USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 173 hydrogens (2 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 1 ALA N :NH3+ -115:sc= 0.151 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0.844 USER MOD Single : A 22 MET CE :methyl 163:sc= -0.11 (180deg=-0.605) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 6.605 7.448 -0.880 1.00 0.00 N ATOM 2 CA ALA A 1 6.374 6.228 -1.644 1.00 0.00 C ATOM 3 C ALA A 1 6.313 5.057 -0.690 1.00 0.00 C ATOM 4 O ALA A 1 6.742 5.181 0.462 1.00 0.00 O ATOM 5 CB ALA A 1 7.484 6.021 -2.657 1.00 0.00 C ATOM 0 H1 ALA A 1 5.778 8.073 -0.965 1.00 0.00 H new ATOM 0 H2 ALA A 1 6.756 7.208 0.121 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.446 7.935 -1.250 1.00 0.00 H new ATOM 0 HA ALA A 1 5.431 6.310 -2.185 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.297 5.106 -3.219 1.00 0.00 H new ATOM 0 HB2 ALA A 1 7.514 6.868 -3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 1 8.439 5.939 -2.138 1.00 0.00 H new ATOM 13 N CYS A 2 5.793 3.936 -1.142 1.00 0.00 N ATOM 14 CA CYS A 2 5.723 2.744 -0.313 1.00 0.00 C ATOM 15 C CYS A 2 7.110 2.141 -0.235 1.00 0.00 C ATOM 16 O CYS A 2 7.767 1.964 -1.264 1.00 0.00 O ATOM 17 CB CYS A 2 4.772 1.728 -0.937 1.00 0.00 C ATOM 18 SG CYS A 2 3.131 2.400 -1.365 1.00 0.00 S ATOM 0 H CYS A 2 5.411 3.821 -2.081 1.00 0.00 H new ATOM 0 HA CYS A 2 5.359 3.006 0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.232 1.323 -1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.642 0.897 -0.244 1.00 0.00 H new ATOM 23 N LYS A 3 7.579 1.854 0.954 1.00 0.00 N ATOM 24 CA LYS A 3 8.913 1.299 1.086 1.00 0.00 C ATOM 25 C LYS A 3 8.837 -0.193 1.199 1.00 0.00 C ATOM 26 O LYS A 3 9.395 -0.923 0.376 1.00 0.00 O ATOM 27 CB LYS A 3 9.663 1.889 2.294 1.00 0.00 C ATOM 28 CG LYS A 3 9.908 3.395 2.220 1.00 0.00 C ATOM 29 CD LYS A 3 10.684 3.797 0.965 1.00 0.00 C ATOM 30 CE LYS A 3 12.071 3.156 0.898 1.00 0.00 C ATOM 31 NZ LYS A 3 12.764 3.493 -0.366 1.00 0.00 N ATOM 0 H LYS A 3 7.074 1.990 1.830 1.00 0.00 H new ATOM 0 HA LYS A 3 9.475 1.567 0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.095 1.671 3.199 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.623 1.383 2.391 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.951 3.917 2.236 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.460 3.715 3.104 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.113 3.510 0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.788 4.882 0.939 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.670 3.493 1.744 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.977 2.074 0.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.701 3.043 -0.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.203 3.149 -1.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.875 4.525 -0.437 1.00 0.00 H new ATOM 45 N GLU A 4 8.101 -0.651 2.162 1.00 0.00 N ATOM 46 CA GLU A 4 7.939 -2.038 2.350 1.00 0.00 C ATOM 47 C GLU A 4 6.616 -2.432 1.761 1.00 0.00 C ATOM 48 O GLU A 4 5.553 -2.244 2.365 1.00 0.00 O ATOM 49 CB GLU A 4 7.991 -2.414 3.807 1.00 0.00 C ATOM 50 CG GLU A 4 9.193 -1.866 4.575 1.00 0.00 C ATOM 51 CD GLU A 4 10.529 -2.303 4.031 1.00 0.00 C ATOM 52 OE1 GLU A 4 11.064 -3.350 4.479 1.00 0.00 O ATOM 53 OE2 GLU A 4 11.105 -1.599 3.196 1.00 0.00 O ATOM 0 H GLU A 4 7.601 -0.067 2.833 1.00 0.00 H new ATOM 0 HA GLU A 4 8.756 -2.565 1.857 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.080 -2.062 4.290 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.994 -3.501 3.886 