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= -0.233 F(o=-2,f=-0.23) USER MOD Set 1.2: A 17 THR OG1 : rot 173:sc= 0.00474 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 165:sc= -0.296 USER MOD Single : A 19 THR OG1 : rot 70:sc= -0.314 USER MOD ----------------------------------------------------------------- ATOM 15 N TRP A 2 6.089 -0.695 3.429 1.00 0.00 N ATOM 16 CA TRP A 2 5.186 0.445 3.329 1.00 0.00 C ATOM 17 C TRP A 2 4.270 0.295 2.117 1.00 0.00 C ATOM 18 O TRP A 2 4.730 -0.017 1.019 1.00 0.00 O ATOM 19 CB TRP A 2 5.990 1.741 3.205 1.00 0.00 C ATOM 20 CG TRP A 2 5.058 2.909 3.201 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.646 3.577 4.303 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.416 3.557 2.065 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.791 4.594 3.916 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.618 4.622 2.547 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.446 3.326 0.678 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.877 5.430 1.682 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.702 4.137 -0.194 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.920 5.186 0.306 1.00 0.00 C ATOM 0 HA TRP A 2 4.576 0.482 4.232 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.693 1.826 4.034 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.579 1.729 2.288 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.937 3.353 5.319 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.344 5.243 4.563 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.045 2.520 0.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.275 6.237 2.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.733 3.951 -1.257 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.351 5.806 -0.371 1.00 0.00 H new ATOM 39 N CYS A 3 2.973 0.514 2.329 1.00 0.00 N ATOM 40 CA CYS A 3 1.998 0.394 1.247 1.00 0.00 C ATOM 41 C CYS A 3 1.213 1.691 1.068 1.00 0.00 C ATOM 42 O CYS A 3 1.060 2.479 2.000 1.00 0.00 O ATOM 43 CB CYS A 3 1.024 -0.747 1.544 1.00 0.00 C ATOM 44 SG CYS A 3 1.929 -2.311 1.631 1.00 0.00 S ATOM 0 H CYS A 3 2.576 0.773 3.232 1.00 0.00 H new ATOM 0 HA CYS A 3 2.543 0.185 0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.507 -0.562 2.486 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.262 -0.799 0.767 1.00 0.00 H new ATOM 49 N GLN A 4 0.703 1.885 -0.142 1.00 0.00 N ATOM 50 CA GLN A 4 -0.079 3.066 -0.446 1.00 0.00 C ATOM 51 C GLN A 4 -1.568 2.815 -0.184 1.00 0.00 C ATOM 52 O GLN A 4 -1.990 1.671 -0.015 1.00 0.00 O ATOM 53 CB GLN A 4 0.128 3.469 -1.909 1.00 0.00 C ATOM 54 CG GLN A 4 1.105 2.501 -2.585 1.00 0.00 C ATOM 55 CD GLN A 4 1.374 2.944 -4.020 1.00 0.00 C ATOM 56 OE1 GLN A 4 0.442 3.257 -4.761 1.00 0.00 O ATOM 57 NE2 GLN A 4 2.602 2.986 -4.458 1.00 0.00 N ATOM 0 H GLN A 4 0.819 1.239 -0.923 1.00 0.00 H new ATOM 0 HA GLN A 4 0.256 3.875 0.203 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.826 3.462 -2.435 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.515 4.487 -1.963 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.040 2.466 -2.026 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.692 1.492 -2.579 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.372 2.726 -3.842 1.00 0.00 H new ATOM 0 HE22 GLN A 4 2.792 3.279 -5.416 1.00 0.00 H new ATOM 66 N PRO A 5 -2.367 3.859 -0.153 1.00 0.00 N ATOM 67 CA PRO A 5 -3.835 3.738 0.084 1.00 0.00 C ATOM 68 C PRO A 5 -4.506 2.839 -0.949 1.00 0.00 C ATOM 69 O PRO A 5 -4.194 2.902 -2.138 1.00 0.00 O ATOM 70 