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 -170:sc= -2.24! USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 4.932 3.428 -1.452 1.00 0.00 N ATOM 14 CA CYS A 2 5.700 3.002 -0.287 1.00 0.00 C ATOM 15 C CYS A 2 6.982 2.312 -0.712 1.00 0.00 C ATOM 16 O CYS A 2 7.019 1.622 -1.735 1.00 0.00 O ATOM 17 CB CYS A 2 4.875 2.035 0.581 1.00 0.00 C ATOM 18 SG CYS A 2 3.345 2.742 1.265 1.00 0.00 S ATOM 0 HA CYS A 2 5.944 3.892 0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.619 1.160 -0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.498 1.687 1.405 1.00 0.00 H new ATOM 23 N LYS A 3 8.028 2.505 0.047 1.00 0.00 N ATOM 24 CA LYS A 3 9.264 1.808 -0.203 1.00 0.00 C ATOM 25 C LYS A 3 9.083 0.412 0.323 1.00 0.00 C ATOM 26 O LYS A 3 9.432 -0.574 -0.330 1.00 0.00 O ATOM 27 CB LYS A 3 10.478 2.466 0.488 1.00 0.00 C ATOM 28 CG LYS A 3 10.835 3.887 0.049 1.00 0.00 C ATOM 29 CD LYS A 3 9.851 4.926 0.559 1.00 0.00 C ATOM 30 CE LYS A 3 10.296 6.328 0.204 1.00 0.00 C ATOM 31 NZ LYS A 3 9.351 7.338 0.701 1.00 0.00 N ATOM 0 H LYS A 3 8.050 3.140 0.845 1.00 0.00 H new ATOM 0 HA LYS A 3 9.475 1.829 -1.272 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.292 2.479 1.562 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.348 1.831 0.323 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.834 4.133 0.408 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.868 3.928 -1.040 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.866 4.736 0.133 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.753 4.837 1.641 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.284 6.514 0.626 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.389 6.418 -0.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.688 8.287 0.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.415 7.175 0.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.281 7.268 1.736 1.00 0.00 H new ATOM 45 N GLU A 4 8.475 0.334 1.493 1.00 0.00 N ATOM 46 CA GLU A 4 8.165 -0.918 2.098 1.00 0.00 C ATOM 47 C GLU A 4 6.800 -1.337 1.638 1.00 0.00 C ATOM 48 O GLU A 4 5.785 -1.013 2.247 1.00 0.00 O ATOM 49 CB GLU A 4 8.141 -0.870 3.610 1.00 0.00 C ATOM 50 CG GLU A 4 9.417 -0.421 4.329 1.00 0.00 C ATOM 51 CD GLU A 4 9.793 1.013 4.061 1.00 0.00 C ATOM 52 OE1 GLU A 4 9.031 1.930 4.464 1.00 0.00 O ATOM 53 OE2 GLU A 4 10.845 1.250 3.455 1.00 0.00 O ATOM 0 H GLU A 4 8.188 1.146 2.039 1.00 0.00 H new ATOM 0 HA GLU A 4 8.948 -1.616 1.802 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.334 -0.202 3.911 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.884 -1.865 3.973 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.285 -0.558 5.402 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.241 -1.066 4.024 1.00 0.00 H new ATOM 60 N TYR A 5 6.778 -2.003 0.565 1.00 0.00 N ATOM 61 CA TYR A 5 5.543 -2.476 -0.023 1.00 0.00 C ATOM 62 C TYR A 5 5.191 -3.779 0.620 1.00 0.00 C ATOM 63 O TYR A 5 4.022 -4.146 0.748 1.00 0.00 O ATOM 64 CB TYR A 5 5.704 -2.655 -1.508 1.00 0.00 C ATOM 65 CG TYR A 5 4.398 -2.829 -2.245 1.00 0.00 C ATOM 66 CD1 TYR A 5 4.122 -3.978 -2.957 1.00 0.00 C ATOM 67 CD2 TYR A 5 3.440 -1.833 -2.220 1.00 0.00 C ATOM 68 CE1 TYR A 5 2.931 -4.125 -3.628 1.00 0.00 C ATOM 69 CE2 TYR A 5 2.252 -1.972 -2.882 1.00 0.00 C ATOM 70 CZ TYR A 5 2.004 -3.114 -3.583 1.00 0.00 C ATOM 71 OH TYR A 5 0.830 -3.246 -4.249 1.00 0.00 O ATOM 0 H TYR A 5 7.614 -2.255 0.038 1.00 0.00 H new ATOM 0 HA TYR A 5 4.748 -1.748 0.142 1.00 0.00 H new ATOM 0 HB2 TYR A 5 6.227 -1.790 -1.914 1.00 0.00 H new ATOM 0 HB3 TYR A 5 6.334 -3.525 -1.694 