USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 142 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 Set 1.1: A 10 ASN :FLIP amide:sc= -0.339 F(o=-2.4,f=-0.33) USER MOD Set 1.2: A 17 THR OG1 : rot 171:sc= 0.00546 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.298 USER MOD ----------------------------------------------------------------- ATOM 15 N TRP A 2 5.914 -0.631 3.527 1.00 0.00 N ATOM 16 CA TRP A 2 4.967 0.472 3.428 1.00 0.00 C ATOM 17 C TRP A 2 4.106 0.324 2.178 1.00 0.00 C ATOM 18 O TRP A 2 4.622 0.093 1.084 1.00 0.00 O ATOM 19 CB TRP A 2 5.719 1.802 3.380 1.00 0.00 C ATOM 20 CG TRP A 2 4.737 2.929 3.347 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.226 3.550 4.434 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.140 3.576 2.186 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.353 4.538 4.015 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.266 4.594 2.638 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.270 3.382 0.799 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.547 5.390 1.745 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.548 4.182 -0.102 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.688 5.183 0.371 1.00 0.00 C ATOM 0 HA TRP A 2 4.320 0.454 4.305 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.368 1.897 4.251 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.360 1.838 2.499 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.461 3.313 5.461 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.837 5.150 4.646 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.929 2.613 0.424 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.886 6.161 2.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.656 4.025 -1.165 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.135 5.794 -0.327 1.00 0.00 H new ATOM 39 N CYS A 3 2.792 0.454 2.351 1.00 0.00 N ATOM 40 CA CYS A 3 1.861 0.330 1.234 1.00 0.00 C ATOM 41 C CYS A 3 1.063 1.614 1.065 1.00 0.00 C ATOM 42 O CYS A 3 0.859 2.362 2.021 1.00 0.00 O ATOM 43 CB CYS A 3 0.914 -0.848 1.476 1.00 0.00 C ATOM 44 SG CYS A 3 1.873 -2.380 1.588 1.00 0.00 S ATOM 0 H CYS A 3 2.350 0.644 3.251 1.00 0.00 H new ATOM 0 HA CYS A 3 2.429 0.151 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.349 -0.692 2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.189 -0.918 0.665 1.00 0.00 H new ATOM 49 N GLN A 4 0.616 1.870 -0.161 1.00 0.00 N ATOM 50 CA GLN A 4 -0.154 3.073 -0.446 1.00 0.00 C ATOM 51 C GLN A 4 -1.642 2.827 -0.198 1.00 0.00 C ATOM 52 O GLN A 4 -2.060 1.689 0.014 1.00 0.00 O ATOM 53 CB GLN A 4 0.055 3.502 -1.903 1.00 0.00 C ATOM 54 CG GLN A 4 1.077 2.583 -2.577 1.00 0.00 C ATOM 55 CD GLN A 4 1.379 3.081 -3.986 1.00 0.00 C ATOM 56 OE1 GLN A 4 1.675 4.260 -4.179 1.00 0.00 O ATOM 57 NE2 GLN A 4 1.332 2.245 -4.987 1.00 0.00 N ATOM 0 H GLN A 4 0.773 1.265 -0.967 1.00 0.00 H new ATOM 0 HA GLN A 4 0.192 3.865 0.218 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.892 3.464 -2.442 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.402 4.535 -1.941 1.00 0.00 H new ATOM 0 HG2 GLN A 4 1.994 2.553 -1.989 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.691 1.564 -2.618 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.086 1.268 -4.825 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.541 2.568 -5.932 1.00 0.00 H new ATOM 66 N PRO A 5 -2.453 3.857 -0.227 1.00 0.00 N ATOM 67 CA PRO A 5 -3.921 3.712 -0.007 1.00 0.00 C ATOM 68 C PRO A 5 -4.559 2.780 -1.031 1.00 0.00 C ATOM 69 O PRO A 5 -4.237 2.830 -2.217 1.00 0.00 O ATOM 70 CB PRO A 5 -4.475 5.125 -0.189 1.00 0.00 C ATOM 71 CG PRO A 5 -3.312 6.045 -0.042 1.00 0.00 C ATOM 72 CD PRO A 5 -2.073 5.260 -0.468 1.00 0.00 C ATOM 0 HA PRO A 5 -4.133 3.284 0.973 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.941 5.238 -1.168 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.241 5.343 0.555 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.440 6.932 -0.662 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.218 6.387 0.989 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.828 5.435 -1.516 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.198 5.544 0.116 1.00 0.00 H new ATOM 80 N GLY A 6 -5.476 1.947 -0.566 1.00 0.00 N ATOM 81 CA GLY A 6 -6.173 1.019 -1.450 1.00 0.00 C ATOM 82 C GLY A 6 -5.335 -0.228 -1.723 1.00 0.00 C ATOM 83 O GLY A 6 -5.766 -1.127 -2.447 1.00 0.00 O ATOM 0 H GLY A 6 -5.756 1.892 0.413 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.123 0.729 -1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.405 1.516 -2.392 1.00 0.00 H new ATOM 87 N TYR A 7 -4.141 -0.276 -1.136 1.00 0.00 N ATOM 88 CA TYR A 7 -3.250 -1.419 -1.314 1.00 0.00 C ATOM 89 C TYR A 7 -2.903 -2.037 0.032 1.00 0.00 C ATOM 90 O TYR A 7 -3.111 -1.429 1.081 1.00 0.00 O ATOM 91 CB TYR A 7 -1.958 -0.996 -2.020 1.00 0.00 C ATOM 92 CG TYR A 7 -2.218 -0.842 -3.499 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.052 0.178 -3.970 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.627 -1.735 -4.401 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.296 0.307 -5.342 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.870 -1.607 -5.773 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.705 -0.586 -6.244 1.00 0.00 C ATOM 98 OH TYR A 7 -2.945 -0.460 -7.598 1.00 0.00 O ATOM 0 H TYR A 7 -3.770 0.460 -0.536 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.770 -2.154 -1.929 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.595 -0.056 -1.604 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.179 -1.740 -1.853 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.508 0.867 -3.274 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.984 -2.523 -4.038 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.940 1.095 -5.705 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.414 -2.296 -6.469 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.458 -1.159 -8.083 1.00 0.00 H new ATOM 108 N ALA A 8 -2.367 -3.245 -0.011 1.00 0.00 N ATOM 109 CA ALA A 8 -1.976 -3.945 1.201 1.00 0.00 C ATOM 110 C ALA A 8 -0.717 -4.760 0.938 1.00 0.00 C ATOM 111 O ALA A 8 -0.570 -5.371 -0.121 1.00 0.00 O ATOM 112 CB ALA A 8 -3.103 -4.870 1.667 1.00 0.00 C ATOM 0 H ALA A 8 -2.192 -3.762 -0.873 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.777 -3.212 1.983 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.796 -5.388 2.576 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.997 -4.281 1.869 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.319 -5.601 0.888 1.00 0.00 H new ATOM 118 N TYR A 9 0.194 -4.761 1.900 1.00 0.00 N ATOM 119 CA TYR A 9 1.438 -5.498 1.743 1.00 0.00 C ATOM 120 C TYR A 9 1.159 -6.939 1.349 1.00 0.00 C ATOM 121 O TYR A 9 0.236 -7.571 1.867 1.00 0.00 O ATOM 122 CB TYR A 9 2.255 -5.458 3.035 1.00 0.00 C ATOM 123 CG TYR A 9 3.504 -6.312 2.892 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.328 -6.190 1.767 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.834 -7.218 3.906 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.483 -6.973 1.656 1.00 0.00 C ATOM 127 CE2 TYR A 9 4.988 -8.003 3.795 1.00 0.00 C ATOM 128 CZ TYR A 9 5.813 -7.880 2.671 1.00 0.00 C ATOM 129 OH TYR A 9 6.950 -8.653 2.562 1.00 0.00 O ATOM 0 H TYR A 9 0.097 -4.266 2.787 1.00 0.00 H