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.149 -0.777 4.566 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.118 -2.180 5.616 1.00 0.00 H new ATOM 60 N TYR A 5 6.690 -2.919 0.576 1.00 0.00 N ATOM 61 CA TYR A 5 5.532 -3.322 -0.212 1.00 0.00 C ATOM 62 C TYR A 5 4.833 -4.481 0.492 1.00 0.00 C ATOM 63 O TYR A 5 3.657 -4.421 0.834 1.00 0.00 O ATOM 64 CB TYR A 5 6.043 -3.738 -1.596 1.00 0.00 C ATOM 65 CG TYR A 5 4.998 -4.080 -2.624 1.00 0.00 C ATOM 66 CD1 TYR A 5 4.298 -3.080 -3.277 1.00 0.00 C ATOM 67 CD2 TYR A 5 4.749 -5.398 -2.982 1.00 0.00 C ATOM 68 CE1 TYR A 5 3.387 -3.378 -4.256 1.00 0.00 C ATOM 69 CE2 TYR A 5 3.829 -5.705 -3.955 1.00 0.00 C ATOM 70 CZ TYR A 5 3.154 -4.692 -4.591 1.00 0.00 C ATOM 71 OH TYR A 5 2.262 -4.986 -5.587 1.00 0.00 O ATOM 0 H TYR A 5 7.577 -3.062 0.092 1.00 0.00 H new ATOM 0 HA TYR A 5 4.812 -2.511 -0.319 1.00 0.00 H new ATOM 0 HB2 TYR A 5 6.657 -2.928 -1.990 1.00 0.00 H new ATOM 0 HB3 TYR A 5 6.696 -4.602 -1.473 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.473 -2.048 -3.010 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.287 -6.194 -2.488 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.855 -2.586 -4.762 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.638 -6.735 -4.218 1.00 0.00 H new ATOM 0 HH TYR A 5 2.211 -5.958 -5.704 1.00 0.00 H new ATOM 81 N TRP A 6 5.628 -5.461 0.788 1.00 0.00 N ATOM 82 CA TRP A 6 5.260 -6.704 1.472 1.00 0.00 C ATOM 83 C TRP A 6 4.620 -6.471 2.852 1.00 0.00 C ATOM 84 O TRP A 6 3.849 -7.304 3.338 1.00 0.00 O ATOM 85 CB TRP A 6 6.526 -7.564 1.602 1.00 0.00 C ATOM 86 CG TRP A 6 7.726 -6.755 2.028 1.00 0.00 C ATOM 87 CD1 TRP A 6 8.144 -6.489 3.296 1.00 0.00 C ATOM 88 CD2 TRP A 6 8.641 -6.072 1.156 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.256 -5.681 3.258 1.00 0.00 N ATOM 90 CE2 TRP A 6 9.578 -5.422 1.959 1.00 0.00 C ATOM 91 CE3 TRP A 6 8.750 -5.958 -0.234 1.00 0.00 C ATOM 92 CZ2 TRP A 6 10.606 -4.665 1.428 1.00 0.00 C ATOM 93 CZ3 TRP A 6 9.772 -5.208 -0.760 1.00 0.00 C ATOM 94 CH2 TRP A 6 10.688 -4.571 0.070 1.00 0.00 C ATOM 0 H TRP A 6 6.620 -5.432 0.552 1.00 0.00 H new ATOM 0 HA TRP A 6 4.499 -7.211 0.878 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.350 -8.358 2.327 1.00 0.00 H new ATOM 0 HB3 TRP A 6 6.735 -8.045 0.647 1.00 0.00 H new ATOM 0 HD1 TRP A 6 7.673 -6.857 4.196 1.00 0.00 H new ATOM 0 HE1 TRP A 6 9.760 -5.331 4.073 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.042 -6.452 -0.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 11.319 -4.165 2.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 9.866 -5.111 -1.832 1.00 0.00 H new ATOM 0 HH2 TRP A 6 11.483 -3.988 -0.371 1.00 0.00 H new ATOM 105 N GLU A 7 4.930 -5.342 3.464 1.00 0.00 N ATOM 106 CA GLU A 7 4.400 -5.000 4.783 1.00 0.00 C ATOM 107 C GLU A 7 2.909 -4.684 4.666 1.00 0.00 C ATOM 108 O GLU A 7 2.109 -4.932 5.573 1.00 0.00 O ATOM 109 CB GLU A 7 5.153 -3.789 5.342 1.00 0.00 C ATOM 110 CG GLU A 7 4.835 -3.458 6.785 1.00 0.00 C ATOM 111 CD GLU A 7 5.452 -2.159 7.238 1.00 0.00 C ATOM 112 OE1 GLU A 7 6.671 -2.110 7.493 1.00 0.00 O ATOM 113 OE2 GLU A 7 4.708 -1.157 7.387 1.00 0.00 O ATOM 0 H GLU A 7 5.552 -4.637 3.068 1.00 0.00 H new ATOM 0 HA GLU A 7 4.534 -5.843 5.461 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.224 -3.971 5.253 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.925 -2.920 4.725 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.754 -3.404 6.910 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.190 -4.266 7.425 1.00 0.00 H new