USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=2 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+ 171:sc=-0.00834 (180deg=-0.106) USER MOD Single : A 5 TYR OH : rot -161:sc= 0.904 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 4.371 2.860 -2.150 1.00 0.00 N ATOM 14 CA CYS A 2 5.147 2.774 -0.925 1.00 0.00 C ATOM 15 C CYS A 2 6.306 1.795 -1.089 1.00 0.00 C ATOM 16 O CYS A 2 6.196 0.808 -1.833 1.00 0.00 O ATOM 17 CB CYS A 2 4.247 2.375 0.248 1.00 0.00 C ATOM 18 SG CYS A 2 2.952 3.604 0.648 1.00 0.00 S ATOM 0 HA CYS A 2 5.569 3.756 -0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.770 1.422 0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.867 2.216 1.130 1.00 0.00 H new ATOM 23 N LYS A 3 7.414 2.068 -0.415 1.00 0.00 N ATOM 24 CA LYS A 3 8.602 1.242 -0.539 1.00 0.00 C ATOM 25 C LYS A 3 8.488 -0.023 0.307 1.00 0.00 C ATOM 26 O LYS A 3 8.998 -1.091 -0.081 1.00 0.00 O ATOM 27 CB LYS A 3 9.863 2.035 -0.165 1.00 0.00 C ATOM 28 CG LYS A 3 11.167 1.269 -0.381 1.00 0.00 C ATOM 29 CD LYS A 3 12.380 2.109 -0.021 1.00 0.00 C ATOM 30 CE LYS A 3 13.681 1.340 -0.230 1.00 0.00 C ATOM 31 NZ LYS A 3 13.908 0.969 -1.649 1.00 0.00 N ATOM 0 H LYS A 3 7.513 2.857 0.224 1.00 0.00 H new ATOM 0 HA LYS A 3 8.687 0.939 -1.583 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.891 2.952 -0.754 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.797 2.330 0.882 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.160 0.362 0.224 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.237 0.957 -1.423 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.390 3.013 -0.629 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.308 2.426 1.019 1.00 0.00 H new ATOM 0 HE2 LYS A 3 14.516 1.946 0.120 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.665 0.436 0.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.869 0.587 -1.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.214 0.249 -1.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.800 1.811 -2.250 1.00 0.00 H new ATOM 45 N GLU A 4 7.816 0.080 1.451 1.00 0.00 N ATOM 46 CA GLU A 4 7.638 -1.062 2.340 1.00 0.00 C ATOM 47 C GLU A 4 6.632 -2.052 1.798 1.00 0.00 C ATOM 48 O GLU A 4 5.472 -2.105 2.210 1.00 0.00 O ATOM 49 CB GLU A 4 7.214 -0.692 3.729 1.00 0.00 C ATOM 50 CG GLU A 4 8.214 0.065 4.602 1.00 0.00 C ATOM 51 CD GLU A 4 8.657 1.398 4.056 1.00 0.00 C ATOM 52 OE1 GLU A 4 9.871 1.659 4.033 1.00 0.00 O ATOM 53 OE2 GLU A 4 7.795 2.202 3.638 1.00 0.00 O ATOM 0 H GLU A 4 7.386 0.943 1.783 1.00 0.00 H new ATOM 0 HA GLU A 4 8.629 -1.512 2.390 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.311 -0.087 3.653 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.941 -1.609 4.251 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.769 0.222 5.585 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.094 -0.562 4.747 1.00 0.00 H new ATOM 60 N TYR A 5 7.084 -2.800 0.892 1.00 0.00 N ATOM 61 CA TYR A 5 6.306 -3.834 0.245 1.00 0.00 C ATOM 62 C TYR A 5 6.113 -4.965 1.227 1.00 0.00 C ATOM 63 O TYR A 5 5.022 -5.454 1.431 1.00 0.00 O ATOM 64 CB TYR A 5 7.056 -4.318 -0.997 1.00 0.00 C ATOM 65 CG TYR A 5 6.321 -5.340 -1.844 1.00 0.00 C ATOM 66 CD1 TYR A 5 6.586 -6.691 -1.711 1.00 0.00 C ATOM 67 CD2 TYR A 5 5.373 -4.951 -2.777 1.00 0.00 C ATOM 68 CE1 TYR A 5 5.938 -7.626 -2.477 1.00 0.00 C ATOM 69 CE2 TYR A 5 4.715 -5.885 -3.549 1.00 0.00 C ATOM 70 CZ TYR A 5 5.004 -7.221 -3.394 1.00 0.00 C ATOM 71 OH TYR A 5 4.358 -8.151 -4.165 1.00 0.00 O ATOM 0 H TYR A 5 8.040 -2.733 0.543 1.00 0.00 H new ATOM 0 HA TYR A 5 5.332 -3.455 -0.064 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.288 -3.454 -1.620 1.00 0.00 H new ATOM 0 HB3 TYR A 5 8.007 -4.748 -0.682 1.00 0.00 H new ATOM 0 HD1 TYR A 5 7.319 -7.017 -0.988 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.147 -3.902 -2.901 1.00 0.00 H new ATOM 0 HE1 TYR A 5 6.163 -8.676 -2.358 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.977 -5.569 -4.271 1.00 0.00 H new ATOM 0 HH TYR A 5 3.970 -7.712 -4.950 1.00 0.00 H new ATOM 81 N TRP A 6 7.190 -5.286 1.887 1.00 0.00 N ATOM 82 CA TRP A 6 7.257 -6.360 2.874 1.00 0.00 C ATOM 83 C TRP A 6 6.290 -6.127 4.040 1.00 0.00 C ATOM 84 O TRP A 6 5.674 -7.066 4.563 1.00 0.00 O ATOM 85 CB TRP A 6 8.715 -6.499 3.389 1.00 0.00 C ATOM 86 CG TRP A 6 9.281 -5.221 3.965 1.00 0.00 C ATOM 87 CD1 TRP A 6 9.176 -4.781 5.252 1.00 0.00 C ATOM 88 CD2 TRP A 6 10.029 -4.221 3.264 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.791 -3.563 5.388 1.00 0.00 N ATOM 90 CE2 TRP A 6 10.331 -3.201 4.187 1.00 0.00 C ATOM 91 CE3 TRP A 6 10.470 -4.089 1.946 1.00 0.00 C ATOM 92 CZ2 TRP A 6 11.051 -2.068 3.829 1.00 0.00 C ATOM 93 CZ3 TRP A 6 11.185 -2.964 1.599 1.00 0.00 C ATOM 94 CH2 TRP A 6 11.469 -1.968 2.536 1.00 0.00 C ATOM 0 H TRP A 6 8.079 -4.802 1.759 1.00 0.00 H new ATOM 0 HA TRP A 6 6.952 -7.288 2.390 1.00 0.00 H new ATOM 0 HB2 TRP A 6 8.749 -7.277 4.152 1.00 0.00 H new ATOM 0 HB3 TRP A 6 9.351 -6.830 2.568 1.00 0.00 H new ATOM 0 HD1 TRP A 6 8.680 -5.315 6.049 1.00 0.00 H new ATOM 0 HE1 TRP A 6 9.838 -3.016 6.247 1.00 0.00 H new ATOM 0 HE3 TRP A 6 10.255 -4.853 1.214 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 11.271 -1.294 4.550 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 11.533 -2.850 0.583 1.00 0.00 H new ATOM 0 HH2 TRP A 6 12.032 -1.099 2.229 1.00 0.00 H new ATOM 105 N GLU A 7 6.121 -4.874 4.400 1.00 0.00 N ATOM 106 CA GLU A 7 5.334 -4.515 5.544 1.00 0.00 C ATOM 107 C GLU A 7 3.865 -4.547 5.222 1.00 0.00 C ATOM 108 O GLU A 7 3.083 -5.176 5.922 1.00 0.00 O ATOM 109 CB GLU A 7 5.764 -3.150 6.074 1.00 0.00 C ATOM 110 CG GLU A 7 5.122 -2.761 7.385 1.00 0.00 C ATOM 111 CD GLU A 7 5.629 -1.446 7.904 1.00 0.00 C ATOM 112 OE1 GLU A 7 4.920 -0.433 7.795 1.00 0.00 O ATOM 113 OE2 GLU A 7 6.759 -1.396 8.438 1.00 0.00 O ATOM 0 H GLU A 7 6.528 -4.081 3.904 1.00 0.00 H new ATOM 0 HA GLU A 7 5.507 -5.251 6.329 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.847 -3.146 6.198 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.526 -2.392 5.328 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.041 -2.704 7.254 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.313 -3.538 8.125 1.00 0.00 H new ATOM 120 N CYS A 8 3.521 -3.920 4.153 1.00 0.00 N ATOM 121 CA CYS A 8 2.152 -3.809 3.738 1.00 0.00 C ATOM 122 C CYS A 8 1.625 -5.114 3.141 1.00 0.00 C ATOM 123 O CYS A 8 0.505 -5.539 3.430 1.00 0.00 O ATOM 124 CB CYS A 8 2.015 -2.657 2.760 1.00 0.00 C ATOM 125 SG CYS A 8 2.571 -1.048 3.429 1.00 0.00 S ATOM 0 H CYS A 8 4.184 -3.461 3.529 1.00 0.00 H new ATOM 0 HA CYS A 8 1.540 -3.607 4.617 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.590 -2.885 1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.971 -2.572 2.457 1.00 0.00 H new ATOM 130 N GLY A 9 2.427 -5.746 2.338 1.00 0.00 N ATOM 131 CA GLY A 9 2.029 -6.971 1.706 1.00 0.00 C ATOM 132 C GLY A 9 2.104 -6.863 0.205 1.00 0.00 C ATOM 133 O GLY A 9 2.615 -5.868 -0.329 1.00 0.00 O ATOM 0 H GLY A 9 3.368 -5.432 2.103 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.671 -7.784 2.047 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.011 -7.222 2.004 1.00 0.00 H new ATOM 137 N ALA A 10 1.580 -7.854 -0.477 1.00 0.00 N