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.852 -4.773 -2.988 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.634 -0.926 -1.666 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.727 -5.027 -4.185 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.516 -1.183 -2.850 1.00 0.00 H new ATOM 0 HH TYR A 5 0.358 -2.387 -4.254 1.00 0.00 H new ATOM 81 N TRP A 6 6.225 -4.457 1.061 1.00 0.00 N ATOM 82 CA TRP A 6 6.090 -5.702 1.809 1.00 0.00 C ATOM 83 C TRP A 6 5.316 -5.442 3.108 1.00 0.00 C ATOM 84 O TRP A 6 4.685 -6.325 3.655 1.00 0.00 O ATOM 85 CB TRP A 6 7.475 -6.323 2.131 1.00 0.00 C ATOM 86 CG TRP A 6 8.316 -5.534 3.111 1.00 0.00 C ATOM 87 CD1 TRP A 6 9.183 -4.520 2.832 1.00 0.00 C ATOM 88 CD2 TRP A 6 8.362 -5.712 4.533 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.751 -4.051 3.989 1.00 0.00 N ATOM 90 CE2 TRP A 6 9.263 -4.766 5.044 1.00 0.00 C ATOM 91 CE3 TRP A 6 7.718 -6.579 5.421 1.00 0.00 C ATOM 92 CZ2 TRP A 6 9.538 -4.660 6.399 1.00 0.00 C ATOM 93 CZ3 TRP A 6 7.993 -6.473 6.764 1.00 0.00 C ATOM 94 CH2 TRP A 6 8.894 -5.521 7.242 1.00 0.00 C ATOM 0 H TRP A 6 7.191 -4.166 0.914 1.00 0.00 H new ATOM 0 HA TRP A 6 5.541 -6.413 1.191 1.00 0.00 H new ATOM 0 HB2 TRP A 6 7.323 -7.326 2.530 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.033 -6.431 1.201 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.392 -4.141 1.843 1.00 0.00 H new ATOM 0 HE1 TRP A 6 10.428 -3.291 4.051 1.00 0.00 H new ATOM 0 HE3 TRP A 6 7.018 -7.318 5.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 10.235 -3.925 6.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 7.503 -7.138 7.460 1.00 0.00 H new ATOM 0 HH2 TRP A 6 9.087 -5.463 8.303 1.00 0.00 H new ATOM 105 N GLU A 7 5.373 -4.201 3.579 1.00 0.00 N ATOM 106 CA GLU A 7 4.675 -3.794 4.778 1.00 0.00 C ATOM 107 C GLU A 7 3.183 -3.744 4.503 1.00 0.00 C ATOM 108 O GLU A 7 2.351 -4.043 5.362 1.00 0.00 O ATOM 109 CB GLU A 7 5.187 -2.429 5.241 1.00 0.00 C ATOM 110 CG GLU A 7 4.539 -1.912 6.507 1.00 0.00 C ATOM 111 CD GLU A 7 4.800 -2.796 7.695 1.00 0.00 C ATOM 112 OE1 GLU A 7 5.791 -2.564 8.402 1.00 0.00 O ATOM 113 OE2 GLU A 7 4.014 -3.734 7.958 1.00 0.00 O ATOM 0 H GLU A 7 5.907 -3.454 3.135 1.00 0.00 H new ATOM 0 HA GLU A 7 4.861 -4.517 5.573 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.264 -2.493 5.399 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.025 -1.704 4.443 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.911 -0.909 6.717 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.463 -1.827 6.351 1.00 0.00 H new ATOM 120 N CYS A 8 2.861 -3.396 3.307 1.00 0.00 N ATOM 121 CA CYS A 8 1.504 -3.304 2.894 1.00 0.00 C ATOM 122 C CYS A 8 0.951 -4.691 2.664 1.00 0.00 C ATOM 123 O CYS A 8 -0.131 -5.029 3.136 1.00 0.00 O ATOM 124 CB CYS A 8 1.423 -2.494 1.614 1.00 0.00 C ATOM 125 SG CYS A 8 2.178 -0.840 1.721 1.00 0.00 S ATOM 0 H CYS A 8 3.538 -3.165 2.580 1.00 0.00 H new ATOM 0 HA CYS A 8 0.916 -2.811 3.669 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.911 -3.051 0.814 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.375 -2.384 1.333 1.00 0.00 H new ATOM 130 N GLY A 9 1.734 -5.507 2.026 1.00 0.00 N ATOM 131 CA GLY A 9 1.316 -6.843 1.714 1.00 0.00 C ATOM 132 C GLY A 9 1.226 -7.031 0.223 1.00 0.00 C ATOM 133 O GLY A 9 1.964 -6.383 -0.534 1.00 0.00 O ATOM 0 H GLY A 9 2.674 -5.270 1.708 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.022 -7.559 2.135 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.347 -7.044 2.171 1.00 0.00 H new ATOM 137 N ALA A 10 0.320 -7.858 -0.212 1.00 0.00 N ATOM 138 CA ALA A 10 0.172 -8.142 -1.616 1.00 0.00 