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 169:sc= 0.185 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 162:sc= 0.0263 USER MOD Single : A 24 THR OG1 : rot 72:sc= -2.94! USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 3 -10.439 1.136 0.509 1.00 0.00 N ATOM 40 CA CYS A 3 -9.070 1.411 0.952 1.00 0.00 C ATOM 41 C CYS A 3 -8.162 0.196 0.746 1.00 0.00 C ATOM 42 O CYS A 3 -8.636 -0.942 0.670 1.00 0.00 O ATOM 43 CB CYS A 3 -9.057 1.840 2.428 1.00 0.00 C ATOM 44 SG CYS A 3 -9.600 0.550 3.604 1.00 0.00 S ATOM 0 HA CYS A 3 -8.683 2.228 0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.047 2.151 2.693 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.700 2.712 2.544 1.00 0.00 H new ATOM 49 N ALA A 4 -6.855 0.462 0.660 1.00 0.00 N ATOM 50 CA ALA A 4 -5.843 -0.576 0.466 1.00 0.00 C ATOM 51 C ALA A 4 -5.416 -1.180 1.808 1.00 0.00 C ATOM 52 O ALA A 4 -4.861 -0.487 2.664 1.00 0.00 O ATOM 53 CB ALA A 4 -4.651 0.015 -0.277 1.00 0.00 C ATOM 0 H ALA A 4 -6.471 1.405 0.723 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.266 -1.383 -0.132 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.895 -0.756 -0.423 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.977 0.392 -1.246 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.227 0.832 0.306 1.00 0.00 H new ATOM 59 N GLU A 5 -5.690 -2.478 1.977 1.00 0.00 N ATOM 60 CA GLU A 5 -5.359 -3.195 3.216 1.00 0.00 C ATOM 61 C GLU A 5 -3.926 -3.771 3.162 1.00 0.00 C ATOM 62 O GLU A 5 -3.073 -3.243 2.444 1.00 0.00 O ATOM 63 CB GLU A 5 -6.424 -4.287 3.495 1.00 0.00 C ATOM 64 CG GLU A 5 -6.494 -5.413 2.463 1.00 0.00 C ATOM 65 CD GLU A 5 -7.638 -6.373 2.725 1.00 0.00 C ATOM 66 OE1 GLU A 5 -8.746 -6.133 2.200 1.00 0.00 O ATOM 67 OE2 GLU A 5 -7.426 -7.366 3.452 1.00 0.00 O ATOM 0 H GLU A 5 -6.142 -3.057 1.269 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.377 -2.492 4.049 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.223 -4.725 4.473 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.402 -3.810 3.554 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.606 -4.983 1.468 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.554 -5.964 2.468 1.00 0.00 H new ATOM 74 N GLU A 6 -3.675 -4.849 3.929 1.00 0.00 N ATOM 75 CA GLU A 6 -2.354 -5.492 3.976 1.00 0.00 C ATOM 76 C GLU A 6 -2.140 -6.409 2.764 1.00 0.00 C ATOM 77 O GLU A 6 -2.739 -7.487 2.665 1.00 0.00 O ATOM 78 CB GLU A 6 -2.157 -6.263 5.304 1.00 0.00 C ATOM 79 CG GLU A 6 -3.283 -7.231 5.674 1.00 0.00 C ATOM 80 CD GLU A 6 -3.028 -7.951 6.982 1.00 0.00 C ATOM 81 OE1 GLU A 6 -2.410 -9.036 6.954 1.00 0.00 O ATOM 82 OE2 GLU A 6 -3.446 -7.430 8.038 1.00 0.00 O ATOM 0 H GLU A 6 -4.374 -5.292 4.525 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.600 -4.706 3.933 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.224 -6.823 5.244 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.043 -5.539 6.111 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.221 -6.681 5.744 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.402 -7.965 4.877 1.00 0.00 H new ATOM 89 N GLY A 7 -1.290 -5.949 1.842 1.00 0.00 N ATOM 90 CA GLY A 7 -0.998 -6.702 0.630 1.00 0.00 C ATOM 91 C GLY A 7 -1.604 -6.067 -0.611 1.00 0.00 C ATOM 92 O GLY A 7 -1.601 -6.674 -1.686 1.00 0.00 O ATOM 0 H GLY A 7 -0.795 -5.060 1.916 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.082 -6.778 0.505 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.378 -7.718 0.737 1.00 0.00 H new ATOM 96 N GLU A 8 -2.120 -4.841 -0.454 1.00 0.00 N ATOM 97 CA GLU A 8 -2.735 -4.097 -1.553 1.00 0.00 C ATOM 98 C GLU A 8 -1.881 -2.889 -1.924 1.00 0.00 C ATOM 99 O GLU A 8 -1.104 -2.393 -1.102 1.00 0.00 O ATOM 100 CB GLU A 8 -4.147 -3.627 -1.172 1.00 0.00 C ATOM 101 CG GLU A 8 -5.177 -4.741 -1.097 1.00 0.00 C ATOM 102 CD GLU A 8 -6.601 -4.220 -1.117 1.00 0.00 C ATOM 103 OE1 GLU A 8 -7.084 -3.768 -0.058 1.00 0.00 O ATOM 104 OE2 GLU A 8 -7.233 -4.262 -2.194 1.00 0.00 O ATOM 0 H GLU A 8 -2.121 -4.342 0.435 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.804 -4.766 -2.411 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.102 -3.124 -0.206 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.480 -2.888 -1.901 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.031 -5.423 -1.935 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.018 -5.318 -0.186 1.00 0.00 H new ATOM 111 N SER A 9 -2.040 -2.414 -3.165 1.00 0.00 N ATOM 112 CA SER A 9 -1.295 -1.256 -3.660 1.00 0.00 C ATOM 113 C SER A 9 -1.967 0.046 -3.226 1.00 0.00 C ATOM 114 O SER A 9 -3.183 0.200 -3.375 1.00 0.00 O ATOM 115 CB SER A 9 -1.182 -1.314 -5.185 1.00 0.00 C ATOM 116 OG SER A 9 -2.461 -1.372 -5.798 1.00 0.00 O ATOM 0 H SER A 9 -2.682 -2.818 -3.846 1.00 0.00 H new ATOM 0 HA SER A 9 -0.293 -1.282 -3.232 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.644 -0.437 -5.545 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.598 -2.188 -5.475 1.00 0.00 H new ATOM 0 HG SER A 9 -2.368 -1.233 -6.764 1.00 0.00 H new ATOM 122 N CYS A 10 -1.166 0.970 -2.692 1.00 0.00 N ATOM 123 CA CYS A 10 -1.683 2.256 -2.217 1.00 0.00 C ATOM 124 C CYS A 10 -1.394 3.377 -3.226 1.00 0.00 C ATOM 125 O CYS A 10 -1.098 4.520 -2.849 1.00 0.00 O ATOM 126 CB CYS A 10 -1.105 2.583 -0.831 1.00 0.00 C ATOM 127 SG CYS A 10 0.693 2.883 -0.803 1.00 0.00 S ATOM 0 H CYS A 10 -0.159 0.853 -2.578 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.766 2.179 -2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.612 3.465 -0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.332 1.759 -0.155 1.00 0.00 H new ATOM 132 N GLU A 11 -1.506 3.038 -4.515 1.00 0.00 N ATOM 133 CA GLU A 11 -1.271 3.993 -5.602 1.00 0.00 C ATOM 134 C GLU A 11 -2.573 4.700 -6.019 1.00 0.00 C ATOM 135 O GLU A 11 -2.542 5.677 -6.773 1.00 0.00 O ATOM 136 CB GLU A 11 -0.610 3.289 -6.808 1.00 0.00 C ATOM 137 CG GLU A 11 -1.452 2.198 -7.476 1.00 0.00 C ATOM 138 CD GLU A 11 -1.110 2.014 -8.942 1.00 0.00 C ATOM 139 OE1 GLU A 11 -0.016 1.491 -9.237 1.00 0.00 O ATOM 140 OE2 GLU A 11 -1.939 2.395 -9.797 1.00 0.00 O ATOM 0 H GLU A 11 -1.760 2.102 -4.832 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.587 4.759 -5.236 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.363 4.042 -7.556 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.330 2.847 -6.478 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.302 1.255 -6.950 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.508 2.450 -7.382 1.00 0.00 H new ATOM 147 N VAL A 12 -3.707 4.191 -5.517 1.00 0.00 N ATOM 148 CA VAL A 12 -5.023 4.752 -5.816 1.00 0.00 C ATOM 149 C VAL A 12 -5.755 5.100 -4.507 1.00 0.00 C ATOM 150 O VAL A 12 -6.432 6.130 -4.424 1.00 0.00 O ATOM 151 CB VAL A 12 -5.866 3.784 -6.722 1.00 0.00 C ATOM 152 CG1 VAL A 12 -6.148 2.435 -6.051 1.00 0.00 C ATOM 153 CG2 VAL A 12 -7.166 4.440 -7.190 1.00 0.00 C ATOM 0 H VAL A 12 -3.733 3.383 -4.896 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.890 5.672 -6.385 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.251 3.580 -7.598 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.734 1.809 -6.724 