ATOM 138 CA ALA A 10 1.615 -7.907 -1.919 1.00 0.00 C ATOM 139 C ALA A 10 0.675 -6.889 -2.561 1.00 0.00 C ATOM 140 O ALA A 10 -0.529 -7.118 -2.671 1.00 0.00 O ATOM 141 CB ALA A 10 1.317 -9.314 -2.420 1.00 0.00 C ATOM 0 H ALA A 10 1.114 -8.651 -0.044 1.00 0.00 H new ATOM 0 HA ALA A 10 2.627 -7.640 -2.222 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.350 -9.327 -3.509 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.062 -10.006 -2.027 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.326 -9.618 -2.083 1.00 0.00 H new ATOM 147 N PHE A 11 1.246 -5.750 -2.898 1.00 0.00 N ATOM 148 CA PHE A 11 0.604 -4.664 -3.643 1.00 0.00 C ATOM 149 C PHE A 11 -0.623 -4.052 -2.979 1.00 0.00 C ATOM 150 O PHE A 11 -1.770 -4.459 -3.212 1.00 0.00 O ATOM 151 CB PHE A 11 0.340 -5.034 -5.107 1.00 0.00 C ATOM 152 CG PHE A 11 1.597 -5.347 -5.862 1.00 0.00 C ATOM 153 CD1 PHE A 11 1.918 -6.648 -6.200 1.00 0.00 C ATOM 154 CD2 PHE A 11 2.471 -4.334 -6.208 1.00 0.00 C ATOM 155 CE1 PHE A 11 3.087 -6.932 -6.873 1.00 0.00 C ATOM 156 CE2 PHE A 11 3.637 -4.611 -6.881 1.00 0.00 C ATOM 157 CZ PHE A 11 3.948 -5.912 -7.213 1.00 0.00 C ATOM 0 H PHE A 11 2.213 -5.538 -2.653 1.00 0.00 H new ATOM 0 HA PHE A 11 1.346 -3.865 -3.628 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.326 -5.896 -5.145 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.178 -4.210 -5.598 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.246 -7.451 -5.934 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.235 -3.313 -5.947 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.327 -7.952 -7.133 1.00 0.00 H new ATOM 0 HE2 PHE A 11 4.309 -3.809 -7.150 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.865 -6.131 -7.739 1.00 0.00 H new ATOM 167 N LEU A 12 -0.360 -3.106 -2.127 1.00 0.00 N ATOM 168 CA LEU A 12 -1.374 -2.300 -1.497 1.00 0.00 C ATOM 169 C LEU A 12 -1.202 -0.896 -2.012 1.00 0.00 C ATOM 170 O LEU A 12 -0.108 -0.534 -2.464 1.00 0.00 O ATOM 171 CB LEU A 12 -1.252 -2.298 0.047 1.00 0.00 C ATOM 172 CG LEU A 12 -1.742 -3.536 0.840 1.00 0.00 C ATOM 173 CD1 LEU A 12 -3.224 -3.776 0.624 1.00 0.00 C ATOM 174 CD2 LEU A 12 -0.942 -4.784 0.510 1.00 0.00 C ATOM 0 H LEU A 12 0.589 -2.864 -1.841 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.356 -2.710 -1.735 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.202 -2.143 0.294 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.798 -1.431 0.419 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.580 -3.317 1.895 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.538 -4.651 1.193 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.786 -2.904 0.959 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.415 -3.945 -0.436 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.323 -5.624 1.090 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.035 -5.005 -0.553 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.107 -4.619 0.756 1.00 0.00 H new ATOM 186 N PHE A 13 -2.232 -0.122 -1.968 1.00 0.00 N ATOM 187 CA PHE A 13 -2.166 1.237 -2.443 1.00 0.00 C ATOM 188 C PHE A 13 -2.007 2.156 -1.259 1.00 0.00 C ATOM 189 O PHE A 13 -2.249 1.740 -0.139 1.00 0.00 O ATOM 190 CB PHE A 13 -3.378 1.564 -3.317 1.00 0.00 C ATOM 191 CG PHE A 13 -3.360 0.802 -4.626 1.00 0.00 C ATOM 192 CD1 PHE A 13 -3.815 -0.509 -4.700 1.00 0.00 C ATOM 193 CD2 PHE A 13 -2.874 1.396 -5.778 1.00 0.00 C ATOM 194 CE1 PHE A 13 -3.785 -1.205 -5.893 1.00 0.00 C ATOM 195 CE2 PHE A 13 -2.844 0.704 -6.975 1.00 0.00 C ATOM 196 CZ PHE A 13 -3.299 -0.597 -7.032 1.00 0.00 C ATOM 0 H PHE A 13 -3.144 -0.402 -1.606 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.298 