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 93:sc= 0.594 USER MOD Single : A 12 THR OG1 : rot -37:sc= -3.38! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 23:sc= 0.00124 USER MOD Single : A 17 SER OG : rot 120:sc= 0.0287 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.498 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 0.996 -4.717 3.823 1.00 0.00 N ATOM 22 CA CYS A 2 0.792 -5.363 2.532 1.00 0.00 C ATOM 23 C CYS A 2 0.219 -6.765 2.704 1.00 0.00 C ATOM 24 O CYS A 2 0.945 -7.710 3.013 1.00 0.00 O ATOM 25 CB CYS A 2 2.109 -5.428 1.756 1.00 0.00 C ATOM 26 SG CYS A 2 2.872 -3.801 1.457 1.00 0.00 S ATOM 0 HA CYS A 2 0.075 -4.767 1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.813 -6.053 2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.931 -5.916 0.798 1.00 0.00 H new ATOM 31 N ASP A 3 -1.087 -6.890 2.498 1.00 0.00 N ATOM 32 CA ASP A 3 -1.762 -8.176 2.625 1.00 0.00 C ATOM 33 C ASP A 3 -2.156 -8.715 1.255 1.00 0.00 C ATOM 34 O ASP A 3 -1.925 -8.066 0.234 1.00 0.00 O ATOM 35 CB ASP A 3 -3.002 -8.039 3.511 1.00 0.00 C ATOM 36 CG ASP A 3 -3.047 -9.083 4.610 1.00 0.00 C ATOM 37 OD1 ASP A 3 -2.601 -10.224 4.364 1.00 0.00 O ATOM 38 OD2 ASP A 3 -3.530 -8.761 5.716 1.00 0.00 O ATOM 0 H ASP A 3 -1.700 -6.116 2.242 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.071 -8.880 3.089 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -3.018 -7.045 3.958 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.897 -8.126 2.895 1.00 0.00 H new ATOM 43 N ALA A 4 -2.750 -9.905 1.241 1.00 0.00 N ATOM 44 CA ALA A 4 -3.176 -10.535 -0.004 1.00 0.00 C ATOM 45 C ALA A 4 -2.017 -10.636 -0.993 1.00 0.00 C ATOM 46 O ALA A 4 -0.856 -10.729 -0.592 1.00 0.00 O ATOM 47 CB ALA A 4 -4.337 -9.761 -0.614 1.00 0.00 C ATOM 0 H ALA A 4 -2.947 -10.452 2.079 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.510 -11.548 0.222 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.646 -10.241 -1.543 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.174 -9.750 0.085 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.023 -8.738 -0.821 1.00 0.00 H new ATOM 53 N ALA A 5 -2.336 -10.621 -2.284 1.00 0.00 N ATOM 54 CA ALA A 5 -1.318 -10.714 -3.324 1.00 0.00 C ATOM 55 C ALA A 5 -0.886 -9.330 -3.802 1.00 0.00 C ATOM 56 O ALA A 5 -1.266 -8.891 -4.887 1.00 0.00 O ATOM 57 CB ALA A 5 -1.833 -11.543 -4.491 1.00 0.00 C ATOM 0 H ALA A 5 -3.291 -10.545 -2.634 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.444 -11.207 -2.898 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.064 -11.605 -5.261 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.080 -12.546 -4.144 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.724 -11.073 -4.906 1.00 0.00 H new ATOM 63 N THR A 6 -0.085 -8.650 -2.986 1.00 0.00 N ATOM 64 CA THR A 6 0.403 -7.319 -3.327 1.00 0.00 C ATOM 65 C THR A 6 1.915 -7.227 -3.149 1.00 0.00 C ATOM 66 O THR A 6 2.661 -7.185 -4.128 1.00 0.00 O ATOM 67 CB THR A 6 -0.273 -6.229 -2.473 1.00 0.00 C ATOM 68 OG1 THR A 6 -1.658 -6.542 -2.284 1.00 0.00 O ATOM 69 CG2 THR A 6 -0.143 -4.866 -3.136 1.00 0.00 C ATOM 0 H THR A 6 