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= 0.201 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 4.602 2.439 -1.489 1.00 0.00 N ATOM 14 CA CYS A 2 5.396 2.685 -0.307 1.00 0.00 C ATOM 15 C CYS A 2 6.782 2.044 -0.445 1.00 0.00 C ATOM 16 O CYS A 2 6.964 1.103 -1.229 1.00 0.00 O ATOM 17 CB CYS A 2 4.674 2.133 0.918 1.00 0.00 C ATOM 18 SG CYS A 2 3.089 2.960 1.330 1.00 0.00 S ATOM 0 HA CYS A 2 5.530 3.760 -0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.481 1.072 0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.340 2.210 1.778 1.00 0.00 H new ATOM 23 N LYS A 3 7.744 2.558 0.311 1.00 0.00 N ATOM 24 CA LYS A 3 9.128 2.109 0.227 1.00 0.00 C ATOM 25 C LYS A 3 9.263 0.637 0.549 1.00 0.00 C ATOM 26 O LYS A 3 9.822 -0.123 -0.241 1.00 0.00 O ATOM 27 CB LYS A 3 10.034 2.947 1.129 1.00 0.00 C ATOM 28 CG LYS A 3 10.059 4.429 0.778 1.00 0.00 C ATOM 29 CD LYS A 3 10.527 4.647 -0.649 1.00 0.00 C ATOM 30 CE LYS A 3 10.534 6.110 -1.018 1.00 0.00 C ATOM 31 NZ LYS A 3 10.868 6.321 -2.446 1.00 0.00 N ATOM 0 H LYS A 3 7.588 3.296 0.998 1.00 0.00 H new ATOM 0 HA LYS A 3 9.449 2.249 -0.805 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.705 2.834 2.162 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.049 2.554 1.073 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.063 4.852 0.906 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.720 4.957 1.465 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.530 4.237 -0.770 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.875 4.103 -1.333 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.556 6.542 -0.807 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.256 6.638 -0.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.862 7.339 -2.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.812 5.932 -2.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 10.165 5.840 -3.042 1.00 0.00 H new ATOM 45 N GLU A 4 8.737 0.230 1.672 1.00 0.00 N ATOM 46 CA GLU A 4 8.786 -1.145 2.051 1.00 0.00 C ATOM 47 C GLU A 4 7.493 -1.781 1.580 1.00 0.00 C ATOM 48 O GLU A 4 6.439 -1.612 2.191 1.00 0.00 O ATOM 49 CB GLU A 4 8.924 -1.297 3.554 1.00 0.00 C ATOM 50 CG GLU A 4 10.008 -0.417 4.199 1.00 0.00 C ATOM 51 CD GLU A 4 11.400 -0.651 3.652 1.00 0.00 C ATOM 52 OE1 GLU A 4 11.830 0.071 2.721 1.00 0.00 O ATOM 53 OE2 GLU A 4 12.108 -1.544 4.155 1.00 0.00 O ATOM 0 H GLU A 4 8.268 0.840 2.341 1.00 0.00 H new ATOM 0 HA GLU A 4 9.653 -1.628 1.600 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.965 -1.064 4.017 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.142 -2.341 3.780 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.744 0.631 4.055 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.016 -0.598 5.274 1.00 0.00 H new ATOM 60 N TYR A 5 7.583 -2.486 0.497 1.00 0.00 N ATOM 61 CA TYR A 5 6.415 -3.047 -0.184 1.00 0.00 C ATOM 62 C TYR A 5 5.721 -4.073 0.696 1.00 0.00 C ATOM 63 O TYR A 5 4.495 -4.079 0.843 1.00 0.00 O ATOM 64 CB TYR A 5 6.841 -3.673 -1.514 1.00 0.00 C ATOM 65 CG TYR A 5 5.685 -4.022 -2.430 1.00 0.00 C ATOM 66 CD1 TYR A 5 5.218 -5.320 -2.530 1.00 0.00 C ATOM 67 CD2 TYR A 5 5.056 -3.040 -3.188 1.00 0.00 C ATOM 68 CE1 TYR A 5 4.161 -5.635 -3.352 1.00 0.00 C ATOM 69 CE2 TYR A 5 3.996 -3.350 -4.016 1.00 0.00 C ATOM 70 CZ TYR A 5 3.553 -4.651 -4.092 1.00 0.00 C ATOM 71 OH TYR A 5 2.495 -4.972 -4.905 1.00 0.00 O ATOM 0 H TYR A 5 8.469 -2.702 0.041 1.00 0.00 H new ATOM 0 HA TYR A 5 5.706 -2.244 -0.385 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.506 -2.982 -2.032 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.416 -4.577 -1.311 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.692 -6.100 -1.952 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.402 -2.019 -3.128 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.810 -6.654 -3.415 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.518 -2.577 -4.600 1.00 0.00 H new ATOM 0 HH TYR A 5 2.175 -4.165 -5.360 1.00 0.00 H new ATOM 81 N TRP A 6 6.525 -4.887 1.318 1.00 0.00 N ATOM 82 CA TRP A 6 6.075 -5.945 2.230 1.00 0.00 C ATOM 83 C TRP A 6 5.367 -5.403 3.468 1.00 0.00 C ATOM 84 O TRP A 6 4.639 -6.124 4.139 1.00 0.00 O ATOM 85 CB TRP A 6 7.240 -6.844 2.624 1.00 0.00 C ATOM 86 CG TRP A 6 8.470 -6.101 3.044 1.00 0.00 C ATOM 87 CD1 TRP A 6 8.700 -5.471 4.233 1.00 0.00 C ATOM 88 CD2 TRP A 6 9.648 -5.921 2.259 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.946 -4.899 4.220 1.00 0.00 N ATOM 90 CE2 TRP A 6 10.548 -5.168 3.024 1.00 0.00 C ATOM 91 CE3 TRP A 6 10.025 -6.328 0.975 1.00 0.00 C ATOM 92 CZ2 TRP A 6 11.801 -4.813 2.554 1.00 0.00 C ATOM 93 CZ3 TRP A 6 11.272 -5.974 0.510 1.00 0.00 C ATOM 94 CH2 TRP A 6 12.146 -5.224 1.299 1.00 0.00 C ATOM 0 H TRP A 6 7.539 -4.847 1.215 1.00 0.00 H new ATOM 0 HA TRP A 6 5.338 -6.535 1.685 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.924 -7.493 3.441 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.488 -7.489 1.781 1.00 0.00 H new ATOM 0 HD1 TRP A 6 8.005 -5.429 5.059 1.00 0.00 H new ATOM 0 HE1 TRP A 6 10.357 -4.359 4.981 1.00 0.00 H new ATOM 0 HE3 TRP A 6 9.352 -6.908 0.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.481 -4.232 3.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 11.578 -6.281 -0.479 1.00 0.00 H new ATOM 0 HH2 TRP A 6 13.118 -4.963 0.907 1.00 0.00 H new ATOM 105 N GLU A 7 5.580 -4.136 3.761 1.00 0.00 N ATOM 106 CA GLU A 7 4.911 -3.484 4.880 1.00 0.00 C ATOM 107 C GLU A 7 3.430 -3.363 4.553 1.00 0.00 C ATOM 108 O GLU A 7 2.555 -3.545 5.403 1.00 0.00 O ATOM 109 CB GLU A 7 5.543 -2.109 5.159 1.00 0.00 C ATOM 110 CG GLU A 7 4.936 -1.325 6.318 1.00 0.00 C ATOM 111 CD GLU A 7 5.034 -2.045 7.639 1.00 0.00 C ATOM 112 OE1 GLU A 7 6.157 -2.194 8.169 1.00 0.00 O ATOM 113 OE2 GLU A 7 3.994 -2.438 8.193 1.00 0.00 O ATOM 0 H GLU A 7 6.214 -3.531 3.239 1.00 0.00 H new ATOM 0 HA GLU A 7 5.028 -4.079 5.786 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.605 -2.251 5.358 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.466 -1.504 4.255 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.439 -0.361 6.399 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.888 -1.120 6.100 1.00 0.00 H new ATOM 120 N CYS A 8 3.165 -3.119 3.313 1.00 0.00 N ATOM 121 CA CYS A 8 1.830 -3.023 2.837 1.00 0.00 C ATOM 122 C CYS A 8 1.282 -4.406 2.566 1.00 0.00 C ATOM 123 O CYS A 8 0.163 -4.725 2.950 1.00 0.00 O ATOM 124 CB CYS A 8 1.802 -2.209 1.558 1.00 0.00 C ATOM 125 SG CYS A 8 2.436 -0.513 1.708 1.00 0.00 S ATOM 0 H CYS A 8 3.877 -2.980 2.597 1.00 0.00 H new ATOM 0 HA CYS A 8 1.216 -2.533 3.593 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.385 -2.732 0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.775 -2.165 1.196 1.00 0.00 H new ATOM 130 N GLY A 9 2.091 -5.228 1.952 1.00 0.00 N ATOM 131 CA GLY A 9 1.680 -6.566 1.608 1.00 0.00 C ATOM 132 C GLY A 9 1.696 -6.771 0.111 1.00 0.00 C ATOM 133 O GLY A 9 2.673 -6.417 -0.552 1.00 0.00 O ATOM 0 H GLY A 9 3.045 -4.994 1.678 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.344 -7.288 2.084 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.678 -6.752 1.993 1.00 0.00 H new ATOM 137 N ALA A 10 0.629 -7.311 -0.430 1.00 0.00 N ATOM 138 CA ALA A 10 