USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 195 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 VAL N :NH3+ 139:sc= -0.314 (180deg=-0.442) USER MOD Single : A 3 HIS : no HD1:sc= -0.409 X(o=-0.41,f=-0.22) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -21:sc= -1.37! USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.173 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 69:sc= 0.565 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.835 -4.572 0.728 1.00 0.00 N ATOM 2 CA VAL A 1 -9.528 -3.996 1.135 1.00 0.00 C ATOM 3 C VAL A 1 -8.499 -4.121 0.017 1.00 0.00 C ATOM 4 O VAL A 1 -8.809 -4.601 -1.074 1.00 0.00 O ATOM 5 CB VAL A 1 -8.978 -4.687 2.398 1.00 0.00 C ATOM 6 CG1 VAL A 1 -9.831 -4.343 3.609 1.00 0.00 C ATOM 7 CG2 VAL A 1 -8.906 -6.193 2.197 1.00 0.00 C ATOM 0 H1 VAL A 1 -11.243 -5.103 1.524 1.00 0.00 H new ATOM 0 H2 VAL A 1 -11.482 -3.805 0.455 1.00 0.00 H new ATOM 0 H3 VAL A 1 -10.696 -5.212 -0.080 1.00 0.00 H new ATOM 0 HA VAL A 1 -9.702 -2.942 1.351 1.00 0.00 H new ATOM 0 HB VAL A 1 -7.967 -4.321 2.578 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -9.427 -4.840 4.491 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -9.823 -3.264 3.765 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -10.854 -4.678 3.440 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -8.515 -6.662 3.100 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -9.903 -6.580 1.989 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -8.248 -6.417 1.358 1.00 0.00 H new ATOM 19 N ILE A 2 -7.275 -3.684 0.296 1.00 0.00 N ATOM 20 CA ILE A 2 -6.198 -3.745 -0.685 1.00 0.00 C ATOM 21 C ILE A 2 -5.270 -4.922 -0.409 1.00 0.00 C ATOM 22 O ILE A 2 -5.028 -5.277 0.745 1.00 0.00 O ATOM 23 CB ILE A 2 -5.366 -2.446 -0.696 1.00 0.00 C ATOM 24 CG1 ILE A 2 -6.247 -1.235 -0.367 1.00 0.00 C ATOM 25 CG2 ILE A 2 -4.684 -2.268 -2.043 1.00 0.00 C ATOM 26 CD1 ILE A 2 -7.347 -0.980 -1.377 1.00 0.00 C ATOM 0 H ILE A 2 -7.004 -3.284 1.194 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.669 -3.873 -1.659 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.597 -2.521 0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.697 -1.382 0.615 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.617 -0.348 -0.300 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.100 -1.347 -2.037 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.024 -3.115 -2.231 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.438 -2.214 -2.828 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.925 -0.107 -1.073 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.906 -0.800 -2.357 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.002 -1.849 -1.428 1.00 0.00 H new ATOM 38 N HIS A 3 -4.752 -5.523 -1.475 1.00 0.00 N ATOM 39 CA HIS A 3 -3.849 -6.661 -1.350 1.00 0.00 C ATOM 40 C HIS A 3 -2.635 -6.495 -2.258 1.00 0.00 C ATOM 41 O HIS A 3 -1.532 -6.924 -1.917 1.00 0.00 O ATOM 42 CB HIS A 3 -4.583 -7.959 -1.688 1.00 0.00 C ATOM 43 CG HIS A 3 -5.459 -8.457 -0.580 1.00 0.00 C ATOM 44 