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.205 1.938 -5.822 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.706 2.597 -5.129 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.722 3.741 -7.814 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.769 4.712 -6.324 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.935 5.336 -7.766 1.00 0.00 H new ATOM 163 N TYR A 13 -5.609 4.228 -3.502 1.00 0.00 N ATOM 164 CA TYR A 13 -6.230 4.429 -2.200 1.00 0.00 C ATOM 165 C TYR A 13 -5.227 4.207 -1.057 1.00 0.00 C ATOM 166 O TYR A 13 -4.273 3.440 -1.209 1.00 0.00 O ATOM 167 CB TYR A 13 -7.432 3.496 -2.021 1.00 0.00 C ATOM 168 CG TYR A 13 -8.719 4.029 -2.617 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.999 3.885 -3.972 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.658 4.676 -1.820 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.174 4.371 -4.515 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.834 5.164 -2.356 1.00 0.00 C ATOM 173 CZ TYR A 13 -11.087 5.009 -3.703 1.00 0.00 C ATOM 174 OH TYR A 13 -12.258 5.492 -4.239 1.00 0.00 O ATOM 0 H TYR A 13 -5.060 3.371 -3.573 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.572 5.463 -2.161 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.203 2.533 -2.478 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.584 3.315 -0.957 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.286 3.385 -4.611 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.464 4.799 -0.765 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.375 4.251 -5.569 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.552 5.665 -1.723 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.792 5.913 -3.533 1.00 0.00 H new ATOM 184 N PRO A 14 -5.436 4.885 0.112 1.00 0.00 N ATOM 185 CA PRO A 14 -4.554 4.766 1.298 1.00 0.00 C ATOM 186 C PRO A 14 -4.673 3.399 1.993 1.00 0.00 C ATOM 187 O PRO A 14 -5.278 2.478 1.443 1.00 0.00 O ATOM 188 CB PRO A 14 -5.069 5.887 2.220 1.00 0.00 C ATOM 189 CG PRO A 14 -6.490 6.097 1.828 1.00 0.00 C ATOM 190 CD PRO A 14 -6.549 5.834 0.355 1.00 0.00 C ATOM 0 HA PRO A 14 -3.499 4.850 1.035 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.988 5.602 3.269 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.487 6.800 2.092 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.150 5.422 2.373 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.813 7.112 2.057 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.508 5.406 0.065 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.423 6.752 -0.219 1.00 0.00 H new ATOM 198 N CYS A 15 -4.089 3.278 3.196 1.00 0.00 N ATOM 199 CA CYS A 15 -4.151 2.036 3.969 1.00 0.00 C ATOM 200 C CYS A 15 -5.466 1.965 4.764 1.00 0.00 C ATOM 201 O CYS A 15 -6.243 2.925 4.763 1.00 0.00 O ATOM 202 CB CYS A 15 -2.938 1.914 4.894 1.00 0.00 C ATOM 203 SG CYS A 15 -1.325 2.098 4.053 1.00 0.00 S ATOM 0 H CYS A 15 -3.569 4.028 3.651 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.128 1.194 3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.015 2.670 5.675 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.968 0.942 5.387 1.00 0.00 H new ATOM 208 N CYS A 16 -5.706 0.835 5.441 1.00 0.00 N ATOM 209 CA CYS A 16 -6.945 0.645 6.197 1.00 0.00 C ATOM 210 C CYS A 16 -6.708 0.532 7.707 1.00 0.00 C ATOM 211 O CYS A 16 -7.297 1.288 8.485 1.00 0.00 O ATOM 212 CB CYS A 16 -7.680 -0.595 5.680 1.00 0.00 C ATOM 213 SG CYS A 16 -7.946 -0.601 3.875 1.00 0.00 S ATOM 0 H CYS A 16 -5.062 0.045 5.479 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.559 1.533 6.043 