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 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -76:sc= -0.849! 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 17 SER OG : rot 170:sc= 0.673 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 -120:sc= -0.315 USER MOD Single : A 28 SER OG : rot 44:sc= 0.105 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 -2.596 6.091 1.982 1.00 0.00 N ATOM 22 CA CYS A 2 -3.987 5.797 1.645 1.00 0.00 C ATOM 23 C CYS A 2 -4.906 6.943 2.057 1.00 0.00 C ATOM 24 O CYS A 2 -5.327 7.034 3.210 1.00 0.00 O ATOM 25 CB CYS A 2 -4.439 4.498 2.319 1.00 0.00 C ATOM 26 SG CYS A 2 -3.073 3.434 2.891 1.00 0.00 S ATOM 0 HA CYS A 2 -4.050 5.677 0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.072 4.746 3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.054 3.934 1.618 1.00 0.00 H new ATOM 31 N ASP A 3 -5.209 7.816 1.102 1.00 0.00 N ATOM 32 CA ASP A 3 -6.073 8.962 1.352 1.00 0.00 C ATOM 33 C ASP A 3 -7.514 8.518 1.591 1.00 0.00 C ATOM 34 O ASP A 3 -7.894 7.401 1.240 1.00 0.00 O ATOM 35 CB ASP A 3 -6.009 9.933 0.171 1.00 0.00 C ATOM 36 CG ASP A 3 -6.929 11.125 0.345 1.00 0.00 C ATOM 37 OD1 ASP A 3 -6.739 11.885 1.318 1.00 0.00 O ATOM 38 OD2 ASP A 3 -7.840 11.299 -0.491 1.00 0.00 O ATOM 0 H ASP A 3 -4.867 7.750 0.143 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.720 9.468 2.251 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -4.984 10.284 0.050 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -6.275 9.404 -0.744 1.00 0.00 H new ATOM 43 N ALA A 4 -8.308 9.400 2.194 1.00 0.00 N ATOM 44 CA ALA A 4 -9.706 9.102 2.483 1.00 0.00 C ATOM 45 C ALA A 4 -10.464 8.726 1.214 1.00 0.00 C ATOM 46 O ALA A 4 -11.416 7.946 1.256 1.00 0.00 O ATOM 47 CB ALA A 4 -10.369 10.294 3.159 1.00 0.00 C ATOM 0 H ALA A 4 -8.005 10.327 2.492 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.736 8.248 3.159 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.412 10.059 3.370 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.852 10.517 4.092 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -10.318 11.161 2.500 1.00 0.00 H new ATOM 53 N ALA A 5 -10.034 9.284 0.086 1.00 0.00 N ATOM 54 CA ALA A 5 -10.670 9.006 -1.195 1.00 0.00 C ATOM 55 C ALA A 5 -9.868 7.982 -1.993 1.00 0.00 C ATOM 56 O ALA A 5 -9.904 7.972 -3.224 1.00 0.00 O ATOM 57 CB ALA A 5 -10.836 10.291 -1.993 1.00 0.00 C ATOM 0 H ALA A 5 -9.247 9.931 0.034 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.656 8.585 -1.001 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -11.312 10.068 -2.948 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.457 10.990 -1.432 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.858 10.737 -2.172 1.00 0.00 H new ATOM 63 N THR A 6 -9.148 7.119 -1.282 1.00 0.00 N ATOM 64 CA THR A 6 -8.339 6.087 -1.919 1.00 0.00 C ATOM 65 C THR A 6 -8.494 4.746 -1.196 1.00 0.00 C ATOM 66 O THR A 6 -9.441 4.006 -1.462 1.00 0.00 O ATOM 67 CB THR A 6 -6.850 6.497 -1.972 1.00 0.00 C ATOM 68 OG1 THR A 6 -6.709 7.723 -2.699 1.00 0.00 O ATOM 69 CG2 THR A 6 -6.006 5.416 -2.633 1.00 0.00 C ATOM 0 H THR A 6 -9.109 7.115 -0.263 1.00 0.00 H new ATOM 0 HA THR A 6 -8.698 5.973 -2.942 1.00 0.00 H new ATOM 0 HB THR A 6 -6.500 6.632 -0.949 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.764 7.979 -2.728 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.963 5.732 -2.656 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.092 4.489 -2.065 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.358 5.251 -3.651 1.00 0.00 H new ATOM 77 N ILE A 7 -7.572 4.442 -0.279 1.00 0.00 N ATOM 78 CA ILE A 7 -7.618 3.194 0.480 1.00 0.00 C ATOM 79 C ILE A 7 -7.590 1.974 -0.438 1.00 0.00 C ATOM 80 O ILE A 7 -8.571 1.673 -1.119 1.00 0.00 O ATOM 81 CB ILE A 7 -8.873 3.124 1.373 1.00 0.00 C ATOM 82 CG1 ILE A 7 -9.029 4.418 2.174 1.00 0.00 C ATOM 83 CG2 ILE A 7 -8.794 1.924 2.305 1.00 0.00 C ATOM 84 CD1 ILE A 7 -10.469 4.836 2.372 1.00 0.00 C ATOM 0 H ILE A 7 -6.784 5.046 -0.045 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.729 3.183 1.110 1.00 0.00 H new ATOM 0 HB ILE A 7 -9.749 3.006 0.735 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -8.559 4.291 3.149 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.494 5.219 1.664 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.687 1.888 2.929 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.726 1.010 1.716 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.912 2.013 2.939 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.504 5.761 2.948 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -10.938 4.995 1.401 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -11.004 4.054 2.910 1.00 0.00 H new ATOM 96 N CYS A 8 -6.461 1.270 -0.447 1.00 0.00 N ATOM 97 CA CYS A 8 -6.308 0.080 -1.276 1.00 0.00 C ATOM 98 C CYS A 8 -7.359 -0.972 -0.916 1.00 0.00 C ATOM 99 O CYS A 8 -7.425 -1.428 0.226 1.00 0.00 O ATOM 100 CB CYS A 8 -4.901 -0.501 -1.115 1.00 0.00 C ATOM 101 SG CYS A 8 -3.753 -0.041 -2.454 1.00 0.00 S ATOM 0 H CYS A 8 -5.640 1.504 0.111 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.454 0.368 -2.317 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.487 -0.166 -0.164 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.971 -1.588 -1.067 1.00 0.00 H new ATOM 106 N PRO A 9 -8.206 -1.365 -1.888 1.00 0.00 N ATOM 107 CA PRO A 9 -9.264 -2.358 -1.669 1.00 0.00 C ATOM 108 C PRO A 9 -8.715 -3.768 -1.477 1.00 0.00 C ATOM 109 O PRO A 9 -7.502 -3.977 -1.458 1.00 0.00 O ATOM 110 CB PRO A 9 -10.108 -2.293 -2.953 1.00 0.00 C ATOM 111 CG PRO A 9 -9.632 -1.084 -3.691 1.00 0.00 C ATOM 112 CD PRO A 9 -8.209 -0.871 -3.269 1.00 0.00 C ATOM 0 HA PRO A 9 -9.827 -2.141 -0.761 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.978 -3.194 -3.553 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -11.170 -2.216 -2.720 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.700 -1.233 -4.769 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.244 -0.215 -3.450 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.513 -1.425 -3.899 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.923 0.179 -3.324 1.00 0.00 H new ATOM 120 N ASP A 10 -9.623 -4.733 -1.339 1.00 0.00 N ATOM 121 