USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 190 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 9 SER OG : rot 36:sc= 0.0445 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 165:sc= 0.0134 USER MOD Single : A 24 THR OG1 : rot 73:sc= -3.07! USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -10.584 1.224 0.610 1.00 0.00 N ATOM 40 CA CYS A 3 -9.189 1.514 0.972 1.00 0.00 C ATOM 41 C CYS A 3 -8.294 0.302 0.713 1.00 0.00 C ATOM 42 O CYS A 3 -8.779 -0.829 0.608 1.00 0.00 O ATOM 43 CB CYS A 3 -9.078 1.935 2.453 1.00 0.00 C ATOM 44 SG CYS A 3 -9.617 0.663 3.646 1.00 0.00 S ATOM 0 HA CYS A 3 -8.853 2.340 0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.042 2.198 2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.674 2.835 2.607 1.00 0.00 H new ATOM 49 N ALA A 4 -6.981 0.554 0.615 1.00 0.00 N ATOM 50 CA ALA A 4 -5.988 -0.494 0.384 1.00 0.00 C ATOM 51 C ALA A 4 -5.545 -1.117 1.712 1.00 0.00 C ATOM 52 O ALA A 4 -5.016 -0.423 2.585 1.00 0.00 O ATOM 53 CB ALA A 4 -4.796 0.075 -0.378 1.00 0.00 C ATOM 0 H ALA A 4 -6.582 1.490 0.694 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.439 -1.281 -0.221 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.062 -0.713 -0.545 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.132 0.468 -1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.342 0.877 0.204 1.00 0.00 H new ATOM 59 N GLU A 5 -5.775 -2.427 1.854 1.00 0.00 N ATOM 60 CA GLU A 5 -5.428 -3.158 3.081 1.00 0.00 C ATOM 61 C GLU A 5 -3.979 -3.686 3.038 1.00 0.00 C ATOM 62 O GLU A 5 -3.141 -3.144 2.312 1.00 0.00 O ATOM 63 CB GLU A 5 -6.459 -4.290 3.331 1.00 0.00 C ATOM 64 CG GLU A 5 -6.492 -5.388 2.268 1.00 0.00 C ATOM 65 CD GLU A 5 -7.672 -6.327 2.435 1.00 0.00 C ATOM 66 OE1 GLU A 5 -7.526 -7.340 3.151 1.00 0.00 O ATOM 67 OE2 GLU A 5 -8.739 -6.050 1.851 1.00 0.00 O ATOM 0 H GLU A 5 -6.202 -3.006 1.131 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.474 -2.468 3.924 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.245 -4.748 4.297 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.452 -3.846 3.402 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.534 -4.930 1.280 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.566 -5.962 2.315 1.00 0.00 H new ATOM 74 N GLU A 6 -3.701 -4.744 3.820 1.00 0.00 N ATOM 75 CA GLU A 6 -2.365 -5.351 3.891 1.00 0.00 C ATOM 76 C GLU A 6 -2.124 -6.308 2.716 1.00 0.00 C ATOM 77 O GLU A 6 -2.782 -7.349 2.601 1.00 0.00 O ATOM 78 CB GLU A 6 -2.151 -6.070 5.244 1.00 0.00 C ATOM 79 CG GLU A 6 -3.243 -7.069 5.633 1.00 0.00 C ATOM 80 CD GLU A 6 -2.971 -7.739 6.966 1.00 0.00 C ATOM 81 OE1 GLU A 6 -2.312 -8.800 6.975 1.00 0.00 O ATOM 82 OE2 GLU A 6 -3.418 -7.202 8.002 1.00 0.00 O ATOM 0 H GLU A 6 -4.393 -5.198 4.416 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.633 -4.546 3.819 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.196 -6.595 5.211 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.074 -5.317 6.029 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.202 -6.554 5.678 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.327 -7.831 4.858 1.00 0.00 H new ATOM 89 N GLY A 7 -1.182 -5.928 1.852 1.00 0.00 N ATOM 90 CA GLY A 7 -0.852 -6.734 0.682 1.00 0.00 C ATOM 91 C GLY A 7 -1.414 -6.153 -0.606 1.00 0.00 C ATOM 92 O GLY A 7 -1.308 -6.771 -1.667 1.00 0.00 O ATOM 0 H GLY A 7 -0.637 -5.070 1.942 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.231 -6.817 0.596 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.239 -7.744 0.820 1.00 0.00 H new ATOM 96 N GLU A 8 -2.014 -4.960 -0.500 