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.112 -1.483 5.956 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.646 -0.667 6.180 1.00 0.00 H new ATOM 218 N ASP A 17 -5.848 -0.413 8.113 1.00 0.00 N ATOM 219 CA ASP A 17 -5.548 -0.644 9.538 1.00 0.00 C ATOM 220 C ASP A 17 -4.424 0.272 10.057 1.00 0.00 C ATOM 221 O ASP A 17 -3.909 0.070 11.164 1.00 0.00 O ATOM 222 CB ASP A 17 -5.173 -2.118 9.755 1.00 0.00 C ATOM 223 CG ASP A 17 -6.359 -3.051 9.601 1.00 0.00 C ATOM 224 OD1 ASP A 17 -7.042 -3.315 10.613 1.00 0.00 O ATOM 225 OD2 ASP A 17 -6.603 -3.520 8.469 1.00 0.00 O ATOM 0 H ASP A 17 -5.346 -1.032 7.476 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.446 -0.402 10.107 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.398 -2.401 9.042 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.748 -2.238 10.752 1.00 0.00 H new ATOM 230 N GLY A 18 -4.069 1.289 9.261 1.00 0.00 N ATOM 231 CA GLY A 18 -3.010 2.219 9.641 1.00 0.00 C ATOM 232 C GLY A 18 -1.639 1.752 9.185 1.00 0.00 C ATOM 233 O GLY A 18 -0.641 1.951 9.885 1.00 0.00 O ATOM 0 H GLY A 18 -4.499 1.484 8.357 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.219 3.199 9.211 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.008 2.340 10.724 1.00 0.00 H new ATOM 237 N LEU A 19 -1.603 1.127 8.001 1.00 0.00 N ATOM 238 CA LEU A 19 -0.372 0.597 7.407 1.00 0.00 C ATOM 239 C LEU A 19 0.450 1.703 6.734 1.00 0.00 C ATOM 240 O LEU A 19 -0.033 2.824 6.547 1.00 0.00 O ATOM 241 CB LEU A 19 -0.726 -0.493 6.384 1.00 0.00 C ATOM 242 CG LEU A 19 -1.620 -1.631 6.905 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.604 -2.081 5.834 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.779 -2.809 7.371 1.00 0.00 C ATOM 0 H LEU A 19 -2.432 0.975 7.427 1.00 0.00 H new ATOM 0 HA LEU A 19 0.237 0.172 8.205 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.225 -0.022 5.537 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.200 -0.927 6.007 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.184 -1.249 7.756 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.225 -2.886 6.226 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.237 -1.242 5.546 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.055 -2.437 4.962 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.433 -3.601 7.735 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.184 -3.184 6.538 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.116 -2.488 8.174 1.00 0.00 H new ATOM 256 N ILE A 20 1.694 1.367 6.384 1.00 0.00 N ATOM 257 CA ILE A 20 2.609 2.305 5.731 1.00 0.00 C ATOM 258 C ILE A 20 2.835 1.896 4.275 1.00 0.00 C ATOM 259 O ILE A 20 2.888 0.707 3.955 1.00 0.00 O ATOM 260 CB ILE A 20 3.979 2.375 6.479 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.782 2.856 7.927 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.971 3.293 5.752 1.00 0.00 C ATOM 263 CD1 ILE A 20 4.629 2.113 8.941 1.00 0.00 C ATOM 0 H ILE A 20 2.093 0.442 6.544 1.00 0.00 H new ATOM 0 HA ILE A 20 2.151 3.294 5.762 1.00 0.00 H new ATOM 0 HB ILE A 20 4.396 1.368 6.492 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.016 3.919 7.982 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.731 2.747 8.196 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.913 3.318 6.300 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.147 2.914 4.745 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.559 4.300 5.693 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.434 2.509 9.938 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.379 1.052 8.917 