CA ASP A 10 -9.247 -6.132 -1.151 1.00 0.00 C ATOM 122 C ASP A 10 -8.318 -6.298 0.048 1.00 0.00 C ATOM 123 O ASP A 10 -8.166 -5.385 0.860 1.00 0.00 O ATOM 124 CB ASP A 10 -8.573 -6.675 -2.414 1.00 0.00 C ATOM 125 CG ASP A 10 -9.197 -6.131 -3.684 1.00 0.00 C ATOM 126 OD1 ASP A 10 -10.430 -6.251 -3.839 1.00 0.00 O ATOM 127 OD2 ASP A 10 -8.451 -5.584 -4.524 1.00 0.00 O ATOM 0 H ASP A 10 -10.630 -4.569 -1.354 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.157 -6.700 -0.958 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.514 -6.419 -2.395 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.638 -7.763 -2.418 1.00 0.00 H new ATOM 132 N GLY A 11 -7.699 -7.471 0.150 1.00 0.00 N ATOM 133 CA GLY A 11 -6.790 -7.739 1.249 1.00 0.00 C ATOM 134 C GLY A 11 -5.409 -7.163 1.007 1.00 0.00 C ATOM 135 O GLY A 11 -4.400 -7.827 1.241 1.00 0.00 O ATOM 0 H GLY A 11 -7.811 -8.241 -0.510 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.200 -7.319 2.168 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.711 -8.816 1.398 1.00 0.00 H new ATOM 139 N THR A 12 -5.369 -5.922 0.533 1.00 0.00 N ATOM 140 CA THR A 12 -4.109 -5.246 0.251 1.00 0.00 C ATOM 141 C THR A 12 -3.921 -4.041 1.170 1.00 0.00 C ATOM 142 O THR A 12 -4.893 -3.486 1.683 1.00 0.00 O ATOM 143 CB THR A 12 -4.040 -4.789 -1.217 1.00 0.00 C ATOM 144 OG1 THR A 12 -4.850 -3.624 -1.408 1.00 0.00 O ATOM 145 CG2 THR A 12 -4.508 -5.895 -2.152 1.00 0.00 C ATOM 0 H THR A 12 -6.199 -5.363 0.336 1.00 0.00 H new ATOM 0 HA THR A 12 -3.308 -5.962 0.433 1.00 0.00 H new ATOM 0 HB THR A 12 -3.002 -4.552 -1.450 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.795 -3.882 -1.425 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.450 -5.548 -3.184 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.871 -6.771 -2.027 1.00 0.00 H new ATOM 0 HG23 THR A 12 -5.539 -6.160 -1.916 1.00 0.00 H new ATOM 153 N THR A 13 -2.667 -3.650 1.387 1.00 0.00 N ATOM 154 CA THR A 13 -2.361 -2.521 2.262 1.00 0.00 C ATOM 155 C THR A 13 -1.354 -1.567 1.626 1.00 0.00 C ATOM 156 O THR A 13 -0.564 -1.963 0.775 1.00 0.00 O ATOM 157 CB THR A 13 -1.811 -3.012 3.610 1.00 0.00 C ATOM 158 OG1 THR A 13 -1.859 -1.958 4.578 1.00 0.00 O ATOM 159 CG2 THR A 13 -0.381 -3.517 3.471 1.00 0.00 C ATOM 0 H THR A 13 -1.850 -4.096 0.971 1.00 0.00 H new ATOM 0 HA THR A 13 -3.294 -1.981 2.422 1.00 0.00 H new ATOM 0 HB THR A 13 -2.437 -3.840 3.944 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.508 -2.283 5.433 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.019 -3.858 4.441 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.355 -4.345 2.763 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.256 -2.710 3.109 1.00 0.00 H new ATOM 167 N CYS A 14 -1.381 -0.308 2.054 1.00 0.00 N ATOM 168 CA CYS A 14 -0.468 0.694 1.516 1.00 0.00 C ATOM 169 C CYS A 14 0.535 1.143 2.572 1.00 0.00 C ATOM 170 O CYS A 14 0.170 1.750 3.578 1.00 0.00 O ATOM 171 CB CYS A 14 -1.250 1.905 1.000 1.00 0.00 C ATOM 172 SG CYS A 14 -2.999 1.943 1.512 1.00 0.00 S ATOM 0 H CYS A 14 -2.021 0.041 2.767 1.00 0.00 H new ATOM 0 HA CYS A 14 0.078 0.239 