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 170:sc= 0.102 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 74:sc= -2.99! USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -10.598 1.286 0.645 1.00 0.00 N ATOM 40 CA CYS A 3 -9.197 1.574 0.981 1.00 0.00 C ATOM 41 C CYS A 3 -8.316 0.345 0.732 1.00 0.00 C ATOM 42 O CYS A 3 -8.818 -0.779 0.624 1.00 0.00 O ATOM 43 CB CYS A 3 -9.061 2.023 2.449 1.00 0.00 C ATOM 44 SG CYS A 3 -9.606 0.785 3.674 1.00 0.00 S ATOM 0 HA CYS A 3 -8.863 2.386 0.336 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.018 2.273 2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.640 2.936 2.592 1.00 0.00 H new ATOM 49 N ALA A 4 -6.998 0.577 0.647 1.00 0.00 N ATOM 50 CA ALA A 4 -6.018 -0.490 0.427 1.00 0.00 C ATOM 51 C ALA A 4 -5.613 -1.134 1.756 1.00 0.00 C ATOM 52 O ALA A 4 -5.142 -0.447 2.668 1.00 0.00 O ATOM 53 CB ALA A 4 -4.801 0.068 -0.304 1.00 0.00 C ATOM 0 H ALA A 4 -6.585 1.506 0.729 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.470 -1.264 -0.193 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.076 -0.730 -0.465 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.110 0.477 -1.266 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.346 0.856 0.296 1.00 0.00 H new ATOM 59 N GLU A 5 -5.808 -2.456 1.856 1.00 0.00 N ATOM 60 CA GLU A 5 -5.490 -3.208 3.079 1.00 0.00 C ATOM 61 C GLU A 5 -4.027 -3.702 3.077 1.00 0.00 C ATOM 62 O GLU A 5 -3.175 -3.115 2.402 1.00 0.00 O ATOM 63 CB GLU A 5 -6.501 -4.368 3.270 1.00 0.00 C ATOM 64 CG GLU A 5 -6.480 -5.440 2.181 1.00 0.00 C ATOM 65 CD GLU A 5 -7.628 -6.422 2.305 1.00 0.00 C ATOM 66 OE1 GLU A 5 -8.696 -6.167 1.711 1.00 0.00 O ATOM 67 OE2 GLU A 5 -7.458 -7.448 2.997 1.00 0.00 O ATOM 0 H GLU A 5 -6.186 -3.029 1.102 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.585 -2.538 3.933 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.304 -4.845 4.230 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.505 -3.947 3.323 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.522 -4.960 1.203 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.536 -5.983 2.229 1.00 0.00 H new ATOM 74 N GLU A 6 -3.751 -4.778 3.836 1.00 0.00 N ATOM 75 CA GLU A 6 -2.398 -5.347 3.940 1.00 0.00 C ATOM 76 C GLU A 6 -2.123 -6.293 2.771 1.00 0.00 C ATOM 77 O GLU A 6 -2.789 -7.323 2.617 1.00 0.00 O ATOM 78 CB GLU A 6 -2.188 -6.101 5.274 1.00 0.00 C ATOM 79 CG GLU A 6 -3.072 -5.641 6.431 1.00 0.00 C ATOM 80 CD GLU A 6 -2.971 -6.554 7.639 1.00 0.00 C ATOM 81 OE1 GLU A 6 -3.759 -7.519 7.720 1.00 0.00 O ATOM 82 OE2 GLU A 6 -2.104 -6.301 8.502 1.00 0.00 O ATOM 0 H GLU A 6 -4.452 -5.272 4.388 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.698 -4.512 3.909 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.365 -7.163 5.104 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.145 -5.995 5.571 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.789 -4.629 6.720 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.109 -5.599 6.097 1.00 0.00 H new ATOM 89 N GLY A 7 -1.141 -5.917 1.951 1.00 0.00 N ATOM 90 CA GLY A 7 -0.773 -6.717 0.789 1.00 0.00 C ATOM 91 C GLY A 7 -1.340 -6.162 -0.510 1.00 0.00 C ATOM 92 O GLY A 7 -1.216 -6.794 -1.562 1.00 0.00 O ATOM 0 H GLY A 7 -0.590 -5.067 2.071 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.313 -6.765 0.715 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.128 -7.738 0.929 1.00 0.00 H new ATOM 96 N GLU A 8 -1.962 -4.981 -0.425 1.00 0.00 N ATOM 97 CA GLU A 8 -2.554 -4.318 -1.586 1.00 0.00 C ATOM 98 C GLU A 8 -1.796 -3.036 -1.918 