0.239 -9.000 -2.084 1.00 0.00 H new ATOM 0 HA THR A 6 0.151 -7.151 -4.374 1.00 0.00 H new ATOM 0 HB THR A 6 0.227 -6.195 -1.505 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.768 -7.050 -1.453 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.627 -4.112 -2.516 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.912 -4.617 -3.252 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.620 -4.891 -4.116 1.00 0.00 H new ATOM 77 N ILE A 7 2.360 -7.202 -1.894 1.00 0.00 N ATOM 78 CA ILE A 7 3.783 -7.120 -1.581 1.00 0.00 C ATOM 79 C ILE A 7 4.463 -6.002 -2.368 1.00 0.00 C ATOM 80 O ILE A 7 5.211 -6.258 -3.313 1.00 0.00 O ATOM 81 CB ILE A 7 4.500 -8.454 -1.869 1.00 0.00 C ATOM 82 CG1 ILE A 7 3.616 -9.634 -1.460 1.00 0.00 C ATOM 83 CG2 ILE A 7 5.834 -8.507 -1.137 1.00 0.00 C ATOM 84 CD1 ILE A 7 3.868 -10.887 -2.269 1.00 0.00 C ATOM 0 H ILE A 7 1.752 -7.238 -1.076 1.00 0.00 H new ATOM 0 HA ILE A 7 3.858 -6.900 -0.516 1.00 0.00 H new ATOM 0 HB ILE A 7 4.691 -8.522 -2.940 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.782 -9.853 -0.405 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.570 -9.347 -1.566 1.00 0.00 H new ATOM 0 HG21 ILE A 7 6.329 -9.455 -1.350 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.466 -7.685 -1.472 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.664 -8.420 -0.064 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.206 -11.682 -1.924 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.674 -10.685 -3.322 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.905 -11.198 -2.144 1.00 0.00 H new ATOM 96 N CYS A 8 4.198 -4.763 -1.969 1.00 0.00 N ATOM 97 CA CYS A 8 4.784 -3.600 -2.628 1.00 0.00 C ATOM 98 C CYS A 8 6.285 -3.524 -2.347 1.00 0.00 C ATOM 99 O CYS A 8 6.789 -4.240 -1.482 1.00 0.00 O ATOM 100 CB CYS A 8 4.088 -2.324 -2.150 1.00 0.00 C ATOM 101 SG CYS A 8 2.649 -1.842 -3.158 1.00 0.00 S ATOM 0 H CYS A 8 3.579 -4.537 -1.190 1.00 0.00 H new ATOM 0 HA CYS A 8 4.642 -3.699 -3.704 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.765 -2.463 -1.118 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.809 -1.507 -2.151 1.00 0.00 H new ATOM 106 N PRO A 9 7.025 -2.657 -3.073 1.00 0.00 N ATOM 107 CA PRO A 9 8.472 -2.507 -2.884 1.00 0.00 C ATOM 108 C PRO A 9 8.868 -2.431 -1.411 1.00 0.00 C ATOM 109 O PRO A 9 8.077 -2.011 -0.565 1.00 0.00 O ATOM 110 CB PRO A 9 8.777 -1.191 -3.595 1.00 0.00 C ATOM 111 CG PRO A 9 7.761 -1.114 -4.682 1.00 0.00 C ATOM 112 CD PRO A 9 6.516 -1.760 -4.134 1.00 0.00 C ATOM 0 HA PRO A 9 9.028 -3.360 -3.274 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.696 -0.343 -2.914 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.790 -1.182 -3.997 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.571 -0.079 -4.966 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.107 -1.631 -5.577 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.823 -1.019 -3.734 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.980 -2.315 -4.904 1.00 0.00 H new ATOM 120 N ASP A 10 10.095 -2.850 -1.114 1.00 0.00 N ATOM 121 CA ASP A 10 10.604 -2.844 0.255 1.00 0.00 C ATOM 