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 Set 1.1: A 17 SER OG : rot 180:sc= -1.37 USER MOD Set 1.2: A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -88:sc= -0.386! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 0.854 -6.937 1.967 1.00 0.00 N ATOM 22 CA CYS A 2 2.170 -6.795 1.354 1.00 0.00 C ATOM 23 C CYS A 2 3.233 -6.506 2.413 1.00 0.00 C ATOM 24 O CYS A 2 3.014 -6.747 3.601 1.00 0.00 O ATOM 25 CB CYS A 2 2.145 -5.678 0.307 1.00 0.00 C ATOM 26 SG CYS A 2 1.819 -4.022 0.994 1.00 0.00 S ATOM 0 HA CYS A 2 2.425 -7.734 0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.102 -5.661 -0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.382 -5.908 -0.436 1.00 0.00 H new ATOM 31 N ASP A 3 4.384 -5.996 1.977 1.00 0.00 N ATOM 32 CA ASP A 3 5.482 -5.681 2.888 1.00 0.00 C ATOM 33 C ASP A 3 5.972 -6.939 3.597 1.00 0.00 C ATOM 34 O ASP A 3 6.411 -6.889 4.746 1.00 0.00 O ATOM 35 CB ASP A 3 5.045 -4.632 3.914 1.00 0.00 C ATOM 36 CG ASP A 3 5.917 -3.391 3.883 1.00 0.00 C ATOM 37 OD1 ASP A 3 6.649 -3.202 2.888 1.00 0.00 O ATOM 38 OD2 ASP A 3 5.868 -2.607 4.854 1.00 0.00 O ATOM 0 H ASP A 3 4.580 -5.792 0.997 1.00 0.00 H new ATOM 0 HA ASP A 3 6.304 -5.273 2.300 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.010 -4.350 3.722 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.076 -5.069 4.912 1.00 0.00 H new ATOM 43 N ALA A 4 5.894 -8.067 2.898 1.00 0.00 N ATOM 44 CA ALA A 4 6.327 -9.345 3.448 1.00 0.00 C ATOM 45 C ALA A 4 6.568 -10.357 2.333 1.00 0.00 C ATOM 46 O ALA A 4 7.269 -11.351 2.522 1.00 0.00 O ATOM 47 CB ALA A 4 5.295 -9.875 4.432 1.00 0.00 C ATOM 0 H ALA A 4 5.533 -8.121 1.945 1.00 0.00 H new ATOM 0 HA ALA A 4 7.266 -9.190 3.979 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.633 -10.830 4.834 1.00 0.00 H new ATOM 0 HB2 ALA A 4 5.170 -9.162 5.247 1.00 0.00 H new ATOM 0 HB3 ALA A 4 4.342 -10.013 3.921 1.00 0.00 H new ATOM 53 N ALA A 5 5.982 -10.091 1.170 1.00 0.00 N ATOM 54 CA ALA A 5 6.128 -10.968 0.015 1.00 0.00 C ATOM 55 C ALA A 5 5.976 -10.184 -1.284 1.00 0.00 C ATOM 56 O ALA A 5 6.679 -10.438 -2.262 1.00 0.00 O ATOM 57 CB ALA A 5 5.111 -12.098 0.077 1.00 0.00 C ATOM 0 H ALA A 5 5.399 -9.271 1.003 1.00 0.00 H new ATOM 0 HA ALA A 5 7.129 -11.398 0.037 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.232 -12.745 -0.792 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.267 -12.679 0.986 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.104 -11.681 0.081 1.00 0.00 H new ATOM 63 N THR A 6 5.055 -9.224 -1.282 1.00 0.00 N ATOM 64 CA THR A 6 4.810 -8.394 -2.455 1.00 0.00 C ATOM 65 C THR A 6 5.615 -7.100 -2.378 1.00 0.00 C ATOM 66 O THR A 6 6.496 -6.858 -3.203 1.00 0.00 O ATOM 67 CB THR A 6 3.314 -8.051 -2.598 1.00 0.00 C ATOM 68 OG1 THR A 6 2.533 -9.252 -2.581 1.00 0.00 O ATOM 69 CG2 THR A 6 3.051 -7.289 -3.889 1.00 0.00 C ATOM 0 H THR A 6 4.466 -9.002 -0.479 1.00 0.00 H new ATOM 0 HA THR A 6 5.124 -8.967 -3.327 1.00 0.00 H new ATOM 0 HB THR A 6 3.029 -7.418 -1.758 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.584 -9.026 -2.671 