1.00 0.00 C ATOM 99 O GLU A 8 -1.085 -2.490 -1.069 1.00 0.00 O ATOM 100 CB GLU A 8 -4.036 -4.005 -1.328 1.00 0.00 C ATOM 101 CG GLU A 8 -4.962 -5.210 -1.475 1.00 0.00 C ATOM 102 CD GLU A 8 -5.250 -5.569 -2.923 1.00 0.00 C ATOM 103 OE1 GLU A 8 -4.489 -6.377 -3.496 1.00 0.00 O ATOM 104 OE2 GLU A 8 -6.234 -5.041 -3.481 1.00 0.00 O ATOM 0 H GLU A 8 -2.068 -4.462 0.447 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.482 -4.994 -2.438 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.141 -3.600 -0.321 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.358 -3.226 -2.020 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.512 -6.069 -0.977 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.902 -5.002 -0.965 1.00 0.00 H new ATOM 111 N SER A 9 -1.967 -2.554 -3.155 1.00 0.00 N ATOM 112 CA SER A 9 -1.295 -1.341 -3.623 1.00 0.00 C ATOM 113 C SER A 9 -2.000 -0.079 -3.129 1.00 0.00 C ATOM 114 O SER A 9 -3.232 0.009 -3.166 1.00 0.00 O ATOM 115 CB SER A 9 -1.224 -1.341 -5.149 1.00 0.00 C ATOM 116 OG SER A 9 -2.518 -1.397 -5.729 1.00 0.00 O ATOM 0 H SER A 9 -2.570 -2.991 -3.852 1.00 0.00 H new ATOM 0 HA SER A 9 -0.285 -1.338 -3.212 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.709 -0.443 -5.491 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.635 -2.194 -5.487 1.00 0.00 H new ATOM 0 HG SER A 9 -2.451 -1.242 -6.694 1.00 0.00 H new ATOM 122 N CYS A 10 -1.203 0.888 -2.669 1.00 0.00 N ATOM 123 CA CYS A 10 -1.733 2.153 -2.158 1.00 0.00 C ATOM 124 C CYS A 10 -1.441 3.311 -3.129 1.00 0.00 C ATOM 125 O CYS A 10 -1.227 4.457 -2.710 1.00 0.00 O ATOM 126 CB CYS A 10 -1.158 2.439 -0.763 1.00 0.00 C ATOM 127 SG CYS A 10 0.644 2.716 -0.725 1.00 0.00 S ATOM 0 H CYS A 10 -0.186 0.818 -2.640 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.816 2.066 -2.074 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.656 3.318 -0.353 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.397 1.602 -0.107 1.00 0.00 H new ATOM 132 N GLU A 11 -1.462 3.002 -4.434 1.00 0.00 N ATOM 133 CA GLU A 11 -1.207 3.998 -5.484 1.00 0.00 C ATOM 134 C GLU A 11 -2.490 4.747 -5.883 1.00 0.00 C ATOM 135 O GLU A 11 -2.424 5.795 -6.533 1.00 0.00 O ATOM 136 CB GLU A 11 -0.554 3.340 -6.720 1.00 0.00 C ATOM 137 CG GLU A 11 -1.384 2.244 -7.396 1.00 0.00 C ATOM 138 CD GLU A 11 -1.078 2.108 -8.875 1.00 0.00 C ATOM 139 OE1 GLU A 11 -0.018 1.541 -9.214 1.00 0.00 O ATOM 140 OE2 GLU A 11 -1.898 2.571 -9.695 1.00 0.00 O ATOM 0 H GLU A 11 -1.654 2.065 -4.788 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.512 4.731 -5.074 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.342 4.117 -7.455 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.404 2.914 -6.421 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.194 1.292 -6.901 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.444 2.464 -7.267 1.00 0.00 H new ATOM 147 N VAL A 12 -3.644 4.196 -5.488 1.00 0.00 N ATOM 148 CA VAL A 12 -4.943 4.793 -5.793 1.00 0.00 C ATOM 149 C VAL A 12 -5.671 5.169 -4.490 1.00 0.00 C ATOM 150 O VAL A 12 -6.286 6.234 -4.398 1.00 0.00 O ATOM 151 CB VAL A 12 -5.811 3.846 -6.697 1.00 0.00 C ATOM 152 CG1 VAL A 12 -6.127 2.504 -6.024 1.00 0.00 C ATOM 153 CG2 VAL A 12 -7.096 4.532 -7.162 1.00 0.00 C ATOM 0 H VAL A 12 -3.701 3.330 -4.952 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.780 5.707 -6.364 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.201 3.628 -7.574 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.729 1.893 -6.696 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.197 1.984 -5.795 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.680 2.681 -5.102 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.670 3.846 -7.785 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.690 4.818 -6.294 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.845 5.422 -7.739 1.00 0.00 H new ATOM 163 N TYR A 13 -5.586 4.273 -3.498 1.00 0.00 N ATOM 164 CA TYR A 13 -6.215 4.481 -2.207 1.00 0.00 C ATOM 165 C TYR A 13 -5.210 4.283 -1.061 1.00 0.00 C ATOM 166 O TYR A 13 -4.233 3.544 -1.213 1.00 0.00 O ATOM 167 CB TYR A 13 -7.381 3.515 -2.039 1.00 0.00 C ATOM 168 CG TYR A 13 -8.689 4.010 -2.622 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.977 3.861 -3.975 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.640 4.621 -1.815 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.172 4.309 -4.503 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.837 5.070 -2.335 1.00 0.00 C ATOM 173 CZ TYR A 13 -11.099 4.912 -3.680 1.00 0.00 C ATOM 174 OH TYR A 13 -12.291 5.358 -4.202 1.00 0.00 O ATOM 0 H TYR A 13 -5.080 3.391 -3.577 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.580 5.507 -2.169 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.123 2.566 -2.510 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.522 3.316 -0.977 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.254 3.387 -4.623 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.439 4.747 -0.761 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.379 4.187 -5.556 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.565 5.543 -1.692 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.832 5.757 -3.489 1.00 0.00 H new ATOM 184 N PRO A 14 -5.445 4.944 0.111 1.00 0.00 N ATOM 185 CA PRO A 14 -4.566 4.832 1.299 1.00 0.00 C ATOM 186 C PRO A 14 -4.693 3.465 1.997 1.00 0.00 C ATOM 187 O PRO A 14 -5.333 2.557 1.463 1.00 0.00 O ATOM 188 CB PRO A 14 -5.080 5.963 2.206 1.00 0.00 C ATOM 189 CG PRO A 14 -6.509 6.153 1.826 1.00 0.00 C ATOM 190 CD PRO A 14 -6.580 5.864 0.357 1.00 0.00 C ATOM 0 HA PRO A 14 -3.509 4.912 1.046 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.985 5.697 3.259 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.508 6.879 2.056 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.157 5.481 2.389 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.840 7.169 2.042 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.531 5.404 0.087 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.488 6.776 -0.233 1.00 0.00 H new ATOM 198 N CYS A 15 -4.077 3.330 3.184 1.00 0.00 N ATOM 199 CA CYS A 15 -4.145 2.085 3.955 1.00 0.00 C ATOM 200 C CYS A 15 -5.457 2.022 4.758 1.00 0.00 C ATOM 201 O CYS A 15 -6.241 2.976 4.735 1.00 0.00 O ATOM 202 CB CYS A 15 -2.925 1.960 4.875 1.00 0.00 C ATOM 203 SG CYS A 15 -1.314 2.078 4.018 1.00 0.00 S ATOM 0 H CYS A 15 -3.529 4.068 3.626 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.133 1.242 3.264 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.977 2.741 5.634 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.976 1.004 5.397 1.00 0.00 H new ATOM 208 N CYS A 16 -5.692 0.906 5.464 1.00 0.00 N ATOM 209 CA CYS A 16 -6.929 0.730 6.228 1.00 0.00 C ATOM 210 C CYS A 16 -6.682 0.571 7.733 1.00 0.00 C ATOM 211 O CYS A 16 -7.240 1.326 8.534 1.00 0.00 O ATOM 212 CB CYS A 16 -7.702 -0.478 5.688 1.00 0.00 C ATOM 213 SG CYS A 16 -7.993 -0.432 3.888 1.00 0.00 S ATOM 0 H CYS A 16 -5.045 0.119 5.520 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.519 1.638 6.102 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.152 -1.387 5.933 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.663 -0.539 6.199 1.00 0.00 H new ATOM 218 N ASP A 17 -5.848 -0.410 8.109 1.00 0.00 N ATOM 219 CA ASP A 17 -5.545 -0.688 9.522 1.00 0.00 C ATOM 220 C ASP A 17 -4.397 0.186 10.061 1.00 0.00 C ATOM 221 O ASP A 17 -3.872 -0.067 11.154 1.00 0.00 O ATOM 222 CB ASP A 17 -5.205 -2.176 9.698 1.00 0.00 C ATOM 223 CG ASP A 17 -6.416 -3.074 9.532 1.00 0.00 C ATOM 224 OD1 ASP A 17 -6.682 -3.507 8.391 1.00 0.00 O ATOM 225 OD2 ASP A 17 -7.097 -3.348 10.543 1.00 0.00 O ATOM 0 H ASP A 17 -5.370 -1.026 7.452 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.434 -0.440 10.101 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.444 -2.460 8.971 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.774 -2.332 10.687 1.00 0.00 H new ATOM 230 N GLY A 18 -4.031 1.226 9.299 1.00 0.00 N ATOM 231 CA GLY A 18 -2.949 2.120 9.700 1.00 0.00 C ATOM 232 C GLY A 18 -1.594 1.647 9.204 1.00 0.00 C ATOM 233 O GLY A 18 -0.581 1.810 9.891 1.00 0.00 O ATOM 0 H GLY A 18 -4.468 1.463 8.409 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.146 3.120 9.314 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.929 2.197 10.787 1.00 0.00 H new ATOM 237 N LEU A 19 -1.590 1.060 8.000 1.00 0.00 N ATOM 238 CA LEU A 19 -0.376 0.536 7.367 1.00 0.00 C ATOM 239 C LEU A 19 0.443 1.653 6.712 1.00 0.00 C ATOM 240 O LEU A 19 -0.045 2.776 6.542 1.00 0.00 O ATOM 241 CB LEU A 19 -0.756 -0.513 6.312 1.00 0.00 C ATOM 242 CG LEU A 19 -1.674 -1.649 6.797 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.689 -2.022 5.725 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.858 -2.873 7.193 1.00 0.00 C ATOM 0 H LEU A 19 -2.432 0.936 7.437 1.00 0.00 H new ATOM 0 HA LEU A 19 0.238 0.078 8.142 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.246 -0.005 5.482 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.160 -0.954 5.919 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.212 -1.290 7.674 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.326 -2.827 6.092 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.303 -1.153 5.487 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.166 -2.353 4.828 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.528 -3.663 7.532 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.289 -3.225 6.333 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.172 -2.608 7.998 1.00 0.00 H new ATOM 256 N ILE A 20 1.685 1.326 6.356 1.00 0.00 N ATOM 257 CA ILE A 20 2.594 2.275 5.716 1.00 0.00 C ATOM 258 C ILE A 20 2.829 1.876 4.258 1.00 0.00 C ATOM 259 O ILE A 20 2.916 0.690 3.936 1.00 0.00 O ATOM 260 CB ILE A 20 3.961 2.355 6.468 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.755 2.828 7.917 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.945 3.288 5.747 1.00 0.00 C ATOM 263 CD1 ILE A 20 4.604 2.083 8.930 1.00 0.00 C ATOM 0 H ILE A 20 2.087 0.400 6.502 1.00 0.00 H new ATOM 0 HA ILE A 20 2.128 3.259 5.755 1.00 0.00 H new ATOM 0 HB ILE A 20 4.388 1.352 6.478 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.983 3.892 7.978 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.704 2.712 8.182 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.885 3.320 6.297 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.127 2.916 4.739 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.522 4.291 5.693 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.404 2.472 9.928 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.360 1.021 8.898 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.659 