122 C ASP A 10 10.599 -1.438 0.850 1.00 0.00 C ATOM 123 O ASP A 10 10.591 -1.273 2.070 1.00 0.00 O ATOM 124 CB ASP A 10 12.022 -3.415 0.291 1.00 0.00 C ATOM 125 CG ASP A 10 12.141 -4.612 1.215 1.00 0.00 C ATOM 126 OD1 ASP A 10 11.478 -4.613 2.274 1.00 0.00 O ATOM 127 OD2 ASP A 10 12.898 -5.548 0.880 1.00 0.00 O ATOM 0 H ASP A 10 10.758 -3.199 -1.806 1.00 0.00 H new ATOM 0 HA ASP A 10 9.943 -3.468 0.857 1.00 0.00 H new ATOM 0 HB2 ASP A 10 12.319 -3.706 -0.716 1.00 0.00 H new ATOM 0 HB3 ASP A 10 12.715 -2.639 0.616 1.00 0.00 H new ATOM 132 N GLY A 11 10.609 -0.428 -0.015 1.00 0.00 N ATOM 133 CA GLY A 11 10.612 0.947 0.453 1.00 0.00 C ATOM 134 C GLY A 11 9.250 1.604 0.349 1.00 0.00 C ATOM 135 O GLY A 11 9.144 2.831 0.361 1.00 0.00 O ATOM 0 H GLY A 11 10.615 -0.536 -1.029 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.945 0.972 1.491 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.333 1.522 -0.127 1.00 0.00 H new ATOM 139 N THR A 12 8.205 0.789 0.245 1.00 0.00 N ATOM 140 CA THR A 12 6.843 1.300 0.137 1.00 0.00 C ATOM 141 C THR A 12 5.884 0.496 1.010 1.00 0.00 C ATOM 142 O THR A 12 6.141 -0.665 1.326 1.00 0.00 O ATOM 143 CB THR A 12 6.342 1.266 -1.318 1.00 0.00 C ATOM 144 OG1 THR A 12 6.111 -0.086 -1.722 1.00 0.00 O ATOM 145 CG2 THR A 12 7.350 1.914 -2.257 1.00 0.00 C ATOM 0 H THR A 12 8.275 -0.228 0.233 1.00 0.00 H new ATOM 0 HA THR A 12 6.866 2.334 0.481 1.00 0.00 H new ATOM 0 HB THR A 12 5.409 1.828 -1.370 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.795 -0.667 -1.327 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.972 1.877 -3.279 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.504 2.953 -1.965 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.297 1.377 -2.201 1.00 0.00 H new ATOM 153 N THR A 13 4.779 1.125 1.398 1.00 0.00 N ATOM 154 CA THR A 13 3.781 0.472 2.238 1.00 0.00 C ATOM 155 C THR A 13 2.454 0.312 1.502 1.00 0.00 C ATOM 156 O THR A 13 2.161 1.051 0.562 1.00 0.00 O ATOM 157 CB THR A 13 3.543 1.258 3.543 1.00 0.00 C ATOM 158 OG1 THR A 13 2.787 0.462 4.464 1.00 0.00 O ATOM 159 CG2 THR A 13 2.805 2.561 3.268 1.00 0.00 C ATOM 0 H THR A 13 4.552 2.086 1.144 1.00 0.00 H new ATOM 0 HA THR A 13 4.174 -0.515 2.483 1.00 0.00 H new ATOM 0 HB THR A 13 4.514 1.495 3.978 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.642 0.968 5.291 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.650 3.096 4.205 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.396 3.178 2.591 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.840 2.343 2.811 1.00 0.00 H new ATOM 167 N CYS A 14 1.653 -0.657 1.939 1.00 0.00 N ATOM 168 CA CYS A 14 0.356 -0.914 1.324 1.00 0.00 C ATOM 169 C CYS A 14 -0.775 -0.599 2.297 1.00 0.00 C ATOM 170 O CYS A 14 -0.784 -1.079 3.431 1.00 0.00 O ATOM 171 CB CYS A 14 0.254 -2.374 0.876 1.00 0.00 C ATOM 172 SG CYS A 14 1.723 -2.989 -0.007 1.00 0.00 S ATOM 0 H CYS A 14 1.881 -1.276 2.717 1.00 0.00 H new ATOM 0 HA CYS A 14 0.264 -0.265 0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.082 -3.000 1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.617 -2.484 0.230 1.00 