ND1 HIS A 3 -5.167 -9.581 0.164 1.00 0.00 N ATOM 45 CD2 HIS A 3 -6.626 -7.976 -0.089 1.00 0.00 C ATOM 46 CE1 HIS A 3 -6.116 -9.771 1.063 1.00 0.00 C ATOM 47 NE2 HIS A 3 -7.012 -8.811 0.931 1.00 0.00 N ATOM 0 H HIS A 3 -4.943 -5.240 -2.436 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.502 -6.707 -0.318 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -5.192 -7.801 -2.578 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.850 -8.728 -1.934 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -7.154 -7.100 -0.435 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -6.152 -10.575 1.783 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -7.855 -8.706 1.495 1.00 0.00 H new ATOM 56 N CYS A 4 -2.849 -5.867 -3.413 1.00 0.00 N ATOM 57 CA CYS A 4 -1.778 -5.635 -4.380 1.00 0.00 C ATOM 58 C CYS A 4 -1.092 -6.944 -4.768 1.00 0.00 C ATOM 59 O CYS A 4 -1.545 -7.647 -5.672 1.00 0.00 O ATOM 60 CB CYS A 4 -0.755 -4.644 -3.816 1.00 0.00 C ATOM 61 SG CYS A 4 -1.426 -3.525 -2.544 1.00 0.00 S ATOM 0 H CYS A 4 -3.759 -5.508 -3.703 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.223 -5.208 -5.279 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.079 -5.202 -3.390 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.354 -4.047 -4.635 1.00 0.00 H new ATOM 66 N ASP A 5 0.000 -7.269 -4.079 1.00 0.00 N ATOM 67 CA ASP A 5 0.742 -8.494 -4.353 1.00 0.00 C ATOM 68 C ASP A 5 0.283 -9.619 -3.431 1.00 0.00 C ATOM 69 O ASP A 5 1.065 -10.500 -3.074 1.00 0.00 O ATOM 70 CB ASP A 5 2.244 -8.255 -4.176 1.00 0.00 C ATOM 71 CG ASP A 5 3.057 -8.777 -5.346 1.00 0.00 C ATOM 72 OD1 ASP A 5 2.525 -9.601 -6.119 1.00 0.00 O ATOM 73 OD2 ASP A 5 4.227 -8.362 -5.487 1.00 0.00 O ATOM 0 H ASP A 5 0.389 -6.700 -3.327 1.00 0.00 H new ATOM 0 HA ASP A 5 0.548 -8.788 -5.384 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.427 -7.187 -4.058 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.580 -8.739 -3.259 1.00 0.00 H new ATOM 78 N ALA A 6 -0.992 -9.576 -3.047 1.00 0.00 N ATOM 79 CA ALA A 6 -1.567 -10.584 -2.161 1.00 0.00 C ATOM 80 C ALA A 6 -0.852 -10.602 -0.814 1.00 0.00 C ATOM 81 O ALA A 6 -1.006 -11.539 -0.030 1.00 0.00 O ATOM 82 CB ALA A 6 -1.515 -11.959 -2.811 1.00 0.00 C ATOM 0 H ALA A 6 -1.648 -8.851 -3.338 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.610 -10.322 -1.986 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.948 -12.697 -2.136 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.081 -11.943 -3.742 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.479 -12.223 -3.021 1.00 0.00 H new ATOM 88 N ALA A 7 -0.074 -9.557 -0.550 1.00 0.00 N ATOM 89 CA ALA A 7 0.664 -9.444 0.701 1.00 0.00 C ATOM 90 C ALA A 7 0.530 -8.043 1.284 1.00 0.00 C ATOM 91 O ALA A 7 0.314 -7.076 0.552 1.00 0.00 O ATOM 92 CB ALA A 7 2.129 -9.793 0.484 1.00 0.00 C ATOM 0 H ALA A 7 0.061 -8.774 -1.189 1.00 0.00 H new ATOM 0 HA ALA A 7 0.239 -10.150 1.414 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.668 -9.704 1.427 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.209 -10.816 0.116 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.561 -9.109 -0.247 1.00 0.00 H new ATOM 98 N THR A 8 0.656 -7.941 2.605 1.00 0.00 N ATOM 99 CA THR A 8 0.544 -6.661 3.292 1.00 0.00 C ATOM 100 C THR A 8 -0.785 -5.984 2.967 1.00 0.00 C ATOM 101 O THR A 8 -0.878 -5.186 2.033 1.00 0.00 O ATOM 102 CB THR A 8 1.705 -5.720 2.916 1.00 0.00 C ATOM 103 OG1 THR A 8 2.958 -6.340 3.231 1.00 0.00 O ATOM 104 CG2 THR A 8 1.593 -4.392 3.652 1.00 0.00 C ATOM 0 H THR A 8 0.836 -8.734 3.221 1.00 0.00 H new ATOM 0 HA THR A 8 0.591 -6.863 4.362 1.00 0.00 H new ATOM 0 HB THR A 8 1.651 -5.527 1.845 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.691 -5.737 2.988 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.425 -3.747 3.368 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.653 -3.908 3.388 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.621 -4.568 4.727 1.00 0.00 H new ATOM 112 N ILE A 9 -1.813 -6.314 3.743 1.00 0.00 N ATOM 113 CA ILE A 9 -3.140 -5.746 3.541 1.00 0.00 C ATOM 114 C ILE A 9 -3.165 -4.265 3.901 1.00 0.00 C ATOM 115 O ILE A 9 -2.454 -3.824 4.805 1.00 0.00 O ATOM 116 CB ILE A 9 -4.203 -6.489 4.375 1.00 0.00 C ATOM 117 CG1 ILE A 9 -4.003 -8.001 4.267 1.00 0.00 C ATOM 118 CG2 ILE A 9 -5.603 -6.102 3.918 1.00 0.00 C ATOM 119 CD1 ILE A 9 -4.582 -8.773 5.433 1.00 0.00 C ATOM 0 H ILE A 9 -1.751 -6.973 4.519 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.376 -5.862 2.483 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.089 -6.199 5.420 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.462 -8.355 3.344 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.936 -8.214 4.195 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.342 -6.635 4.517 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.742 -5.028 4.042 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.729 -6.365 2.868 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.403 -9.838 5.289 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.106 -8.447 6.358 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.655 -8.590 5.494 1.00 0.00 H new ATOM 131 N CYS A 10 -3.985 -3.502 3.186 1.00 0.00 N ATOM 132 CA CYS A 10 -4.102 -2.068 3.426 1.00 0.00 C ATOM 133 C CYS A 10 -5.562 -1.621 3.348 1.00 0.00 C ATOM 134 O CYS A 10 -6.388 -2.292 2.730 1.00 0.00 O ATOM 135 CB CYS A 10 -3.260 -1.296 2.408 1.00 0.00 C ATOM 136 SG CYS A 10 -1.511 -1.116 2.881 1.00 0.00 S ATOM 0 H CYS A 10 -4.579 -3.853 2.435 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.732 -1.856 4.429 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.315 -1.804 1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.693 -0.305 2.270 1.00 0.00 H new ATOM 141 N PRO A 11 -5.907 -0.479 3.976 1.00 0.00 N ATOM 142 CA PRO A 11 -7.279 0.042 3.967 1.00 0.00 C ATOM 143 C PRO A 11 -7.748 0.398 2.560 1.00 0.00 C ATOM 144 O PRO A 11 -6.960 0.846 1.729 1.00 0.00 O ATOM 145 CB PRO A 11 -7.202 1.302 4.839 1.00 0.00 C ATOM 146 CG PRO A 11 -5.939 1.163 5.620 1.00 0.00 C ATOM 147 CD PRO A 11 -4.999 0.392 4.742 1.00 0.00 