1.00 0.00 N ATOM 97 CA GLU A 8 -2.602 -4.270 -1.649 1.00 0.00 C ATOM 98 C GLU A 8 -1.827 -2.993 -1.960 1.00 0.00 C ATOM 99 O GLU A 8 -1.125 -2.459 -1.095 1.00 0.00 O ATOM 100 CB GLU A 8 -4.080 -3.942 -1.379 1.00 0.00 C ATOM 101 CG GLU A 8 -5.014 -5.146 -1.462 1.00 0.00 C ATOM 102 CD GLU A 8 -5.349 -5.542 -2.890 1.00 0.00 C ATOM 103 OE1 GLU A 8 -4.610 -6.367 -3.466 1.00 0.00 O ATOM 104 OE2 GLU A 8 -6.350 -5.024 -3.430 1.00 0.00 O ATOM 0 H GLU A 8 -2.104 -4.451 0.380 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.543 -4.931 -2.514 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.166 -3.497 -0.388 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.410 -3.190 -2.096 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.551 -5.993 -0.955 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.937 -4.920 -0.928 1.00 0.00 H new ATOM 111 N SER A 9 -1.971 -2.500 -3.196 1.00 0.00 N ATOM 112 CA SER A 9 -1.279 -1.288 -3.643 1.00 0.00 C ATOM 113 C SER A 9 -1.981 -0.023 -3.158 1.00 0.00 C ATOM 114 O SER A 9 -3.201 0.113 -3.297 1.00 0.00 O ATOM 115 CB SER A 9 -1.177 -1.276 -5.167 1.00 0.00 C ATOM 116 OG SER A 9 -2.455 -1.399 -5.772 1.00 0.00 O ATOM 0 H SER A 9 -2.565 -2.926 -3.907 1.00 0.00 H new ATOM 0 HA SER A 9 -0.279 -1.299 -3.210 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.705 -0.349 -5.494 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.536 -2.094 -5.497 1.00 0.00 H new ATOM 0 HG SER A 9 -3.118 -0.915 -5.237 1.00 0.00 H new ATOM 122 N CYS A 10 -1.194 0.895 -2.591 1.00 0.00 N ATOM 123 CA CYS A 10 -1.721 2.163 -2.082 1.00 0.00 C ATOM 124 C CYS A 10 -1.449 3.309 -3.070 1.00 0.00 C ATOM 125 O CYS A 10 -1.326 4.477 -2.679 1.00 0.00 O ATOM 126 CB CYS A 10 -1.122 2.468 -0.700 1.00 0.00 C ATOM 127 SG CYS A 10 0.676 2.768 -0.698 1.00 0.00 S ATOM 0 H CYS A 10 -0.187 0.783 -2.473 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.802 2.072 -1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.623 3.344 -0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.338 1.633 -0.033 1.00 0.00 H new ATOM 132 N GLU A 11 -1.383 2.956 -4.363 1.00 0.00 N ATOM 133 CA GLU A 11 -1.131 3.927 -5.438 1.00 0.00 C ATOM 134 C GLU A 11 -2.424 4.630 -5.884 1.00 0.00 C ATOM 135 O GLU A 11 -2.375 5.629 -6.609 1.00 0.00 O ATOM 136 CB GLU A 11 -0.444 3.231 -6.634 1.00 0.00 C ATOM 137 CG GLU A 11 -1.278 2.144 -7.327 1.00 0.00 C ATOM 138 CD GLU A 11 -2.001 2.661 -8.555 1.00 0.00 C ATOM 139 OE1 GLU A 11 -3.149 3.133 -8.415 1.00 0.00 O ATOM 140 OE2 GLU A 11 -1.418 2.593 -9.659 1.00 0.00 O ATOM 0 H GLU A 11 -1.502 1.997 -4.691 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.464 4.695 -5.047 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.180 3.989 -7.372 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.488 2.785 -6.287 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.627 1.318 -7.614 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.007 1.745 -6.622 1.00 0.00 H new ATOM 147 N VAL A 12 -3.566 4.093 -5.441 1.00 0.00 N ATOM 148 CA VAL A 12 -4.875 4.641 -5.782 1.00 0.00 C ATOM 149 C VAL A 12 -5.636 5.039 -4.504 1.00 0.00 C ATOM 150 O VAL A 12 -6.290 6.085 -4.464 1.00 0.00 O ATOM 151 CB VAL A 12 -5.691 3.636 -6.671 1.00 0.00 C ATOM 152 CG1 VAL A 12 -6.009 2.320 -5.948 1.00 0.00 C ATOM 153 CG2 VAL A 12 -6.966 4.276 -7.217 1.00 0.00 C ATOM 0 H VAL A 12 -3.605 3.270 -4.839 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.735 5.544 -6.376 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.045 3.387 -7.512 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.574 