0.540 -7.564 -1.855 1.00 0.00 C ATOM 139 C ALA A 10 -0.444 -6.609 -2.511 1.00 0.00 C ATOM 140 O ALA A 10 -1.654 -6.734 -2.311 1.00 0.00 O ATOM 141 CB ALA A 10 0.130 -9.004 -2.107 1.00 0.00 C ATOM 0 H ALA A 10 -0.199 -7.587 0.098 1.00 0.00 H new ATOM 0 HA ALA A 10 1.522 -7.397 -2.297 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.067 -9.182 -3.181 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.871 -9.675 -1.671 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.842 -9.191 -1.650 1.00 0.00 H new ATOM 147 N PHE A 11 0.100 -5.640 -3.256 1.00 0.00 N ATOM 148 CA PHE A 11 -0.652 -4.606 -3.992 1.00 0.00 C ATOM 149 C PHE A 11 -1.644 -3.831 -3.129 1.00 0.00 C ATOM 150 O PHE A 11 -2.796 -4.252 -2.910 1.00 0.00 O ATOM 151 CB PHE A 11 -1.321 -5.148 -5.268 1.00 0.00 C ATOM 152 CG PHE A 11 -2.061 -4.093 -6.055 1.00 0.00 C ATOM 153 CD1 PHE A 11 -1.375 -3.211 -6.868 1.00 0.00 C ATOM 154 CD2 PHE A 11 -3.441 -3.980 -5.968 1.00 0.00 C ATOM 155 CE1 PHE A 11 -2.048 -2.239 -7.575 1.00 0.00 C ATOM 156 CE2 PHE A 11 -4.117 -3.013 -6.673 1.00 0.00 C ATOM 157 CZ PHE A 11 -3.419 -2.140 -7.477 1.00 0.00 C ATOM 0 H PHE A 11 1.109 -5.547 -3.370 1.00 0.00 H new ATOM 0 HA PHE A 11 0.106 -3.887 -4.302 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.559 -5.598 -5.905 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.017 -5.941 -4.995 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.301 -3.284 -6.950 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.992 -4.662 -5.337 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.501 -1.554 -8.206 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.192 -2.938 -6.597 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.946 -1.377 -8.031 1.00 0.00 H new ATOM 167 N LEU A 12 -1.194 -2.718 -2.639 1.00 0.00 N ATOM 168 CA LEU A 12 -1.997 -1.835 -1.835 1.00 0.00 C ATOM 169 C LEU A 12 -1.838 -0.434 -2.364 1.00 0.00 C ATOM 170 O LEU A 12 -0.909 -0.155 -3.142 1.00 0.00 O ATOM 171 CB LEU A 12 -1.614 -1.865 -0.325 1.00 0.00 C ATOM 172 CG LEU A 12 -2.001 -3.107 0.529 1.00 0.00 C ATOM 173 CD1 LEU A 12 -3.489 -3.378 0.490 1.00 0.00 C ATOM 174 CD2 LEU A 12 -1.223 -4.343 0.141 1.00 0.00 C ATOM 0 H LEU A 12 -0.241 -2.387 -2.787 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.031 -2.173 -1.902 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.533 -1.744 -0.258 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.063 -0.990 0.145 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.729 -2.861 1.556 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.716 -4.253 1.099 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.027 -2.514 0.882 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.798 -3.562 -0.539 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.532 -5.179 0.768 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.417 -4.582 -0.905 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.157 -4.161 0.279 1.00 0.00 H new ATOM 186 N PHE A 13 -2.730 0.413 -1.980 1.00 0.00 N ATOM 187 CA PHE A 13 -2.704 1.793 -2.343 1.00 0.00 C ATOM 188 C PHE A 13 -2.120 2.545 -1.169 1.00 0.00 C ATOM 189 O PHE A 13 -2.556 2.350 -0.038 1.00 0.00 O ATOM 190 CB PHE A 13 -4.141 2.269 -2.628 1.00 0.00 C ATOM 191 CG PHE A 13 -4.265 3.713 -3.030 1.00 0.00 C ATOM 192 CD1 PHE A 13 -4.038 4.093 -4.333 1.00 0.00 C ATOM 193 CD2 PHE A 13 -4.621 4.683 -2.105 1.00 0.00 C ATOM 194 CE1 PHE A 13 -4.157 5.409 -4.716 1.00 0.00 C ATOM 195 CE2 PHE A 13 -4.741 6.003 -2.479 1.00 0.00 C ATOM 196 CZ PHE A 13 -4.509 6.367 -3.789 1.00 0.00 C ATOM 0 H PHE A 13 -3.521 0.160 -1.388 