USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 144 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 5.464 3.768 -1.982 1.00 0.00 N ATOM 14 CA CYS A 2 5.321 2.847 -0.872 1.00 0.00 C ATOM 15 C CYS A 2 6.709 2.416 -0.452 1.00 0.00 C ATOM 16 O CYS A 2 7.590 2.292 -1.305 1.00 0.00 O ATOM 17 CB CYS A 2 4.483 1.642 -1.297 1.00 0.00 C ATOM 18 SG CYS A 2 2.812 2.086 -1.870 1.00 0.00 S ATOM 0 HA CYS A 2 4.811 3.325 -0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.003 1.111 -2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.399 0.953 -0.457 1.00 0.00 H new ATOM 23 N LYS A 3 6.935 2.221 0.830 1.00 0.00 N ATOM 24 CA LYS A 3 8.267 1.901 1.289 1.00 0.00 C ATOM 25 C LYS A 3 8.631 0.441 1.044 1.00 0.00 C ATOM 26 O LYS A 3 9.638 0.158 0.384 1.00 0.00 O ATOM 27 CB LYS A 3 8.465 2.315 2.765 1.00 0.00 C ATOM 28 CG LYS A 3 9.855 2.006 3.354 1.00 0.00 C ATOM 29 CD LYS A 3 11.001 2.544 2.486 1.00 0.00 C ATOM 30 CE LYS A 3 10.952 4.057 2.325 1.00 0.00 C ATOM 31 NZ LYS A 3 12.013 4.557 1.425 1.00 0.00 N ATOM 0 H LYS A 3 6.226 2.277 1.561 1.00 0.00 H new ATOM 0 HA LYS A 3 8.964 2.489 0.691 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.281 3.386 2.853 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.712 1.811 3.371 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.926 2.439 4.352 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.966 0.927 3.466 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.954 2.260 2.932 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.958 2.076 1.503 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.978 4.348 1.932 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.055 4.528 3.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.941 5.591 1.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.944 4.303 1.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.901 4.128 0.484 1.00 0.00 H new ATOM 45 N GLU A 4 7.831 -0.484 1.545 1.00 0.00 N ATOM 46 CA GLU A 4 8.119 -1.869 1.372 1.00 0.00 C ATOM 47 C GLU A 4 6.882 -2.673 1.050 1.00 0.00 C ATOM 48 O GLU A 4 5.818 -2.451 1.621 1.00 0.00 O ATOM 49 CB GLU A 4 8.852 -2.437 2.573 1.00 0.00 C ATOM 50 CG GLU A 4 10.298 -1.971 2.677 1.00 0.00 C ATOM 51 CD GLU A 4 11.060 -2.620 3.780 1.00 0.00 C ATOM 52 OE1 GLU A 4 11.613 -3.723 3.565 1.00 0.00 O ATOM 53 OE2 GLU A 4 11.170 -2.045 4.864 1.00 0.00 O ATOM 0 H GLU A 4 6.981 -0.286 2.072 1.00 0.00 H new ATOM 0 HA GLU A 4 8.782 -1.949 0.510 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.321 -2.153 3.481 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.832 -3.526 2.520 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.803 -2.171 1.732 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.312 -0.891 2.824 1.00 0.00 H new ATOM 60 N TYR A 5 7.059 -3.613 0.142 1.00 0.00 N ATOM 61 CA TYR A 5 6.010 -4.489 -0.386 1.00 0.00 C ATOM 62 C TYR A 5 5.284 -5.215 0.733 1.00 0.00 C ATOM 63 O TYR A 5 4.067 -5.134 0.857 1.00 0.00 O ATOM 64 CB TYR A 5 6.666 -5.506 -1.337 1.00 0.00 C ATOM 65 CG TYR A 5 5.722 -6.373 -2.155 1.00 0.00 C ATOM 66 CD1 TYR A 5 5.234 -7.585 -1.672 1.00 0.00 C ATOM 67 CD2 TYR A 5 5.357 -5.991 -3.429 1.00 0.00 C ATOM 68 CE1 TYR A 5 4.408 -8.378 -2.446 1.00 0.00 C ATOM 69 CE2 TYR A 5 4.532 -6.771 -4.203 1.00 0.00 C ATOM 70 CZ TYR A 5 4.061 -7.962 -3.714 1.00 0.00 C ATOM 71 OH TYR A 5 3.249 -8.744 -4.504 1.00 0.00 O ATOM 0 H TYR A 5 7.973 -3.802 -0.270 1.00 0.00 H new ATOM 0 HA TYR A 5 5.272 -3.888 -0.918 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.313 -4.962 -2.025 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.307 -6.161 -0.747 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.505 -7.910 -0.678 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.728 -5.058 -3.827 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.037 -9.316 -2.061 1.00 0.00 H new ATOM 0 HE2 TYR A 5 4.255 -6.446 -5.195 1.00 0.00 H new ATOM 0 HH TYR A 5 3.105 -8.300 -5.365 1.00 0.00 H new ATOM 81 N TRP A 6 6.058 -5.863 1.570 1.00 0.00 N ATOM 82 CA TRP A 6 5.538 -6.679 2.670 1.00 0.00 C ATOM 83 C TRP A 6 4.766 -5.855 3.698 1.00 0.00 C ATOM 84 O TRP A 6 3.902 -6.381 4.385 1.00 0.00 O ATOM 85 CB TRP A 6 6.664 -7.473 3.360 1.00 0.00 C ATOM 86 CG TRP A 6 7.745 -6.621 3.972 1.00 0.00 C ATOM 87 CD1 TRP A 6 8.881 -6.194 3.364 1.00 0.00 C ATOM 88 CD2 TRP A 6 7.789 -6.098 5.315 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.623 -5.439 4.236 1.00 0.00 N ATOM 90 CE2 TRP A 6 8.976 -5.364 5.434 1.00 0.00 C ATOM 91 CE3 TRP A 6 6.936 -6.176 6.418 1.00 0.00 C ATOM 92 CZ2 TRP A 6 9.340 -4.714 6.610 1.00 0.00 C ATOM 93 CZ3 TRP A 6 7.294 -5.532 7.585 1.00 0.00 C ATOM 94 CH2 TRP A 6 8.487 -4.809 7.672 1.00 0.00 C ATOM 0 H TRP A 6 7.076 -5.846 1.517 1.00 0.00 H new ATOM 0 HA TRP A 6 4.836 -7.382 2.222 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.226 -8.097 4.139 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.117 -8.144 2.631 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.159 -6.416 2.344 1.00 0.00 H new ATOM 0 HE1 TRP A 6 10.519 -5.002 4.022 1.00 0.00 H new ATOM 0 HE3 TRP A 6 6.011 -6.731 6.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 10.262 -4.156 6.680 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.642 -5.588 8.444 1.00 0.00 H new ATOM 0 HH2 TRP A 6 8.739 -4.315 8.599 1.00 0.00 H new ATOM 105 N GLU A 7 5.053 -4.566 3.769 1.00 0.00 N ATOM 106 CA GLU A 7 4.403 -3.680 4.730 1.00 0.00 C ATOM 107 C GLU A 7 2.953 -3.440 4.315 1.00 0.00 C ATOM 108 O GLU A 7 2.068 -3.219 5.134 1.00 0.00 O ATOM 109 CB GLU A 7 5.191 -2.364 4.854 1.00 0.00 C ATOM 110 CG GLU A 7 4.623 -1.362 5.847 1.00 0.00 C ATOM 111 CD GLU A 7 4.541 -1.898 7.257 1.00 0.00 C ATOM 112 OE1 GLU A 7 3.519 -2.498 7.620 1.00 0.00 O ATOM 113 OE2 GLU A 7 5.481 -1.695 8.040 1.00 0.00 O ATOM 0 H GLU A 7 5.737 -4.104 3.169 1.00 0.00 H new ATOM 0 HA GLU A 7 4.394 -4.149 5.714 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.215 -2.598 5.144 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.237 -1.893 3.872 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.243 -0.465 5.842 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.627 -1.063 5.521 1.00 0.00 H new ATOM 120 N CYS A 8 2.721 -3.548 3.053 1.00 0.00 N ATOM 121 CA CYS A 8 1.417 -3.391 2.503 1.00 0.00 C ATOM 122 C CYS A 8 0.831 -4.766 2.186 1.00 0.00 C ATOM 123 O CYS A 8 -0.269 -4.880 1.633 1.00 0.00 O ATOM 124 CB CYS A 8 1.524 -2.580 1.231 1.00 0.00 C ATOM 125 SG CYS A 8 2.361 -0.961 1.406 1.00 0.00 S ATOM 0 H CYS A 8 3.443 -3.751 2.362 1.00 0.00 H new ATOM 0 HA CYS A 8 0.768 -2.881 3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.060 -3.170 0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.520 -2.412 0.841 1.00 0.00 H new ATOM 130 N GLY A 9 1.567 -5.810 2.565 1.00 0.00 N ATOM 131 CA GLY A 9 1.194 -7.166 2.241 1.00 0.00 C ATOM 132 C GLY A 9 1.619 -7.486 0.834 1.00 0.00 C ATOM 133 O GLY A 9 2.670 -8.086 0.605 1.00 0.00 O ATOM 0 H GLY A 9 2.431 -5.730 3.101 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.663 -7.859 2.939 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.116 -7.291 2.343 1.00 0.00 H new ATOM 137 N ALA A 10 0.815 -7.068 -0.087 1.00 0.00 N ATOM 138 CA ALA A 10 1.083 -7.168 -1.491 1.00 0.00 C ATOM 139 C ALA A 10 1.262 -5.752 -1.984 1.00 0.00 C ATOM 140 O ALA A 10 1.123 -4.818 -1.185 1.00 0.00 O ATOM 141 CB ALA A 10 -0.079 -7.841 -2.206 1.00 0.00 C ATOM 0 H ALA A 10 -0.082 -6.630 0.122 1.00 0.00 H new ATOM 0 HA ALA A 10 1.970 -7.770 -1.686 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.140 -7.909 -3.272 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.225 -8.842 -1.801 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.986 -7.254 -2.059 1.00 0.00 H new ATOM 147 N PHE A 11 1.606 -5.561 -3.248 1.00 0.00 N ATOM 148 CA PHE A 11 1.699 -4.210 -3.769 1.00 0.00 C ATOM 149 C PHE A 11 0.326 -3.582 -3.697 1.00 0.00 C ATOM 150 O PHE A 11 -0.635 -4.078 -4.312 1.00 0.00 O ATOM 151 CB PHE A 11 2.241 -4.161 -5.201 1.00 0.00 C ATOM 152 CG PHE A 11 2.397 -2.752 -5.722 1.00 0.00 C ATOM 153 CD1 PHE A 11 3.521 -2.006 -5.406 1.00 0.00 C ATOM 154 CD2 PHE A 11 1.416 -2.170 -6.516 1.00 0.00 C ATOM 155 CE1 PHE A 11 3.664 -0.714 -5.866 1.00 0.00 C ATOM 156 CE2 PHE A 11 1.557 -0.878 -6.978 1.00 0.00 C ATOM 157 CZ PHE A 11 2.680 -0.150 -6.651 1.00 0.00 C ATOM 0 H PHE A 11 1.820 -6.303 -3.915 1.00 0.00 H new ATOM 0 HA PHE A 11 2.412 -3.653 -3.161 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.207 -4.665 -5.236 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.569 -4.714 -5.858 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.295 -2.442 -4.792 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.533 -2.736 -6.774 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.546 -0.144 -5.612 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.788 -0.438 -7.595 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.790 0.863 -7.009 1.00 0.00 H new ATOM 167 N LEU A 12 0.232 -2.539 -2.948 1.00 0.00 N ATOM 168 CA LEU A 12 -1.005 -1.900 -2.662 1.00 0.00 C ATOM 169 C LEU A 12 -0.776 -0.413 -2.775 1.00 0.00 C ATOM 170 O LEU A 12 0.366 0.025 -2.767 1.00 0.00 O ATOM 171 CB LEU A 12 -1.441 -2.324 -1.240 1.00 0.00 C ATOM 172 CG LEU A 12 -2.774 -1.810 -0.702 1.00 0.00 C ATOM 173 CD1 LEU A 12 -3.905 -2.126 -1.674 1.00 0.00 C ATOM 174 CD2 LEU A 12 -3.062 -2.464 0.642 1.00 0.00 C ATOM 0 H LEU A 12 1.036 -2.094 -2.505 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.800 -2.181 -3.353 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.471 -3.413 -1.214 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.661 -2.010 -0.547 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.710 -0.728 -0.583 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.846 -1.751 -1.271 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.705 -1.648 -2.633 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.974 -3.205 -1.813 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.013 -2.098 1.028 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.113 -3.546 0.517 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.266 -2.217 1.345 1.00 0.00 H new ATOM 186 N PHE A 13 -1.831 0.344 -2.902 1.00 0.00 N ATOM 187 CA PHE A 13 -1.716 1.770 -3.069 1.00 0.00 C ATOM 188 C PHE A 13 -1.543 2.432 -1.732 1.00 0.00 C ATOM 189 O PHE A 13 -2.218 2.077 -0.757 1.00 0.00 O ATOM 190 CB PHE A 13 -2.943 2.329 -3.776 1.00 0.00 C ATOM 191 CG PHE A 13 -3.168 1.756 -5.143 1.00 0.00 C ATOM 192 CD1 PHE A 13 -2.402 2.176 -6.214 1.00 0.00 C ATOM 193 CD2 PHE A 13 -4.154 0.811 -5.361 1.00 0.00 C ATOM 194 CE1 PHE A 13 -2.614 1.668 -7.474 1.00 0.00 C ATOM 195 CE2 PHE A 13 -4.369 0.298 -6.619 1.00 0.00 C ATOM 196 CZ PHE A 13 -3.594 0.730 -7.678 1.00 0.00 C ATOM 0 H PHE A 13 -2.789 -0.005 -2.893 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.841 