1.667 -6.613 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.079 1.829 -5.661 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.600 2.528 -5.056 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.505 3.551 -7.827 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.598 4.593 -6.387 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.706 5.142 -7.826 1.00 0.00 H new ATOM 163 N TYR A 13 -5.535 4.188 -3.475 1.00 0.00 N ATOM 164 CA TYR A 13 -6.188 4.425 -2.199 1.00 0.00 C ATOM 165 C TYR A 13 -5.208 4.248 -1.029 1.00 0.00 C ATOM 166 O TYR A 13 -4.233 3.503 -1.148 1.00 0.00 O ATOM 167 CB TYR A 13 -7.360 3.463 -2.029 1.00 0.00 C ATOM 168 CG TYR A 13 -8.655 3.938 -2.651 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.906 3.769 -4.008 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.631 4.549 -1.875 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.092 4.197 -4.572 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.820 4.978 -2.432 1.00 0.00 C ATOM 173 CZ TYR A 13 -11.045 4.801 -3.781 1.00 0.00 C ATOM 174 OH TYR A 13 -12.228 5.228 -4.339 1.00 0.00 O ATOM 0 H TYR A 13 -4.998 3.321 -3.512 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.549 5.453 -2.193 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.092 2.502 -2.468 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.523 3.293 -0.965 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.162 3.295 -4.631 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.458 4.691 -0.819 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.272 4.059 -5.628 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.570 5.450 -1.814 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.790 5.631 -3.645 1.00 0.00 H new ATOM 184 N PRO A 14 -5.461 4.934 0.124 1.00 0.00 N ATOM 185 CA PRO A 14 -4.606 4.837 1.328 1.00 0.00 C ATOM 186 C PRO A 14 -4.733 3.471 2.028 1.00 0.00 C ATOM 187 O PRO A 14 -5.404 2.575 1.511 1.00 0.00 O ATOM 188 CB PRO A 14 -5.149 5.965 2.226 1.00 0.00 C ATOM 189 CG PRO A 14 -6.564 6.162 1.800 1.00 0.00 C ATOM 190 CD PRO A 14 -6.592 5.869 0.329 1.00 0.00 C ATOM 0 HA PRO A 14 -3.546 4.930 1.094 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.090 5.692 3.279 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.570 6.880 2.101 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.233 5.495 2.344 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.895 7.181 2.002 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.539 5.420 0.030 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.470 6.778 -0.261 1.00 0.00 H new ATOM 198 N CYS A 15 -4.085 3.319 3.196 1.00 0.00 N ATOM 199 CA CYS A 15 -4.152 2.066 3.958 1.00 0.00 C ATOM 200 C CYS A 15 -5.464 1.991 4.757 1.00 0.00 C ATOM 201 O CYS A 15 -6.241 2.953 4.765 1.00 0.00 O ATOM 202 CB CYS A 15 -2.936 1.929 4.878 1.00 0.00 C ATOM 203 SG CYS A 15 -1.324 2.086 4.033 1.00 0.00 S ATOM 0 H CYS A 15 -3.513 4.045 3.628 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.137 1.232 3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.999 2.688 5.657 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.979 0.959 5.374 1.00 0.00 H new ATOM 208 N CYS A 16 -5.705 0.856 5.427 1.00 0.00 N ATOM 209 CA CYS A 16 -6.944 0.662 6.183 1.00 0.00 C ATOM 210 C CYS A 16 -6.705 0.533 7.692 1.00 0.00 C ATOM 211 O CYS A 16 -7.299 1.276 8.478 1.00 0.00 O ATOM 212 CB CYS A 16 -7.681 -0.570 5.652 1.00 0.00 C ATOM 213 SG CYS A 16 -7.989 -0.537 3.855 1.00 0.00 S ATOM 0 H CYS A 16 -5.062 0.065 5.460 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.557 1.552 