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.988 -7.059 -3.966 1.00 0.00 H new ATOM 0 HG22 THR A 6 3.624 -6.362 -3.887 1.00 0.00 H new ATOM 0 HG23 THR A 6 3.352 -7.900 -4.740 1.00 0.00 H new ATOM 77 N ILE A 7 5.304 -6.278 -1.376 1.00 0.00 N ATOM 78 CA ILE A 7 5.993 -5.006 -1.171 1.00 0.00 C ATOM 79 C ILE A 7 5.742 -4.039 -2.326 1.00 0.00 C ATOM 80 O ILE A 7 6.005 -4.356 -3.486 1.00 0.00 O ATOM 81 CB ILE A 7 7.514 -5.206 -0.996 1.00 0.00 C ATOM 82 CG1 ILE A 7 7.796 -6.114 0.203 1.00 0.00 C ATOM 83 CG2 ILE A 7 8.214 -3.866 -0.825 1.00 0.00 C ATOM 84 CD1 ILE A 7 9.081 -6.904 0.074 1.00 0.00 C ATOM 0 H ILE A 7 4.575 -6.473 -0.690 1.00 0.00 H new ATOM 0 HA ILE A 7 5.585 -4.577 -0.256 1.00 0.00 H new ATOM 0 HB ILE A 7 7.905 -5.684 -1.894 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.842 -5.506 1.106 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.964 -6.807 0.327 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.285 -4.028 -0.703 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.038 -3.249 -1.706 1.00 0.00 H new ATOM 0 HG23 ILE A 7 7.821 -3.360 0.057 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.217 -7.525 0.959 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.031 -7.539 -0.811 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.922 -6.217 -0.020 1.00 0.00 H new ATOM 96 N CYS A 8 5.238 -2.853 -1.997 1.00 0.00 N ATOM 97 CA CYS A 8 4.958 -1.834 -3.002 1.00 0.00 C ATOM 98 C CYS A 8 6.255 -1.189 -3.484 1.00 0.00 C ATOM 99 O CYS A 8 7.238 -1.134 -2.744 1.00 0.00 O ATOM 100 CB CYS A 8 4.022 -0.765 -2.430 1.00 0.00 C ATOM 101 SG CYS A 8 2.295 -0.906 -2.996 1.00 0.00 S ATOM 0 H CYS A 8 5.015 -2.574 -1.041 1.00 0.00 H new ATOM 0 HA CYS A 8 4.469 -2.313 -3.850 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.042 -0.825 -1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.403 0.219 -2.702 1.00 0.00 H new ATOM 106 N PRO A 9 6.278 -0.692 -4.735 1.00 0.00 N ATOM 107 CA PRO A 9 7.466 -0.051 -5.308 1.00 0.00 C ATOM 108 C PRO A 9 8.079 0.979 -4.365 1.00 0.00 C ATOM 109 O PRO A 9 7.364 1.765 -3.742 1.00 0.00 O ATOM 110 CB PRO A 9 6.926 0.627 -6.566 1.00 0.00 C ATOM 111 CG PRO A 9 5.755 -0.202 -6.967 1.00 0.00 C ATOM 112 CD PRO A 9 5.150 -0.718 -5.689 1.00 0.00 C ATOM 0 HA PRO A 9 8.265 -0.766 -5.503 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.632 1.657 -6.366 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.679 0.657 -7.354 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.033 0.390 -7.529 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.063 -1.025 -7.612 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.326 -0.089 -5.353 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.752 -1.725 -5.812 1.00 0.00 H new ATOM 120 N ASP A 10 9.407 0.966 -4.262 1.00 0.00 N ATOM 121 CA ASP A 10 10.124 1.895 -3.393 1.00 0.00 C ATOM 122 C ASP A 10 9.727 1.694 -1.933 1.00 0.00 C ATOM 123 O ASP A 10 9.049 0.724 -1.593 1.00 0.00 O ATOM 124 CB ASP A 10 9.855 3.341 -3.817 1.00 0.00 C ATOM 125 CG ASP A 10 9.954 3.530 -5.318 1.00 0.00 C ATOM 126 OD1 ASP A 10 11.039 3.268 -5.878 1.00 