2.220 8.692 1.00 0.00 H new ATOM 275 N CYS A 21 2.942 2.888 3.392 1.00 0.00 N ATOM 276 CA CYS A 21 3.196 2.677 1.968 1.00 0.00 C ATOM 277 C CYS A 21 4.685 2.439 1.727 1.00 0.00 C ATOM 278 O CYS A 21 5.498 3.373 1.759 1.00 0.00 O ATOM 279 CB CYS A 21 2.709 3.885 1.169 1.00 0.00 C ATOM 280 SG CYS A 21 0.909 3.919 0.890 1.00 0.00 S ATOM 0 H CYS A 21 2.860 3.869 3.658 1.00 0.00 H new ATOM 0 HA CYS A 21 2.649 1.795 1.636 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.001 4.795 1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.215 3.896 0.204 1.00 0.00 H new ATOM 285 N TYR A 22 5.032 1.168 1.507 1.00 0.00 N ATOM 286 CA TYR A 22 6.410 0.761 1.269 1.00 0.00 C ATOM 287 C TYR A 22 6.829 1.017 -0.179 1.00 0.00 C ATOM 288 O TYR A 22 6.033 0.796 -1.092 1.00 0.00 O ATOM 289 CB TYR A 22 6.585 -0.717 1.604 1.00 0.00 C ATOM 290 CG TYR A 22 6.783 -0.982 3.077 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.054 -0.964 3.634 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.704 -1.245 3.908 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.245 -1.202 4.982 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.885 -1.486 5.258 1.00 0.00 C ATOM 295 CZ TYR A 22 7.158 -1.463 5.788 1.00 0.00 C ATOM 296 OH TYR A 22 7.345 -1.700 7.131 1.00 0.00 O ATOM 0 H TYR A 22 4.364 0.398 1.490 1.00 0.00 H new ATOM 0 HA TYR A 22 7.050 1.360 1.917 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.709 -1.266 1.259 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.442 -1.107 1.055 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.907 -0.761 3.004 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.707 -1.262 3.494 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.240 -1.184 5.401 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.035 -1.691 5.893 1.00 0.00 H new ATOM 0 HH TYR A 22 6.478 -1.866 7.558 1.00 0.00 H new ATOM 306 N PRO A 23 8.091 1.487 -0.409 1.00 0.00 N ATOM 307 CA PRO A 23 8.611 1.764 -1.764 1.00 0.00 C ATOM 308 C PRO A 23 8.851 0.472 -2.566 1.00 0.00 C ATOM 309 O PRO A 23 9.988 0.126 -2.914 1.00 0.00 O ATOM 310 CB PRO A 23 9.923 2.519 -1.489 1.00 0.00 C ATOM 311 CG PRO A 23 10.358 2.071 -0.133 1.00 0.00 C ATOM 312 CD PRO A 23 9.097 1.787 0.636 1.00 0.00 C ATOM 0 HA PRO A 23 7.912 2.334 -2.376 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.677 2.285 -2.241 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.769 3.598 -1.516 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.983 1.181 -0.199 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.951 2.841 0.361 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.227 0.945 1.316 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.799 2.643 1.241 1.00 0.00 H new ATOM 320 N THR A 24 7.749 -0.228 -2.846 1.00 0.00 N ATOM 321 CA THR A 24 7.786 -1.494 -3.574 1.00 0.00 C ATOM 322 C THR A 24 7.531 -1.273 -5.061 1.00 0.00 C ATOM 323 O THR A 24 6.841 -0.323 -5.444 1.00 0.00 O ATOM 324 CB THR A 24 6.747 -2.499 -3.014 1.00 0.00 C ATOM 325 OG1 THR A 24 5.414 -2.027 -3.251 1.00 0.00 O ATOM 326 CG2 THR A 24 6.938 -2.710 -1.516 1.00 0.00 C ATOM 0 H THR A 24 6.811 0.067 -2.575 1.00 0.00 H new ATOM 0 HA THR A 24 8.783 -1.914 -3.440 1.00 0.00 H new ATOM 0 HB THR A 24 6.899 -3.447 -3.529 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.196 -2.126 -4.201 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.195 -3.420 -1.151 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.938 -3.102 -1.328 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.818 -1.759 -0.996 1.00 0.00 H new ATOM 