CB PRO A 5 -4.362 5.172 -0.060 1.00 0.00 C ATOM 71 CG PRO A 5 -3.180 6.065 0.088 1.00 0.00 C ATOM 72 CD PRO A 5 -1.958 5.262 -0.339 1.00 0.00 C ATOM 0 HA PRO A 5 -4.045 3.293 1.056 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.840 5.316 -1.029 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.112 5.389 0.700 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.291 6.956 -0.530 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.078 6.402 1.119 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.690 5.465 -1.376 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.087 5.507 0.269 1.00 0.00 H new ATOM 80 N GLY A 6 -5.433 2.013 -0.487 1.00 0.00 N ATOM 81 CA GLY A 6 -6.154 1.111 -1.380 1.00 0.00 C ATOM 82 C GLY A 6 -5.348 -0.153 -1.680 1.00 0.00 C ATOM 83 O GLY A 6 -5.792 -1.014 -2.441 1.00 0.00 O ATOM 0 H GLY A 6 -5.704 1.947 0.494 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.107 0.836 -0.928 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.381 1.627 -2.313 1.00 0.00 H new ATOM 87 N TYR A 7 -4.166 -0.260 -1.078 1.00 0.00 N ATOM 88 CA TYR A 7 -3.304 -1.427 -1.281 1.00 0.00 C ATOM 89 C TYR A 7 -2.973 -2.079 0.050 1.00 0.00 C ATOM 90 O TYR A 7 -3.181 -1.494 1.113 1.00 0.00 O ATOM 91 CB TYR A 7 -2.006 -1.024 -1.977 1.00 0.00 C ATOM 92 CG TYR A 7 -2.254 -0.858 -3.454 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.067 0.184 -3.918 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.679 -1.754 -4.363 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.304 0.328 -5.290 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.917 -1.610 -5.734 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.729 -0.568 -6.199 1.00 0.00 C ATOM 98 OH TYR A 7 -2.964 -0.426 -7.551 1.00 0.00 O ATOM 0 H TYR A 7 -3.782 0.444 -0.447 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.843 -2.136 -1.909 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.629 -0.093 -1.554 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.241 -1.782 -1.810 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.511 0.876 -3.218 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.051 -2.557 -4.006 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.931 1.131 -5.648 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.474 -2.303 -6.434 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.490 -1.130 -8.041 1.00 0.00 H new ATOM 108 N ALA A 8 -2.456 -3.294 -0.018 1.00 0.00 N ATOM 109 CA ALA A 8 -2.088 -4.023 1.184 1.00 0.00 C ATOM 110 C ALA A 8 -0.798 -4.804 0.953 1.00 0.00 C ATOM 111 O ALA A 8 -0.635 -5.465 -0.072 1.00 0.00 O ATOM 112 CB ALA A 8 -3.209 -4.983 1.585 1.00 0.00 C ATOM 0 H ALA A 8 -2.282 -3.795 -0.889 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.930 -3.306 1.989 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.920 -5.523 2.487 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.121 -4.418 1.777 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.386 -5.694 0.778 1.00 0.00 H new ATOM 118 N TYR A 9 0.112 -4.726 1.913 1.00 0.00 N ATOM 119 CA TYR A 9 1.383 -5.426 1.798 1.00 0.00 C ATOM 120 C TYR A 9 1.162 -6.875 1.404 1.00 0.00 C ATOM 121 O TYR A 9 0.284 -7.548 1.944 1.00 0.00 O ATOM 122 CB TYR A 9 2.143 -5.368 3.121 1.00 0.00 C ATOM 123 CG TYR A 9 3.315 -6.334 3.082 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.135 -6.410 1.950 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.575 -7.148 4.192 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.215 -7.301 1.928 1.00 0.00 C ATOM 127 CE2 TYR A 