1.977 -3.684 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.823 2.137 -3.162 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.842 3.411 -3.858 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.627 2.912 -6.059 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.762 0.472 -4.535 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.010 2.007 -8.302 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.141 -0.440 -6.778 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.760 0.329 -8.667 1.00 0.00 H new ATOM 206 N CYS A 14 -0.661 3.376 -1.674 1.00 0.00 N ATOM 207 CA CYS A 14 -0.360 4.036 -0.444 1.00 0.00 C ATOM 208 C CYS A 14 -0.779 5.483 -0.500 1.00 0.00 C ATOM 209 O CYS A 14 -0.698 6.125 -1.544 1.00 0.00 O ATOM 210 CB CYS A 14 1.130 3.923 -0.142 1.00 0.00 C ATOM 211 SG CYS A 14 1.752 2.216 -0.145 1.00 0.00 S ATOM 0 H CYS A 14 -0.129 3.712 -2.477 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.919 3.552 0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.685 4.503 -0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.329 4.370 0.832 1.00 0.00 H new ATOM 216 N ILE A 15 -1.274 5.966 0.600 1.00 0.00 N ATOM 217 CA ILE A 15 -1.638 7.330 0.763 1.00 0.00 C ATOM 218 C ILE A 15 -1.048 7.767 2.074 1.00 0.00 C ATOM 219 O ILE A 15 -1.425 7.252 3.131 1.00 0.00 O ATOM 220 CB ILE A 15 -3.175 7.539 0.822 1.00 0.00 C ATOM 221 CG1 ILE A 15 -3.864 6.976 -0.430 1.00 0.00 C ATOM 222 CG2 ILE A 15 -3.499 9.023 0.989 1.00 0.00 C ATOM 223 CD1 ILE A 15 -5.372 7.109 -0.419 1.00 0.00 C ATOM 0 H ILE A 15 -1.438 5.398 1.431 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.272 7.902 -0.089 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.557 6.994 1.685 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.471 7.488 -1.309 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.604 5.922 -0.532 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.580 9.157 1.029 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.053 9.391 1.913 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.095 9.581 0.144 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.781 6.688 -1.337 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.778 6.573 0.439 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.644 8.162 -0.350 1.00 0.00 H new ATOM 235 N GLU A 16 -0.058 8.619 1.986 1.00 0.00 N ATOM 236 CA GLU A 16 0.631 9.208 3.122 1.00 0.00 C ATOM 237 C GLU A 16 1.339 8.140 3.973 1.00 0.00 C ATOM 238 O GLU A 16 1.588 8.324 5.170 1.00 0.00 O ATOM 239 CB GLU A 16 -0.361 9.994 3.939 1.00 0.00 C ATOM 240 CG GLU A 16 -0.980 11.178 3.214 1.00 0.00 C ATOM 241 CD GLU A 16 0.031 12.220 2.816 1.00 0.00 C ATOM 242 OE1 GLU A 16 0.191 13.213 3.538 1.00 0.00 O ATOM 243 OE2 GLU A 16 0.672 12.076 1.753 1.00 0.00 O ATOM 0 H GLU A 16 0.309 8.938 1.089 1.00 0.00 H new ATOM 0 HA GLU A 16 1.410 9.878 2.758 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.159 9.324 4.261 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.135 10.355 4.840 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.496 10.821 2.322 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.732 11.637 3.856 1.00 0.00 H new ATOM 250 N GLY A 17 1.674 7.044 3.335 1.00 0.00 N ATOM 251 CA GLY A 17 2.358 5.960 3.994 1.00 0.00 C ATOM 252 C GLY A 17 1.428 4.817 4.320 1.00 0.00 C ATOM 253 O GLY A 17 1.869 3.711 4.615 1.00 0.00 O ATOM 0 H GLY A 17 1.480 6.880 2.347 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.165 5.600 3.356 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.817 6.326 4.912 1.00 0.00 H new ATOM 257 N ILE A 