USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 170 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 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -76:sc= 1.11 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0213 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 162:sc= -0.682 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 165:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -52:sc= 0.24 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 -0.306 6.240 1.958 1.00 0.00 N ATOM 22 CA CYS A 2 -1.543 6.337 1.189 1.00 0.00 C ATOM 23 C CYS A 2 -2.685 6.860 2.055 1.00 0.00 C ATOM 24 O CYS A 2 -3.401 6.085 2.691 1.00 0.00 O ATOM 25 CB CYS A 2 -1.913 4.971 0.607 1.00 0.00 C ATOM 26 SG CYS A 2 -0.496 3.849 0.378 1.00 0.00 S ATOM 0 HA CYS A 2 -1.380 7.041 0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.638 4.493 1.265 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.404 5.119 -0.355 1.00 0.00 H new ATOM 31 N ASP A 3 -2.849 8.180 2.076 1.00 0.00 N ATOM 32 CA ASP A 3 -3.905 8.807 2.863 1.00 0.00 C ATOM 33 C ASP A 3 -4.188 10.222 2.367 1.00 0.00 C ATOM 34 O ASP A 3 -3.336 11.105 2.463 1.00 0.00 O ATOM 35 CB ASP A 3 -3.514 8.843 4.342 1.00 0.00 C ATOM 36 CG ASP A 3 -4.707 9.062 5.252 1.00 0.00 C ATOM 37 OD1 ASP A 3 -5.455 10.037 5.026 1.00 0.00 O ATOM 38 OD2 ASP A 3 -4.892 8.260 6.190 1.00 0.00 O ATOM 0 H ASP A 3 -2.264 8.835 1.557 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.811 8.212 2.747 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -3.025 7.906 4.608 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.787 9.639 4.503 1.00 0.00 H new ATOM 43 N ALA A 4 -5.393 10.427 1.838 1.00 0.00 N ATOM 44 CA ALA A 4 -5.795 11.733 1.327 1.00 0.00 C ATOM 45 C ALA A 4 -4.824 12.229 0.260 1.00 0.00 C ATOM 46 O ALA A 4 -4.446 13.402 0.246 1.00 0.00 O ATOM 47 CB ALA A 4 -5.895 12.737 2.466 1.00 0.00 C ATOM 0 H ALA A 4 -6.107 9.704 1.753 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.776 11.629 0.864 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.196 13.707 2.070 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.635 12.395 3.189 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.926 12.830 2.956 1.00 0.00 H new ATOM 53 N ALA A 5 -4.423 11.328 -0.632 1.00 0.00 N ATOM 54 CA ALA A 5 -3.495 11.673 -1.703 1.00 0.00 C ATOM 55 C ALA A 5 -3.480 10.602 -2.789 1.00 0.00 C ATOM 56 O ALA A 5 -3.600 10.906 -3.976 1.00 0.00 O ATOM 57 CB ALA A 5 -2.096 11.874 -1.142 1.00 0.00 C ATOM 0 H ALA A 5 -4.726 10.354 -0.634 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.834 12.605 -2.155 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.413 12.131 -1.952 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.110 12.681 -0.409 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.761 10.954 -0.663 1.00 0.00 H new ATOM 63 N THR A 6 -3.327 9.348 -2.375 1.00 0.00 N ATOM 64 CA THR A 6 -3.290 8.232 -3.313 1.00 0.00 C ATOM 65 C THR A 6 -4.500 7.319 -3.139 1.00 0.00 C ATOM 66 O THR A 6 -5.296 7.147 -4.062 1.00 0.00 O ATOM 67 CB THR A 6 -2.006 7.400 -3.140 1.00 0.00 C ATOM 68 OG1 THR A 6 -0.870 8.266 -3.032 