0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.761 2.814 1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.202 1.916 -0.089 1.00 0.00 H new ATOM 177 N SER A 15 1.804 0.835 2.325 1.00 0.00 N ATOM 178 CA SER A 15 2.879 1.197 3.238 1.00 0.00 C ATOM 179 C SER A 15 4.111 1.643 2.459 1.00 0.00 C ATOM 180 O SER A 15 4.305 1.248 1.309 1.00 0.00 O ATOM 181 CB SER A 15 3.230 0.014 4.142 1.00 0.00 C ATOM 182 OG SER A 15 3.910 -0.996 3.419 1.00 0.00 O ATOM 0 H SER A 15 2.113 0.332 1.493 1.00 0.00 H new ATOM 0 HA SER A 15 2.539 2.025 3.859 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.853 0.356 4.968 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.320 -0.397 4.578 1.00 0.00 H new ATOM 0 HG SER A 15 4.125 -1.740 4.020 1.00 0.00 H new ATOM 188 N LEU A 16 4.937 2.470 3.086 1.00 0.00 N ATOM 189 CA LEU A 16 6.146 2.972 2.444 1.00 0.00 C ATOM 190 C LEU A 16 7.296 1.977 2.582 1.00 0.00 C ATOM 191 O LEU A 16 7.602 1.515 3.681 1.00 0.00 O ATOM 192 CB LEU A 16 6.543 4.322 3.050 1.00 0.00 C ATOM 193 CG LEU A 16 7.940 4.823 2.680 1.00 0.00 C ATOM 194 CD1 LEU A 16 8.040 5.074 1.183 1.00 0.00 C ATOM 195 CD2 LEU A 16 8.272 6.087 3.458 1.00 0.00 C ATOM 0 H LEU A 16 4.793 2.808 4.038 1.00 0.00 H new ATOM 0 HA LEU A 16 5.936 3.104 1.382 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.813 5.069 2.738 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.478 4.247 4.135 1.00 0.00 H new ATOM 0 HG LEU A 16 8.665 4.053 2.946 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.041 5.430 0.940 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.844 4.147 0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 16 7.307 5.826 0.890 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.269 6.432 3.184 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.543 6.862 3.222 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.242 5.875 4.527 1.00 0.00 H new ATOM 207 N SER A 17 7.931 1.658 1.458 1.00 0.00 N ATOM 208 CA SER A 17 9.051 0.725 1.445 1.00 0.00 C ATOM 209 C SER A 17 10.350 1.438 1.827 1.00 0.00 C ATOM 210 O SER A 17 10.434 2.664 1.748 1.00 0.00 O ATOM 211 CB SER A 17 9.185 0.084 0.059 1.00 0.00 C ATOM 212 OG SER A 17 10.432 0.400 -0.535 1.00 0.00 O ATOM 0 H SER A 17 7.687 2.034 0.542 1.00 0.00 H new ATOM 0 HA SER A 17 8.860 -0.057 2.179 1.00 0.00 H new ATOM 0 HB2 SER A 17 9.084 -0.998 0.145 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.375 0.429 -0.584 1.00 0.00 H new ATOM 0 HG SER A 17 10.559 -0.146 -1.339 1.00 0.00 H new ATOM 218 N PRO A 18 11.384 0.683 2.250 1.00 0.00 N ATOM 219 CA PRO A 18 12.674 1.263 2.644 1.00 0.00 C ATOM 220 C PRO A 18 13.353 2.011 1.500 1.00 0.00 C ATOM 221 O PRO A 18 14.368 2.680 1.701 1.00 0.00 O ATOM 222 CB PRO A 18 13.512 0.047 3.059 1.00 0.00 C ATOM 223 CG PRO A 18 12.844 -1.121 2.418 1.00 0.00 C ATOM 224 CD PRO A 18 11.381 -0.785 2.381 1.00 0.00 C ATOM 0 HA PRO A 18 12.555 2.002 3.436 1.00 0.00 H new ATOM 0 HB2 PRO A 18 14.544 0.145 2.721 1.00 0.00 H new ATOM 0 HB3 PRO A 18 13.540 -0.061 4.143 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.232 -1.291 1.414 