0.00 O ATOM 127 OD2 ASP A 10 8.947 3.939 -5.933 1.00 0.00 O ATOM 0 H ASP A 10 10.009 0.320 -4.772 1.00 0.00 H new ATOM 0 HA ASP A 10 11.190 1.692 -3.490 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.861 3.637 -3.481 1.00 0.00 H new ATOM 0 HB3 ASP A 10 10.568 4.001 -3.322 1.00 0.00 H new ATOM 132 N GLY A 11 10.157 2.615 -1.075 1.00 0.00 N ATOM 133 CA GLY A 11 9.839 2.521 0.339 1.00 0.00 C ATOM 134 C GLY A 11 8.425 2.974 0.641 1.00 0.00 C ATOM 135 O GLY A 11 8.218 4.006 1.280 1.00 0.00 O ATOM 0 H GLY A 11 10.720 3.425 -1.334 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.967 1.490 0.670 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.542 3.128 0.909 1.00 0.00 H new ATOM 139 N THR A 12 7.450 2.201 0.174 1.00 0.00 N ATOM 140 CA THR A 12 6.045 2.524 0.387 1.00 0.00 C ATOM 141 C THR A 12 5.274 1.318 0.913 1.00 0.00 C ATOM 142 O THR A 12 5.669 0.173 0.695 1.00 0.00 O ATOM 143 CB THR A 12 5.381 3.009 -0.914 1.00 0.00 C ATOM 144 OG1 THR A 12 5.375 1.953 -1.881 1.00 0.00 O ATOM 145 CG2 THR A 12 6.112 4.216 -1.481 1.00 0.00 C ATOM 0 H THR A 12 7.609 1.344 -0.356 1.00 0.00 H new ATOM 0 HA THR A 12 6.014 3.323 1.128 1.00 0.00 H new ATOM 0 HB THR A 12 4.356 3.301 -0.685 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.210 1.974 -2.393 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.623 4.539 -2.400 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.092 5.028 -0.754 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.146 3.947 -1.696 1.00 0.00 H new ATOM 153 N THR A 13 4.169 1.585 1.601 1.00 0.00 N ATOM 154 CA THR A 13 3.337 0.522 2.152 1.00 0.00 C ATOM 155 C THR A 13 1.972 0.503 1.472 1.00 0.00 C ATOM 156 O THR A 13 1.503 1.528 0.979 1.00 0.00 O ATOM 157 CB THR A 13 3.151 0.683 3.675 1.00 0.00 C ATOM 158 OG1 THR A 13 2.671 -0.542 4.242 1.00 0.00 O ATOM 159 CG2 THR A 13 2.177 1.808 3.994 1.00 0.00 C ATOM 0 H THR A 13 3.829 2.528 1.790 1.00 0.00 H new ATOM 0 HA THR A 13 3.849 -0.422 1.964 1.00 0.00 H new ATOM 0 HB THR A 13 4.120 0.933 4.108 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.557 -0.432 5.209 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.066 1.898 5.075 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.559 2.745 3.589 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.208 1.588 3.547 1.00 0.00 H new ATOM 167 N CYS A 14 1.345 -0.668 1.435 1.00 0.00 N ATOM 168 CA CYS A 14 0.041 -0.810 0.797 1.00 0.00 C ATOM 169 C CYS A 14 -1.041 -1.163 1.810 1.00 0.00 C ATOM 170 O CYS A 14 -0.789 -1.859 2.793 1.00 0.00 O ATOM 171 CB CYS A 14 0.099 -1.881 -0.294 1.00 0.00 C ATOM 172 SG CYS A 14 -0.049 -3.587 0.330 1.00 0.00 S ATOM 0 H CYS A 14 1.716 -1.529 1.837 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.214 0.150 0.349 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.701 -1.697 -1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.041 -1.783 -0.834 1.00 0.00 H new ATOM 177 N SER A 15 -2.248 -0.675 1.551 1.00 0.00 N ATOM 178 CA SER A 15 -3.388 -0.929 2.422 1.00 0.00 C ATOM 179 C SER A 15 -4.678 -0.960 1.611 1.00 0.00 C ATOM 180 O SER A 15 -4.798 -0.275 0.595 1.00 0.00 O ATOM 181 CB SER A 15 -3.478 0.144 3.509 1.00 0.00 C ATOM 182 OG SER A 15 -3.395 -0.431 4.802 1.00 0.00 O ATOM 0 H SER A 15 -2.463 -0.097 0.739 1.00 0.00 H new ATOM 0 HA SER A 15 -3.249 -1.900 2.898 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.674 0.868 3.377 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.417 0.689 3.410 1.00 0.00 H new ATOM 0 HG SER A 15 -3.453 0.276 5.479 1.00 0.00 H new ATOM 188 N LEU A 16 -5.637 -1.761 2.059 1.00 0.00 N ATOM 189 CA LEU A 16 -6.912 -1.879 1.364 1.00 0.00 C ATOM 190 C LEU A 16 -7.942 -0.909 1.932 1.00 0.00 C ATOM 191 O LEU A 16 -8.434 -1.090 3.046 1.00 0.00 O ATOM 192 CB LEU A 16 -7.440 -3.314 1.458 1.00 0.00 C ATOM 193 CG LEU A 16 -8.751 -3.575 0.712 1.00 0.00 C ATOM 194 CD1 LEU A 16 -8.612 -3.216 -0.760 1.00 0.00 C ATOM 195 CD2 LEU A 16 -9.171 -5.029 0.869 1.00 0.00 C ATOM 0 H LEU A 16 -5.556 -2.336 2.897 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.745 -1.627 0.317 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.679 -3.991 1.070 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.583 -3.564 2.509 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.525 -2.942 1.146 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.555 -3.409 -1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.357 -2.160 -0.855 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.825 -3.821 -1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.105 -5.198 0.333 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.396 -5.678 0.461 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.314 -5.254 1.926 1.00 0.00 H new ATOM 207 N SER A 17 -8.269 0.116 1.152 1.00 0.00 N ATOM 208 CA SER A 17 -9.248 1.113 1.568 1.00 0.00 C ATOM 209 C SER A 17 -10.653 0.512 1.559 1.00 0.00 C ATOM 210 O SER A 17 -10.883 -0.525 0.939 1.00 0.00 O ATOM 211 CB SER A 17 -9.188 2.328 0.639 1.00 0.00 C ATOM 212 OG SER A 17 -9.022 3.527 1.377 1.00 0.00 O ATOM 0 H SER A 17 -7.870 0.278 0.227 1.00 0.00 H new ATOM 0 HA SER A 17 -9.012 1.433 2.583 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.362 2.212 -0.063 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.103 2.384 0.049 1.00 0.00 H new ATOM 0 HG SER A 17 -8.985 4.288 0.761 1.00 0.00 H new ATOM 218 N PRO A 18 -11.618 1.152 2.247 1.00 0.00 N ATOM 219 CA PRO A 18 -13.000 0.660 2.305 1.00 0.00 C ATOM 220 C PRO A 18 -13.657 0.611 0.928 1.00 0.00 C ATOM 221 O PRO A 18 -14.734 0.038 0.764 1.00 0.00 O ATOM 222 CB PRO A 18 -13.715 1.679 3.200 1.00 0.00 C ATOM 223 CG PRO A 18 -12.854 2.895 3.166 1.00 0.00 C ATOM 224 CD PRO A 18 -11.447 2.395 3.021 1.00 0.00 C ATOM 0 HA PRO A 18 -13.047 -0.361 2.683 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -14.717 1.895 2.830 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.825 1.302 4.217 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.126 3.544 2.334 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -12.969 3.481 4.078 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.815 3.113 2.498 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -10.983 