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.106 1.963 -3.238 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.562 1.650 -3.420 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.746 2.102 -1.737 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.763 3.348 -5.065 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.806 4.400 -1.079 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.975 5.692 -5.742 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.016 6.750 -1.749 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.603 7.401 -4.088 1.00 0.00 H new ATOM 206 N CYS A 14 -1.158 3.367 -1.399 1.00 0.00 N ATOM 207 CA CYS A 14 -0.574 4.089 -0.309 1.00 0.00 C ATOM 208 C CYS A 14 -1.099 5.484 -0.234 1.00 0.00 C ATOM 209 O CYS A 14 -1.087 6.250 -1.207 1.00 0.00 O ATOM 210 CB CYS A 14 0.931 4.144 -0.377 1.00 0.00 C ATOM 211 SG CYS A 14 1.806 2.551 -0.204 1.00 0.00 S ATOM 0 H CYS A 14 -0.758 3.560 -2.317 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.857 3.536 0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.215 4.588 -1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.285 4.816 0.405 1.00 0.00 H new ATOM 216 N ILE A 15 -1.564 5.801 0.911 1.00 0.00 N ATOM 217 CA ILE A 15 -2.035 7.099 1.200 1.00 0.00 C ATOM 218 C ILE A 15 -1.374 7.607 2.455 1.00 0.00 C ATOM 219 O ILE A 15 -1.694 7.183 3.577 1.00 0.00 O ATOM 220 CB ILE A 15 -3.590 7.203 1.252 1.00 0.00 C ATOM 221 CG1 ILE A 15 -4.038 8.630 1.632 1.00 0.00 C ATOM 222 CG2 ILE A 15 -4.217 6.142 2.163 1.00 0.00 C ATOM 223 CD1 ILE A 15 -5.540 8.835 1.636 1.00 0.00 C ATOM 0 H ILE A 15 -1.630 5.150 1.694 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.753 7.747 0.370 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.960 6.997 0.248 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.648 8.868 2.622 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.589 9.337 0.934 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.301 6.258 2.164 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.959 5.149 1.796 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.838 6.264 3.178 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.766 9.865 1.914 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.938 8.632 0.642 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.998 8.156 2.356 1.00 0.00 H new ATOM 235 N GLU A 16 -0.371 8.431 2.234 1.00 0.00 N ATOM 236 CA GLU A 16 0.399 9.100 3.269 1.00 0.00 C ATOM 237 C GLU A 16 1.094 8.125 4.214 1.00 0.00 C ATOM 238 O GLU A 16 1.244 8.389 5.411 1.00 0.00 O ATOM 239 CB GLU A 16 -0.493 10.017 4.016 1.00 0.00 C ATOM 240 CG GLU A 16 -1.026 11.154 3.187 1.00 0.00 C ATOM 241 CD GLU A 16 -1.964 12.002 3.961 1.00 0.00 C ATOM 242 OE1 GLU A 16 -1.508 12.823 4.767 1.00 0.00 O ATOM 243 OE2 GLU A 16 -3.180 11.868 3.779 1.00 0.00 O ATOM 0 H GLU A 16 -0.055 8.664 1.292 1.00 0.00 H new ATOM 0 HA GLU A 16 1.195 9.666 2.785 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.332 9.447 4.416 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.051 10.425 4.868 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.196 11.763 2.828 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.534 10.757 2.308 1.00 0.00 H new ATOM 250 N GLY A 17 1.513 7.022 3.670 1.00 0.00 N ATOM 251 CA GLY A 17 2.247 6.038 4.424 1.00 0.00 C ATOM 252 C GLY A 17 1.379 4.909 4.871 1.00 0.00 C ATOM 253 O GLY A 17 1.865 3.890 5.363 1.00 0.00 O ATOM 0 H GLY A 17 1.358 6.775 2.693 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.062 5.648 3.814 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.700 6.513 5.294 1.00 0.00 H new ATOM 257 N ILE A 