9 4.654 -8.038 4.168 1.00 0.00 C ATOM 128 CZ TYR A 9 5.474 -8.115 3.036 1.00 0.00 C ATOM 129 OH TYR A 9 6.541 -8.991 3.015 1.00 0.00 O ATOM 0 H TYR A 9 -0.004 -4.190 2.773 1.00 0.00 H new ATOM 0 HA TYR A 9 1.971 -4.934 1.024 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.501 -4.354 3.302 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.477 -5.623 3.945 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.935 -5.782 1.094 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.943 -7.089 5.066 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.848 -7.360 1.055 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.855 -8.666 5.023 1.00 0.00 H new ATOM 0 HH TYR A 9 6.728 -9.300 3.926 1.00 0.00 H new ATOM 139 N ASN A 10 1.963 -7.347 0.451 1.00 0.00 N ATOM 140 CA ASN A 10 1.844 -8.718 -0.018 1.00 0.00 C ATOM 141 C ASN A 10 3.152 -9.501 0.237 1.00 0.00 C ATOM 142 O ASN A 10 4.079 -9.449 -0.571 1.00 0.00 O ATOM 143 CB ASN A 10 1.517 -8.724 -1.507 1.00 0.00 C ATOM 144 CG ASN A 10 0.563 -9.871 -1.817 1.00 0.00 C ATOM 145 OD1 ASN A 10 1.044 -11.032 -2.168 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.654 -9.705 -1.737 1.00 0.00 N flip ATOM 0 H ASN A 10 2.694 -6.802 -0.006 1.00 0.00 H new ATOM 0 HA ASN A 10 1.040 -9.205 0.533 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.065 -7.774 -1.794 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.432 -8.831 -2.090 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.028 -8.797 -1.462 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.289 -10.476 -1.945 1.00 0.00 H new ATOM 153 N PRO A 11 3.245 -10.216 1.344 1.00 0.00 N ATOM 154 CA PRO A 11 4.460 -11.007 1.697 1.00 0.00 C ATOM 155 C PRO A 11 4.588 -12.272 0.859 1.00 0.00 C ATOM 156 O PRO A 11 5.540 -13.037 1.014 1.00 0.00 O ATOM 157 CB PRO A 11 4.279 -11.330 3.175 1.00 0.00 C ATOM 158 CG PRO A 11 2.813 -11.251 3.440 1.00 0.00 C ATOM 159 CD PRO A 11 2.204 -10.344 2.376 1.00 0.00 C ATOM 0 HA PRO A 11 5.378 -10.453 1.499 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.664 -12.323 3.407 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.826 -10.623 3.798 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.362 -12.243 3.402 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.624 -10.853 4.437 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.291 -10.775 1.965 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.938 -9.372 2.791 1.00 0.00 H new ATOM 167 N VAL A 12 3.625 -12.484 -0.032 1.00 0.00 N ATOM 168 CA VAL A 12 3.639 -13.661 -0.887 1.00 0.00 C ATOM 169 C VAL A 12 4.122 -13.287 -2.275 1.00 0.00 C ATOM 170 O VAL A 12 4.526 -14.150 -3.056 1.00 0.00 O ATOM 171 CB VAL A 12 2.239 -14.270 -0.980 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.309 -15.598 -1.740 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.693 -14.516 0.429 1.00 0.00 C ATOM 0 H VAL A 12 2.831 -11.860 -0.179 1.00 0.00 H new ATOM 0 HA VAL A 12 4.317 -14.396 -0.453 1.00 0.00 H new ATOM 0 HB VAL A 12 1.579 -13.583 -1.509 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.311 -16.032 -1.806 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.696 -15.423 -2.744 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.969 -16.285 -1.211 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.695 -14.950 0.362 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.352 -15.203 0.960 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.642 -13.571 0.970 1.00 0.00 H new ATOM 183 N LEU A 13 4.075 -11.994 -2.574 1.00 0.00 N ATOM 184 