new ATOM 0 HA TYR A 9 2.015 -5.023 0.950 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.533 -4.430 3.266 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.651 -5.820 3.867 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.072 -5.491 0.984 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.199 -7.312 4.774 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.119 -6.878 0.788 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.242 -8.704 4.577 1.00 0.00 H new ATOM 0 HH TYR A 9 7.032 -9.227 3.352 1.00 0.00 H new ATOM 139 N ASN A 10 1.952 -7.441 0.411 1.00 0.00 N ATOM 140 CA ASN A 10 1.786 -8.801 -0.078 1.00 0.00 C ATOM 141 C ASN A 10 3.057 -9.627 0.194 1.00 0.00 C ATOM 142 O ASN A 10 3.956 -9.696 -0.646 1.00 0.00 O ATOM 143 CB ASN A 10 1.498 -8.760 -1.578 1.00 0.00 C ATOM 144 CG ASN A 10 0.558 -9.904 -1.948 1.00 0.00 C ATOM 145 OD1 ASN A 10 1.057 -11.044 -2.341 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.661 -9.759 -1.864 1.00 0.00 N flip ATOM 0 H ASN A 10 2.716 -6.926 -0.026 1.00 0.00 H new ATOM 0 HA ASN A 10 0.953 -9.273 0.442 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.048 -7.804 -1.847 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.428 -8.843 -2.140 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.048 -8.867 -1.557 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.284 -10.531 -2.102 1.00 0.00 H new ATOM 153 N PRO A 11 3.152 -10.239 1.350 1.00 0.00 N ATOM 154 CA PRO A 11 4.334 -11.061 1.736 1.00 0.00 C ATOM 155 C PRO A 11 4.469 -12.313 0.874 1.00 0.00 C ATOM 156 O PRO A 11 5.378 -13.119 1.078 1.00 0.00 O ATOM 157 CB PRO A 11 4.090 -11.451 3.197 1.00 0.00 C ATOM 158 CG PRO A 11 2.893 -10.682 3.659 1.00 0.00 C ATOM 159 CD PRO A 11 2.144 -10.211 2.415 1.00 0.00 C ATOM 0 HA PRO A 11 5.259 -10.501 1.597 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.918 -12.524 3.287 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.960 -11.216 3.810 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.251 -11.307 4.279 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.196 -9.831 4.270 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.304 -10.867 2.185 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.738 -9.209 2.551 1.00 0.00 H new ATOM 167 N VAL A 12 3.553 -12.480 -0.077 1.00 0.00 N ATOM 168 CA VAL A 12 3.577 -13.650 -0.949 1.00 0.00 C ATOM 169 C VAL A 12 4.124 -13.278 -2.318 1.00 0.00 C ATOM 170 O VAL A 12 4.563 -14.138 -3.082 1.00 0.00 O ATOM 171 CB VAL A 12 2.170 -14.232 -1.092 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.253 -15.596 -1.777 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.546 -14.393 0.296 1.00 0.00 C ATOM 0 H VAL A 12 2.792 -11.826 -0.262 1.00 0.00 H new ATOM 0 HA VAL A 12 4.228 -14.401 -0.502 1.00 0.00 H new ATOM 0 HB VAL A 12 1.555 -13.562 -1.692 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.251 -16.013 -1.880 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.701 -15.481 -2.764 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.866 -16.268 -1.176 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.543 -14.808 0.198 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.160 -15.066 0.895 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.490 -13.420 0.785 1.00 0.00 H new ATOM 183 N LEU A 13 4.096 -11.985 -2.616 1.00 0.00 N ATOM 184 CA LEU A 13 4.594 -11.486 -3.888 1.00 0.00 C ATOM 185 C LEU A 13 5.878 -10.687 -3.668 1.00 0.00 C ATOM 186 O LEU A 13 6.835 -10.814 -4.432 1.00 0.00 O ATOM 187 CB LEU A 13 3.501 -10.634 -4.566 1.00 0.00 C ATOM 188 CG LEU A 13 4.098 -9.399 -5.250 1.00 0.00 C ATOM 189 CD1 LEU A 13 5.108 -9.822 -6.322 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.976 -8.609 -5.922 1.00 0.00 C ATOM 0 H LEU A 13 3.733 -11.264 -1.993 1.00 0.00 H new ATOM 0 HA LEU A 13 4.834 -12.320 -4.548 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.971 -11.238 -5.302 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.768 -10.321 -3.822 1.00 0.00 H new ATOM 0 HG LEU A 13 4.601 -8.788 -4.500 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.524 -8.935 -6.800 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.911 -10.396 -5.859 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.608 -10.437 -7.071 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.393 -7.729 -6.411 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.483 -9.237 -6.664 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.250 -8.297 -5.171 1.00 0.00 H new ATOM 202 N GLY A 14 5.893 -9.876 -2.607 1.00 0.00 N ATOM 203 CA GLY A 14 7.072 -9.076 -2.279 1.00 0.00 C ATOM 204 C GLY A 14 6.772 -7.576 -2.255 1.00 0.00 C ATOM 205 O GLY A 14 7.643 -6.772 -1.922 1.00 0.00 O ATOM 0 H GLY A 14 5.108 -9.757 -1.966 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.456 -9.382 -1.306 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.857 -9.275 -3.009 1.00 0.00 H new ATOM 209 N ILE A 15 5.540 -7.197 -2.593 1.00 0.00 N ATOM 210 CA ILE A 15 5.161 -5.786 -2.590 1.00 0.00 C ATOM 211 C ILE A 15 3.703 -5.623 -2.179 1.00 0.00 C ATOM 212 O ILE A 15 3.062 -6.581 -1.752 1.00 0.00 O ATOM 213 CB ILE A 15 5.376 -5.156 -3.968 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.644 -5.977 -5.039 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.872 -5.131 -4.289 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.191 -5.050 -6.170 1.00 0.00 C ATOM 0 H ILE A 15 4.796 -7.838 -2.869 1.00 0.00 H new ATOM 0 HA ILE A 15 5.797 -5.275 -1.867 1.00 0.00 H new ATOM 0 HB ILE A 15 4.982 -4.140 -3.960 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.302 -6.752 -5.431 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.783 -6.481 -4.601 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.026 -4.682 -5.270 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.396 -4.544 -3.535 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.261 -6.149 -4.290 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.671 -5.632 -6.931 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.518 -4.291 -5.771 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.061 -4.566 -6.614 1.00 0.00 H new ATOM 228 N CYS A 16 3.183 -4.407 -2.317 1.00 0.00 N ATOM 229 CA CYS A 16 1.804 -4.147 -1.960 1.00 0.00 C ATOM 230 C CYS A 16 0.909 -4.326 -3.173 1.00 0.00 C ATOM 231 O CYS A 16 1.284 -3.979 -4.294 1.00 0.00 O ATOM 232 CB CYS A 16 1.663 -2.730 -1.408 1.00 0.00 C ATOM 233 SG CYS A 16 2.920 -2.448 -0.138 1.00 0.00 S ATOM 0 H CYS A 16 3.694 -3.598 -2.670 1.00 0.00 H new ATOM 0 HA CYS A 16 1.500 -4.856 -1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.774 -2.003 -2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.668 -2.590 -0.987 1.00 0.00 H new ATOM 238 N THR A 17 -0.268 -4.880 -2.937 1.00 0.00 N ATOM 239 CA THR A 17 -1.226 -5.119 -4.009 1.00 0.00 C ATOM 240 C THR A 17 -2.580 -4.537 -3.639 1.00 0.00 C ATOM 241 O THR A 17 -2.900 -4.386 -2.461 1.00 0.00 O ATOM 242 CB THR A 17 -1.369 -6.622 -4.259 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.852 -7.255 -3.083 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.008 -7.205 -4.634 1.00 0.00 C ATOM 0 H THR A 17 -0.586 -5.174 -2.013 1.00 0.00 H new ATOM 0 HA THR A 17 -0.862 -4.635 -4.916 1.00 0.00 H new ATOM 0 HB THR A 17 -2.073 -6.791 -5.074 