6.041 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.100 -1.460 5.894 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.635 -0.661 6.172 1.00 0.00 H new ATOM 218 N ASP A 17 -5.838 -0.411 8.088 1.00 0.00 N ATOM 219 CA ASP A 17 -5.538 -0.654 9.510 1.00 0.00 C ATOM 220 C ASP A 17 -4.413 0.255 10.035 1.00 0.00 C ATOM 221 O ASP A 17 -3.889 0.036 11.135 1.00 0.00 O ATOM 222 CB ASP A 17 -5.167 -2.130 9.715 1.00 0.00 C ATOM 223 CG ASP A 17 -6.356 -3.060 9.557 1.00 0.00 C ATOM 224 OD1 ASP A 17 -7.039 -3.327 10.567 1.00 0.00 O ATOM 225 OD2 ASP A 17 -6.604 -3.519 8.423 1.00 0.00 O ATOM 0 H ASP A 17 -5.332 -1.019 7.445 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.435 -0.414 10.082 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.395 -2.409 8.998 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.740 -2.258 10.710 1.00 0.00 H new ATOM 230 N GLY A 18 -4.065 1.288 9.254 1.00 0.00 N ATOM 231 CA GLY A 18 -3.006 2.213 9.642 1.00 0.00 C ATOM 232 C GLY A 18 -1.634 1.747 9.181 1.00 0.00 C ATOM 233 O GLY A 18 -0.636 1.943 9.880 1.00 0.00 O ATOM 0 H GLY A 18 -4.502 1.498 8.357 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.214 3.197 9.221 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.004 2.325 10.726 1.00 0.00 H new ATOM 237 N LEU A 19 -1.604 1.125 7.996 1.00 0.00 N ATOM 238 CA LEU A 19 -0.373 0.597 7.397 1.00 0.00 C ATOM 239 C LEU A 19 0.447 1.704 6.726 1.00 0.00 C ATOM 240 O LEU A 19 -0.044 2.819 6.521 1.00 0.00 O ATOM 241 CB LEU A 19 -0.730 -0.490 6.371 1.00 0.00 C ATOM 242 CG LEU A 19 -1.624 -1.629 6.890 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.614 -2.073 5.822 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.782 -2.811 7.344 1.00 0.00 C ATOM 0 H LEU A 19 -2.435 0.974 7.424 1.00 0.00 H new ATOM 0 HA LEU A 19 0.238 0.170 8.192 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.230 -0.016 5.526 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.195 -0.923 5.991 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.184 -1.250 7.745 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.234 -2.879 6.214 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.247 -1.232 5.541 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.070 -2.427 4.946 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.435 -3.605 7.707 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.193 -3.181 6.505 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.114 -2.495 8.146 1.00 0.00 H new ATOM 256 N ILE A 20 1.698 1.376 6.398 1.00 0.00 N ATOM 257 CA ILE A 20 2.614 2.314 5.748 1.00 0.00 C ATOM 258 C ILE A 20 2.839 1.908 4.290 1.00 0.00 C ATOM 259 O ILE A 20 2.891 0.721 3.967 1.00 0.00 O ATOM 260 CB ILE A 20 3.986 2.383 6.493 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.791 2.863 7.941 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.978 3.300 5.764 1.00 0.00 C ATOM 263 CD1 ILE A 20 4.637 2.115 8.954 1.00 0.00 C ATOM 0 H ILE A 20 2.103 0.457 6.575 1.00 0.00 H new ATOM 0 HA ILE A 20 2.156 3.303 5.785 1.00 0.00 H new ATOM 0 HB ILE A 20 4.403 1.376 6.505 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.029 3.925 7.997 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.740 2.757 8.210 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.921 3.324 6.311 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.152 2.921 4.757 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.567 4.308 5.706 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.444 2.510 9.951 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.383 1.055 8.928 