ATOM 120 N CYS A 8 2.555 -4.176 3.535 1.00 0.00 N ATOM 121 CA CYS A 8 1.219 -3.784 3.256 1.00 0.00 C ATOM 122 C CYS A 8 0.497 -4.866 2.479 1.00 0.00 C ATOM 123 O CYS A 8 -0.652 -5.187 2.762 1.00 0.00 O ATOM 124 CB CYS A 8 1.254 -2.494 2.485 1.00 0.00 C ATOM 125 SG CYS A 8 2.131 -1.151 3.351 1.00 0.00 S ATOM 0 H CYS A 8 3.202 -4.019 2.762 1.00 0.00 H new ATOM 0 HA CYS A 8 0.672 -3.636 4.187 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.734 -2.669 1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.232 -2.176 2.279 1.00 0.00 H new ATOM 130 N GLY A 9 1.177 -5.434 1.524 1.00 0.00 N ATOM 131 CA GLY A 9 0.617 -6.487 0.725 1.00 0.00 C ATOM 132 C GLY A 9 0.814 -6.221 -0.741 1.00 0.00 C ATOM 133 O GLY A 9 1.470 -5.242 -1.116 1.00 0.00 O ATOM 0 H GLY A 9 2.134 -5.181 1.277 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.083 -7.436 0.991 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.447 -6.583 0.940 1.00 0.00 H new ATOM 137 N ALA A 10 0.229 -7.042 -1.563 1.00 0.00 N ATOM 138 CA ALA A 10 0.373 -6.918 -2.987 1.00 0.00 C ATOM 139 C ALA A 10 -0.662 -5.966 -3.555 1.00 0.00 C ATOM 140 O ALA A 10 -1.851 -6.059 -3.230 1.00 0.00 O ATOM 141 CB ALA A 10 0.268 -8.275 -3.653 1.00 0.00 C ATOM 0 H ALA A 10 -0.363 -7.818 -1.266 1.00 0.00 H new ATOM 0 HA ALA A 10 1.361 -6.507 -3.193 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.379 -8.161 -4.731 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.054 -8.928 -3.274 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.705 -8.714 -3.433 1.00 0.00 H new ATOM 147 N PHE A 11 -0.191 -5.058 -4.401 1.00 0.00 N ATOM 148 CA PHE A 11 -0.998 -4.040 -5.087 1.00 0.00 C ATOM 149 C PHE A 11 -1.522 -2.984 -4.125 1.00 0.00 C ATOM 150 O PHE A 11 -2.503 -2.286 -4.402 1.00 0.00 O ATOM 151 CB PHE A 11 -2.122 -4.668 -5.940 1.00 0.00 C ATOM 152 CG PHE A 11 -1.600 -5.554 -7.045 1.00 0.00 C ATOM 153 CD1 PHE A 11 -1.457 -6.922 -6.854 1.00 0.00 C ATOM 154 CD2 PHE A 11 -1.235 -5.015 -8.264 1.00 0.00 C ATOM 155 CE1 PHE A 11 -0.960 -7.728 -7.856 1.00 0.00 C ATOM 156 CE2 PHE A 11 -0.741 -5.817 -9.270 1.00 0.00 C ATOM 157 CZ PHE A 11 -0.603 -7.176 -9.068 1.00 0.00 C ATOM 0 H PHE A 11 0.799 -5.003 -4.641 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.334 -3.525 -5.781 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.778 -5.251 -5.294 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.728 -3.873 -6.375 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.739 -7.360 -5.908 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.338 -3.953 -8.430 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.850 -8.790 -7.692 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.461 -5.382 -10.218 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.217 -7.804 -9.857 1.00 0.00 H new ATOM 167 N LEU A 12 -0.836 -2.839 -3.018 1.00 0.00 N ATOM 168 CA LEU A 12 -1.167 -1.824 -2.054 1.00 0.00 C ATOM 169 C LEU A 12 -0.557 -0.510 -2.442 1.00 0.00 C ATOM 170 O LEU A 12 0.666 -0.384 -2.561 1.00 0.00 O ATOM 171 CB LEU A 12 -0.731 -2.195 -0.630 1.00 0.00 C ATOM 172 CG LEU A 12 -1.744 -2.942 0.255 1.00 0.00 C ATOM 173 CD1 LEU A 12 -2.987 -2.101 0.484 1.00 0.00 C ATOM 174 CD2 LEU A 12 -2.114 -4.285 -0.332 1.00 0.00 C ATOM 0 H LEU A 12 -0.037 -3.419 -2.763 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.254 -1.740 -2.053 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.167 -2.808 -0.703 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.449 -1.277 -0.115 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.264 -3.121 1.217 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.688 -2.651 1.112 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.710 -1.170 0.978 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.457 -1.878 -0.474 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.831 -4.782 0.321 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.559 -4.142 -1.317 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.219 -4.901 -0.424 1.00 0.00 H new ATOM 186 N PHE A 13 -1.399 0.445 -2.672 1.00 0.00 N ATOM 187 CA PHE A 13 -0.963 1.771 -2.960 1.00 0.00 C ATOM 188 C PHE A 13 -0.998 2.563 -1.693 1.00 0.00 C ATOM 189 O PHE A 13 -1.848 2.318 -0.811 1.00 0.00 O ATOM 190 CB PHE A 13 -1.829 2.430 -4.038 1.00 0.00 C ATOM 191 CG PHE A 13 -1.672 1.817 -5.400 1.00 0.00 C ATOM 192 CD1 PHE A 13 -0.710 2.296 -6.275 1.00 0.00 C ATOM 193 CD2 PHE A 13 -2.479 0.770 -5.810 1.00 0.00 C ATOM 194 CE1 PHE A 13 -0.558 1.742 -7.526 1.00 0.00 C ATOM 195 CE2 PHE A 13 -2.333 0.211 -7.061 1.00 0.00 C ATOM 196 CZ PHE A 13 -1.371 0.696 -7.921 1.00 0.00 C ATOM 0 H PHE A 13 -2.412 0.326 -2.665 1.00 0.00 H new ATOM 0 HA PHE A 13 0.053 1.737 -3.353 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.875 2.366 -3.739 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.578 3.489 -4.095 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.072 3.113 -5.972 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.234 0.386 -5.140 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.196 2.124 -8.198 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.971 -0.605 -7.367 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.253 0.260 -8.902 1.00 0.00 H new ATOM 206 N CYS A 14 -0.102 3.471 -1.570 1.00 0.00 N ATOM 207 CA CYS A 14 -0.039 4.261 -0.399 1.00 0.00 C ATOM 208 C CYS A 14 -0.669 5.599 -0.664 1.00 0.00 C ATOM 209 O CYS A 14 -0.540 6.165 -1.758 1.00 0.00 O ATOM 210 CB CYS A 14 1.405 4.442 0.068 1.00 0.00 C ATOM 211 SG CYS A 14 2.310 2.903 0.417 1.00 0.00 S ATOM 0 H CYS A 14 0.604 3.686 -2.274 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.585 3.750 0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.949 4.998 -0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.404 5.055 0.969 1.00 0.00 H new ATOM 216 N ILE A 15 -1.378 6.067 0.306 1.00 0.00 N ATOM 217 CA ILE A 15 -1.992 7.336 0.297 1.00 0.00 C ATOM 218 C ILE A 15 -1.540 8.018 1.553 1.00 0.00 C ATOM 219 O ILE A 15 -1.830 7.560 2.676 1.00 0.00 O ATOM 220 CB ILE A 15 -3.552 7.264 0.192 1.00 0.00 C ATOM 221 CG1 ILE A 15 -4.188 8.660 0.377 1.00 0.00 C ATOM 222 CG2 ILE A 15 -4.147 6.232 1.144 1.00 0.00 C ATOM 223 CD1 ILE A 15 -5.703 8.681 0.282 1.00 0.00 C ATOM 0 H ILE A 15 -1.549 5.544 1.165 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.696 7.896 -0.590 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.794 6.925 -0.815 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.892 9.054 1.350 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.780 9.334 -0.377 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.231 6.219 1.035 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.746 5.246 0.908 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.889 6.493 2.170 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.062 9.700 0.424 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.011 8.321 -0.700 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.125 8.037 1.053 1.00 0.00 H new ATOM 235 N GLU A 16 -0.711 9.012 1.349 1.00 0.00 N ATOM 236 CA GLU A 16 -0.083 9.797 2.377 1.00 0.00 C ATOM 237 C GLU