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.081 -8.187 -3.283 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.108 -8.276 -4.813 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.359 -6.719 -5.538 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.697 -7.037 -3.820 1.00 0.00 H new ATOM 252 N ILE A 18 -3.369 -4.205 -4.650 1.00 0.00 N ATOM 253 CA ILE A 18 -4.677 -3.634 -4.418 1.00 0.00 C ATOM 254 C ILE A 18 -5.526 -4.565 -3.560 1.00 0.00 C ATOM 255 O ILE A 18 -5.590 -5.768 -3.810 1.00 0.00 O ATOM 256 CB ILE A 18 -5.357 -3.376 -5.755 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.546 -2.438 -5.551 1.00 0.00 C ATOM 258 CG2 ILE A 18 -5.858 -4.698 -6.330 1.00 0.00 C ATOM 259 CD1 ILE A 18 -6.961 -1.828 -6.886 1.00 0.00 C ATOM 0 H ILE A 18 -3.123 -4.322 -5.633 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.565 -2.692 -3.882 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.644 -2.920 -6.442 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.382 -2.986 -5.116 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.281 -1.649 -4.847 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.346 -4.517 -7.288 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.016 -5.375 -6.474 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.571 -5.148 -5.639 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.809 -1.161 -6.733 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.127 -1.265 -7.304 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.244 -2.622 -7.577 1.00 0.00 H new ATOM 271 N THR A 19 -6.170 -3.999 -2.544 1.00 0.00 N ATOM 272 CA THR A 19 -7.003 -4.790 -1.647 1.00 0.00 C ATOM 273 C THR A 19 -8.453 -4.794 -2.120 1.00 0.00 C ATOM 274 O THR A 19 -8.852 -3.967 -2.939 1.00 0.00 O ATOM 275 CB THR A 19 -6.930 -4.224 -0.227 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.074 -4.636 0.505 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.877 -2.696 -0.283 1.00 0.00 C ATOM 0 H THR A 19 -6.132 -3.004 -2.323 1.00 0.00 H new ATOM 0 HA THR A 19 -6.630 -5.814 -1.650 1.00 0.00 H new ATOM 0 HB THR A 19 -6.031 -4.596 0.265 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.027 -4.275 1.415 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.825 -2.296 0.730 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.995 -2.383 -0.842 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.773 -2.319 -0.776 1.00 0.00 H new ATOM 285 N LEU A 20 -9.237 -5.730 -1.593 1.00 0.00 N ATOM 286 CA LEU A 20 -10.635 -5.840 -1.957 1.00 0.00 C ATOM 287 C LEU A 20 -11.407 -4.606 -1.518 1.00 0.00 C ATOM 288 O LEU A 20 -12.428 -4.256 -2.105 1.00 0.00 O ATOM 289 CB LEU A 20 -11.229 -7.073 -1.312 1.00 0.00 C ATOM 290 CG LEU A 20 -10.656 -8.320 -1.981 1.00 0.00 C ATOM 291 CD1 LEU A 20 -11.149 -9.533 -1.225 1.00 0.00 C ATOM 292 CD2 LEU A 20 -11.122 -8.415 -3.440 1.00 0.00 C ATOM 0 H LEU A 20 -8.922 -6.421 -0.912 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.707 -5.922 -3.042 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -11.004 -7.083 -0.245 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -12.315 -7.061 -1.409 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.567 -8.269 -1.967 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.751 -10.436 -1.687 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.814 -9.477 -0.189 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.238 -9.561 -1.253 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -10.702 -9.311 -3.898 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.210 -8.467 -3.472 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.785 -7.535 -3.988 1.00 0.00 H new