1.00 0.00 O ATOM 69 CG2 THR A 6 -1.815 6.450 -4.313 1.00 0.00 C ATOM 0 H THR A 6 -3.227 9.079 -1.396 1.00 0.00 H new ATOM 0 HA THR A 6 -3.308 8.662 -4.314 1.00 0.00 H new ATOM 0 HB THR A 6 -2.102 6.812 -2.227 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.058 7.728 -2.921 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.902 5.873 -4.169 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.667 5.772 -4.375 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.740 7.023 -5.237 1.00 0.00 H new ATOM 77 N ILE A 7 -4.627 6.737 -1.948 1.00 0.00 N ATOM 78 CA ILE A 7 -5.734 5.836 -1.639 1.00 0.00 C ATOM 79 C ILE A 7 -5.681 4.575 -2.497 1.00 0.00 C ATOM 80 O ILE A 7 -5.970 4.611 -3.693 1.00 0.00 O ATOM 81 CB ILE A 7 -7.101 6.524 -1.838 1.00 0.00 C ATOM 82 CG1 ILE A 7 -7.120 7.883 -1.134 1.00 0.00 C ATOM 83 CG2 ILE A 7 -8.222 5.636 -1.318 1.00 0.00 C ATOM 84 CD1 ILE A 7 -8.307 8.744 -1.511 1.00 0.00 C ATOM 0 H ILE A 7 -3.973 6.875 -1.178 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.626 5.561 -0.590 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.258 6.686 -2.904 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.125 7.724 -0.056 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.202 8.420 -1.373 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.180 6.135 -1.465 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.218 4.690 -1.860 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -8.072 5.445 -0.255 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.255 9.691 -0.974 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -8.293 8.934 -2.584 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -9.230 8.228 -1.246 1.00 0.00 H new ATOM 96 N CYS A 8 -5.311 3.460 -1.874 1.00 0.00 N ATOM 97 CA CYS A 8 -5.220 2.182 -2.572 1.00 0.00 C ATOM 98 C CYS A 8 -6.605 1.549 -2.722 1.00 0.00 C ATOM 99 O CYS A 8 -7.542 1.932 -2.021 1.00 0.00 O ATOM 100 CB CYS A 8 -4.287 1.234 -1.814 1.00 0.00 C ATOM 101 SG CYS A 8 -2.528 1.407 -2.261 1.00 0.00 S ATOM 0 H CYS A 8 -5.069 3.416 -0.884 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.813 2.360 -3.567 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.398 1.410 -0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.599 0.207 -2.002 1.00 0.00 H new ATOM 106 N PRO A 9 -6.756 0.572 -3.642 1.00 0.00 N ATOM 107 CA PRO A 9 -8.037 -0.105 -3.873 1.00 0.00 C ATOM 108 C PRO A 9 -8.734 -0.498 -2.574 1.00 0.00 C ATOM 109 O PRO A 9 -8.082 -0.766 -1.564 1.00 0.00 O ATOM 110 CB PRO A 9 -7.633 -1.348 -4.663 1.00 0.00 C ATOM 111 CG PRO A 9 -6.418 -0.930 -5.415 1.00 0.00 C ATOM 112 CD PRO A 9 -5.694 0.050 -4.529 1.00 0.00 C ATOM 0 HA PRO A 9 -8.752 0.536 -4.389 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.421 -2.188 -4.001 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.428 -1.666 -5.338 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.787 -1.789 -5.644 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.687 -0.470 -6.366 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.900 -0.435 -3.961 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.229 0.847 -5.109 1.00 0.00 H new