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.021 -2.034 2.987 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.877 -1.265 1.542 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.869 -1.109 3.287 1.00 0.00 H new ATOM 232 N TYR A 19 12.789 1.897 0.301 1.00 0.00 N ATOM 233 CA TYR A 19 13.342 2.566 -0.872 1.00 0.00 C ATOM 234 C TYR A 19 12.608 3.875 -1.148 1.00 0.00 C ATOM 235 O TYR A 19 13.222 4.872 -1.528 1.00 0.00 O ATOM 236 CB TYR A 19 13.258 1.652 -2.096 1.00 0.00 C ATOM 237 CG TYR A 19 14.129 0.421 -1.991 1.00 0.00 C ATOM 238 CD1 TYR A 19 15.513 0.529 -1.948 1.00 0.00 C ATOM 239 CD2 TYR A 19 13.568 -0.849 -1.932 1.00 0.00 C ATOM 240 CE1 TYR A 19 16.314 -0.593 -1.851 1.00 0.00 C ATOM 241 CE2 TYR A 19 14.362 -1.975 -1.834 1.00 0.00 C ATOM 242 CZ TYR A 19 15.734 -1.842 -1.794 1.00 0.00 C ATOM 243 OH TYR A 19 16.529 -2.960 -1.696 1.00 0.00 O ATOM 0 H TYR A 19 11.950 1.348 0.116 1.00 0.00 H new ATOM 0 HA TYR A 19 14.389 2.793 -0.669 1.00 0.00 H new ATOM 0 HB2 TYR A 19 12.222 1.343 -2.239 1.00 0.00 H new ATOM 0 HB3 TYR A 19 13.547 2.217 -2.982 1.00 0.00 H new ATOM 0 HD1 TYR A 19 15.971 1.506 -1.991 1.00 0.00 H new ATOM 0 HD2 TYR A 19 12.494 -0.957 -1.963 1.00 0.00 H new ATOM 0 HE1 TYR A 19 17.389 -0.492 -1.820 1.00 0.00 H new ATOM 0 HE2 TYR A 19 13.910 -2.955 -1.789 1.00 0.00 H new ATOM 0 HH TYR A 19 15.965 -3.761 -1.665 1.00 0.00 H new ATOM 253 N GLY A 20 11.293 3.863 -0.954 1.00 0.00 N ATOM 254 CA GLY A 20 10.498 5.055 -1.186 1.00 0.00 C ATOM 255 C GLY A 20 9.371 4.821 -2.172 1.00 0.00 C ATOM 256 O GLY A 20 9.144 5.634 -3.068 1.00 0.00 O ATOM 0 H GLY A 20 10.764 3.049 -0.640 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.082 5.400 -0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.143 5.851 -1.559 1.00 0.00 H new ATOM 260 N VAL A 21 8.664 3.705 -2.010 1.00 0.00 N ATOM 261 CA VAL A 21 7.558 3.367 -2.896 1.00 0.00 C ATOM 262 C VAL A 21 6.351 2.854 -2.112 1.00 0.00 C ATOM 263 O VAL A 21 6.500 2.242 -1.054 1.00 0.00 O ATOM 264 CB VAL A 21 7.982 2.305 -3.931 1.00 0.00 C ATOM 265 CG1 VAL A 21 8.237 0.964 -3.258 1.00 0.00 C ATOM 266 CG2 VAL A 21 6.934 2.172 -5.025 1.00 0.00 C ATOM 0 H VAL A 21 8.839 3.021 -1.273 1.00 0.00 H new ATOM 0 HA VAL A 21 7.276 4.282 -3.416 1.00 0.00 H new ATOM 0 HB VAL A 21 8.914 2.633 -4.392 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.535 0.231 -4.008 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.033 1.072 -2.521 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.327 0.627 -2.762 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.253 1.418 -5.745 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.983 1.873 -4.584 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.814 3.129 -5.532 1.00 0.00 H new ATOM 276 N TRP A 22 5.158 3.106 -2.642 1.00 0.00 N ATOM 277 CA TRP A 22 3.921 2.667 -2.000 1.00 0.00 C ATOM 278 C TRP A 22 3.211 1.631 -2.868 1.00 0.00 C ATOM 279 O TRP A 22 2.991 1.858 -4.058 1.00 0.00 O ATOM 280 CB TRP A 22 2.990 3.859 -1.760 1.00 0.00 C ATOM 281 CG TRP A 22 3.639 4.997 -1.031 1.00 0.00 C ATOM 282 CD1 TRP A 22 4.435 5.968 -1.567 1.00 0.00 C ATOM 283 