CA LEU A 13 4.519 -11.502 -3.865 1.00 0.00 C ATOM 185 C LEU A 13 5.821 -10.718 -3.689 1.00 0.00 C ATOM 186 O LEU A 13 6.759 -10.875 -4.469 1.00 0.00 O ATOM 187 CB LEU A 13 3.414 -10.636 -4.514 1.00 0.00 C ATOM 188 CG LEU A 13 4.020 -9.412 -5.212 1.00 0.00 C ATOM 189 CD1 LEU A 13 4.983 -9.867 -6.320 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.914 -8.571 -5.840 1.00 0.00 C ATOM 0 H LEU A 13 3.734 -11.272 -1.939 1.00 0.00 H new ATOM 0 HA LEU A 13 4.713 -12.340 -4.534 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.855 -11.232 -5.236 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.705 -10.312 -3.752 1.00 0.00 H new ATOM 0 HG LEU A 13 4.559 -8.820 -4.472 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.410 -8.993 -6.812 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.783 -10.465 -5.884 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.440 -10.466 -7.051 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.352 -7.704 -6.334 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.372 -9.170 -6.572 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.225 -8.237 -5.064 1.00 0.00 H new ATOM 202 N GLY A 14 5.864 -9.875 -2.649 1.00 0.00 N ATOM 203 CA GLY A 14 7.055 -9.070 -2.368 1.00 0.00 C ATOM 204 C GLY A 14 6.764 -7.563 -2.337 1.00 0.00 C ATOM 205 O GLY A 14 7.674 -6.761 -2.132 1.00 0.00 O ATOM 0 H GLY A 14 5.094 -9.735 -1.995 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.475 -9.374 -1.409 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.812 -9.273 -3.126 1.00 0.00 H new ATOM 209 N ILE A 15 5.502 -7.185 -2.539 1.00 0.00 N ATOM 210 CA ILE A 15 5.120 -5.774 -2.526 1.00 0.00 C ATOM 211 C ILE A 15 3.659 -5.624 -2.118 1.00 0.00 C ATOM 212 O ILE A 15 3.029 -6.589 -1.700 1.00 0.00 O ATOM 213 CB ILE A 15 5.326 -5.147 -3.910 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.586 -5.978 -4.969 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.821 -5.125 -4.242 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.131 -5.068 -6.109 1.00 0.00 C ATOM 0 H ILE A 15 4.732 -7.831 -2.712 1.00 0.00 H new ATOM 0 HA ILE A 15 5.752 -5.259 -1.803 1.00 0.00 H new ATOM 0 HB ILE A 15 4.935 -4.130 -3.906 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.240 -6.761 -5.354 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.725 -6.474 -4.520 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.969 -4.679 -5.226 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.351 -4.536 -3.494 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.208 -6.144 -4.243 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.606 -5.659 -6.859 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.462 -4.302 -5.718 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.000 -4.593 -6.564 1.00 0.00 H new ATOM 228 N CYS A 16 3.129 -4.409 -2.247 1.00 0.00 N ATOM 229 CA CYS A 16 1.743 -4.152 -1.894 1.00 0.00 C ATOM 230 C CYS A 16 0.847 -4.330 -3.113 1.00 0.00 C ATOM 231 O CYS A 16 1.214 -3.959 -4.228 1.00 0.00 O ATOM 232 CB CYS A 16 1.603 -2.733 -1.352 1.00 0.00 C ATOM 233 SG CYS A 16 2.905 -2.424 -0.134 1.00 0.00 S ATOM 0 H CYS A 16 3.638 -3.595 -2.591 1.00 0.00 H new ATOM 0 HA CYS A 16 1.437 -4.863 -1.126 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.673 -2.012 -2.167 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.623 -2.602 -0.894 1.00 0.00 H new ATOM 238 N THR A 17 -0.328 -4.902 -2.887 1.00 0.00 N ATOM 239 CA THR A 17 -1.280 -5.135 -3.972 1.00 0.00 C ATOM 240 C THR A 17 -2.644 -4.570 -3.617 1.00 0.00 C ATOM 241 O