C ATOM 139 C ALA A 10 -0.884 -7.250 -2.245 1.00 0.00 C ATOM 140 O ALA A 10 -2.086 -7.422 -2.005 1.00 0.00 O ATOM 141 CB ALA A 10 -0.159 -9.606 -1.842 1.00 0.00 C ATOM 0 H ALA A 10 -0.336 -8.354 0.391 1.00 0.00 H new ATOM 0 HA ALA A 10 1.125 -7.930 -2.100 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.266 -9.794 -2.910 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.643 -10.226 -1.443 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.093 -9.850 -1.336 1.00 0.00 H new ATOM 147 N PHE A 11 -0.412 -6.281 -3.011 1.00 0.00 N ATOM 148 CA PHE A 11 -1.238 -5.355 -3.786 1.00 0.00 C ATOM 149 C PHE A 11 -2.098 -4.430 -2.937 1.00 0.00 C ATOM 150 O PHE A 11 -3.248 -4.733 -2.605 1.00 0.00 O ATOM 151 CB PHE A 11 -2.030 -6.060 -4.897 1.00 0.00 C ATOM 152 CG PHE A 11 -1.144 -6.663 -5.957 1.00 0.00 C ATOM 153 CD1 PHE A 11 -0.733 -5.908 -7.041 1.00 0.00 C ATOM 154 CD2 PHE A 11 -0.715 -7.978 -5.862 1.00 0.00 C ATOM 155 CE1 PHE A 11 0.089 -6.450 -8.009 1.00 0.00 C ATOM 156 CE2 PHE A 11 0.106 -8.525 -6.830 1.00 0.00 C ATOM 157 CZ PHE A 11 0.509 -7.759 -7.903 1.00 0.00 C ATOM 0 H PHE A 11 0.587 -6.107 -3.118 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.531 -4.692 -4.285 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.645 -6.844 -4.456 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.709 -5.345 -5.362 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.059 -4.882 -7.131 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.026 -8.582 -5.022 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.403 -5.849 -8.849 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.431 -9.551 -6.746 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.153 -8.184 -8.659 1.00 0.00 H new ATOM 167 N LEU A 12 -1.496 -3.322 -2.554 1.00 0.00 N ATOM 168 CA LEU A 12 -2.131 -2.270 -1.769 1.00 0.00 C ATOM 169 C LEU A 12 -1.758 -0.924 -2.347 1.00 0.00 C ATOM 170 O LEU A 12 -0.787 -0.814 -3.117 1.00 0.00 O ATOM 171 CB LEU A 12 -1.705 -2.288 -0.281 1.00 0.00 C ATOM 172 CG LEU A 12 -2.267 -3.387 0.644 1.00 0.00 C ATOM 173 CD1 LEU A 12 -3.774 -3.433 0.579 1.00 0.00 C ATOM 174 CD2 LEU A 12 -1.669 -4.749 0.358 1.00 0.00 C ATOM 0 H LEU A 12 -0.524 -3.118 -2.784 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.206 -2.447 -1.815 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.618 -2.357 -0.251 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.976 -1.324 0.151 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.974 -3.122 1.660 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.143 -4.217 1.241 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.181 -2.472 0.893 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.088 -3.644 -0.443 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.099 -5.485 1.037 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.888 -5.033 -0.671 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.589 -4.710 0.502 1.00 0.00 H new ATOM 186 N PHE A 13 -2.501 0.084 -1.988 1.00 0.00 N ATOM 187 CA PHE A 13 -2.224 1.423 -2.417 1.00 0.00 C ATOM 188 C PHE A 13 -1.701 2.190 -1.210 1.00 0.00 C ATOM 189 O PHE A 13 -2.005 1.825 -0.074 1.00 0.00 O ATOM 190 CB PHE A 13 -3.504 2.063 -2.972 1.00 0.00 C ATOM 191 CG PHE A 13 -3.298 3.405 -3.608 1.00 0.00 C ATOM 192 CD1 PHE A 13 -2.726 3.502 -4.865 1.00 0.00 C ATOM 193 CD2 PHE A 13 -3.677 4.566 -2.957 1.00 0.00 C ATOM 194 CE1 PHE A 13 -2.534 4.728 -5.457 1.00 0.00 C ATOM 195 CE2 PHE A 13 -3.486 5.794 -3.545 1.00 0.00 C ATOM 196 CZ PHE A 13 -2.914 5.874 -4.797 1.00 0.00 C ATOM 0 H PHE A 13 -3.320 -0.002 -1.386 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.479 