18 0.097 5.079 4.704 1.00 0.00 N ATOM 258 CA ILE A 18 -0.849 4.073 5.091 1.00 0.00 C ATOM 259 C ILE A 18 -1.213 3.267 3.874 1.00 0.00 C ATOM 260 O ILE A 18 -1.656 3.819 2.861 1.00 0.00 O ATOM 261 CB ILE A 18 -2.127 4.698 5.724 1.00 0.00 C ATOM 262 CG1 ILE A 18 -1.761 5.564 6.942 1.00 0.00 C ATOM 263 CG2 ILE A 18 -3.138 3.621 6.117 1.00 0.00 C ATOM 264 CD1 ILE A 18 -1.048 4.821 8.056 1.00 0.00 C ATOM 0 H ILE A 18 -0.319 5.916 4.297 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.395 3.434 5.848 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.592 5.334 4.971 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.128 6.387 6.609 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -2.673 6.006 7.344 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -4.018 4.091 6.556 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -3.431 3.057 5.232 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.687 2.946 6.844 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.830 5.510 8.872 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.685 4.016 8.422 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.116 4.402 7.676 1.00 0.00 H new ATOM 276 N CYS A 19 -0.989 1.997 3.949 1.00 0.00 N ATOM 277 CA CYS A 19 -1.291 1.112 2.867 1.00 0.00 C ATOM 278 C CYS A 19 -2.740 0.662 3.012 1.00 0.00 C ATOM 279 O CYS A 19 -3.091 -0.049 3.963 1.00 0.00 O ATOM 280 CB CYS A 19 -0.362 -0.099 2.917 1.00 0.00 C ATOM 281 SG CYS A 19 1.391 0.303 3.251 1.00 0.00 S ATOM 0 H CYS A 19 -0.589 1.538 4.767 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.149 1.619 1.912 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.718 -0.783 3.688 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.425 -0.629 1.967 1.00 0.00 H new ATOM 286 N VAL A 20 -3.577 1.119 2.137 1.00 0.00 N ATOM 287 CA VAL A 20 -4.971 0.761 2.163 1.00 0.00 C ATOM 288 C VAL A 20 -5.278 -0.114 0.965 1.00 0.00 C ATOM 289 O VAL A 20 -4.561 -0.062 -0.038 1.00 0.00 O ATOM 290 CB VAL A 20 -5.911 2.016 2.168 1.00 0.00 C ATOM 291 CG1 VAL A 20 -5.642 2.889 3.373 1.00 0.00 C ATOM 292 CG2 VAL A 20 -5.779 2.829 0.885 1.00 0.00 C ATOM 0 H VAL A 20 -3.319 1.753 1.380 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.162 0.219 3.089 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.935 1.648 2.225 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.307 3.752 3.353 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.818 2.317 4.284 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.606 3.228 3.353 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.447 3.689 0.929 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.750 3.173 0.777 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -6.045 2.206 0.031 1.00 0.00 H new ATOM 302 N PRO A 21 -6.275 -0.975 1.057 1.00 0.00 N ATOM 303 CA PRO A 21 -6.686 -1.769 -0.078 1.00 0.00 C ATOM 304 C PRO A 21 -7.381 -0.886 -1.103 1.00 0.00 C ATOM 305 O PRO A 21 -8.258 -0.083 -0.753 1.00 0.00 O ATOM 306 CB PRO A 21 -7.647 -2.786 0.516 1.00 0.00 C ATOM 307 CG PRO A 21 -8.168 -2.153 1.762 1.00 0.00 C ATOM 308 CD PRO A 21 -7.072 -1.263 2.267 1.00 0.00 C ATOM 0 HA PRO A 21 -5.854 -2.245 -0.597 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.456 -3.014 -0.177 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.140 -3.726 0.734 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.073 -1.580 1.559 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.429 -2.909 2.503 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.469 -0.351 2.712 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.474 -1.758 3.033 1.00 0.00 H new