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 5.952 3.905 -1.032 1.00 0.00 N ATOM 14 CA CYS A 2 6.231 3.182 0.194 1.00 0.00 C ATOM 15 C CYS A 2 7.462 2.319 0.015 1.00 0.00 C ATOM 16 O CYS A 2 7.586 1.597 -0.975 1.00 0.00 O ATOM 17 CB CYS A 2 5.036 2.339 0.604 1.00 0.00 C ATOM 18 SG CYS A 2 3.521 3.318 0.895 1.00 0.00 S ATOM 0 HA CYS A 2 6.422 3.901 0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.838 1.600 -0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.284 1.789 1.512 1.00 0.00 H new ATOM 23 N LYS A 3 8.360 2.400 0.958 1.00 0.00 N ATOM 24 CA LYS A 3 9.629 1.700 0.883 1.00 0.00 C ATOM 25 C LYS A 3 9.403 0.237 1.167 1.00 0.00 C ATOM 26 O LYS A 3 9.741 -0.634 0.358 1.00 0.00 O ATOM 27 CB LYS A 3 10.611 2.287 1.899 1.00 0.00 C ATOM 28 CG LYS A 3 10.812 3.785 1.756 1.00 0.00 C ATOM 29 CD LYS A 3 11.731 4.326 2.831 1.00 0.00 C ATOM 30 CE LYS A 3 11.829 5.837 2.756 1.00 0.00 C ATOM 31 NZ LYS A 3 12.680 6.387 3.829 1.00 0.00 N ATOM 0 H LYS A 3 8.239 2.953 1.806 1.00 0.00 H new ATOM 0 HA LYS A 3 10.051 1.815 -0.115 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.251 2.072 2.905 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.574 1.788 1.791 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.230 4.005 0.774 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.848 4.290 1.812 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.361 4.031 3.813 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.723 3.888 2.720 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.234 6.127 1.787 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.831 6.270 2.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 12.721 7.423 3.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.280 6.132 4.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.639 5.994 3.747 1.00 0.00 H new ATOM 45 N GLU A 4 8.785 -0.034 2.289 1.00 0.00 N ATOM 46 CA GLU A 4 8.499 -1.376 2.661 1.00 0.00 C ATOM 47 C GLU A 4 7.242 -1.809 1.955 1.00 0.00 C ATOM 48 O GLU A 4 6.125 -1.524 2.385 1.00 0.00 O ATOM 49 CB GLU A 4 8.326 -1.522 4.145 1.00 0.00 C ATOM 50 CG GLU A 4 9.479 -0.990 4.980 1.00 0.00 C ATOM 51 CD GLU A 4 10.795 -1.638 4.654 1.00 0.00 C ATOM 52 OE1 GLU A 4 11.676 -0.968 4.072 1.00 0.00 O ATOM 53 OE2 GLU A 4 10.975 -2.827 4.975 1.00 0.00 O ATOM 0 H GLU A 4 8.473 0.670 2.958 1.00 0.00 H new ATOM 0 HA GLU A 4 9.341 -2.004 2.371 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.413 -1.006 4.442 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.185 -2.578 4.377 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.564 0.086 4.827 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.257 -1.145 6.036 1.00 0.00 H new ATOM 60 N TYR A 5 7.446 -2.450 0.869 1.00 0.00 N ATOM 61 CA TYR A 5 6.386 -2.901 -0.012 1.00 0.00 C ATOM 62 C TYR A 5 5.686 -4.097 0.594 1.00 0.00 C ATOM 63 O TYR A 5 4.462 -4.186 0.625 1.00 0.00 O ATOM 64 CB TYR A 5 7.003 -3.250 -1.357 1.00 0.00 C ATOM 65 CG TYR A 5 6.028 -3.699 -2.407 1.00 0.00 C ATOM 66 CD1 TYR A 5 6.069 -4.987 -2.882 1.00 0.00 C ATOM 67 CD2 TYR A 5 5.072 -2.838 -2.921 1.00 0.00 C ATOM 68 CE1 TYR A 5 5.197 -5.419 -3.840 1.00 0.00 C ATOM 69 CE2 TYR A 5 4.185 -3.265 -3.885 1.00 0.00 C ATOM 70 CZ TYR A 5 4.257 -4.562 -4.341 1.00 0.00 C ATOM 71 OH TYR A 5 3.392 -4.997 -5.308 1.00 0.00 O ATOM 0 H TYR A 5 8.379 -2.694 0.538 1.00 0.00 H new ATOM 0 HA TYR A 5 5.641 -2.117 -0.148 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.540 -2.378 -1.731 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.741 -4.038 -1.207 1.00 0.00 H new ATOM 0 HD1 TYR A 5 