A 16 0.980 8.939 3.103 1.00 0.00 C ATOM 238 O GLU A 16 1.432 9.246 4.209 1.00 0.00 O ATOM 239 CB GLU A 16 -1.130 10.341 3.329 1.00 0.00 C ATOM 240 CG GLU A 16 -0.633 11.461 4.150 1.00 0.00 C ATOM 241 CD GLU A 16 -1.655 11.952 5.121 1.00 0.00 C ATOM 242 OE1 GLU A 16 -2.425 12.872 4.769 1.00 0.00 O ATOM 243 OE2 GLU A 16 -1.728 11.427 6.254 1.00 0.00 O ATOM 0 H GLU A 16 -0.444 9.309 0.410 1.00 0.00 H new ATOM 0 HA GLU A 16 0.426 10.654 1.935 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.996 10.673 2.757 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.469 9.539 3.985 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.257 11.143 4.693 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.332 12.281 3.498 1.00 0.00 H new ATOM 250 N GLY A 17 1.388 7.875 2.432 1.00 0.00 N ATOM 251 CA GLY A 17 2.381 6.956 2.963 1.00 0.00 C ATOM 252 C GLY A 17 1.750 5.697 3.527 1.00 0.00 C ATOM 253 O GLY A 17 2.393 4.647 3.631 1.00 0.00 O ATOM 0 H GLY A 17 1.041 7.624 1.506 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.083 6.687 2.174 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.955 7.455 3.744 1.00 0.00 H new ATOM 257 N ILE A 18 0.487 5.789 3.847 1.00 0.00 N ATOM 258 CA ILE A 18 -0.238 4.690 4.445 1.00 0.00 C ATOM 259 C ILE A 18 -0.844 3.818 3.359 1.00 0.00 C ATOM 260 O ILE A 18 -1.506 4.326 2.450 1.00 0.00 O ATOM 261 CB ILE A 18 -1.363 5.221 5.373 1.00 0.00 C ATOM 262 CG1 ILE A 18 -0.760 6.141 6.443 1.00 0.00 C ATOM 263 CG2 ILE A 18 -2.130 4.066 6.023 1.00 0.00 C ATOM 264 CD1 ILE A 18 -1.773 6.786 7.353 1.00 0.00 C ATOM 0 H ILE A 18 -0.073 6.629 3.702 1.00 0.00 H new ATOM 0 HA ILE A 18 0.459 4.099 5.039 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.071 5.791 4.772 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.061 5.564 7.049 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.183 6.923 5.949 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -2.912 4.466 6.668 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.581 3.446 5.248 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.444 3.462 6.617 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.260 7.419 8.078 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -2.458 7.393 6.762 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.334 6.013 7.879 1.00 0.00 H new ATOM 276 N CYS A 19 -0.589 2.531 3.425 1.00 0.00 N ATOM 277 CA CYS A 19 -1.156 1.599 2.473 1.00 0.00 C ATOM 278 C CYS A 19 -2.557 1.272 2.923 1.00 0.00 C ATOM 279 O CYS A 19 -2.737 0.619 3.944 1.00 0.00 O ATOM 280 CB CYS A 19 -0.355 0.302 2.448 1.00 0.00 C ATOM 281 SG CYS A 19 1.452 0.519 2.443 1.00 0.00 S ATOM 0 H CYS A 19 0.010 2.103 4.131 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.143 2.047 1.480 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.632 -0.296 3.316 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.641 -0.268 1.564 1.00 0.00 H new ATOM 286 N VAL A 20 -3.531 1.738 2.211 1.00 0.00 N ATOM 287 CA VAL A 20 -4.899 1.476 2.580 1.00 0.00 C ATOM 288 C VAL A 20 -5.448 0.366 1.704 1.00 0.00 C ATOM 289 O VAL A 20 -5.318 0.439 0.475 1.00 0.00 O ATOM 290 CB VAL A 20 -5.787 2.757 2.481 1.00 0.00 C ATOM 291 CG1 VAL A 20 -7.250 2.443 2.781 1.00 0.00 C ATOM 292 CG2 VAL A 20 -5.284 3.814 3.455 1.00 0.00 C ATOM 0 H VAL A 20 -3.413 2.303 1.370 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.921 1.162 3.623 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.719 3.133 1.460 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -7.841 3.355 2.704 