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.684 2.243 8.699 1.00 0.00 H new ATOM 275 N CYS A 21 2.980 2.902 3.407 1.00 0.00 N ATOM 276 CA CYS A 21 3.233 2.682 1.985 1.00 0.00 C ATOM 277 C CYS A 21 4.720 2.426 1.748 1.00 0.00 C ATOM 278 O CYS A 21 5.543 3.351 1.788 1.00 0.00 O ATOM 279 CB CYS A 21 2.764 3.893 1.176 1.00 0.00 C ATOM 280 SG CYS A 21 0.964 3.956 0.901 1.00 0.00 S ATOM 0 H CYS A 21 2.925 3.886 3.671 1.00 0.00 H new ATOM 0 HA CYS A 21 2.674 1.805 1.657 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.073 4.802 1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.268 3.887 0.209 1.00 0.00 H new ATOM 285 N TYR A 22 5.052 1.154 1.523 1.00 0.00 N ATOM 286 CA TYR A 22 6.427 0.735 1.287 1.00 0.00 C ATOM 287 C TYR A 22 6.850 0.990 -0.161 1.00 0.00 C ATOM 288 O TYR A 22 6.053 0.779 -1.075 1.00 0.00 O ATOM 289 CB TYR A 22 6.587 -0.747 1.617 1.00 0.00 C ATOM 290 CG TYR A 22 6.786 -1.018 3.090 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.059 -1.023 3.643 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.704 -1.265 3.925 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.252 -1.268 4.988 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.887 -1.511 5.273 1.00 0.00 C ATOM 295 CZ TYR A 22 7.162 -1.510 5.799 1.00 0.00 C ATOM 296 OH TYR A 22 7.349 -1.755 7.140 1.00 0.00 O ATOM 0 H TYR A 22 4.376 0.391 1.500 1.00 0.00 H new ATOM 0 HA TYR A 22 7.071 1.326 1.938 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.704 -1.285 1.273 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.438 -1.144 1.064 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.913 -0.832 3.010 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.705 -1.265 3.515 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.249 -1.270 5.403 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.037 -1.703 5.910 1.00 0.00 H new ATOM 0 HH TYR A 22 6.503 -1.623 7.618 1.00 0.00 H new ATOM 306 N PRO A 23 8.115 1.448 -0.387 1.00 0.00 N ATOM 307 CA PRO A 23 8.640 1.724 -1.742 1.00 0.00 C ATOM 308 C PRO A 23 8.868 0.431 -2.546 1.00 0.00 C ATOM 309 O PRO A 23 10.001 0.078 -2.900 1.00 0.00 O ATOM 310 CB PRO A 23 9.960 2.462 -1.461 1.00 0.00 C ATOM 311 CG PRO A 23 10.388 2.008 -0.105 1.00 0.00 C ATOM 312 CD PRO A 23 9.122 1.735 0.662 1.00 0.00 C ATOM 0 HA PRO A 23 7.949 2.304 -2.354 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.712 2.220 -2.212 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.819 3.543 -1.487 1.00 0.00 H new ATOM 0 HG2 PRO A 23 11.005 1.112 -0.171 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.987 2.772 0.391 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.242 0.890 1.340 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.831 2.593 1.269 1.00 0.00 H new ATOM 320 N THR A 24 7.762 -0.261 -2.825 1.00 0.00 N ATOM 321 CA THR A 24 7.787 -1.525 -3.557 1.00 0.00 C ATOM 322 C THR A 24 7.540 -1.299 -5.044 1.00 0.00 C ATOM 323 O THR A 24 6.846 -0.349 -5.423 1.00 0.00 O ATOM 324 CB THR A 24 6.740 -2.525 -3.002 1.00 0.00 C ATOM 325 OG1 THR A 24 5.410 -2.046 -3.245 1.00 0.00 O ATOM 326 CG2 THR A 24 6.923 -2.738 -1.504 1.00 0.00 C ATOM 0 H THR A 24 6.827 0.039 -2.550 1.00 0.00 H new ATOM 0 HA THR A 24 8.780 -1.953 -3.422 1.00 0.00 H new ATOM 0 HB THR A 24 6.889 -3.474 -3.517 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.203 -2.126 -4.199 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.175 -3.444 -1.143 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.920 -3.136 -1.312 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.805 -1.787 -0.984 