6.806 -5.672 -2.490 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.021 -1.821 -2.562 1.00 0.00 H new ATOM 0 HE1 TYR A 5 5.250 -6.435 -4.201 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.441 -2.589 -4.279 1.00 0.00 H new ATOM 0 HH TYR A 5 2.786 -4.268 -5.557 1.00 0.00 H new ATOM 81 N TRP A 6 6.488 -4.980 1.097 1.00 0.00 N ATOM 82 CA TRP A 6 6.054 -6.194 1.801 1.00 0.00 C ATOM 83 C TRP A 6 5.214 -5.877 3.039 1.00 0.00 C ATOM 84 O TRP A 6 4.367 -6.670 3.447 1.00 0.00 O ATOM 85 CB TRP A 6 7.276 -7.038 2.164 1.00 0.00 C ATOM 86 CG TRP A 6 8.482 -6.211 2.491 1.00 0.00 C ATOM 87 CD1 TRP A 6 8.748 -5.539 3.645 1.00 0.00 C ATOM 88 CD2 TRP A 6 9.585 -5.956 1.614 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.949 -4.882 3.531 1.00 0.00 N ATOM 90 CE2 TRP A 6 10.479 -5.126 2.299 1.00 0.00 C ATOM 91 CE3 TRP A 6 9.897 -6.356 0.309 1.00 0.00 C ATOM 92 CZ2 TRP A 6 11.662 -4.685 1.734 1.00 0.00 C ATOM 93 CZ3 TRP A 6 11.076 -5.917 -0.254 1.00 0.00 C ATOM 94 CH2 TRP A 6 11.947 -5.090 0.459 1.00 0.00 C ATOM 0 H TRP A 6 7.503 -4.894 1.039 1.00 0.00 H new ATOM 0 HA TRP A 6 5.410 -6.763 1.131 1.00 0.00 H new ATOM 0 HB2 TRP A 6 7.033 -7.670 3.018 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.512 -7.702 1.333 1.00 0.00 H new ATOM 0 HD1 TRP A 6 8.111 -5.525 4.517 1.00 0.00 H new ATOM 0 HE1 TRP A 6 10.377 -4.303 4.254 1.00 0.00 H new ATOM 0 HE3 TRP A 6 9.227 -6.996 -0.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.337 -4.043 2.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 11.330 -6.217 -1.260 1.00 0.00 H new ATOM 0 HH2 TRP A 6 12.865 -4.763 -0.006 1.00 0.00 H new ATOM 105 N GLU A 7 5.424 -4.696 3.594 1.00 0.00 N ATOM 106 CA GLU A 7 4.673 -4.214 4.758 1.00 0.00 C ATOM 107 C GLU A 7 3.214 -3.937 4.373 1.00 0.00 C ATOM 108 O GLU A 7 2.326 -3.880 5.212 1.00 0.00 O ATOM 109 CB GLU A 7 5.353 -2.954 5.333 1.00 0.00 C ATOM 110 CG GLU A 7 4.622 -2.285 6.492 1.00 0.00 C ATOM 111 CD GLU A 7 5.380 -1.111 7.068 1.00 0.00 C ATOM 112 OE1 GLU A 7 5.853 -1.204 8.214 1.00 0.00 O ATOM 113 OE2 GLU A 7 5.510 -0.072 6.387 1.00 0.00 O ATOM 0 H GLU A 7 6.122 -4.035 3.254 1.00 0.00 H new ATOM 0 HA GLU A 7 4.671 -4.983 5.531 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.356 -3.223 5.665 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.468 -2.226 4.530 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.644 -1.947 6.151 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.449 -3.020 7.278 1.00 0.00 H new ATOM 120 N CYS A 8 2.986 -3.801 3.106 1.00 0.00 N ATOM 121 CA CYS A 8 1.686 -3.536 2.590 1.00 0.00 C ATOM 122 C CYS A 8 1.028 -4.821 2.105 1.00 0.00 C ATOM 123 O CYS A 8 -0.112 -4.818 1.660 1.00 0.00 O ATOM 124 CB CYS A 8 1.820 -2.563 1.449 1.00 0.00 C ATOM 125 SG CYS A 8 2.687 -1.035 1.896 1.00 0.00 S ATOM 0 H CYS A 8 3.711 -3.872 2.392 1.00 0.00 H new ATOM 0 HA CYS A 8 1.059 -3.114 3.375 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.353 -3.047 0.630 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.826 -2.312 1.078 1.00 0.00 H new ATOM 130 N GLY A 9 1.743 -5.917 2.203 1.00 0.00 N ATOM 131 CA GLY A 9 1.225 -7.171 1.735 1.00 0.00 C ATOM 132 C GLY A 9 1.382 -7.303 0.238 1.00 0.00 C ATOM 133 O GLY A 9 2.320 -6.732 -0.347 1.00 0.00 O ATOM 0 H GLY A 9 2.681 -5.961 2.602 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.745 -7.990 2.231 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.171 -7.254 2.001 1.00 0.00 H new ATOM 137 N ALA A 10 0.477 -8.008 -0.390 1.00 0.00 N ATOM 138 CA ALA A 10 0.548 -8.251 -1.816 1.00 0.00 C ATOM 139 C ALA A 10 -0.231 -7.201 -2.602 