1.438 -3.213 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.944 1.389 -3.707 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.226 2.165 -2.162 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.427 2.605 -5.386 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.127 4.507 -1.977 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.086 4.791 -6.438 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.783 6.694 -3.027 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.764 6.838 -5.260 1.00 0.00 H new ATOM 206 N CYS A 14 -0.923 3.211 -1.424 1.00 0.00 N ATOM 207 CA CYS A 14 -0.372 3.946 -0.315 1.00 0.00 C ATOM 208 C CYS A 14 -0.857 5.358 -0.293 1.00 0.00 C ATOM 209 O CYS A 14 -0.963 6.015 -1.327 1.00 0.00 O ATOM 210 CB CYS A 14 1.141 3.954 -0.340 1.00 0.00 C ATOM 211 SG CYS A 14 1.936 2.337 -0.133 1.00 0.00 S ATOM 0 H CYS A 14 -0.655 3.554 -2.347 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.713 3.433 0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.469 4.381 -1.288 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.496 4.617 0.449 1.00 0.00 H new ATOM 216 N ILE A 15 -1.146 5.814 0.872 1.00 0.00 N ATOM 217 CA ILE A 15 -1.522 7.159 1.096 1.00 0.00 C ATOM 218 C ILE A 15 -0.872 7.626 2.381 1.00 0.00 C ATOM 219 O ILE A 15 -1.159 7.126 3.468 1.00 0.00 O ATOM 220 CB ILE A 15 -3.070 7.382 1.090 1.00 0.00 C ATOM 221 CG1 ILE A 15 -3.413 8.859 1.377 1.00 0.00 C ATOM 222 CG2 ILE A 15 -3.799 6.433 2.048 1.00 0.00 C ATOM 223 CD1 ILE A 15 -4.892 9.185 1.294 1.00 0.00 C ATOM 0 H ILE A 15 -1.126 5.245 1.718 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.165 7.765 0.263 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.429 7.142 0.089 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.052 9.117 2.373 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.874 9.489 0.669 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.871 6.628 2.007 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.606 5.401 1.755 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.439 6.595 3.064 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.044 10.243 1.509 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.258 8.962 0.292 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.438 8.584 2.021 1.00 0.00 H new ATOM 235 N GLU A 16 0.098 8.491 2.212 1.00 0.00 N ATOM 236 CA GLU A 16 0.860 9.110 3.281 1.00 0.00 C ATOM 237 C GLU A 16 1.624 8.075 4.119 1.00 0.00 C ATOM 238 O GLU A 16 1.939 8.299 5.293 1.00 0.00 O ATOM 239 CB GLU A 16 -0.059 9.946 4.130 1.00 0.00 C ATOM 240 CG GLU A 16 -0.771 11.051 3.358 1.00 0.00 C ATOM 241 CD GLU A 16 0.187 11.918 2.588 1.00 0.00 C ATOM 242 OE1 GLU A 16 0.357 11.711 1.370 1.00 0.00 O ATOM 243 OE2 GLU A 16 0.800 12.815 3.183 1.00 0.00 O ATOM 0 H GLU A 16 0.395 8.800 1.286 1.00 0.00 H new ATOM 0 HA GLU A 16 1.617 9.757 2.838 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.805 9.297 4.589 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.516 10.394 4.940 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.488 10.605 2.669 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.339 11.669 4.053 1.00 0.00 H new ATOM 250 N GLY A 17 1.940 6.967 3.489 1.00 0.00 N ATOM 251 CA GLY A 17 2.686 5.907 4.131 1.00 0.00 C ATOM 252 C GLY A 17 1.790 4.812 4.645 1.00 0.00 C ATOM 253 O GLY A 17 2.261 3.748 5.060 1.00 0.00 O ATOM 0 H GLY A 17 1.688 6.774 2.519 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.400 5.487 3.423 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.263 6.320 4.958 1.00 0.00 H new ATOM 257 N ILE A 