ATOM 120 N ASP A 10 -10.062 -0.523 -2.607 1.00 0.00 N ATOM 121 CA ASP A 10 -10.852 -0.876 -1.432 1.00 0.00 C ATOM 122 C ASP A 10 -10.572 -2.311 -0.992 1.00 0.00 C ATOM 123 O ASP A 10 -10.510 -3.223 -1.816 1.00 0.00 O ATOM 124 CB ASP A 10 -12.343 -0.699 -1.726 1.00 0.00 C ATOM 125 CG ASP A 10 -12.844 -1.660 -2.786 1.00 0.00 C ATOM 126 OD1 ASP A 10 -12.188 -1.774 -3.843 1.00 0.00 O ATOM 127 OD2 ASP A 10 -13.893 -2.300 -2.560 1.00 0.00 O ATOM 0 H ASP A 10 -10.615 -0.303 -3.435 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.566 -0.209 -0.619 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -12.911 -0.848 -0.808 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.527 0.325 -2.052 1.00 0.00 H new ATOM 132 N GLY A 11 -10.405 -2.500 0.315 1.00 0.00 N ATOM 133 CA GLY A 11 -10.137 -3.823 0.847 1.00 0.00 C ATOM 134 C GLY A 11 -8.675 -4.212 0.736 1.00 0.00 C ATOM 135 O GLY A 11 -8.314 -5.365 0.976 1.00 0.00 O ATOM 0 H GLY A 11 -10.451 -1.759 1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.440 -3.858 1.894 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -10.745 -4.554 0.315 1.00 0.00 H new ATOM 139 N THR A 12 -7.832 -3.251 0.371 1.00 0.00 N ATOM 140 CA THR A 12 -6.402 -3.502 0.227 1.00 0.00 C ATOM 141 C THR A 12 -5.581 -2.510 1.047 1.00 0.00 C ATOM 142 O THR A 12 -5.999 -1.372 1.262 1.00 0.00 O ATOM 143 CB THR A 12 -5.959 -3.421 -1.248 1.00 0.00 C ATOM 144 OG1 THR A 12 -5.658 -2.065 -1.595 1.00 0.00 O ATOM 145 CG2 THR A 12 -7.043 -3.954 -2.173 1.00 0.00 C ATOM 0 H THR A 12 -8.114 -2.292 0.170 1.00 0.00 H new ATOM 0 HA THR A 12 -6.223 -4.511 0.597 1.00 0.00 H new ATOM 0 HB THR A 12 -5.067 -4.036 -1.368 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.492 -1.565 -1.714 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.705 -3.885 -3.207 1.00 0.00 H new ATOM 0 HG22 THR A 12 -7.251 -4.995 -1.928 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.951 -3.363 -2.048 1.00 0.00 H new ATOM 153 N THR A 13 -4.409 -2.949 1.498 1.00 0.00 N ATOM 154 CA THR A 13 -3.527 -2.101 2.292 1.00 0.00 C ATOM 155 C THR A 13 -2.179 -1.919 1.602 1.00 0.00 C ATOM 156 O THR A 13 -1.742 -2.780 0.840 1.00 0.00 O ATOM 157 CB THR A 13 -3.301 -2.685 3.699 1.00 0.00 C ATOM 158 OG1 THR A 13 -2.360 -1.880 4.420 1.00 0.00 O ATOM 159 CG2 THR A 13 -2.792 -4.116 3.617 1.00 0.00 C ATOM 0 H THR A 13 -4.049 -3.888 1.327 1.00 0.00 H new ATOM 0 HA THR A 13 -4.017 -1.132 2.388 1.00 0.00 H new ATOM 0 HB THR A 13 -4.256 -2.685 4.224 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.224 -2.258 5.314 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.640 -4.506 4.623 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.523 -4.733 3.095 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.847 -4.136 3.074 1.00 0.00 H new ATOM 167 N CYS A 14 -1.525 -0.793 1.871 1.00 0.00 N ATOM 168 CA CYS A 14 -0.228 -0.501 1.269 1.00 0.00 C ATOM 169 C CYS A 14 0.871 -0.453 2.326 1.00 0.00 C ATOM 170 O CYS A 14 0.765 0.272 3.315 1.00 0.00 O ATOM 171 CB CYS A 14 -0.281 0.825 0.508 1.00 0.00 C ATOM 172 SG CYS A 14 -0.997 2.205 1.460 1.00 0.00 S ATOM 0 H CYS A 14 -1.871 -0.069 2.501 