334 N PHE A 25 8.089 -2.156 -5.889 1.00 0.00 N ATOM 335 CA PHE A 25 7.930 -2.057 -7.332 1.00 0.00 C ATOM 336 C PHE A 25 6.964 -3.115 -7.869 1.00 0.00 C ATOM 337 O PHE A 25 6.934 -4.239 -7.359 1.00 0.00 O ATOM 338 CB PHE A 25 9.287 -2.171 -8.030 1.00 0.00 C ATOM 339 CG PHE A 25 9.878 -0.844 -8.427 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.484 -0.022 -7.486 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.823 -0.418 -9.744 1.00 0.00 C ATOM 342 CE1 PHE A 25 11.025 1.195 -7.855 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.361 0.798 -10.119 1.00 0.00 C ATOM 344 CZ PHE A 25 10.963 1.606 -9.173 1.00 0.00 C ATOM 0 H PHE A 25 8.655 -2.947 -5.581 1.00 0.00 H new ATOM 0 HA PHE A 25 7.502 -1.078 -7.549 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.984 -2.685 -7.368 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.177 -2.790 -8.920 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.533 -0.337 -6.454 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.353 -1.045 -10.488 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.496 1.824 -7.114 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.311 1.117 -11.150 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.384 2.557 -9.463 1.00 0.00 H new ATOM 354 N PRO A 26 6.154 -2.765 -8.913 1.00 0.00 N ATOM 355 CA PRO A 26 6.159 -1.430 -9.553 1.00 0.00 C ATOM 356 C PRO A 26 5.417 -0.367 -8.734 1.00 0.00 C ATOM 357 O PRO A 26 5.776 0.813 -8.774 1.00 0.00 O ATOM 358 CB PRO A 26 5.438 -1.658 -10.888 1.00 0.00 C ATOM 359 CG PRO A 26 5.118 -3.119 -10.961 1.00 0.00 C ATOM 360 CD PRO A 26 5.170 -3.647 -9.555 1.00 0.00 C ATOM 0 HA PRO A 26 7.176 -1.051 -9.655 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.529 -1.060 -10.944 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.069 -1.358 -11.725 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.132 -3.277 -11.397 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.834 -3.640 -11.596 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.197 -3.592 -9.066 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.483 -4.691 -9.526 1.00 0.00 H new ATOM 368 N GLU A 27 4.386 -0.800 -8.001 1.00 0.00 N ATOM 369 CA GLU A 27 3.581 0.101 -7.171 1.00 0.00 C ATOM 370 C GLU A 27 3.745 -0.226 -5.674 1.00 0.00 C ATOM 371 O GLU A 27 3.875 -1.400 -5.321 1.00 0.00 O ATOM 372 CB GLU A 27 2.095 0.053 -7.590 1.00 0.00 C ATOM 373 CG GLU A 27 1.495 -1.350 -7.714 1.00 0.00 C ATOM 374 CD GLU A 27 0.243 -1.378 -8.569 1.00 0.00 C ATOM 375 OE1 GLU A 27 -0.795 -0.843 -8.125 1.00 0.00 O ATOM 376 OE2 GLU A 27 0.301 -1.930 -9.688 1.00 0.00 O ATOM 0 H GLU A 27 4.088 -1.775 -7.966 1.00 0.00 H new ATOM 0 HA GLU A 27 3.944 1.117 -7.330 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.511 0.617 -6.863 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.988 0.562 -8.548 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.238 -2.022 -8.143 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.259 -1.729 -6.720 1.00 0.00 H new ATOM 383 N PRO A 28 3.734 0.807 -4.767 1.00 0.00 N ATOM 384 CA PRO A 28 3.890 0.598 -3.306 1.00 0.00 C ATOM 385 C PRO A 28 2.755 -0.223 -2.679 1.00 0.00 C ATOM 386 O PRO A 28 1.653 -0.298 -3.232 1.00 0.00 O ATOM 387 CB PRO A 28 3.896 2.021 -2.731 1.00 0.00 C ATOM 388 CG PRO A 28 3.249 2.874 -3.765 1.00 0.00 C ATOM 389 CD PRO A 28 3.585 2.248 -5.089 1.00 0.00 C ATOM 0 HA PRO A 28 4.792 0.026 -3.090 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.350 2.065 -1.789 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.913 2.357 -2.526 