1.00 0.00 H new ATOM 334 N PHE A 25 8.109 -2.173 -5.873 1.00 0.00 N ATOM 335 CA PHE A 25 7.958 -2.063 -7.317 1.00 0.00 C ATOM 336 C PHE A 25 6.992 -3.114 -7.867 1.00 0.00 C ATOM 337 O PHE A 25 6.956 -4.243 -7.370 1.00 0.00 O ATOM 338 CB PHE A 25 9.319 -2.178 -8.007 1.00 0.00 C ATOM 339 CG PHE A 25 9.920 -0.849 -8.383 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.530 -0.045 -7.428 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.871 -0.404 -9.695 1.00 0.00 C ATOM 342 CE1 PHE A 25 11.079 1.175 -7.779 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.417 0.813 -10.049 1.00 0.00 C ATOM 344 CZ PHE A 25 11.022 1.603 -9.091 1.00 0.00 C ATOM 0 H PHE A 25 8.677 -2.963 -5.567 1.00 0.00 H new ATOM 0 HA PHE A 25 7.534 -1.081 -7.529 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.008 -2.705 -7.347 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.211 -2.785 -8.906 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.576 -0.376 -6.401 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.400 -1.017 -10.449 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.551 1.792 -7.029 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.371 1.148 -11.075 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.450 2.555 -9.368 1.00 0.00 H new ATOM 354 N PRO A 26 6.189 -2.751 -8.912 1.00 0.00 N ATOM 355 CA PRO A 26 6.200 -1.411 -9.537 1.00 0.00 C ATOM 356 C PRO A 26 5.451 -0.355 -8.716 1.00 0.00 C ATOM 357 O PRO A 26 5.813 0.826 -8.738 1.00 0.00 O ATOM 358 CB PRO A 26 5.491 -1.624 -10.883 1.00 0.00 C ATOM 359 CG PRO A 26 5.174 -3.086 -10.972 1.00 0.00 C ATOM 360 CD PRO A 26 5.207 -3.624 -9.570 1.00 0.00 C ATOM 0 HA PRO A 26 7.218 -1.032 -9.624 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.582 -1.026 -10.941 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.129 -1.315 -11.711 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.194 -3.242 -11.423 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.900 -3.601 -11.601 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.229 -3.567 -9.091 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.514 -4.670 -9.545 1.00 0.00 H new ATOM 368 N GLU A 27 4.411 -0.794 -7.998 1.00 0.00 N ATOM 369 CA GLU A 27 3.598 0.099 -7.169 1.00 0.00 C ATOM 370 C GLU A 27 3.759 -0.230 -5.672 1.00 0.00 C ATOM 371 O GLU A 27 3.887 -1.405 -5.319 1.00 0.00 O ATOM 372 CB GLU A 27 2.113 0.035 -7.591 1.00 0.00 C ATOM 373 CG GLU A 27 1.528 -1.376 -7.715 1.00 0.00 C ATOM 374 CD GLU A 27 0.287 -1.419 -8.587 1.00 0.00 C ATOM 375 OE1 GLU A 27 -0.757 -0.875 -8.167 1.00 0.00 O ATOM 376 OE2 GLU A 27 0.360 -1.997 -9.692 1.00 0.00 O ATOM 0 H GLU A 27 4.112 -1.769 -7.976 1.00 0.00 H new ATOM 0 HA GLU A 27 3.953 1.118 -7.325 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.522 0.593 -6.865 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.003 0.542 -8.550 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.283 -2.043 -8.131 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.283 -1.752 -6.722 1.00 0.00 H new ATOM 383 N PRO A 28 3.752 0.801 -4.763 1.00 0.00 N ATOM 384 CA PRO A 28 3.908 0.592 -3.302 1.00 0.00 C ATOM 385 C PRO A 28 2.763 -0.213 -2.673 1.00 0.00 C ATOM 386 O PRO A 28 1.661 -0.274 -3.225 1.00 0.00 O ATOM 387 CB PRO A 28 3.934 2.015 -2.727 1.00 0.00 C ATOM 388 CG PRO A 28 3.287 2.874 -3.758 1.00 0.00 C ATOM 389 CD PRO A 28 3.608 2.246 -5.085 1.00 0.00 C ATOM 0 HA PRO A 28 4.804 0.009 -3.087 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.396 2.065 -1.780 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.956 