1.379 -3.087 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.292 1.326 -2.772 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.398 2.634 -3.522 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.198 -0.991 -3.812 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.513 2.413 -5.742 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.142 -2.224 -5.934 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.464 1.182 -7.866 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.275 -1.138 -7.966 1.00 0.00 H new ATOM 206 N CYS A 14 -1.612 3.370 -1.466 1.00 0.00 N ATOM 207 CA CYS A 14 -1.251 4.193 -0.339 1.00 0.00 C ATOM 208 C CYS A 14 -2.034 5.482 -0.259 1.00 0.00 C ATOM 209 O CYS A 14 -2.268 6.163 -1.260 1.00 0.00 O ATOM 210 CB CYS A 14 0.241 4.501 -0.364 1.00 0.00 C ATOM 211 SG CYS A 14 1.330 3.030 -0.429 1.00 0.00 S ATOM 0 H CYS A 14 -1.529 3.814 -2.381 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.502 3.615 0.550 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.453 5.131 -1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.492 5.082 0.523 1.00 0.00 H new ATOM 216 N ILE A 15 -2.434 5.800 0.940 1.00 0.00 N ATOM 217 CA ILE A 15 -3.070 7.040 1.266 1.00 0.00 C ATOM 218 C ILE A 15 -2.289 7.614 2.413 1.00 0.00 C ATOM 219 O ILE A 15 -2.317 7.084 3.529 1.00 0.00 O ATOM 220 CB ILE A 15 -4.553 6.879 1.687 1.00 0.00 C ATOM 221 CG1 ILE A 15 -5.378 6.221 0.567 1.00 0.00 C ATOM 222 CG2 ILE A 15 -5.151 8.241 2.077 1.00 0.00 C ATOM 223 CD1 ILE A 15 -6.844 6.025 0.906 1.00 0.00 C ATOM 0 H ILE A 15 -2.321 5.180 1.742 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.078 7.682 0.385 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.590 6.223 2.557 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.303 6.834 -0.331 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.939 5.252 0.329 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.193 8.111 2.370 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.589 8.660 2.912 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.096 8.920 1.226 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -7.353 5.556 0.064 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.932 5.386 1.785 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.302 6.992 1.113 1.00 0.00 H new ATOM 235 N GLU A 16 -1.511 8.609 2.095 1.00 0.00 N ATOM 236 CA GLU A 16 -0.631 9.322 2.985 1.00 0.00 C ATOM 237 C GLU A 16 0.505 8.399 3.478 1.00 0.00 C ATOM 238 O GLU A 16 1.166 8.642 4.487 1.00 0.00 O ATOM 239 CB GLU A 16 -1.414 9.934 4.123 1.00 0.00 C ATOM 240 CG GLU A 16 -0.651 11.015 4.794 1.00 0.00 C ATOM 241 CD GLU A 16 -1.413 11.708 5.877 1.00 0.00 C ATOM 242 OE1 GLU A 16 -1.448 11.206 7.019 1.00 0.00 O ATOM 243 OE2 GLU A 16 -1.975 12.800 5.609 1.00 0.00 O ATOM 0 H GLU A 16 -1.470 8.970 1.142 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.161 10.142 2.443 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.355 10.333 3.744 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.665 9.161 4.849 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.262 10.595 5.216 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.348 11.750 4.048 1.00 0.00 H new ATOM 250 N GLY A 17 0.750 7.373 2.722 1.00 0.00 N ATOM 251 CA GLY A 17 1.780 6.417 3.057 1.00 0.00 C ATOM 252 C GLY A 17 1.217 5.202 3.742 1.00 0.00 C ATOM 253 O GLY A 17 1.923 4.237 3.989 1.00 0.00 O ATOM 0 H GLY A 17 0.249 7.168 1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.302 6.113 2.150 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.517 6.890 3.705 1.00 0.00 H new ATOM 257 