1.00 0.00 H new ATOM 0 HA CYS A 14 0.005 -1.304 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.729 1.096 0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.864 0.685 -0.402 1.00 0.00 H new ATOM 177 N SER A 15 1.928 -1.230 2.104 1.00 0.00 N ATOM 178 CA SER A 15 3.052 -1.280 3.032 1.00 0.00 C ATOM 179 C SER A 15 4.331 -0.789 2.361 1.00 0.00 C ATOM 180 O SER A 15 4.519 -0.970 1.158 1.00 0.00 O ATOM 181 CB SER A 15 3.251 -2.706 3.551 1.00 0.00 C ATOM 182 OG SER A 15 2.055 -3.459 3.445 1.00 0.00 O ATOM 0 H SER A 15 2.029 -1.834 1.288 1.00 0.00 H new ATOM 0 HA SER A 15 2.826 -0.624 3.872 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.044 -3.195 2.985 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.574 -2.676 4.591 1.00 0.00 H new ATOM 0 HG SER A 15 2.209 -4.367 3.781 1.00 0.00 H new ATOM 188 N LEU A 16 5.205 -0.167 3.145 1.00 0.00 N ATOM 189 CA LEU A 16 6.466 0.349 2.624 1.00 0.00 C ATOM 190 C LEU A 16 7.510 -0.759 2.535 1.00 0.00 C ATOM 191 O LEU A 16 7.918 -1.325 3.549 1.00 0.00 O ATOM 192 CB LEU A 16 6.988 1.482 3.514 1.00 0.00 C ATOM 193 CG LEU A 16 7.598 2.673 2.769 1.00 0.00 C ATOM 194 CD1 LEU A 16 8.005 3.761 3.750 1.00 0.00 C ATOM 195 CD2 LEU A 16 8.794 2.232 1.936 1.00 0.00 C ATOM 0 H LEU A 16 5.064 -0.008 4.143 1.00 0.00 H new ATOM 0 HA LEU A 16 6.283 0.737 1.622 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.166 1.844 4.132 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.740 1.074 4.190 1.00 0.00 H new ATOM 0 HG LEU A 16 6.843 3.078 2.095 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.437 4.600 3.204 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.128 4.100 4.302 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.742 3.364 4.448 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.212 3.093 1.415 1.00 0.00 H new ATOM 0 HD22 LEU A 16 9.552 1.799 2.589 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.475 1.487 1.207 1.00 0.00 H new ATOM 207 N SER A 17 7.940 -1.060 1.315 1.00 0.00 N ATOM 208 CA SER A 17 8.939 -2.098 1.089 1.00 0.00 C ATOM 209 C SER A 17 10.329 -1.607 1.493 1.00 0.00 C ATOM 210 O SER A 17 10.581 -0.403 1.529 1.00 0.00 O ATOM 211 CB SER A 17 8.938 -2.518 -0.384 1.00 0.00 C ATOM 212 OG SER A 17 10.069 -2.003 -1.065 1.00 0.00 O ATOM 0 H SER A 17 7.612 -0.599 0.466 1.00 0.00 H new ATOM 0 HA SER A 17 8.685 -2.960 1.705 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.932 -3.606 -0.455 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.027 -2.162 -0.866 1.00 0.00 H new ATOM 0 HG SER A 17 10.205 -2.503 -1.897 1.00 0.00 H new ATOM 218 N PRO A 18 11.257 -2.536 1.800 1.00 0.00 N ATOM 219 CA PRO A 18 12.625 -2.184 2.199 1.00 0.00 C ATOM 220 C PRO A 18 13.348 -1.374 1.127 1.00 0.00 C ATOM 221 O PRO A 18 14.416 -0.813 1.373 1.00 0.00 O ATOM 222 CB PRO A 18 13.313 -3.541 2.399 1.00 0.00 C ATOM 223 CG PRO A 18 12.449 -4.527 1.687 1.00 0.00 C ATOM 224 CD PRO A 18 11.051 -3.993 1.783 1.00 0.00 C ATOM 0 HA PRO A 18 12.635 -1.557 3.091 1.00 0.00 H new ATOM 0 HB2 PRO A 18 14.323 -3.534 1.989 1.00 0.00 H new ATOM 0 HB3 PRO A 18 13.400 -3.786 3.458 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.755 -4.635 0.647 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.523 -5.513 2.145 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.440 -4.305 0.936 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.547 -4.340 2.685 1.00 0.00 H new ATOM 232 N TYR A 19 12.756 -1.318 -0.062 1.00 0.00 N ATOM 233 CA TYR A 19 13.337 -0.577 -1.175 1.00 0.00 C ATOM 234 C TYR A 19 12.858 0.871 -1.168 1.00 0.00 C ATOM 235 O TYR A 19 13.636 1.795 -1.409 1.00 0.00 O ATOM 236 CB TYR A 19 12.965 -1.238 -2.503 1.00 0.00 C ATOM 237 CG TYR A 19 13.916 -2.336 -2.923 1.00 0.00 C ATOM 238 CD1 TYR A 19 13.804 -3.616 -2.396 1.00 0.00 C ATOM 239 CD2 TYR A 19 14.924 -2.093 -3.847 1.00 0.00 C ATOM 240 CE1 TYR A 19 14.669 -4.623 -2.778 1.00 0.00 C ATOM 241 CE2 TYR A 19 15.794 -3.094 -4.234 1.00 0.00 C ATOM 242 CZ TYR A 19 15.662 -4.357 -3.697 1.00 0.00 C ATOM 243 OH TYR A 19 16.526 -5.358 -4.080 1.00 0.00 O ATOM 0 H TYR A 19 11.872 -1.778 -0.279 1.00 0.00 H new ATOM 0 HA TYR A 19 14.421 -0.587 -1.061 1.00 0.00 H new ATOM 0 HB2 TYR A 19 11.959 -1.651 -2.424 1.00 0.00 H new ATOM 0 HB3 TYR A 19 12.936 -0.476 -3.282 1.00 0.00 H new ATOM 0 HD1 TYR A 19 13.028 -3.828 -1.676 1.00 0.00 H new ATOM 0 HD2 TYR A 19 15.030 -1.105 -4.270 1.00 0.00 H new ATOM 0 HE1 TYR A 19 14.568 -5.613 -2.359 1.00 0.00 H new ATOM 0 HE2 TYR A 19 16.573 -2.888 -4.953 1.00 0.00 H new ATOM 0 HH TYR A 19 17.165 -5.006 -4.734 1.00 0.00 H new ATOM 253 N GLY A 20 11.571 1.059 -0.892 1.00 0.00 N ATOM 254 CA GLY A 20 11.004 2.394 -0.860 1.00 0.00 C ATOM 255 C GLY A 20 9.815 2.537 -1.790 1.00 0.00 C ATOM 256 O GLY A 20 9.656 3.564 -2.451 1.00 0.00 O ATOM 0 H GLY A 20 10.910 0.309 -0.690 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.696 2.631 0.158 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.770 3.118 -1.139 1.00 0.00 H new ATOM 260 N VAL A 21 8.982 1.503 -1.845 1.00 0.00 N ATOM 261 CA VAL A 21 7.804 1.512 -2.704 1.00 0.00 C ATOM 262 C VAL A 21 6.551 1.116 -1.926 1.00 0.00 C ATOM 263 O VAL A 21 6.626 0.382 -0.940 1.00 0.00 O ATOM 264 CB VAL A 21 7.986 0.559 -3.904 1.00 0.00 C ATOM 265 CG1 VAL A 21 8.069 -0.887 -3.438 1.00 0.00 C ATOM 266 CG2 VAL A 21 6.861 0.739 -4.913 1.00 0.00 C ATOM 0 H VAL A 21 9.102 0.647 -1.304 1.00 0.00 H new ATOM 0 HA VAL A 21 7.682 2.530 -3.074 1.00 0.00 H new ATOM 0 HB VAL A 21 8.925 0.810 -4.397 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.197 -1.541 -4.301 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.918 -1.004 -2.765 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.151 -1.154 -2.914 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.010 0.057 -5.750 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.906 0.523 -4.435 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.860 1.766 -5.278 1.00 0.00 H new ATOM 276 N TRP A 22 5.401 1.605 -2.378 1.00 0.00 N ATOM 277 CA TRP A 22 4.130 1.301 -1.730 1.00 0.00 C ATOM 278 C TRP A 22 3.242 0.475 -2.656 1.00 0.00 C ATOM 279 O TRP A 22 2.887 0.922 -3.747 1.00 0.00 O ATOM 280 CB TRP A 22 3.402 2.593 -1.349 1.00 0.00 C ATOM 281 CG TRP A 22 4.075 3.373 -0.261 1.00 0.00 C ATOM 282 CD1 