1.00 0.00 C ATOM 140 O ALA A 10 -1.469 -7.164 -2.532 1.00 0.00 O ATOM 141 CB ALA A 10 0.039 -9.648 -2.140 1.00 0.00 C ATOM 0 H ALA A 10 -0.330 -8.431 0.068 1.00 0.00 H new ATOM 0 HA ALA A 10 1.593 -8.179 -2.116 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.098 -9.817 -3.215 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.651 -10.387 -1.623 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.997 -9.742 -1.815 1.00 0.00 H new ATOM 147 N PHE A 11 0.512 -6.365 -3.337 1.00 0.00 N ATOM 148 CA PHE A 11 -0.020 -5.287 -4.199 1.00 0.00 C ATOM 149 C PHE A 11 -1.024 -4.388 -3.504 1.00 0.00 C ATOM 150 O PHE A 11 -2.240 -4.569 -3.631 1.00 0.00 O ATOM 151 CB PHE A 11 -0.594 -5.817 -5.528 1.00 0.00 C ATOM 152 CG PHE A 11 0.432 -6.375 -6.472 1.00 0.00 C ATOM 153 CD1 PHE A 11 1.026 -5.560 -7.417 1.00 0.00 C ATOM 154 CD2 PHE A 11 0.798 -7.706 -6.422 1.00 0.00 C ATOM 155 CE1 PHE A 11 1.964 -6.063 -8.291 1.00 0.00 C ATOM 156 CE2 PHE A 11 1.738 -8.216 -7.296 1.00 0.00 C ATOM 157 CZ PHE A 11 2.322 -7.393 -8.231 1.00 0.00 C ATOM 0 H PHE A 11 1.531 -6.416 -3.353 1.00 0.00 H new ATOM 0 HA PHE A 11 0.848 -4.670 -4.429 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.327 -6.593 -5.308 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.126 -5.008 -6.027 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.751 -4.517 -7.471 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.343 -8.357 -5.690 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.420 -5.415 -9.025 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.014 -9.259 -7.246 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.058 -7.787 -8.916 1.00 0.00 H new ATOM 167 N LEU A 12 -0.539 -3.453 -2.747 1.00 0.00 N ATOM 168 CA LEU A 12 -1.413 -2.550 -2.077 1.00 0.00 C ATOM 169 C LEU A 12 -0.932 -1.126 -2.317 1.00 0.00 C ATOM 170 O LEU A 12 0.277 -0.853 -2.265 1.00 0.00 O ATOM 171 CB LEU A 12 -1.478 -2.895 -0.587 1.00 0.00 C ATOM 172 CG LEU A 12 -2.640 -2.300 0.197 1.00 0.00 C ATOM 173 CD1 LEU A 12 -3.946 -2.766 -0.408 1.00 0.00 C ATOM 174 CD2 LEU A 12 -2.577 -2.722 1.654 1.00 0.00 C ATOM 0 H LEU A 12 0.455 -3.298 -2.580 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.426 -2.637 -2.471 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.520 -3.980 -0.489 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.549 -2.569 -0.120 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.575 -1.213 0.147 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.779 -2.341 0.152 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.003 -2.440 -1.446 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.999 -3.854 -0.366 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.416 -2.286 2.196 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.628 -3.809 1.721 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.642 -2.375 2.093 1.00 0.00 H new ATOM 186 N PHE A 13 -1.861 -0.238 -2.594 1.00 0.00 N ATOM 187 CA PHE A 13 -1.553 1.146 -2.942 1.00 0.00 C ATOM 188 C PHE A 13 -1.331 1.971 -1.690 1.00 0.00 C ATOM 189 O PHE A 13 -1.850 1.632 -0.624 1.00 0.00 O ATOM 190 CB PHE A 13 -2.703 1.754 -3.764 1.00 0.00 C ATOM 191 CG PHE A 13 -2.998 1.023 -5.051 1.00 0.00 C ATOM 192 CD1 PHE A 13 -2.349 1.371 -6.223 1.00 0.00 C ATOM 193 CD2 PHE A 13 -3.925 -0.011 -5.086 1.00 0.00 C ATOM 194 CE1 PHE A 13 -2.616 0.706 -7.403 1.00 0.00 C ATOM 195 CE2 PHE A 13 -4.193 -0.680 -6.262 1.00 0.00 C ATOM 196 CZ PHE A 13 -3.538 -0.322 -7.422 1.00 0.00 C ATOM 0 H PHE A 13 -2.859 -0.449 -2.586 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.640 1.156 -3.538 