18 0.505 5.069 4.621 1.00 0.00 N ATOM 258 CA ILE A 18 -0.476 4.119 5.068 1.00 0.00 C ATOM 259 C ILE A 18 -0.866 3.252 3.890 1.00 0.00 C ATOM 260 O ILE A 18 -1.175 3.772 2.806 1.00 0.00 O ATOM 261 CB ILE A 18 -1.748 4.831 5.614 1.00 0.00 C ATOM 262 CG1 ILE A 18 -1.367 5.856 6.694 1.00 0.00 C ATOM 263 CG2 ILE A 18 -2.737 3.804 6.177 1.00 0.00 C ATOM 264 CD1 ILE A 18 -2.534 6.678 7.209 1.00 0.00 C ATOM 0 H ILE A 18 0.111 5.949 4.288 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.048 3.523 5.874 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.229 5.358 4.790 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.909 5.331 7.532 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.612 6.530 6.289 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.621 4.319 6.555 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -3.030 3.111 5.388 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.265 3.251 6.989 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.180 7.376 7.967 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -2.980 7.233 6.384 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -3.281 6.015 7.646 1.00 0.00 H new ATOM 276 N CYS A 19 -0.808 1.968 4.073 1.00 0.00 N ATOM 277 CA CYS A 19 -1.196 1.043 3.048 1.00 0.00 C ATOM 278 C CYS A 19 -2.692 0.784 3.163 1.00 0.00 C ATOM 279 O CYS A 19 -3.174 0.312 4.202 1.00 0.00 O ATOM 280 CB CYS A 19 -0.428 -0.262 3.205 1.00 0.00 C ATOM 281 SG CYS A 19 1.383 -0.049 3.412 1.00 0.00 S ATOM 0 H CYS A 19 -0.490 1.530 4.938 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.968 1.462 2.068 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.820 -0.800 4.068 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.611 -0.886 2.330 1.00 0.00 H new ATOM 286 N VAL A 20 -3.422 1.129 2.139 1.00 0.00 N ATOM 287 CA VAL A 20 -4.849 0.956 2.128 1.00 0.00 C ATOM 288 C VAL A 20 -5.272 0.056 0.969 1.00 0.00 C ATOM 289 O VAL A 20 -4.673 0.110 -0.119 1.00 0.00 O ATOM 290 CB VAL A 20 -5.618 2.316 2.056 1.00 0.00 C ATOM 291 CG1 VAL A 20 -5.370 3.148 3.307 1.00 0.00 C ATOM 292 CG2 VAL A 20 -5.236 3.111 0.804 1.00 0.00 C ATOM 0 H VAL A 20 -3.043 1.539 1.285 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.114 0.481 3.073 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.682 2.085 1.997 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.916 4.089 3.232 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.713 2.598 4.184 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.304 3.354 3.402 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.789 4.050 0.786 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.166 3.320 0.818 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.480 2.529 -0.085 1.00 0.00 H new ATOM 302 N PRO A 21 -6.241 -0.835 1.197 1.00 0.00 N ATOM 303 CA PRO A 21 -6.794 -1.673 0.142 1.00 0.00 C ATOM 304 C PRO A 21 -7.612 -0.842 -0.843 1.00 0.00 C ATOM 305 O PRO A 21 -8.621 -0.214 -0.467 1.00 0.00 O ATOM 306 CB PRO A 21 -7.708 -2.662 0.879 1.00 0.00 C ATOM 307 CG PRO A 21 -7.381 -2.518 2.325 1.00 0.00 C ATOM 308 CD PRO A 21 -6.842 -1.137 2.506 1.00 0.00 C ATOM 0 HA PRO A 21 -6.014 -2.166 -0.438 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.758 -2.438 0.692 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.534 -3.683 0.539 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.268 -2.671 2.940 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.647 -3.263 2.632 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.630 -0.428 2.760 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.104 -1.095 3.307 1.00 0.00 H new