18 0.149 5.076 4.256 1.00 0.00 N ATOM 258 CA ILE A 18 -0.846 4.080 4.562 1.00 0.00 C ATOM 259 C ILE A 18 -1.194 3.314 3.306 1.00 0.00 C ATOM 260 O ILE A 18 -1.671 3.904 2.340 1.00 0.00 O ATOM 261 CB ILE A 18 -2.133 4.742 5.131 1.00 0.00 C ATOM 262 CG1 ILE A 18 -1.800 5.543 6.396 1.00 0.00 C ATOM 263 CG2 ILE A 18 -3.209 3.690 5.420 1.00 0.00 C ATOM 264 CD1 ILE A 18 -2.970 6.296 6.988 1.00 0.00 C ATOM 0 H ILE A 18 -0.234 5.983 3.990 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.439 3.403 5.313 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.530 5.426 4.381 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.405 4.861 7.149 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.007 6.254 6.162 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -4.099 4.179 5.817 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -3.463 3.167 4.498 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.832 2.975 6.151 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.644 6.834 7.878 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -3.354 7.006 6.256 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -3.757 5.592 7.257 1.00 0.00 H new ATOM 276 N CYS A 19 -0.935 2.029 3.291 1.00 0.00 N ATOM 277 CA CYS A 19 -1.319 1.231 2.154 1.00 0.00 C ATOM 278 C CYS A 19 -2.788 0.906 2.351 1.00 0.00 C ATOM 279 O CYS A 19 -3.150 0.144 3.254 1.00 0.00 O ATOM 280 CB CYS A 19 -0.503 -0.062 2.083 1.00 0.00 C ATOM 281 SG CYS A 19 1.214 0.088 2.720 1.00 0.00 S ATOM 0 H CYS A 19 -0.467 1.520 4.041 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.139 1.770 1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.021 -0.836 2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.465 -0.397 1.046 1.00 0.00 H new ATOM 286 N VAL A 20 -3.618 1.496 1.552 1.00 0.00 N ATOM 287 CA VAL A 20 -5.038 1.381 1.709 1.00 0.00 C ATOM 288 C VAL A 20 -5.616 0.364 0.719 1.00 0.00 C ATOM 289 O VAL A 20 -5.344 0.442 -0.491 1.00 0.00 O ATOM 290 CB VAL A 20 -5.732 2.783 1.575 1.00 0.00 C ATOM 291 CG1 VAL A 20 -5.436 3.449 0.237 1.00 0.00 C ATOM 292 CG2 VAL A 20 -7.232 2.690 1.812 1.00 0.00 C ATOM 0 H VAL A 20 -3.330 2.077 0.765 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.243 1.011 2.714 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.305 3.415 2.354 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.938 4.415 0.193 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.361 3.594 0.133 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.797 2.815 -0.573 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -7.678 3.679 1.711 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -7.675 2.016 1.079 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.419 2.308 2.816 1.00 0.00 H new ATOM 302 N PRO A 21 -6.356 -0.646 1.233 1.00 0.00 N ATOM 303 CA PRO A 21 -7.027 -1.662 0.413 1.00 0.00 C ATOM 304 C PRO A 21 -7.901 -1.029 -0.665 1.00 0.00 C ATOM 305 O PRO A 21 -8.626 -0.054 -0.403 1.00 0.00 O ATOM 306 CB PRO A 21 -7.906 -2.402 1.418 1.00 0.00 C ATOM 307 CG PRO A 21 -7.208 -2.244 2.713 1.00 0.00 C ATOM 308 CD PRO A 21 -6.577 -0.888 2.674 1.00 0.00 C ATOM 0 HA PRO A 21 -6.317 -2.301 -0.111 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.909 -1.978 1.454 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.014 -3.453 1.152 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.906 -2.326 3.546 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.456 -3.021 2.849 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.227 -0.131 3.112 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -5.641 -0.866 3.232 1.00 0.00 H new