0.00 H new ATOM 177 N SER A 15 -1.727 0.212 1.846 1.00 0.00 N ATOM 178 CA SER A 15 -2.863 0.594 2.676 1.00 0.00 C ATOM 179 C SER A 15 -4.138 0.681 1.843 1.00 0.00 C ATOM 180 O SER A 15 -4.113 1.133 0.698 1.00 0.00 O ATOM 181 CB SER A 15 -2.593 1.935 3.361 1.00 0.00 C ATOM 182 OG SER A 15 -1.929 1.751 4.599 1.00 0.00 O ATOM 0 H SER A 15 -1.734 0.617 0.910 1.00 0.00 H new ATOM 0 HA SER A 15 -3.000 -0.173 3.438 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.986 2.564 2.709 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.534 2.460 3.524 1.00 0.00 H new ATOM 0 HG SER A 15 -1.464 0.888 4.596 1.00 0.00 H new ATOM 188 N LEU A 16 -5.249 0.242 2.424 1.00 0.00 N ATOM 189 CA LEU A 16 -6.534 0.268 1.735 1.00 0.00 C ATOM 190 C LEU A 16 -7.352 1.486 2.152 1.00 0.00 C ATOM 191 O LEU A 16 -7.859 1.552 3.272 1.00 0.00 O ATOM 192 CB LEU A 16 -7.319 -1.013 2.029 1.00 0.00 C ATOM 193 CG LEU A 16 -8.705 -1.089 1.385 1.00 0.00 C ATOM 194 CD1 LEU A 16 -8.590 -1.118 -0.131 1.00 0.00 C ATOM 195 CD2 LEU A 16 -9.457 -2.312 1.888 1.00 0.00 C ATOM 0 H LEU A 16 -5.286 -0.136 3.371 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.342 0.332 0.664 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.731 -1.866 1.690 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.432 -1.112 3.109 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.266 -0.198 1.668 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.586 -1.172 -0.570 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.090 -0.213 -0.475 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.011 -1.990 -0.435 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.441 -2.352 1.421 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.898 -3.213 1.634 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.572 -2.249 2.970 1.00 0.00 H new ATOM 207 N SER A 17 -7.479 2.446 1.241 1.00 0.00 N ATOM 208 CA SER A 17 -8.238 3.662 1.510 1.00 0.00 C ATOM 209 C SER A 17 -9.708 3.335 1.770 1.00 0.00 C ATOM 210 O SER A 17 -10.204 2.295 1.337 1.00 0.00 O ATOM 211 CB SER A 17 -8.115 4.631 0.332 1.00 0.00 C ATOM 212 OG SER A 17 -7.950 3.932 -0.889 1.00 0.00 O ATOM 0 H SER A 17 -7.066 2.405 0.309 1.00 0.00 H new ATOM 0 HA SER A 17 -7.827 4.134 2.402 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.005 5.258 0.278 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.266 5.296 0.491 1.00 0.00 H new ATOM 0 HG SER A 17 -8.687 4.154 -1.495 1.00 0.00 H new ATOM 218 N PRO A 18 -10.430 4.221 2.485 1.00 0.00 N ATOM 219 CA PRO A 18 -11.850 4.014 2.797 1.00 0.00 C ATOM 220 C PRO A 18 -12.698 3.821 1.544 1.00 0.00 C ATOM 221 O PRO A 18 -13.824 3.327 1.617 1.00 0.00 O ATOM 222 CB PRO A 18 -12.260 5.299 3.532 1.00 0.00 C ATOM 223 CG PRO A 18 -11.181 6.286 3.240 1.00 0.00 C ATOM 224 CD PRO A 18 -9.928 5.485 3.044 1.00 0.00 C ATOM 0 HA PRO A 18 -12.003 3.110 3.387 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -13.227 5.660 3.182 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.353 5.125 4.604 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.415 6.868 2.348 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.067 