CD2 TRP A 22 3.540 5.286 0.369 1.00 0.00 C ATOM 284 NE1 TRP A 22 4.838 6.842 -0.586 1.00 0.00 N ATOM 285 CE2 TRP A 22 4.302 6.445 0.611 1.00 0.00 C ATOM 286 CE3 TRP A 22 2.881 4.677 1.441 1.00 0.00 C ATOM 287 CZ2 TRP A 22 4.422 7.006 1.880 1.00 0.00 C ATOM 288 CZ3 TRP A 22 3.001 5.235 2.700 1.00 0.00 C ATOM 289 CH2 TRP A 22 3.766 6.389 2.910 1.00 0.00 C ATOM 0 H TRP A 22 5.020 3.613 -3.516 1.00 0.00 H new ATOM 0 HA TRP A 22 4.176 2.216 -1.041 1.00 0.00 H new ATOM 0 HB2 TRP A 22 2.621 4.219 -2.720 1.00 0.00 H new ATOM 0 HB3 TRP A 22 2.123 3.522 -1.191 1.00 0.00 H new ATOM 0 HD1 TRP A 22 4.708 6.039 -2.609 1.00 0.00 H new ATOM 0 HE1 TRP A 22 5.439 7.654 -0.726 1.00 0.00 H new ATOM 0 HE3 TRP A 22 2.289 3.787 1.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 5.011 7.896 2.045 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 2.496 4.773 3.536 1.00 0.00 H new ATOM 0 HH2 TRP A 22 3.840 6.801 3.906 1.00 0.00 H new ATOM 300 N TYR A 23 2.858 0.494 -2.274 1.00 0.00 N ATOM 301 CA TYR A 23 2.178 -0.566 -3.014 1.00 0.00 C ATOM 302 C TYR A 23 1.350 -1.455 -2.089 1.00 0.00 C ATOM 303 O TYR A 23 1.638 -1.568 -0.897 1.00 0.00 O ATOM 304 CB TYR A 23 3.200 -1.415 -3.775 1.00 0.00 C ATOM 305 CG TYR A 23 4.292 -1.985 -2.896 1.00 0.00 C ATOM 306 CD1 TYR A 23 5.454 -1.267 -2.645 1.00 0.00 C ATOM 307 CD2 TYR A 23 4.159 -3.241 -2.319 1.00 0.00 C ATOM 308 CE1 TYR A 23 6.453 -1.785 -1.843 1.00 0.00 C ATOM 309 CE2 TYR A 23 5.154 -3.766 -1.515 1.00 0.00 C ATOM 310 CZ TYR A 23 6.299 -3.034 -1.281 1.00 0.00 C ATOM 311 OH TYR A 23 7.291 -3.553 -0.481 1.00 0.00 O ATOM 0 H TYR A 23 3.030 0.284 -1.291 1.00 0.00 H new ATOM 0 HA TYR A 23 1.498 -0.093 -3.722 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.681 -2.235 -4.272 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.655 -0.806 -4.556 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.579 -0.288 -3.084 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.264 -3.817 -2.501 1.00 0.00 H new ATOM 0 HE1 TYR A 23 7.350 -1.214 -1.657 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.035 -4.744 -1.073 1.00 0.00 H new ATOM 0 HH TYR A 23 7.024 -4.441 -0.164 1.00 0.00 H new ATOM 321 N CYS A 24 0.324 -2.090 -2.653 1.00 0.00 N ATOM 322 CA CYS A 24 -0.547 -2.977 -1.888 1.00 0.00 C ATOM 323 C CYS A 24 -0.687 -4.330 -2.581 1.00 0.00 C ATOM 324 O CYS A 24 -1.097 -4.406 -3.739 1.00 0.00 O ATOM 325 CB CYS A 24 -1.927 -2.341 -1.693 1.00 0.00 C ATOM 326 SG CYS A 24 -1.922 -0.520 -1.715 1.00 0.00 S ATOM 0 H CYS A 24 0.076 -2.006 -3.639 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.092 -3.134 -0.910 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.594 -2.700 -2.477 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.340 -2.680 -0.743 1.00 0.00 H new ATOM 331 N SER A 25 -0.339 -5.394 -1.862 1.00 0.00 N ATOM 332 CA SER A 25 -0.421 -6.747 -2.404 1.00 0.00 C ATOM 333 C SER A 25 -1.425 -7.590 -1.619 1.00 0.00 C ATOM 334 O SER A 25 -1.704 -7.308 -0.454 1.00 0.00 O ATOM 335 CB SER A 25 0.957 -7.411 -2.381 1.00 0.00 C ATOM 336 OG SER A 25 1.309 -7.898 -3.665 1.00 0.00 O ATOM 0 H SER A 