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.692 2.242 8.711 1.00 0.00 H new ATOM 275 N CYS A 21 2.980 2.917 3.424 1.00 0.00 N ATOM 276 CA CYS A 21 3.228 2.700 1.999 1.00 0.00 C ATOM 277 C CYS A 21 4.714 2.447 1.756 1.00 0.00 C ATOM 278 O CYS A 21 5.538 3.370 1.802 1.00 0.00 O ATOM 279 CB CYS A 21 2.754 3.912 1.195 1.00 0.00 C ATOM 280 SG CYS A 21 0.955 3.967 0.919 1.00 0.00 S ATOM 0 H CYS A 21 2.926 3.900 3.691 1.00 0.00 H new ATOM 0 HA CYS A 21 2.669 1.823 1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.059 4.820 1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.259 3.913 0.229 1.00 0.00 H new ATOM 285 N TYR A 22 5.046 1.175 1.522 1.00 0.00 N ATOM 286 CA TYR A 22 6.421 0.757 1.279 1.00 0.00 C ATOM 287 C TYR A 22 6.837 1.012 -0.171 1.00 0.00 C ATOM 288 O TYR A 22 6.040 0.799 -1.082 1.00 0.00 O ATOM 289 CB TYR A 22 6.585 -0.723 1.608 1.00 0.00 C ATOM 290 CG TYR A 22 6.793 -0.994 3.079 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.071 -0.998 3.622 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.718 -1.242 3.923 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.274 -1.243 4.966 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.913 -1.487 5.269 1.00 0.00 C ATOM 295 CZ TYR A 22 7.192 -1.487 5.785 1.00 0.00 C ATOM 296 OH TYR A 22 7.390 -1.729 7.125 1.00 0.00 O ATOM 0 H TYR A 22 4.370 0.412 1.497 1.00 0.00 H new ATOM 0 HA TYR A 22 7.067 1.349 1.927 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.701 -1.263 1.269 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.434 -1.119 1.050 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.920 -0.806 2.983 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.715 -1.243 3.522 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.274 -1.243 5.373 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.068 -1.678 5.914 1.00 0.00 H new ATOM 0 HH TYR A 22 6.538 -1.643 7.602 1.00 0.00 H new ATOM 306 N PRO A 23 8.101 1.474 -0.404 1.00 0.00 N ATOM 307 CA PRO A 23 8.619 1.751 -1.759 1.00 0.00 C ATOM 308 C PRO A 23 8.847 0.460 -2.566 1.00 0.00 C ATOM 309 O PRO A 23 9.980 0.108 -2.924 1.00 0.00 O ATOM 310 CB PRO A 23 9.939 2.494 -1.484 1.00 0.00 C ATOM 311 CG PRO A 23 10.374 2.038 -0.131 1.00 0.00 C ATOM 312 CD PRO A 23 9.111 1.766 0.641 1.00 0.00 C ATOM 0 HA PRO A 23 7.923 2.329 -2.367 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.689 2.256 -2.239 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.794 3.574 -1.507 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.989 1.141 -0.201 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.977 2.800 0.363 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.234 0.924 1.322 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.821 2.625 1.246 1.00 0.00 H new ATOM 320 N THR A 24 7.741 -0.234 -2.842 1.00 0.00 N ATOM 321 CA THR A 24 7.767 -1.498 -3.577 1.00 0.00 C ATOM 322 C THR A 24 7.510 -1.271 -5.063 1.00 0.00 C ATOM 323 O THR A 24 6.845 -0.302 -5.442 1.00 0.00 O ATOM 324 CB THR A 24 6.722 -2.497 -3.018 1.00 0.00 C ATOM 325 OG1 THR A 24 5.393 -2.019 -3.260 1.00 0.00 O ATOM 326 CG2 THR A 24 6.908 -2.707 -1.520 1.00 0.00 C ATOM 0 H THR A 24 6.806 0.064 -2.563 1.00 0.00 H new ATOM 0 HA THR A 24 8.762 -1.924 -3.448 1.00 0.00 H new ATOM 0 HB THR A 24 6.870 -3.447 -3.531 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.178 -2.117 -4.211 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.161 -3.412 -1.156 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.905 -3.104 -1.329 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.791 -1.755 -1.002 1.00 0.00 H new ATOM 334 N PHE A 25 8.039 -2.170 -5.894 1.00 0.00 N ATOM 335 CA PHE A 25 7.873 -2.066 -7.336 1.00 0.00 C ATOM 336 C PHE A 25 6.906 -3.126 -7.869 1.00 0.00 C ATOM 337 O PHE A 25 6.883 -4.252 -7.365 1.00 0.00 O ATOM 338 CB PHE A 25 9.224 -2.176 -8.042 1.00 0.00 C ATOM 339 CG PHE A 25 9.805 -0.849 -8.453 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.416 -0.019 -7.522 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.737 -0.431 -9.772 1.00 0.00 C ATOM 342 CE1 PHE A 25 10.948 1.200 -7.902 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.266 0.785 -10.158 1.00 0.00 C ATOM 344 CZ PHE A 25 10.872 1.601 -9.222 1.00 0.00 C ATOM 0 H PHE A 25 8.585 -2.976 -5.589 1.00 0.00 H new ATOM 0 HA PHE A 25 7.444 -1.087 -7.548 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.928 -2.682 -7.381 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.111 -2.802 -8.927 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.476 -0.329 -6.489 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.264 -1.064 -10.508 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.421 1.836 -7.169 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.206 1.098 -11.190 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.286 2.552 -9.522 1.00 0.00 H new ATOM 354 N PRO A 26 6.087 -2.776 -8.906 1.00 0.00 N ATOM 355 CA PRO A 26 6.080 -1.439 -9.541 1.00 0.00 C ATOM 356 C PRO A 26 5.366 -0.373 -8.699 1.00 0.00 C ATOM 357 O PRO A 26 5.783 0.789 -8.687 1.00 0.00 O ATOM 358 CB PRO A 26 5.327 -1.656 -10.861 1.00 0.00 C ATOM 359 CG PRO A 26 5.026 -3.120 -10.946 1.00 0.00 C ATOM 360 CD PRO A 26 5.105 -3.662 -9.546 1.00 0.00 C ATOM 0 HA PRO A 26 7.096 -1.065 -9.667 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.408 -1.070 -10.884 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.932 -1.335 -11.709 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.036 -3.287 -11.370 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.740 -3.624 -11.597 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.139 -3.624 -9.043 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.431 -4.702 -9.533 1.00 0.00 H new ATOM 368 N GLU A 27 4.295 -0.778 -8.004 1.00 0.00 N ATOM 369 CA GLU A 27 3.526 0.139 -7.159 1.00 0.00 C ATOM 370 C GLU A 27 3.705 -0.197 -5.665 1.00 0.00 C ATOM 371 O GLU A 27 3.830 -1.373 -5.319 1.00 0.00 O ATOM 372 CB GLU A 27 2.028 0.144 -7.547 1.00 0.00 C ATOM 373 CG GLU A 27 1.349 -1.229 -7.588 1.00 0.00 C ATOM 374 CD GLU A 27 1.557 -1.957 -8.902 1.00 0.00 C ATOM 375 OE1 GLU A 27 1.056 -1.471 -9.939 1.00 0.00 O ATOM 376 OE2 GLU A 27 2.212 -3.019 -8.894 1.00 0.00 O ATOM 0 H GLU A 27 3.943 -1.735 -8.012 1.00 0.00 H new ATOM 0 HA GLU A 27 3.916 1.143 -7.328 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.490 0.774 -6.839 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.927 0.609 -8.528 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.735 -1.843 -6.774 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.280 -1.104 -7.414 1.00 0.00 H new ATOM 383 N PRO A 28 3.713 0.831 -4.753 1.00 0.00 N ATOM 384 CA PRO A 28 3.883 0.616 -3.295 1.00 0.00 C ATOM 385 C PRO A 28 2.747 -0.195 -2.661 1.00 0.00 C ATOM 386 O PRO A 28 1.635 -0.239 -3.195 1.00 0.00 O ATOM 387 CB PRO A 28 3.909 2.038 -2.715 1.00 0.00 C ATOM 388 CG PRO A 28 3.261 2.900 -3.741 1.00 0.00 C ATOM 389 CD PRO A 28 3.580 2.276 -5.070 1.00 0.00 C ATOM 0 HA PRO A 28 4.782 0.035 -3.090 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.372 2.085 -1.768 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.931 