TRP A 22 5.094 4.270 -0.403 1.00 0.00 C ATOM 283 CD2 TRP A 22 3.768 3.330 1.137 1.00 0.00 C ATOM 284 NE1 TRP A 22 5.439 4.789 0.822 1.00 0.00 N ATOM 285 CE2 TRP A 22 4.639 4.227 1.783 1.00 0.00 C ATOM 286 CE3 TRP A 22 2.841 2.621 1.905 1.00 0.00 C ATOM 287 CZ2 TRP A 22 4.609 4.433 3.160 1.00 0.00 C ATOM 288 CZ3 TRP A 22 2.811 2.826 3.272 1.00 0.00 C ATOM 289 CH2 TRP A 22 3.691 3.725 3.887 1.00 0.00 C ATOM 0 H TRP A 22 5.323 2.215 -3.192 1.00 0.00 H new ATOM 0 HA TRP A 22 4.339 0.726 -0.828 1.00 0.00 H new ATOM 0 HB2 TRP A 22 3.315 3.224 -2.234 1.00 0.00 H new ATOM 0 HB3 TRP A 22 2.388 2.347 -1.032 1.00 0.00 H new ATOM 0 HD1 TRP A 22 5.561 4.533 -1.341 1.00 0.00 H new ATOM 0 HE1 TRP A 22 6.171 5.480 0.989 1.00 0.00 H new ATOM 0 HE3 TRP A 22 2.160 1.925 1.439 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 5.286 5.126 3.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 2.097 2.284 3.875 1.00 0.00 H new ATOM 0 HH2 TRP A 22 3.644 3.862 4.957 1.00 0.00 H new ATOM 300 N TYR A 23 2.882 -0.727 -2.218 1.00 0.00 N ATOM 301 CA TYR A 23 2.033 -1.604 -3.018 1.00 0.00 C ATOM 302 C TYR A 23 0.824 -2.073 -2.215 1.00 0.00 C ATOM 303 O TYR A 23 0.912 -2.280 -1.005 1.00 0.00 O ATOM 304 CB TYR A 23 2.829 -2.810 -3.524 1.00 0.00 C ATOM 305 CG TYR A 23 3.766 -3.405 -2.495 1.00 0.00 C ATOM 306 CD1 TYR A 23 3.277 -4.130 -1.415 1.00 0.00 C ATOM 307 CD2 TYR A 23 5.141 -3.245 -2.608 1.00 0.00 C ATOM 308 CE1 TYR A 23 4.131 -4.677 -0.477 1.00 0.00 C ATOM 309 CE2 TYR A 23 6.002 -3.789 -1.674 1.00 0.00 C ATOM 310 CZ TYR A 23 5.492 -4.503 -0.610 1.00 0.00 C ATOM 311 OH TYR A 23 6.346 -5.047 0.322 1.00 0.00 O ATOM 0 H TYR A 23 3.163 -1.115 -1.318 1.00 0.00 H new ATOM 0 HA TYR A 23 1.677 -1.034 -3.876 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.132 -3.580 -3.854 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.408 -2.510 -4.397 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.211 -4.268 -1.307 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.544 -2.686 -3.440 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.734 -5.238 0.356 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.069 -3.656 -1.777 1.00 0.00 H new ATOM 0 HH TYR A 23 7.260 -5.046 -0.032 1.00 0.00 H new ATOM 321 N CYS A 24 -0.305 -2.239 -2.897 1.00 0.00 N ATOM 322 CA CYS A 24 -1.533 -2.684 -2.248 1.00 0.00 C ATOM 323 C CYS A 24 -2.012 -4.007 -2.838 1.00 0.00 C ATOM 324 O CYS A 24 -2.023 -4.187 -4.056 1.00 0.00 O ATOM 325 CB CYS A 24 -2.627 -1.623 -2.390 1.00 0.00 C ATOM 326 SG CYS A 24 -2.164 -0.207 -3.439 1.00 0.00 S ATOM 0 H CYS A 24 -0.395 -2.072 -3.899 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.319 -2.834 -1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.520 -2.091 -2.805 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.891 -1.255 -1.399 1.00 0.00 H new ATOM 331 N SER A 25 -2.408 -4.929 -1.965 1.00 0.00 N ATOM 332 CA SER A 25 -2.890 -6.236 -2.398 1.00 0.00 C ATOM 333 C SER A 25 -3.974 -6.757 -1.454 1.00 0.00 C ATOM 334 O SER A 25 -3.819 -6.707 -0.234 1.00 0.00 O ATOM 335 CB SER A 25 -1.733 -7.235 -2.465 1.00 0.00 C ATOM 336 OG SER A 25 -1.651 -7.835 -3.746 1.00 0.00 O ATOM 0 H SER A 25 -2.404 -4.795 -0.954 1.00 0.00 H new ATOM 0 HA SER A 25 -3.321 -6.124 -3.393 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.796 -6.727 -2.237 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.870 -8.006 -1.707 1.00 0.00 H new ATOM 0 HG SER A 25 -0.903 -8.468 -3.764 1.00 0.00 H new ATOM 342 N PRO A 26 -5.092 -7.262 -2.008 1.00 0.00 N ATOM 343 CA PRO A 26 -6.200 -7.786 -1.207 1.00 0.00 C ATOM 344 C PRO A 26 -5.940 -9.204 -0.704 1.00 0.00 C ATOM 345 O PRO A 26 -6.134 -10.178 -1.432 1.00 0.00 O ATOM 346 CB PRO A 26 -7.367 -7.772 -2.191 1.00 0.00 C ATOM 347 CG PRO A 26 -6.736 -7.987 -3.524 1.00 0.00 C ATOM 348 CD PRO A 26 -5.368 -7.357 -3.456 1.00 0.00 C ATOM 0 HA PRO A 26 -6.370 -7.198 -0.305 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.088 -8.557 -1.962 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.905 -6.825 -2.155 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -6.663 -9.050 -3.752 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.334 -7.532 -4.314 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.622 -7.966 -3.966 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.356 -6.376 -3.930 1.00 0.00 H new ATOM 356 N PHE A 27 -5.505 -9.312 0.548 1.00 0.00 N ATOM 357 CA PHE A 27 -5.225 -10.611 1.152 1.00 0.00 C ATOM 358 C PHE A 27 -5.791 -10.684 2.566 1.00 0.00 C ATOM 359 O PHE A 27 -6.390 -9.726 3.054 1.00 0.00 O ATOM 360 CB PHE A 27 -3.717 -10.878 1.178 1.00 0.00 C ATOM 361 CG PHE A 27 -2.890 -9.676 1.544 1.00 0.00 C ATOM 362 CD1 PHE A 27 -2.979 -9.113 2.807 1.00 0.00 C ATOM 363 CD2 PHE A 27 -2.019 -9.112 0.624 1.00 0.00 C ATOM 364 CE1 PHE A 27 -2.218 -8.011 3.146 1.00 0.00 C ATOM 365 CE2 PHE A 27 -1.255 -8.009 0.958 1.00 0.00 C ATOM 366 CZ PHE A 27 -1.355 -7.459 2.220 1.00 0.00 C ATOM 0 H PHE A 27 -5.339 -8.516 1.164 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.708 -11.376 0.544 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -3.512 -11.678 1.890 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -3.405 -11.236 0.197 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.652 -9.541 3.535 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.936 -9.539 -0.365 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.298 -7.582 4.134 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -0.581 -7.578 0.232 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.759 -6.598 2.483 1.00 0.00 H new ATOM 376 N SER A 28 -5.596 -11.827 3.219 1.00 0.00 N ATOM 377 CA SER A 28 -6.086 -12.029 4.579 1.00 0.00 C ATOM 378 C SER A 28 -7.587 -11.767 4.662 1.00 0.00 C ATOM 379 O SER A 28 -8.059 -11.367 5.748 1.00 0.00 O ATOM 380 CB SER A 28 -5.339 -11.116 5.554 1.00 0.00 C ATOM 381 OG SER A 28 -5.486 -11.566 6.890 1.00 0.00 O ATOM 382 OXT SER A 28 -8.279 -11.965 3.641 1.00 0.00 O ATOM 0 H SER A 28 -5.101 -12.628 2.827 1.00 0.00 H new ATOM 0 HA SER A 28 -5.903 -13.068 4.854 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.282 -11.086 5.291 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.718 -10.098 5.466 1.00 0.00 H new ATOM 0 HG SER A 28 -6.437 -11.695 7.089 1.00 0.00 H new