25 0.003 -5.345 -0.902 1.00 0.00 H new ATOM 0 HA SER A 25 -0.765 -6.679 -3.436 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.705 -6.693 -2.043 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.957 -8.232 -1.664 1.00 0.00 H new ATOM 0 HG SER A 25 1.452 -8.866 -3.620 1.00 0.00 H new ATOM 342 N PRO A 26 -1.986 -8.641 -2.249 1.00 0.00 N ATOM 343 CA PRO A 26 -2.964 -9.518 -1.601 1.00 0.00 C ATOM 344 C PRO A 26 -2.312 -10.510 -0.644 1.00 0.00 C ATOM 345 O PRO A 26 -2.139 -11.684 -0.973 1.00 0.00 O ATOM 346 CB PRO A 26 -3.603 -10.250 -2.779 1.00 0.00 C ATOM 347 CG PRO A 26 -2.530 -10.309 -3.809 1.00 0.00 C ATOM 348 CD PRO A 26 -1.713 -9.054 -3.641 1.00 0.00 C ATOM 0 HA PRO A 26 -3.673 -8.962 -0.987 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -3.934 -11.248 -2.493 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -4.479 -9.717 -3.149 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.911 -11.196 -3.676 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.955 -10.365 -4.811 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.652 -9.243 -3.802 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.011 -8.284 -4.353 1.00 0.00 H new ATOM 356 N PHE A 27 -1.953 -10.032 0.543 1.00 0.00 N ATOM 357 CA PHE A 27 -1.321 -10.879 1.548 1.00 0.00 C ATOM 358 C PHE A 27 -2.229 -11.055 2.760 1.00 0.00 C ATOM 359 O PHE A 27 -3.323 -10.491 2.816 1.00 0.00 O ATOM 360 CB PHE A 27 0.022 -10.282 1.983 1.00 0.00 C ATOM 361 CG PHE A 27 1.038 -10.177 0.875 1.00 0.00 C ATOM 362 CD1 PHE A 27 0.966 -10.998 -0.242 1.00 0.00 C ATOM 363 CD2 PHE A 27 2.069 -9.254 0.955 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.901 -10.899 -1.254 1.00 0.00 C ATOM 365 CE2 PHE A 27 3.007 -9.152 -0.054 1.00 0.00 C ATOM 366 CZ PHE A 27 2.923 -9.975 -1.160 1.00 0.00 C ATOM 0 H PHE A 27 -2.089 -9.063 0.832 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.146 -11.858 1.102 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.152 -9.289 2.397 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.436 -10.894 2.784 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.169 -11.723 -0.321 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.140 -8.607 1.817 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.833 -11.544 -2.118 1.00 0.00 H new ATOM 0 HE2 PHE A 27 3.806 -8.429 0.022 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.655 -9.896 -1.950 1.00 0.00 H new ATOM 376 N SER A 28 -1.768 -11.840 3.729 1.00 0.00 N ATOM 377 CA SER A 28 -2.537 -12.093 4.942 1.00 0.00 C ATOM 378 C SER A 28 -1.638 -12.044 6.174 1.00 0.00 C ATOM 379 O SER A 28 -1.832 -11.138 7.012 1.00 0.00 O ATOM 380 CB SER A 28 -3.231 -13.454 4.858 1.00 0.00 C ATOM 381 OG SER A 28 -2.355 -14.442 4.343 1.00 0.00 O ATOM 382 OXT SER A 28 -0.747 -12.911 6.289 1.00 0.00 O ATOM 0 H SER A 28 -0.864 -12.312 3.697 1.00 0.00 H new ATOM 0 HA SER A 28 -3.293 -11.313 5.032 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.577 -13.751 5.848 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.113 -13.378 4.222 1.00 0.00 H new ATOM 0 HG SER A 28 -1.474 -14.349 4.762 1.00 0.00 H new