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.619 1.710 2.064 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.336 2.039 3.790 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.908 4.704 3.380 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.330 3.423 4.472 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.253 4.072 3.212 1.00 0.00 H new ATOM 302 N PRO A 21 -5.997 -0.710 2.329 1.00 0.00 N ATOM 303 CA PRO A 21 -6.601 -1.837 1.613 1.00 0.00 C ATOM 304 C PRO A 21 -7.612 -1.359 0.597 1.00 0.00 C ATOM 305 O PRO A 21 -8.485 -0.528 0.905 1.00 0.00 O ATOM 306 CB PRO A 21 -7.300 -2.632 2.717 1.00 0.00 C ATOM 307 CG PRO A 21 -6.514 -2.334 3.937 1.00 0.00 C ATOM 308 CD PRO A 21 -6.052 -0.911 3.791 1.00 0.00 C ATOM 0 HA PRO A 21 -5.865 -2.420 1.059 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.340 -2.326 2.830 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.304 -3.700 2.497 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.122 -2.457 4.833 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.666 -3.012 4.031 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.744 -0.215 4.265 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -5.077 -0.757 4.254 1.00 0.00 H new ATOM 316 N MET A 22 -7.500 -1.851 -0.600 1.00 0.00 N ATOM 317 CA MET A 22 -8.333 -1.415 -1.634 1.00 0.00 C ATOM 318 C MET A 22 -8.972 -2.604 -2.312 1.00 0.00 C ATOM 319 O MET A 22 -8.459 -3.723 -2.223 1.00 0.00 O ATOM 320 CB MET A 22 -7.553 -0.562 -2.622 1.00 0.00 C ATOM 321 CG MET A 22 -8.424 0.337 -3.467 1.00 0.00 C ATOM 322 SD MET A 22 -9.428 1.447 -2.451 1.00 0.00 S ATOM 323 CE MET A 22 -8.151 2.360 -1.569 1.00 0.00 C ATOM 0 H MET A 22 -6.823 -2.565 -0.868 1.00 0.00 H new ATOM 0 HA MET A 22 -9.126 -0.793 -1.219 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.837 0.051 -2.074 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.977 -1.215 -3.277 1.00 0.00 H new ATOM 0 HG2 MET A 22 -7.797 0.925 -4.137 1.00 0.00 H new ATOM 0 HG3 MET A 22 -9.076 -0.272 -4.093 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.581 3.266 -1.142 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.746 1.739 -0.770 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.352 2.628 -2.260 1.00 0.00 H new ATOM 333 N ILE A 23 -10.083 -2.373 -2.945 1.00 0.00 N ATOM 334 CA ILE A 23 -10.807 -3.400 -3.623 1.00 0.00 C ATOM 335 C ILE A 23 -10.928 -3.116 -5.138 1.00 0.00 C ATOM 336 O ILE A 23 -10.376 -3.845 -5.959 1.00 0.00 O ATOM 337 CB ILE A 23 -12.184 -3.667 -2.937 1.00 0.00 C ATOM 338 CG1 ILE A 23 -13.019 -4.695 -3.713 1.00 0.00 C ATOM 339 CG2 ILE A 23 -12.963 -2.377 -2.648 1.00 0.00 C ATOM 340 CD1 ILE A 23 -14.345 -5.034 -3.070 1.00 0.00 C ATOM 0 H ILE A 23 -10.516 -1.451 -3.004 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.235 -4.324 -3.540 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.966 -4.107 -1.964 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -13.203 -4.313 -4.717 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.437 -5.610 -3.822 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -13.912 -2.624 -2.171 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -12.378 -1.740 -1.985 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -13.153 -1.850 -3.583 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.870 -5.767 -3.683 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -14.172 -5.449 -2.077 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -14.950 -4.131 -2.986 1.00 0.00 H new HETATM 352 N NH2 A 24 -11.644 -2.079 -5.507 1.00 0.00 N TER 355 NH2 A 24