2.363 -2.519 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.184 2.951 -3.583 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.640 3.921 -3.688 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.789 2.456 -5.798 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.500 2.680 -5.493 1.00 0.00 H new ATOM 397 N ILE A 29 3.048 -0.824 -1.521 1.00 0.00 N ATOM 398 CA ILE A 29 2.071 -1.643 -0.794 1.00 0.00 C ATOM 399 C ILE A 29 1.911 -1.116 0.636 1.00 0.00 C ATOM 400 O ILE A 29 2.828 -0.500 1.186 1.00 0.00 O ATOM 401 CB ILE A 29 2.489 -3.156 -0.762 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.017 -3.651 -2.139 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.339 -4.053 -0.279 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.070 -3.470 -3.327 1.00 0.00 C ATOM 0 H ILE A 29 3.966 -0.782 -1.079 1.00 0.00 H new ATOM 0 HA ILE A 29 1.119 -1.572 -1.321 1.00 0.00 H new ATOM 0 HB ILE A 29 3.307 -3.231 -0.046 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.947 -3.127 -2.359 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.261 -4.710 -2.053 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.667 -5.092 -0.271 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.045 -3.757 0.728 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.488 -3.947 -0.951 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.544 -3.850 -4.232 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.147 -4.019 -3.143 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.844 -2.411 -3.454 1.00 0.00 H new ATOM 416 N CYS A 30 0.737 -1.371 1.222 1.00 0.00 N ATOM 417 CA CYS A 30 0.428 -0.940 2.583 1.00 0.00 C ATOM 418 C CYS A 30 0.839 -2.011 3.602 1.00 0.00 C ATOM 419 O CYS A 30 0.347 -3.144 3.559 1.00 0.00 O ATOM 420 CB CYS A 30 -1.070 -0.644 2.704 1.00 0.00 C ATOM 421 SG CYS A 30 -1.548 1.066 2.286 1.00 0.00 S ATOM 0 H CYS A 30 -0.021 -1.880 0.766 1.00 0.00 H new ATOM 0 HA CYS A 30 0.993 -0.033 2.797 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.615 -1.328 2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.387 -0.855 3.725 1.00 0.00 H new ATOM 426 N GLY A 31 1.752 -1.638 4.510 1.00 0.00 N ATOM 427 CA GLY A 31 2.230 -2.563 5.530 1.00 0.00 C ATOM 428 C GLY A 31 2.755 -1.860 6.768 1.00 0.00 C ATOM 429 O GLY A 31 3.360 -0.790 6.670 1.00 0.00 O ATOM 0 H GLY A 31 2.168 -0.708 4.554 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.418 -3.232 5.815 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.021 -3.183 5.108 1.00 0.00 H new ATOM 433 N VAL A 32 2.521 -2.475 7.937 1.00 0.00 N ATOM 434 CA VAL A 32 2.976 -1.923 9.223 1.00 0.00 C ATOM 435 C VAL A 32 4.373 -2.442 9.586 1.00 0.00 C ATOM 436 O VAL A 32 5.320 -1.626 9.592 1.00 0.00 O ATOM 437 CB VAL A 32 1.990 -2.224 10.399 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.853 -1.212 10.429 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.420 -3.643 10.333 1.00 0.00 C ATOM 440 OXT VAL A 32 4.509 -3.657 9.849 1.00 0.00 O ATOM 0 H VAL A 32 2.017 -3.358 8.019 1.00 0.00 H new ATOM 0 HA VAL A 32 3.010 -0.842 9.086 1.00 0.00 H new ATOM 0 HB VAL A 32 2.570 -2.141 11.318 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.182 -1.444 11.256 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.261 -0.210 10.563 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.301 -1.257 9.490 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.742 -3.802 11.171 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.877 -3.774 9.397 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.235 -4.365 10.384 1.00 0.00 H new