C ATOM 0 HA PRO A 11 -7.993 -0.695 4.334 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.189 2.204 4.227 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.066 1.377 5.499 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.526 2.140 5.873 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.116 0.639 6.559 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.424 1.049 4.090 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.282 -0.185 5.326 1.00 0.00 H new ATOM 155 N ASP A 12 -9.037 0.196 2.301 1.00 0.00 N ATOM 156 CA ASP A 12 -9.613 0.494 0.993 1.00 0.00 C ATOM 157 C ASP A 12 -9.464 1.974 0.651 1.00 0.00 C ATOM 158 O ASP A 12 -9.517 2.359 -0.518 1.00 0.00 O ATOM 159 CB ASP A 12 -11.091 0.096 0.961 1.00 0.00 C ATOM 160 CG ASP A 12 -11.983 1.118 1.640 1.00 0.00 C ATOM 161 OD1 ASP A 12 -11.754 1.407 2.833 1.00 0.00 O ATOM 162 OD2 ASP A 12 -12.910 1.630 0.978 1.00 0.00 O ATOM 0 H ASP A 12 -9.703 -0.173 2.980 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.070 -0.086 0.246 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -11.408 -0.027 -0.074 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -11.214 -0.871 1.450 1.00 0.00 H new ATOM 167 N GLY A 13 -9.277 2.798 1.677 1.00 0.00 N ATOM 168 CA GLY A 13 -9.124 4.227 1.465 1.00 0.00 C ATOM 169 C GLY A 13 -7.694 4.621 1.148 1.00 0.00 C ATOM 170 O GLY A 13 -7.345 5.801 1.198 1.00 0.00 O ATOM 0 H GLY A 13 -9.229 2.502 2.652 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.773 4.541 0.647 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.454 4.760 2.356 1.00 0.00 H new ATOM 174 N THR A 14 -6.865 3.633 0.822 1.00 0.00 N ATOM 175 CA THR A 14 -5.465 3.886 0.496 1.00 0.00 C ATOM 176 C THR A 14 -5.002 3.010 -0.664 1.00 0.00 C ATOM 177 O THR A 14 -5.715 2.103 -1.093 1.00 0.00 O ATOM 178 CB THR A 14 -4.550 3.632 1.709 1.00 0.00 C ATOM 179 OG1 THR A 14 -4.718 2.289 2.178 1.00 0.00 O ATOM 180 CG2 THR A 14 -4.856 4.608 2.835 1.00 0.00 C ATOM 0 H THR A 14 -7.138 2.651 0.777 1.00 0.00 H new ATOM 0 HA THR A 14 -5.394 4.935 0.208 1.00 0.00 H new ATOM 0 HB THR A 14 -3.518 3.780 1.392 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.579 1.939 1.867 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.197 4.408 3.679 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.698 5.628 2.485 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.893 4.489 3.148 1.00 0.00 H new ATOM 188 N THR A 15 -3.801 3.286 -1.165 1.00 0.00 N ATOM 189 CA THR A 15 -3.240 2.522 -2.275 1.00 0.00 C ATOM 190 C THR A 15 -1.852 1.990 -1.930 1.00 0.00 C ATOM 191 O THR A 15 -1.209 2.466 -0.994 1.00 0.00 O ATOM 192 CB THR A 15 -3.149 3.374 -3.556 1.00 0.00 C ATOM 193 OG1 THR A 15 -2.664 2.576 -4.643 1.00 0.00 O ATOM 194 CG2 THR A 15 -2.231 4.571 -3.351 1.00 0.00 C ATOM 0 H THR A 15 -3.198 4.033 -0.820 1.00 0.00 H new ATOM 0 HA THR A 15 -3.913 1.684 -2.454 1.00 0.00 H new ATOM 0 HB THR A 15 -4.148 3.740 -3.791 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.611 3.125 -5.453 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.184 