LEU A 26 29.811 21.241 12.283 1.00 0.00 H new ATOM 396 N LEU A 27 30.338 18.309 7.410 1.00 0.00 N ATOM 397 CA LEU A 27 31.450 17.503 6.921 1.00 0.00 C ATOM 398 C LEU A 27 31.942 18.014 5.571 1.00 0.00 C ATOM 399 O LEU A 27 31.276 17.840 4.550 1.00 0.00 O ATOM 400 CB LEU A 27 31.029 16.037 6.802 1.00 0.00 C ATOM 401 CG LEU A 27 32.086 15.078 6.252 1.00 0.00 C ATOM 402 CD1 LEU A 27 33.145 14.790 7.306 1.00 0.00 C ATOM 403 CD2 LEU A 27 31.438 13.785 5.778 1.00 0.00 C ATOM 0 H LEU A 27 29.443 17.821 7.436 1.00 0.00 H new ATOM 0 HA LEU A 27 32.267 17.583 7.638 1.00 0.00 H new ATOM 0 HB2 LEU A 27 30.726 15.685 7.788 1.00 0.00 H new ATOM 0 HB3 LEU A 27 30.149 15.983 6.161 1.00 0.00 H new ATOM 0 HG LEU A 27 32.571 15.552 5.399 1.00 0.00 H new ATOM 0 HD11 LEU A 27 33.889 14.106 6.897 1.00 0.00 H new ATOM 0 HD12 LEU A 27 33.630 15.721 7.598 1.00 0.00 H new ATOM 0 HD13 LEU A 27 32.676 14.336 8.179 1.00 0.00 H new ATOM 0 HD21 LEU A 27 32.205 13.115 5.390 1.00 0.00 H new ATOM 0 HD22 LEU A 27 30.927 13.307 6.613 1.00 0.00 H new ATOM 0 HD23 LEU A 27 30.717 14.006 4.991 1.00 0.00 H new ATOM 415 N ARG A 28 33.112 18.644 5.573 1.00 0.00 N ATOM 416 CA ARG A 28 33.693 19.180 4.348 1.00 0.00 C ATOM 417 C ARG A 28 34.877 18.332 3.891 1.00 0.00 C ATOM 418 O ARG A 28 35.070 17.213 4.366 1.00 0.00 O ATOM 419 CB ARG A 28 34.141 20.627 4.561 1.00 0.00 C ATOM 420 CG ARG A 28 33.119 21.655 4.104 1.00 0.00 C ATOM 421 CD ARG A 28 33.784 22.961 3.700 1.00 0.00 C ATOM 422 NE ARG A 28 34.342 22.897 2.351 1.00 0.00 N ATOM 423 CZ ARG A 28 33.601 22.908 1.249 1.00 0.00 C ATOM 424 NH1 ARG A 28 32.280 22.980 1.334 1.00 0.00 N ATOM 425 NH2 ARG A 28 34.182 22.847 0.057 1.00 0.00 N ATOM 0 H ARG A 28 33.676 18.796 6.409 1.00 0.00 H new ATOM 0 HA ARG A 28 32.928 19.154 3.572 1.00 0.00 H new ATOM 0 HB2 ARG A 28 34.351 20.781 5.619 1.00 0.00 H new ATOM 0 HB3 ARG A 28 35.075 20.792 4.024 1.00 0.00 H new ATOM 0 HG2 ARG A 28 32.554 21.258 3.261 1.00 0.00 H new ATOM 0 HG3 ARG A 28 32.406 21.842 4.907 1.00 0.00 H new ATOM 0 HD2 ARG A 28 33.056 23.770 3.753 1.00 0.00 H new ATOM 0 HD3 ARG A 28 34.577 23.199 4.409 1.00 0.00 H new ATOM 0 HE ARG A 28 35.355 22.841 2.250 1.00 0.00 H new ATOM 0 HH11 ARG A 28 31.830 23.027 2.248 1.00 0.00 H new ATOM 0 HH12 ARG A 28 31.714 22.988 0.485 1.00 0.00 H new ATOM 0 HH21 ARG A 28 35.198 22.792 -0.013 1.00 0.00 H new ATOM 0 HH22 ARG A 28 33.612 22.855 -0.789 1.00 0.00 H new TER 439 ARG A 28