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.170 2.916 -3.616 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.618 3.898 -3.713 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.797 2.415 -5.823 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.503 2.662 -5.507 1.00 0.00 H new ATOM 397 N ILE A 29 3.048 -0.827 -1.523 1.00 0.00 N ATOM 398 CA ILE A 29 2.075 -1.653 -0.797 1.00 0.00 C ATOM 399 C ILE A 29 1.911 -1.132 0.634 1.00 0.00 C ATOM 400 O ILE A 29 2.834 -0.532 1.196 1.00 0.00 O ATOM 401 CB ILE A 29 2.503 -3.164 -0.767 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.011 -3.657 -2.154 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.373 -4.070 -0.258 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.036 -3.491 -3.323 1.00 0.00 C ATOM 0 H ILE A 29 3.958 -0.759 -1.066 1.00 0.00 H new ATOM 0 HA ILE A 29 1.123 -1.585 -1.324 1.00 0.00 H new ATOM 0 HB ILE A 29 3.333 -3.231 -0.064 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.930 -3.121 -2.394 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.270 -4.712 -2.070 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.711 -5.106 -0.253 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.097 -3.774 0.754 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.507 -3.974 -0.913 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.496 -3.868 -4.237 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.124 -4.051 -3.118 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.793 -2.436 -3.447 1.00 0.00 H new ATOM 416 N CYS A 30 0.727 -1.372 1.209 1.00 0.00 N ATOM 417 CA CYS A 30 0.414 -0.945 2.570 1.00 0.00 C ATOM 418 C CYS A 30 0.826 -2.019 3.586 1.00 0.00 C ATOM 419 O CYS A 30 0.325 -3.149 3.543 1.00 0.00 O ATOM 420 CB CYS A 30 -1.087 -0.655 2.689 1.00 0.00 C ATOM 421 SG CYS A 30 -1.566 1.056 2.278 1.00 0.00 S ATOM 0 H CYS A 30 -0.035 -1.865 0.744 1.00 0.00 H new ATOM 0 HA CYS A 30 0.975 -0.036 2.788 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.628 -1.337 2.033 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.406 -0.872 3.708 1.00 0.00 H new ATOM 426 N GLY A 31 1.749 -1.657 4.485 1.00 0.00 N ATOM 427 CA GLY A 31 2.228 -2.589 5.498 1.00 0.00 C ATOM 428 C GLY A 31 2.716 -1.899 6.759 1.00 0.00 C ATOM 429 O GLY A 31 3.332 -0.833 6.690 1.00 0.00 O ATOM 0 H GLY A 31 2.173 -0.730 4.527 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.425 -3.280 5.756 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.039 -3.185 5.080 1.00 0.00 H new ATOM 433 N VAL A 32 2.444 -2.525 7.913 1.00 0.00 N ATOM 434 CA VAL A 32 2.857 -1.989 9.220 1.00 0.00 C ATOM 435 C VAL A 32 4.257 -2.482 9.605 1.00 0.00 C ATOM 436 O VAL A 32 4.414 -3.698 9.852 1.00 0.00 O ATOM 437 CB VAL A 32 1.850 -2.336 10.363 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.686 -1.356 10.380 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.320 -3.768 10.256 1.00 0.00 C ATOM 440 OXT VAL A 32 5.183 -1.644 9.657 1.00 0.00 O ATOM 0 H VAL A 32 1.937 -3.408 7.968 1.00 0.00 H new ATOM 0 HA VAL A 32 2.872 -0.905 9.107 1.00 0.00 H new ATOM 0 HB VAL A 32 2.403 -2.254 11.299 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.000 -1.620 11.185 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.063 -0.346 10.541 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.160 -1.399 9.426 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.624 -3.960 11.073 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.806 -3.895 9.303 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.152 -4.469 10.316 1.00 0.00 H new