6.994 4.061 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.234 5.980 2.364 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.397 5.329 3.983 1.00 0.00 H new ATOM 232 N TYR A 19 -12.150 4.207 0.395 1.00 0.00 N ATOM 233 CA TYR A 19 -12.856 4.068 -0.874 1.00 0.00 C ATOM 234 C TYR A 19 -12.678 2.663 -1.439 1.00 0.00 C ATOM 235 O TYR A 19 -13.578 2.121 -2.081 1.00 0.00 O ATOM 236 CB TYR A 19 -12.347 5.099 -1.884 1.00 0.00 C ATOM 237 CG TYR A 19 -13.000 6.458 -1.753 1.00 0.00 C ATOM 238 CD1 TYR A 19 -12.884 7.198 -0.582 1.00 0.00 C ATOM 239 CD2 TYR A 19 -13.729 7.002 -2.802 1.00 0.00 C ATOM 240 CE1 TYR A 19 -13.478 8.440 -0.461 1.00 0.00 C ATOM 241 CE2 TYR A 19 -14.324 8.244 -2.690 1.00 0.00 C ATOM 242 CZ TYR A 19 -14.196 8.959 -1.518 1.00 0.00 C ATOM 243 OH TYR A 19 -14.788 10.196 -1.403 1.00 0.00 O ATOM 0 H TYR A 19 -11.220 4.618 0.317 1.00 0.00 H new ATOM 0 HA TYR A 19 -13.917 4.241 -0.691 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -11.270 5.211 -1.763 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -12.517 4.721 -2.892 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -12.320 6.796 0.247 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -13.833 6.445 -3.721 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -13.380 9.001 0.457 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -14.887 8.653 -3.516 1.00 0.00 H new ATOM 0 HH TYR A 19 -15.254 10.414 -2.237 1.00 0.00 H new ATOM 253 N GLY A 20 -11.507 2.081 -1.197 1.00 0.00 N ATOM 254 CA GLY A 20 -11.223 0.745 -1.688 1.00 0.00 C ATOM 255 C GLY A 20 -10.113 0.735 -2.721 1.00 0.00 C ATOM 256 O GLY A 20 -10.227 0.080 -3.757 1.00 0.00 O ATOM 0 H GLY A 20 -10.749 2.512 -0.668 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.943 0.105 -0.851 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -12.127 0.321 -2.125 1.00 0.00 H new ATOM 260 N VAL A 21 -9.040 1.466 -2.438 1.00 0.00 N ATOM 261 CA VAL A 21 -7.903 1.544 -3.349 1.00 0.00 C ATOM 262 C VAL A 21 -6.594 1.271 -2.615 1.00 0.00 C ATOM 263 O VAL A 21 -6.481 1.520 -1.415 1.00 0.00 O ATOM 264 CB VAL A 21 -7.821 2.928 -4.026 1.00 0.00 C ATOM 265 CG1 VAL A 21 -6.803 2.915 -5.156 1.00 0.00 C ATOM 266 CG2 VAL A 21 -9.189 3.355 -4.540 1.00 0.00 C ATOM 0 H VAL A 21 -8.934 2.014 -1.584 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.054 0.782 -4.114 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.493 3.653 -3.281 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.761 3.901 -5.620 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.821 2.659 -4.758 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.096 2.176 -5.901 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.110 4.333 -5.014 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.548 2.627 -5.268 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.890 3.411 -3.707 1.00 0.00 H new ATOM 276 N TRP A 22 -5.607 0.761 -3.344 1.00 0.00 N ATOM 277 CA TRP A 22 -4.303 0.458 -2.764 1.00 0.00 C ATOM 278 C TRP A 22 -3.226 1.351 -3.373 1.00 0.00 C ATOM 279 O TRP A 22 -3.107 1.449 -4.594 1.00 0.00 O ATOM 280 CB TRP A 