N ILE A 18 -0.051 5.257 4.064 1.00 0.00 N ATOM 258 CA ILE A 18 -0.723 4.147 4.692 1.00 0.00 C ATOM 259 C ILE A 18 -1.231 3.227 3.605 1.00 0.00 C ATOM 260 O ILE A 18 -1.933 3.671 2.692 1.00 0.00 O ATOM 261 CB ILE A 18 -1.902 4.633 5.592 1.00 0.00 C ATOM 262 CG1 ILE A 18 -1.383 5.530 6.733 1.00 0.00 C ATOM 263 CG2 ILE A 18 -2.712 3.466 6.150 1.00 0.00 C ATOM 264 CD1 ILE A 18 -0.403 4.844 7.674 1.00 0.00 C ATOM 0 H ILE A 18 -0.645 6.070 3.899 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.023 3.618 5.339 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.570 5.221 4.962 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.900 6.406 6.300 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -2.234 5.889 7.312 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.522 3.849 6.770 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -3.129 2.886 5.327 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.064 2.828 6.752 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.088 5.546 8.446 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.886 3.985 8.139 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.468 4.509 7.111 1.00 0.00 H new ATOM 276 N CYS A 19 -0.861 1.978 3.686 1.00 0.00 N ATOM 277 CA CYS A 19 -1.229 1.002 2.689 1.00 0.00 C ATOM 278 C CYS A 19 -2.639 0.499 2.941 1.00 0.00 C ATOM 279 O CYS A 19 -2.946 -0.008 4.017 1.00 0.00 O ATOM 280 CB CYS A 19 -0.243 -0.162 2.707 1.00 0.00 C ATOM 281 SG CYS A 19 1.489 0.318 2.389 1.00 0.00 S ATOM 0 H CYS A 19 -0.294 1.604 4.447 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.198 1.474 1.707 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.299 -0.656 3.677 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.548 -0.894 1.959 1.00 0.00 H new ATOM 286 N VAL A 20 -3.487 0.672 1.964 1.00 0.00 N ATOM 287 CA VAL A 20 -4.881 0.280 2.021 1.00 0.00 C ATOM 288 C VAL A 20 -5.271 -0.368 0.690 1.00 0.00 C ATOM 289 O VAL A 20 -4.550 -0.211 -0.310 1.00 0.00 O ATOM 290 CB VAL A 20 -5.814 1.523 2.251 1.00 0.00 C ATOM 291 CG1 VAL A 20 -5.527 2.205 3.574 1.00 0.00 C ATOM 292 CG2 VAL A 20 -5.687 2.523 1.106 1.00 0.00 C ATOM 0 H VAL A 20 -3.225 1.102 1.077 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.004 -0.415 2.851 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.838 1.151 2.280 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.193 3.059 3.695 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.689 1.500 4.389 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.492 2.547 3.590 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.343 3.373 1.291 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.656 2.869 1.038 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.971 2.042 0.170 1.00 0.00 H new ATOM 302 N PRO A 21 -6.355 -1.152 0.655 1.00 0.00 N ATOM 303 CA PRO A 21 -6.903 -1.637 -0.605 1.00 0.00 C ATOM 304 C PRO A 21 -7.449 -0.443 -1.407 1.00 0.00 C ATOM 305 O PRO A 21 -8.074 0.462 -0.827 1.00 0.00 O ATOM 306 CB PRO A 21 -8.041 -2.578 -0.180 1.00 0.00 C ATOM 307 CG PRO A 21 -8.358 -2.216 1.229 1.00 0.00 C ATOM 308 CD PRO A 21 -7.095 -1.666 1.824 1.00 0.00 C ATOM 0 HA PRO A 21 -6.171 -2.142 -1.236 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.913 -2.453 -0.822 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.736 -3.622 -0.257 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.159 -1.478 1.269 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.701 -3.088 1.786 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.303 -0.876 2.546 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.530 -2.437 2.349 1.00 0.00 H new