2.340 -2.531 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.209 2.926 -3.602 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.666 3.895 -3.708 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.814 2.417 -5.812 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.524 2.655 -5.511 1.00 0.00 H new ATOM 397 N ILE A 29 3.049 -0.824 -1.518 1.00 0.00 N ATOM 398 CA ILE A 29 2.066 -1.634 -0.793 1.00 0.00 C ATOM 399 C ILE A 29 1.906 -1.107 0.637 1.00 0.00 C ATOM 400 O ILE A 29 2.825 -0.493 1.188 1.00 0.00 O ATOM 401 CB ILE A 29 2.474 -3.150 -0.759 1.00 0.00 C ATOM 402 CG1 ILE A 29 2.984 -3.651 -2.143 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.326 -4.041 -0.260 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.020 -3.473 -3.318 1.00 0.00 C ATOM 0 H ILE A 29 3.961 -0.771 -1.063 1.00 0.00 H new ATOM 0 HA ILE A 29 1.116 -1.555 -1.322 1.00 0.00 H new ATOM 0 HB ILE A 29 3.298 -3.227 -0.049 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.911 -3.128 -2.377 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.228 -4.710 -2.056 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.650 -5.082 -0.252 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.045 -3.741 0.749 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.468 -3.934 -0.923 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.481 -3.857 -4.228 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.099 -4.021 -3.119 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.793 -2.415 -3.445 1.00 0.00 H new ATOM 416 N CYS A 30 0.729 -1.358 1.221 1.00 0.00 N ATOM 417 CA CYS A 30 0.420 -0.924 2.579 1.00 0.00 C ATOM 418 C CYS A 30 0.820 -1.997 3.601 1.00 0.00 C ATOM 419 O CYS A 30 0.312 -3.124 3.557 1.00 0.00 O ATOM 420 CB CYS A 30 -1.076 -0.616 2.696 1.00 0.00 C ATOM 421 SG CYS A 30 -1.534 1.102 2.292 1.00 0.00 S ATOM 0 H CYS A 30 -0.029 -1.865 0.765 1.00 0.00 H new ATOM 0 HA CYS A 30 0.992 -0.021 2.793 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.624 -1.289 2.036 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.399 -0.834 3.714 1.00 0.00 H new ATOM 426 N GLY A 31 1.737 -1.638 4.505 1.00 0.00 N ATOM 427 CA GLY A 31 2.203 -2.568 5.527 1.00 0.00 C ATOM 428 C GLY A 31 2.733 -1.870 6.768 1.00 0.00 C ATOM 429 O GLY A 31 3.344 -0.804 6.671 1.00 0.00 O ATOM 0 H GLY A 31 2.167 -0.714 4.546 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.383 -3.228 5.810 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.988 -3.197 5.107 1.00 0.00 H new ATOM 433 N VAL A 32 2.495 -2.487 7.935 1.00 0.00 N ATOM 434 CA VAL A 32 2.953 -1.941 9.223 1.00 0.00 C ATOM 435 C VAL A 32 4.351 -2.463 9.579 1.00 0.00 C ATOM 436 O VAL A 32 4.484 -3.678 9.842 1.00 0.00 O ATOM 437 CB VAL A 32 1.970 -2.244 10.399 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.835 -1.231 10.436 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.397 -3.661 10.331 1.00 0.00 C ATOM 440 OXT VAL A 32 5.298 -1.649 9.591 1.00 0.00 O ATOM 0 H VAL A 32 1.986 -3.368 8.014 1.00 0.00 H new ATOM 0 HA VAL A 32 2.988 -0.859 9.092 1.00 0.00 H new ATOM 0 HB VAL A 32 2.553 -2.165 11.316 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.165 -1.465 11.264 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.245 -0.230 10.572 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.281 -1.271 9.498 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.720 -3.820 11.170 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.852 -3.788 9.396 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.210 -4.385 10.378 1.00 0.00 H new