2.208 3.989 1.00 0.00 H new ATOM 232 N TYR A 19 -13.001 1.216 -0.058 1.00 0.00 N ATOM 233 CA TYR A 19 -13.520 1.243 -1.422 1.00 0.00 C ATOM 234 C TYR A 19 -12.973 0.077 -2.240 1.00 0.00 C ATOM 235 O TYR A 19 -13.210 -0.013 -3.444 1.00 0.00 O ATOM 236 CB TYR A 19 -13.160 2.567 -2.100 1.00 0.00 C ATOM 237 CG TYR A 19 -13.586 3.786 -1.315 1.00 0.00 C ATOM 238 CD1 TYR A 19 -14.923 4.155 -1.239 1.00 0.00 C ATOM 239 CD2 TYR A 19 -12.651 4.568 -0.649 1.00 0.00 C ATOM 240 CE1 TYR A 19 -15.316 5.269 -0.522 1.00 0.00 C ATOM 241 CE2 TYR A 19 -13.036 5.683 0.070 1.00 0.00 C ATOM 242 CZ TYR A 19 -14.369 6.029 0.131 1.00 0.00 C ATOM 243 OH TYR A 19 -14.757 7.138 0.846 1.00 0.00 O ATOM 0 H TYR A 19 -12.108 1.695 0.062 1.00 0.00 H new ATOM 0 HA TYR A 19 -14.605 1.149 -1.371 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -12.082 2.604 -2.255 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -13.625 2.599 -3.085 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -15.668 3.562 -1.749 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -11.606 4.300 -0.694 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -16.360 5.543 -0.473 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -12.296 6.281 0.582 1.00 0.00 H new ATOM 0 HH TYR A 19 -13.969 7.561 1.246 1.00 0.00 H new ATOM 253 N GLY A 20 -12.238 -0.812 -1.578 1.00 0.00 N ATOM 254 CA GLY A 20 -11.667 -1.959 -2.260 1.00 0.00 C ATOM 255 C GLY A 20 -10.573 -1.568 -3.234 1.00 0.00 C ATOM 256 O GLY A 20 -10.591 -1.978 -4.395 1.00 0.00 O ATOM 0 H GLY A 20 -12.028 -0.758 -0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.262 -2.652 -1.523 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -12.455 -2.488 -2.796 1.00 0.00 H new ATOM 260 N VAL A 21 -9.619 -0.771 -2.761 1.00 0.00 N ATOM 261 CA VAL A 21 -8.513 -0.321 -3.597 1.00 0.00 C ATOM 262 C VAL A 21 -7.176 -0.464 -2.873 1.00 0.00 C ATOM 263 O VAL A 21 -7.111 -0.384 -1.646 1.00 0.00 O ATOM 264 CB VAL A 21 -8.703 1.148 -4.026 1.00 0.00 C ATOM 265 CG1 VAL A 21 -8.546 2.082 -2.835 1.00 0.00 C ATOM 266 CG2 VAL A 21 -7.725 1.514 -5.133 1.00 0.00 C ATOM 0 H VAL A 21 -9.591 -0.424 -1.802 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.506 -0.955 -4.484 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.715 1.262 -4.414 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.684 3.113 -3.161 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.293 1.837 -2.080 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.549 1.966 -2.411 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.875 2.554 -5.422 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.704 1.380 -4.775 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.894 0.870 -5.996 1.00 0.00 H new ATOM 276 N TRP A 22 -6.113 -0.673 -3.644 1.00 0.00 N ATOM 277 CA TRP A 22 -4.774 -0.822 -3.083 1.00 0.00 C ATOM 278 C TRP A 22 -3.856 0.290 -3.583 1.00 0.00 C ATOM 279 O TRP A 22 -3.676 0.460 -4.789 1.00 0.00 O ATOM 280 CB TRP A 22 -4.185 -2.184 -3.459 1.00 0.00 C ATOM 281 CG TRP A 22 -4.977 -3.346 -2.940 1.00 0.00 C ATOM 282 CD1 TRP A 22 -6.009 -3.981 -3.568 1.00 0.00 C ATOM 283 CD2 TRP A 22 -4.798 -4.013 -1.685 1.00 0.00 C ATOM 284 NE1 TRP A 22 -6.482 -5.003 -2.781 1.00 0.00 N ATOM 285 CE2 TRP A 22 -5.755 -5.042 -1.620 1.00 0.00 C ATOM 286 CE3 TRP A 22 -3.920 -3.840 -0.611 1.00 0.00 C ATOM 287 CZ2 TRP A 22 -5.859 -5.894 -0.523 1.00 0.00 C ATOM 288 CZ3 TRP A 22 -4.024 -4.686 0.477 1.00 0.00 C ATOM 289 CH2 TRP A 22 -4.987 -5.702 0.514 1.00 0.00 C ATOM 0 H TRP A 22 -6.153 -0.743 -4.661 1.00 0.00 H new ATOM 0 HA TRP A 22 -4.852 -0.755 -1.998 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -4.121 -2.255 -4.545 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -3.167 -2.249 -3.075 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -6.397 -3.719 -4.541 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -7.249 -5.630 -3.022 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.174 -3.059 -0.631 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -6.601 -6.678 -0.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.351 -4.561 1.313 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -5.043 -6.347 1.378 1.00 0.00 H new ATOM 300 N TYR A 23 -3.277 1.044 -2.654 1.00 0.00 N ATOM 301 CA TYR A 23 -2.379 2.137 -3.014 1.00 0.00 C ATOM 302 C TYR A 23 -1.225 2.249 -2.023 1.00 0.00 C ATOM 303 O TYR A 23 -1.369 1.916 -0.847 1.00 0.00 O ATOM 304 CB TYR A 23 -3.147 3.461 -3.078 1.00 0.00 C ATOM 305 CG TYR A 23 -3.851 3.825 -1.789 1.00 0.00 C ATOM 306 CD1 TYR A 23 -3.195 4.537 -0.791 1.00 0.00 C ATOM 307 CD2 TYR A 23 -5.175 3.463 -1.572 1.00 0.00 C ATOM 308 CE1 TYR A 23 -3.838 4.875 0.385 1.00 0.00 C ATOM 309 CE2 TYR A 23 -5.824 3.799 -0.399 1.00 0.00 C ATOM 310 CZ TYR A 23 -5.152 4.504 0.576 1.00 0.00 C ATOM 311 OH TYR A 23 -5.795 4.841 1.745 1.00 0.00 O ATOM 0 H TYR A 23 -3.412 0.920 -1.651 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.964 1.919 -3.998 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.453 4.260 -3.339 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.884 3.404 -3.879 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.166 4.831 -0.937 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.706 2.910 -2.333 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.313 5.427 1.151 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.854 3.510 -0.247 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.716 4.506 1.720 1.00 0.00 H new ATOM 321 N CYS A 24 -0.081 2.725 -2.508 1.00 0.00 N ATOM 322 CA CYS A 24 1.100 2.887 -1.666 1.00 0.00 C ATOM 323 C CYS A 24 1.528 4.351 -1.611 1.00 0.00 C ATOM 324 O CYS A 24 1.421 5.076 -2.601 1.00 0.00 O ATOM 325 CB CYS A 24 2.252 2.023 -2.185 1.00 0.00 C ATOM 326 SG CYS A 24 1.820 0.973 -3.611 1.00 0.00 S ATOM 0 H CYS A 24 0.053 3.005 -3.480 1.00 0.00 H new ATOM 0 HA CYS A 24 0.844 2.562 -0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.080 2.673 -2.466 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.607 1.386 -1.374 1.00 0.00 H new ATOM 331 N SER A 25 2.011 4.781 -0.448 1.00 0.00 N ATOM 332 CA SER A 25 2.451 6.161 -0.267 1.00 0.00 C ATOM 333 C SER A 25 3.895 6.219 0.228 1.00 0.00 