5.155 -4.270 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.619 5.193 -2.545 1.00 0.00 H new ATOM 0 HG23 THR A 15 -1.231 4.223 -3.092 1.00 0.00 H new ATOM 202 N CYS A 16 -1.396 1.001 -2.693 1.00 0.00 N ATOM 203 CA CYS A 16 -0.084 0.405 -2.468 1.00 0.00 C ATOM 204 C CYS A 16 1.026 1.330 -2.954 1.00 0.00 C ATOM 205 O CYS A 16 1.082 1.681 -4.132 1.00 0.00 O ATOM 206 CB CYS A 16 0.020 -0.943 -3.182 1.00 0.00 C ATOM 207 SG CYS A 16 -1.584 -1.744 -3.500 1.00 0.00 S ATOM 0 H CYS A 16 -1.915 0.596 -3.472 1.00 0.00 H new ATOM 0 HA CYS A 16 0.034 0.252 -1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.537 -0.800 -4.131 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.636 -1.613 -2.582 1.00 0.00 H new ATOM 212 N SER A 17 1.909 1.714 -2.040 1.00 0.00 N ATOM 213 CA SER A 17 3.023 2.593 -2.375 1.00 0.00 C ATOM 214 C SER A 17 4.341 1.994 -1.897 1.00 0.00 C ATOM 215 O SER A 17 4.452 1.552 -0.754 1.00 0.00 O ATOM 216 CB SER A 17 2.819 3.974 -1.751 1.00 0.00 C ATOM 217 OG SER A 17 2.522 4.943 -2.742 1.00 0.00 O ATOM 0 H SER A 17 1.875 1.430 -1.061 1.00 0.00 H new ATOM 0 HA SER A 17 3.061 2.699 -3.459 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.008 3.932 -1.024 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.718 4.268 -1.209 1.00 0.00 H new ATOM 0 HG SER A 17 2.394 5.817 -2.317 1.00 0.00 H new ATOM 223 N LEU A 18 5.336 1.978 -2.777 1.00 0.00 N ATOM 224 CA LEU A 18 6.643 1.427 -2.438 1.00 0.00 C ATOM 225 C LEU A 18 7.572 2.508 -1.899 1.00 0.00 C ATOM 226 O LEU A 18 7.799 3.529 -2.550 1.00 0.00 O ATOM 227 CB LEU A 18 7.276 0.758 -3.660 1.00 0.00 C ATOM 228 CG LEU A 18 7.181 -0.770 -3.693 1.00 0.00 C ATOM 229 CD1 LEU A 18 7.917 -1.322 -4.904 1.00 0.00 C ATOM 230 CD2 LEU A 18 7.738 -1.375 -2.411 1.00 0.00 C ATOM 0 H LEU A 18 5.263 2.339 -3.728 1.00 0.00 H new ATOM 0 HA LEU A 18 6.497 0.679 -1.659 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.801 1.154 -4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.328 1.041 -3.704 1.00 0.00 H new ATOM 0 HG LEU A 18 6.129 -1.044 -3.770 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.840 -2.409 -4.912 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.473 -0.920 -5.814 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.967 -1.033 -4.854 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.660 -2.461 -2.457 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.784 -1.091 -2.299 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.169 -1.006 -1.558 1.00 0.00 H new ATOM 242 N SER A 19 8.110 2.272 -0.708 1.00 0.00 N ATOM 243 CA SER A 19 9.022 3.216 -0.074 1.00 0.00 C ATOM 244 C SER A 19 10.423 3.094 -0.675 1.00 0.00 C ATOM 245 O SER A 19 10.737 2.094 -1.320 1.00 0.00 O ATOM 246 CB SER A 19 9.074 2.962 1.435 1.00 0.00 C ATOM 247 OG SER A 19 8.761 4.138 2.161 1.00 0.00 O ATOM 0 H SER A 19 7.929 1.431 -0.160 1.00 0.00 H new ATOM 0 HA SER A 19 8.655 4.227 -0.252 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.372 2.171 1.698 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.068 