22 -3.946 -1.013 -2.989 1.00 0.00 C ATOM 281 CG TRP A 22 -4.908 -1.968 -2.350 1.00 0.00 C ATOM 282 CD1 TRP A 22 -6.017 -2.520 -2.923 1.00 0.00 C ATOM 283 CD2 TRP A 22 -4.844 -2.489 -1.016 1.00 0.00 C ATOM 284 NE1 TRP A 22 -6.646 -3.352 -2.029 1.00 0.00 N ATOM 285 CE2 TRP A 22 -5.946 -3.349 -0.851 1.00 0.00 C ATOM 286 CE3 TRP A 22 -3.962 -2.311 0.054 1.00 0.00 C ATOM 287 CZ2 TRP A 22 -6.188 -4.030 0.339 1.00 0.00 C ATOM 288 CZ3 TRP A 22 -4.205 -2.988 1.236 1.00 0.00 C ATOM 289 CH2 TRP A 22 -5.309 -3.838 1.369 1.00 0.00 C ATOM 0 H TRP A 22 -5.685 0.549 -4.339 1.00 0.00 H new ATOM 0 HA TRP A 22 -4.354 0.649 -1.692 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.909 -1.210 -4.060 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.947 -1.200 -2.596 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -6.351 -2.330 -3.932 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -7.496 -3.885 -2.212 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.107 -1.658 -0.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.039 -4.686 0.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.531 -2.858 2.070 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -5.470 -4.353 2.305 1.00 0.00 H new ATOM 300 N TYR A 23 -2.447 2.003 -2.516 1.00 0.00 N ATOM 301 CA TYR A 23 -1.386 2.892 -2.976 1.00 0.00 C ATOM 302 C TYR A 23 -0.057 2.562 -2.301 1.00 0.00 C ATOM 303 O TYR A 23 -0.026 2.080 -1.168 1.00 0.00 O ATOM 304 CB TYR A 23 -1.763 4.350 -2.705 1.00 0.00 C ATOM 305 CG TYR A 23 -2.468 4.561 -1.383 1.00 0.00 C ATOM 306 CD1 TYR A 23 -1.746 4.716 -0.206 1.00 0.00 C ATOM 307 CD2 TYR A 23 -3.855 4.607 -1.312 1.00 0.00 C ATOM 308 CE1 TYR A 23 -2.386 4.910 1.003 1.00 0.00 C ATOM 309 CE2 TYR A 23 -4.502 4.801 -0.107 1.00 0.00 C ATOM 310 CZ TYR A 23 -3.764 4.952 1.048 1.00 0.00 C ATOM 311 OH TYR A 23 -4.405 5.145 2.250 1.00 0.00 O ATOM 0 H TYR A 23 -2.530 1.933 -1.502 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.267 2.746 -4.050 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.860 4.959 -2.726 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.406 4.705 -3.510 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.667 4.684 -0.237 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -4.437 4.489 -2.214 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.810 5.028 1.909 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.581 4.834 -0.070 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.374 5.150 2.107 1.00 0.00 H new ATOM 321 N CYS A 24 1.039 2.826 -3.008 1.00 0.00 N ATOM 322 CA CYS A 24 2.375 2.560 -2.485 1.00 0.00 C ATOM 323 C CYS A 24 3.360 3.631 -2.945 1.00 0.00 C ATOM 324 O CYS A 24 3.563 3.826 -4.144 1.00 0.00 O ATOM 325 CB CYS A 24 2.854 1.178 -2.936 1.00 0.00 C ATOM 326 SG CYS A 24 1.917 -0.205 -2.208 1.00 0.00 S ATOM 0 H CYS A 24 1.027 3.225 -3.947 1.00 0.00 H new ATOM 0 HA CYS A 24 2.326 2.581 -1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.786 1.118 -4.022 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.907 1.067 -2.676 1.00 0.00 H new ATOM 331 N SER A 25 3.965 4.326 -1.986 1.00 0.00 N ATOM 332 CA