C ATOM 334 O SER A 25 4.287 5.457 1.113 1.00 0.00 O ATOM 335 CB SER A 25 1.533 6.884 0.721 1.00 0.00 C ATOM 336 OG SER A 25 0.816 7.926 0.082 1.00 0.00 O ATOM 0 H SER A 25 2.107 4.195 0.381 1.00 0.00 H new ATOM 0 HA SER A 25 2.401 6.659 -1.235 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.833 6.173 1.160 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.125 7.294 1.539 1.00 0.00 H new ATOM 0 HG SER A 25 0.235 8.371 0.734 1.00 0.00 H new ATOM 342 N PRO A 26 4.710 7.128 -0.341 1.00 0.00 N ATOM 343 CA PRO A 26 6.117 7.286 0.041 1.00 0.00 C ATOM 344 C PRO A 26 6.275 7.920 1.418 1.00 0.00 C ATOM 345 O PRO A 26 7.333 7.820 2.040 1.00 0.00 O ATOM 346 CB PRO A 26 6.695 8.213 -1.042 1.00 0.00 C ATOM 347 CG PRO A 26 5.641 8.309 -2.097 1.00 0.00 C ATOM 348 CD PRO A 26 4.334 8.071 -1.400 1.00 0.00 C ATOM 0 HA PRO A 26 6.624 6.323 0.106 1.00 0.00 H new ATOM 0 HB2 PRO A 26 6.929 9.195 -0.632 1.00 0.00 H new ATOM 0 HB3 PRO A 26 7.621 7.809 -1.450 1.00 0.00 H new ATOM 0 HG2 PRO A 26 5.655 9.289 -2.575 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.805 7.570 -2.881 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.916 8.992 -0.994 1.00 0.00 H new ATOM 0 HD3 PRO A 26 3.586 7.650 -2.072 1.00 0.00 H new ATOM 356 N PHE A 27 5.215 8.575 1.885 1.00 0.00 N ATOM 357 CA PHE A 27 5.228 9.232 3.189 1.00 0.00 C ATOM 358 C PHE A 27 6.352 10.261 3.272 1.00 0.00 C ATOM 359 O PHE A 27 7.060 10.345 4.276 1.00 0.00 O ATOM 360 CB PHE A 27 5.379 8.196 4.307 1.00 0.00 C ATOM 361 CG PHE A 27 4.101 7.477 4.637 1.00 0.00 C ATOM 362 CD1 PHE A 27 3.011 8.169 5.141 1.00 0.00 C ATOM 363 CD2 PHE A 27 3.990 6.110 4.443 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.834 7.511 5.444 1.00 0.00 C ATOM 365 CE2 PHE A 27 2.816 5.446 4.745 1.00 0.00 C ATOM 366 CZ PHE A 27 1.737 6.148 5.246 1.00 0.00 C ATOM 0 H PHE A 27 4.334 8.665 1.378 1.00 0.00 H new ATOM 0 HA PHE A 27 4.278 9.752 3.314 1.00 0.00 H new ATOM 0 HB2 PHE A 27 6.132 7.465 4.014 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.749 8.693 5.204 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.082 9.235 5.299 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.831 5.557 4.051 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.991 8.062 5.835 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.742 4.380 4.589 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.819 5.631 5.483 1.00 0.00 H new ATOM 376 N SER A 28 6.507 11.046 2.210 1.00 0.00 N ATOM 377 CA SER A 28 7.542 12.073 2.160 1.00 0.00 C ATOM 378 C SER A 28 7.154 13.189 1.195 1.00 0.00 C ATOM 379 O SER A 28 7.644 14.323 1.375 1.00 0.00 O ATOM 380 CB SER A 28 8.880 11.461 1.740 1.00 0.00 C ATOM 381 OG SER A 28 9.668 12.396 1.022 1.00 0.00 O ATOM 382 OXT SER A 28 6.363 12.918 0.267 1.00 0.00 O ATOM 0 H SER A 28 5.928 10.990 1.372 1.00 0.00 H new ATOM 0 HA SER A 28 7.644 12.499 3.158 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.423 11.126 2.624 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.702 10.581 1.122 1.00 0.00 H new ATOM 0 HG SER A 28 10.518 11.980 0.767 1.00 0.00 H new