2.612 1.714 1.00 0.00 H new ATOM 0 HG SER A 19 7.814 4.356 2.038 1.00 0.00 H new ATOM 253 N PRO A 20 11.289 4.110 -0.478 1.00 0.00 N ATOM 254 CA PRO A 20 12.658 4.095 -1.012 1.00 0.00 C ATOM 255 C PRO A 20 13.451 2.870 -0.561 1.00 0.00 C ATOM 256 O PRO A 20 14.537 2.600 -1.074 1.00 0.00 O ATOM 257 CB PRO A 20 13.285 5.369 -0.437 1.00 0.00 C ATOM 258 CG PRO A 20 12.132 6.260 -0.137 1.00 0.00 C ATOM 259 CD PRO A 20 11.007 5.352 0.269 1.00 0.00 C ATOM 0 HA PRO A 20 12.661 4.053 -2.101 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.863 5.154 0.462 1.00 0.00 H new ATOM 0 HB3 PRO A 20 13.966 5.831 -1.151 1.00 0.00 H new ATOM 0 HG2 PRO A 20 12.377 6.960 0.662 1.00 0.00 H new ATOM 0 HG3 PRO A 20 11.860 6.854 -1.009 1.00 0.00 H new ATOM 0 HD2 PRO A 20 10.996 5.181 1.345 1.00 0.00 H new ATOM 0 HD3 PRO A 20 10.036 5.770 0.003 1.00 0.00 H new ATOM 267 N TYR A 21 12.905 2.138 0.407 1.00 0.00 N ATOM 268 CA TYR A 21 13.565 0.947 0.934 1.00 0.00 C ATOM 269 C TYR A 21 12.771 -0.313 0.601 1.00 0.00 C ATOM 270 O TYR A 21 12.856 -1.318 1.308 1.00 0.00 O ATOM 271 CB TYR A 21 13.746 1.064 2.452 1.00 0.00 C ATOM 272 CG TYR A 21 13.351 2.412 3.016 1.00 0.00 C ATOM 273 CD1 TYR A 21 14.124 3.543 2.775 1.00 0.00 C ATOM 274 CD2 TYR A 21 12.205 2.554 3.788 1.00 0.00 C ATOM 275 CE1 TYR A 21 13.764 4.774 3.287 1.00 0.00 C ATOM 276 CE2 TYR A 21 11.839 3.783 4.303 1.00 0.00 C ATOM 277 CZ TYR A 21 12.622 4.890 4.050 1.00 0.00 C ATOM 278 OH TYR A 21 12.260 6.115 4.561 1.00 0.00 O ATOM 0 H TYR A 21 12.007 2.349 0.842 1.00 0.00 H new ATOM 0 HA TYR A 21 14.545 0.871 0.463 1.00 0.00 H new ATOM 0 HB2 TYR A 21 13.153 0.290 2.939 1.00 0.00 H new ATOM 0 HB3 TYR A 21 14.790 0.870 2.699 1.00 0.00 H new ATOM 0 HD1 TYR A 21 15.020 3.457 2.178 1.00 0.00 H new ATOM 0 HD2 TYR A 21 11.590 1.689 3.989 1.00 0.00 H new ATOM 0 HE1 TYR A 21 14.375 5.643 3.090 1.00 0.00 H new ATOM 0 HE2 TYR A 21 10.944 3.876 4.901 1.00 0.00 H new ATOM 0 HH TYR A 21 11.430 6.023 5.074 1.00 0.00 H new ATOM 288 N GLY A 22 12.001 -0.252 -0.482 1.00 0.00 N ATOM 289 CA GLY A 22 11.203 -1.393 -0.894 1.00 0.00 C ATOM 290 C GLY A 22 10.219 -1.832 0.174 1.00 0.00 C ATOM 291 O GLY A 22 10.262 -2.973 0.635 1.00 0.00 O ATOM 0 H GLY A 22 11.916 0.568 -1.082 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.658 -1.141 -1.804 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.864 -2.225 -1.138 1.00 0.00 H new ATOM 295 N VAL A 23 9.332 -0.923 0.569 1.00 0.00 N ATOM 296 CA VAL A 23 8.335 -1.222 1.591 1.00 0.00 C ATOM 297 C VAL A 23 6.927 -0.902 1.101 1.00 0.00 C ATOM 298 O VAL A 23 6.624 0.240 0.754 1.00 0.00 O ATOM 299 CB VAL A 23 8.607 -0.436 2.888 1.00 0.00 C ATOM 300 CG1 VAL A 23 7.628 -0.843 3.980 1.00 0.00 C ATOM 301 CG2 VAL A 23 10.042 -0.645 3.346 1.00 0.00 C ATOM 0 H VAL A 23 9.284 0.026 0.197 1.00 0.00 H new ATOM 0 HA VAL A 23 8.408 -2.289 1.799 1.00 0.00 H new ATOM 0 HB VAL A 23 8.463 0.625 2.683 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.838 -0.276 4.887 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.610 -0.637 3.651 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.734 -1.908 4.185 1.00 0.00 H new ATOM 0 HG21 VAL A 23 10.217 -0.083 4.263 1.00 0.00 H new ATOM 0 HG22 VAL A 23 10.214 -1.705 3.532 1.00 0.00 H new ATOM 0 HG23 VAL A 23 10.725 -0.297 2.571 1.00 0.00 H new ATOM 311 N TRP A 24 6.072 -1.919 1.078 1.00 0.00 N ATOM 312 CA TRP A 24 4.693 -1.751 0.633 1.00 0.00 C ATOM 313 C TRP A 24 3.826 -1.180 1.751 1.00 0.00 C ATOM 314 O TRP A 24 3.383 -1.909 2.639 1.00 0.00 O ATOM 315 CB TRP A 24 4.120 -3.093 0.169 1.00 0.00 C ATOM 316 CG TRP A 24 4.701 -3.579 -1.124 1.00 0.00 C ATOM 317 CD1 TRP A 24 5.568 -4.621 -1.294 1.00 0.00 C ATOM 318 CD2 TRP A 24 4.453 -3.046 -2.430 1.00 0.00 C ATOM 319 NE1 TRP A 24 5.874 -4.767 -2.625 1.00 0.00 N ATOM 320 CE2 TRP A 24 5.203 -3.812 -3.343 1.00 0.00 C ATOM 321 CE3 TRP A 24 3.670 -1.995 -2.916 1.00 0.00 C ATOM 322 CZ2 TRP A 24 5.191 -3.560 -4.713 1.00 0.00 C ATOM 323 CZ3 TRP A 24 3.659 -1.746 -4.275 1.00 0.00 C ATOM 324 CH2 TRP A 24 4.415 -2.526 -5.160 1.00 0.00 C ATOM 0 H TRP A 24 6.310 -2.869 1.363 1.00 0.00 H new ATOM 0 HA TRP A 24 4.690 -1.050 -0.202 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.298 -3.841 0.942 1.00 0.00 H new ATOM 0 HB3 TRP A 24 3.040 -2.999 0.059 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.956 -5.239 -0.498 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.499 -5.472 -3.016 1.00 0.00 H new ATOM 0 HE3 TRP A 24 3.084 -1.388 -2.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.773 -4.159 -5.397 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.058 -0.937 -4.662 1.00 0.00 H new ATOM 0 HH2 TRP A 24 4.384 -2.306 -6.217 1.00 0.00 H new ATOM 335 N TYR A 25 3.582 0.127 1.700 1.00 0.00 N ATOM 336 CA TYR A 25 2.761 0.789 2.709 1.00 0.00 C ATOM 337 C TYR A 25 1.512 1.398 2.081 1.00 0.00 C ATOM 338 O TYR A 25 1.446 1.593 0.866 1.00 0.00 O ATOM 339 CB TYR A 25 3.566 1.869 3.439 1.00 0.00 C ATOM 340 CG TYR A 25 4.051 2.991 2.546 1.00 0.00 C ATOM 341 CD1 TYR A 25 5.263 2.895 1.874 1.00 0.00 C ATOM 342 CD2 TYR A 25 3.300 4.149 2.382 1.00 0.00 C ATOM 343 CE1 TYR A 25 5.712 3.920 1.063 1.00 0.00 C ATOM 344 CE2 TYR A 25 3.743 5.178 1.573 1.00 0.00 C ATOM 345 CZ TYR A 25 4.949 5.059 0.916 1.00 0.00 C ATOM 346 OH TYR A 25 5.393 6.082 0.110 1.00 0.00 O ATOM 0 H TYR A 25 3.940 0.747 0.973 1.00 0.00 H new ATOM 0 HA TYR A 25 2.450 0.036 3.434 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.950 2.292 4.232 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.427 1.403 3.918 1.00 0.00 H new ATOM 0 HD1 TYR A 25 5.864 2.005 1.987 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.355 4.246 2.895 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.656 3.829 0.547 1.00 0.00 H new ATOM 0 HE2 TYR A 25 3.147 6.071 1.456 1.00 0.00 H new ATOM 0 HH TYR A 25 4.737 6.810 0.115 1.00 0.00 H new ATOM 356 N CYS A 26 0.521 1.689 2.918 1.00 0.00 N ATOM 357 CA CYS A 26 -0.733 2.271 2.454 1.00 0.00 C ATOM 358 C CYS A 26 -0.643 3.792 2.394 1.00 0.00 C ATOM 359 O CYS A 26 -0.242 4.439 3.362 1.00 