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.605 1.767 -3.152 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.460 2.791 -3.996 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.625 2.172 -6.214 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.442 -0.295 -4.181 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.104 0.990 -8.311 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.915 -1.483 -6.275 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.746 -0.845 -8.344 1.00 0.00 H new ATOM 206 N CYS A 14 -0.576 3.038 -1.814 1.00 0.00 N ATOM 207 CA CYS A 14 -0.287 3.892 -0.691 1.00 0.00 C ATOM 208 C CYS A 14 -1.160 5.112 -0.744 1.00 0.00 C ATOM 209 O CYS A 14 -1.279 5.761 -1.786 1.00 0.00 O ATOM 210 CB CYS A 14 1.167 4.337 -0.697 1.00 0.00 C ATOM 211 SG CYS A 14 2.384 2.987 -0.749 1.00 0.00 S ATOM 0 H CYS A 14 -0.148 3.335 -2.691 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.480 3.323 0.218 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.329 4.985 -1.558 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.351 4.938 0.194 1.00 0.00 H new ATOM 216 N ILE A 15 -1.753 5.412 0.369 1.00 0.00 N ATOM 217 CA ILE A 15 -2.611 6.528 0.559 1.00 0.00 C ATOM 218 C ILE A 15 -2.244 7.117 1.900 1.00 0.00 C ATOM 219 O ILE A 15 -2.301 6.432 2.930 1.00 0.00 O ATOM 220 CB ILE A 15 -4.120 6.126 0.554 1.00 0.00 C ATOM 221 CG1 ILE A 15 -4.561 5.524 -0.804 1.00 0.00 C ATOM 222 CG2 ILE A 15 -5.017 7.297 0.943 1.00 0.00 C ATOM 223 CD1 ILE A 15 -4.406 6.457 -1.994 1.00 0.00 C ATOM 0 H ILE A 15 -1.642 4.850 1.213 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.481 7.238 -0.258 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.234 5.348 1.309 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.981 4.620 -0.991 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.606 5.223 -0.730 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.059 6.978 0.928 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.756 7.638 1.945 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.877 8.113 0.234 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.739 5.950 -2.900 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.009 7.351 -1.836 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.359 6.740 -2.101 1.00 0.00 H new ATOM 235 N GLU A 16 -1.787 8.340 1.857 1.00 0.00 N ATOM 236 CA GLU A 16 -1.357 9.119 3.006 1.00 0.00 C ATOM 237 C GLU A 16 -0.098 8.523 3.673 1.00 0.00 C ATOM 238 O GLU A 16 0.236 8.836 4.822 1.00 0.00 O ATOM 239 CB GLU A 16 -2.504 9.279 3.976 1.00 0.00 C ATOM 240 CG GLU A 16 -3.695 10.037 3.398 1.00 0.00 C ATOM 241 CD GLU A 16 -4.845 10.174 4.363 1.00 0.00 C ATOM 242 OE1 GLU A 16 -5.055 11.274 4.902 1.00 0.00 O ATOM 243 OE2 GLU A 16 -5.580 9.185 4.592 1.00 0.00 O ATOM 0 H GLU A 16 -1.697 8.853 0.980 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.065 10.111 2.662 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.835 8.292 4.299 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.148 9.802 4.863 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.369 11.030 3.090 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.042 9.523 2.501 1.00 0.00 H new ATOM 250 N GLY A 17 0.610 7.701 2.924 1.00 0.00 N ATOM 251 CA GLY A 17 1.848 7.110 3.389 1.00 0.00 C ATOM 252 C GLY A 17 1.664 5.696 3.878 1.00 0.00 C ATOM 253 O GLY A 17 2.641 4.988 4.158 1.00 0.00 O ATOM 0 H GLY A 17 0.344 7.425 1.979 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.578 7.119 2.579 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.258 7.719 4.195 1.00 0.00 H new ATOM 