SER A 25 4.926 5.381 -2.294 1.00 0.00 C ATOM 333 C SER A 25 6.205 5.217 -1.475 1.00 0.00 C ATOM 334 O SER A 25 6.160 4.800 -0.318 1.00 0.00 O ATOM 335 CB SER A 25 4.308 6.754 -2.019 1.00 0.00 C ATOM 336 OG SER A 25 4.898 7.753 -2.832 1.00 0.00 O ATOM 0 H SER A 25 3.807 4.178 -0.989 1.00 0.00 H new ATOM 0 HA SER A 25 5.182 5.305 -3.351 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.235 6.717 -2.205 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.440 7.011 -0.968 1.00 0.00 H new ATOM 0 HG SER A 25 4.484 8.620 -2.638 1.00 0.00 H new ATOM 342 N PRO A 26 7.370 5.548 -2.066 1.00 0.00 N ATOM 343 CA PRO A 26 8.660 5.436 -1.383 1.00 0.00 C ATOM 344 C PRO A 26 8.922 6.610 -0.444 1.00 0.00 C ATOM 345 O PRO A 26 8.725 7.768 -0.814 1.00 0.00 O ATOM 346 CB PRO A 26 9.658 5.442 -2.538 1.00 0.00 C ATOM 347 CG PRO A 26 9.007 6.273 -3.590 1.00 0.00 C ATOM 348 CD PRO A 26 7.521 6.056 -3.445 1.00 0.00 C ATOM 0 HA PRO A 26 8.718 4.551 -0.750 1.00 0.00 H new ATOM 0 HB2 PRO A 26 10.615 5.866 -2.233 1.00 0.00 H new ATOM 0 HB3 PRO A 26 9.856 4.432 -2.896 1.00 0.00 H new ATOM 0 HG2 PRO A 26 9.260 7.326 -3.465 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.347 5.979 -4.583 1.00 0.00 H new ATOM 0 HD2 PRO A 26 6.966 6.982 -3.593 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.148 5.340 -4.178 1.00 0.00 H new ATOM 356 N PHE A 27 9.365 6.304 0.772 1.00 0.00 N ATOM 357 CA PHE A 27 9.653 7.335 1.764 1.00 0.00 C ATOM 358 C PHE A 27 11.152 7.602 1.855 1.00 0.00 C ATOM 359 O PHE A 27 11.886 6.860 2.508 1.00 0.00 O ATOM 360 CB PHE A 27 9.114 6.923 3.137 1.00 0.00 C ATOM 361 CG PHE A 27 7.984 5.936 3.071 1.00 0.00 C ATOM 362 CD1 PHE A 27 6.699 6.352 2.760 1.00 0.00 C ATOM 363 CD2 PHE A 27 8.208 4.591 3.317 1.00 0.00 C ATOM 364 CE1 PHE A 27 5.659 5.445 2.698 1.00 0.00 C ATOM 365 CE2 PHE A 27 7.172 3.680 3.255 1.00 0.00 C ATOM 366 CZ PHE A 27 5.896 4.107 2.945 1.00 0.00 C ATOM 0 H PHE A 27 9.532 5.351 1.094 1.00 0.00 H new ATOM 0 HA PHE A 27 9.156 8.252 1.447 1.00 0.00 H new ATOM 0 HB2 PHE A 27 9.927 6.493 3.722 1.00 0.00 H new ATOM 0 HB3 PHE A 27 8.776 7.814 3.667 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.509 7.397 2.564 1.00 0.00 H new ATOM 0 HD2 PHE A 27 9.204 4.251 3.560 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.662 5.782 2.457 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.360 2.634 3.449 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.085 3.396 2.896 1.00 0.00 H new ATOM 376 N SER A 28 11.599 8.667 1.197 1.00 0.00 N ATOM 377 CA SER A 28 13.011 9.035 1.202 1.00 0.00 C ATOM 378 C SER A 28 13.178 10.545 1.061 1.00 0.00 C ATOM 379 O SER A 28 12.188 11.218 0.706 1.00 0.00 O ATOM 380 CB SER A 28 13.752 8.317 0.071 1.00 0.00 C ATOM 381 OG SER A 28 14.255 9.240 -0.879 1.00 0.00 O ATOM 382 OXT SER A 28 14.297 11.041 1.307 1.00 0.00 O ATOM 0 H SER A 28 11.003 9.291 0.653 1.00 0.00 H new ATOM 0 HA SER A 28 13.439 8.728 2.156 1.00 0.00 H new ATOM 0 HB2 SER A 28 14.574 7.733 0.485 1.00 0.00 H new ATOM 0 HB3 SER A 28 13.078 7.616 -0.421 1.00 0.00 H new ATOM 0 HG SER A 28 14.725 8.755 -1.589 1.00 0.00 H new