0.00 O ATOM 360 CB CYS A 26 -1.879 1.849 3.375 1.00 0.00 C ATOM 361 SG CYS A 26 -1.549 0.322 4.311 1.00 0.00 S ATOM 0 H CYS A 26 0.563 1.530 3.925 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.927 1.902 1.447 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.084 2.657 4.077 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.780 1.710 2.777 1.00 0.00 H new ATOM 366 N SER A 27 -1.018 4.356 1.250 1.00 0.00 N ATOM 367 CA SER A 27 -0.981 5.802 1.059 1.00 0.00 C ATOM 368 C SER A 27 -2.311 6.313 0.504 1.00 0.00 C ATOM 369 O SER A 27 -2.710 5.944 -0.601 1.00 0.00 O ATOM 370 CB SER A 27 0.159 6.183 0.113 1.00 0.00 C ATOM 371 OG SER A 27 0.894 7.285 0.618 1.00 0.00 O ATOM 0 H SER A 27 -1.351 3.833 0.440 1.00 0.00 H new ATOM 0 HA SER A 27 -0.810 6.267 2.030 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.824 5.330 -0.023 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.246 6.431 -0.868 1.00 0.00 H new ATOM 0 HG SER A 27 1.618 7.508 -0.004 1.00 0.00 H new ATOM 377 N PRO A 28 -3.020 7.170 1.264 1.00 0.00 N ATOM 378 CA PRO A 28 -4.310 7.724 0.834 1.00 0.00 C ATOM 379 C PRO A 28 -4.185 8.556 -0.438 1.00 0.00 C ATOM 380 O PRO A 28 -3.183 9.240 -0.648 1.00 0.00 O ATOM 381 CB PRO A 28 -4.739 8.612 2.010 1.00 0.00 C ATOM 382 CG PRO A 28 -3.931 8.142 3.170 1.00 0.00 C ATOM 383 CD PRO A 28 -2.629 7.665 2.595 1.00 0.00 C ATOM 0 HA PRO A 28 -5.027 6.938 0.597 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -4.549 9.664 1.798 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -5.806 8.514 2.208 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -3.770 8.947 3.887 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -4.441 7.339 3.702 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.898 8.470 2.528 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -2.182 6.879 3.204 1.00 0.00 H new ATOM 391 N PHE A 29 -5.210 8.494 -1.284 1.00 0.00 N ATOM 392 CA PHE A 29 -5.215 9.245 -2.535 1.00 0.00 C ATOM 393 C PHE A 29 -6.285 10.332 -2.512 1.00 0.00 C ATOM 394 O PHE A 29 -7.249 10.249 -1.750 1.00 0.00 O ATOM 395 CB PHE A 29 -5.450 8.309 -3.725 1.00 0.00 C ATOM 396 CG PHE A 29 -6.356 7.149 -3.418 1.00 0.00 C ATOM 397 CD1 PHE A 29 -7.690 7.356 -3.103 1.00 0.00 C ATOM 398 CD2 PHE A 29 -5.872 5.851 -3.448 1.00 0.00 C ATOM 399 CE1 PHE A 29 -8.523 6.289 -2.822 1.00 0.00 C ATOM 400 CE2 PHE A 29 -6.700 4.781 -3.168 1.00 0.00 C ATOM 401 CZ PHE A 29 -8.027 5.000 -2.855 1.00 0.00 C ATOM 0 H PHE A 29 -6.046 7.932 -1.126 1.00 0.00 H new ATOM 0 HA PHE A 29 -4.239 9.718 -2.645 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.877 8.883 -4.547 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.489 7.926 -4.069 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -8.083 8.362 -3.077 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.835 5.674 -3.693 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -9.560 6.463 -2.577 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -6.310 3.774 -3.194 1.00 0.00 H new ATOM 0 HZ PHE A 29 -8.676 4.165 -2.636 1.00 0.00 H new