257 N ILE A 18 0.431 5.283 3.984 1.00 0.00 N ATOM 258 CA ILE A 18 0.097 3.955 4.450 1.00 0.00 C ATOM 259 C ILE A 18 -0.574 3.218 3.304 1.00 0.00 C ATOM 260 O ILE A 18 -1.256 3.834 2.501 1.00 0.00 O ATOM 261 CB ILE A 18 -0.891 4.023 5.658 1.00 0.00 C ATOM 262 CG1 ILE A 18 -0.324 4.910 6.773 1.00 0.00 C ATOM 263 CG2 ILE A 18 -1.183 2.623 6.201 1.00 0.00 C ATOM 264 CD1 ILE A 18 -1.259 5.101 7.952 1.00 0.00 C ATOM 0 H ILE A 18 -0.379 5.857 3.750 1.00 0.00 H new ATOM 0 HA ILE A 18 1.003 3.443 4.776 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.824 4.460 5.303 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.609 4.473 7.130 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.079 5.887 6.356 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -1.873 2.695 7.042 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.631 2.014 5.415 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.254 2.161 6.533 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.782 5.740 8.695 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -2.183 5.568 7.611 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.485 4.132 8.398 1.00 0.00 H new ATOM 276 N CYS A 19 -0.359 1.949 3.193 1.00 0.00 N ATOM 277 CA CYS A 19 -1.010 1.197 2.167 1.00 0.00 C ATOM 278 C CYS A 19 -2.396 0.789 2.620 1.00 0.00 C ATOM 279 O CYS A 19 -2.567 0.256 3.719 1.00 0.00 O ATOM 280 CB CYS A 19 -0.183 -0.007 1.763 1.00 0.00 C ATOM 281 SG CYS A 19 1.489 0.421 1.173 1.00 0.00 S ATOM 0 H CYS A 19 0.261 1.410 3.798 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.111 1.829 1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.097 -0.681 2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.708 -0.551 0.978 1.00 0.00 H new ATOM 286 N VAL A 20 -3.370 1.054 1.796 1.00 0.00 N ATOM 287 CA VAL A 20 -4.751 0.761 2.094 1.00 0.00 C ATOM 288 C VAL A 20 -5.416 0.283 0.795 1.00 0.00 C ATOM 289 O VAL A 20 -5.040 0.748 -0.292 1.00 0.00 O ATOM 290 CB VAL A 20 -5.472 2.035 2.681 1.00 0.00 C ATOM 291 CG1 VAL A 20 -5.518 3.167 1.685 1.00 0.00 C ATOM 292 CG2 VAL A 20 -6.865 1.730 3.205 1.00 0.00 C ATOM 0 H VAL A 20 -3.229 1.486 0.883 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.826 -0.019 2.852 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.867 2.354 3.530 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.023 4.024 2.131 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.502 3.449 1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.062 2.848 0.796 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -7.314 2.643 3.597 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -7.482 1.341 2.395 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -6.800 0.987 4.000 1.00 0.00 H new ATOM 302 N PRO A 21 -6.306 -0.722 0.860 1.00 0.00 N ATOM 303 CA PRO A 21 -7.004 -1.224 -0.323 1.00 0.00 C ATOM 304 C PRO A 21 -7.968 -0.206 -0.910 1.00 0.00 C ATOM 305 O PRO A 21 -8.602 0.572 -0.181 1.00 0.00 O ATOM 306 CB PRO A 21 -7.777 -2.438 0.201 1.00 0.00 C ATOM 307 CG PRO A 21 -7.919 -2.200 1.659 1.00 0.00 C ATOM 308 CD PRO A 21 -6.672 -1.488 2.074 1.00 0.00 C ATOM 0 HA PRO A 21 -6.307 -1.456 -1.128 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.750 -2.525 -0.282 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.239 -3.365 0.003 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.803 -1.600 1.874 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.033 -3.139 2.200 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.846 -0.833 2.927 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -5.886 -2.186 2.363 1.00 0.00 H new