THR A 17 -2.997 -4.465 -2.443 1.00 0.00 O ATOM 242 CB THR A 17 -1.407 -6.633 -4.244 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.868 -7.293 -3.072 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.048 -7.189 -4.644 1.00 0.00 C ATOM 0 H THR A 17 -0.646 -5.213 -1.969 1.00 0.00 H new ATOM 0 HA THR A 17 -0.910 -4.632 -4.866 1.00 0.00 H new ATOM 0 HB THR A 17 -2.120 -6.798 -5.052 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.057 -8.232 -3.278 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.135 -8.258 -4.839 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.301 -6.683 -5.544 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.665 -7.024 -3.836 1.00 0.00 H new ATOM 252 N ILE A 18 -3.410 -4.209 -4.637 1.00 0.00 N ATOM 253 CA ILE A 18 -4.725 -3.657 -4.417 1.00 0.00 C ATOM 254 C ILE A 18 -5.550 -4.588 -3.536 1.00 0.00 C ATOM 255 O ILE A 18 -5.479 -5.810 -3.670 1.00 0.00 O ATOM 256 CB ILE A 18 -5.416 -3.447 -5.757 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.633 -2.545 -5.559 1.00 0.00 C ATOM 258 CG2 ILE A 18 -5.866 -4.796 -6.310 1.00 0.00 C ATOM 259 CD1 ILE A 18 -6.997 -1.891 -6.883 1.00 0.00 C ATOM 0 H ILE A 18 -3.139 -4.291 -5.617 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.631 -2.698 -3.907 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.725 -2.979 -6.459 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.475 -3.128 -5.185 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.416 -1.782 -4.811 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.361 -4.649 -7.270 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -4.998 -5.442 -6.445 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.560 -5.262 -5.611 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.865 -1.247 -6.744 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.156 -1.295 -7.238 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.231 -2.662 -7.617 1.00 0.00 H new ATOM 271 N THR A 19 -6.332 -4.001 -2.633 1.00 0.00 N ATOM 272 CA THR A 19 -7.166 -4.787 -1.728 1.00 0.00 C ATOM 273 C THR A 19 -8.595 -4.891 -2.258 1.00 0.00 C ATOM 274 O THR A 19 -9.005 -4.121 -3.135 1.00 0.00 O ATOM 275 CB THR A 19 -7.181 -4.149 -0.333 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.373 -4.518 0.346 1.00 0.00 O ATOM 277 CG2 THR A 19 -7.116 -2.630 -0.462 1.00 0.00 C ATOM 0 H THR A 19 -6.405 -2.991 -2.509 1.00 0.00 H new ATOM 0 HA THR A 19 -6.743 -5.789 -1.663 1.00 0.00 H new ATOM 0 HB THR A 19 -6.318 -4.500 0.233 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.338 -5.471 0.573 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.127 -2.180 0.531 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.199 -2.348 -0.979 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.976 -2.276 -1.030 1.00 0.00 H new ATOM 285 N LEU A 20 -9.347 -5.848 -1.721 1.00 0.00 N ATOM 286 CA LEU A 20 -10.722 -6.052 -2.146 1.00 0.00 C ATOM 287 C LEU A 20 -11.545 -4.791 -1.915 1.00 0.00 C ATOM 288 O LEU A 20 -12.614 -4.620 -2.502 1.00 0.00 O ATOM 289 CB LEU A 20 -11.347 -7.226 -1.376 1.00 0.00 C ATOM 290 CG LEU A 20 -11.205 -8.526 -2.190 1.00 0.00 C ATOM 291 CD1 LEU A 20 -12.068 -8.451 -3.459 1.00 0.00 C ATOM 292 CD2 LEU A 20 -9.738 -8.719 -2.586 1.00 0.00 C ATOM 0 H LEU A 20 -9.027 -6.489 -0.995 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.721 -6.282 -3.211 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.858 -7.338 -0.408 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -12.400 -7.023 -1.180 1.00 0.00 H new ATOM 0 HG LEU A 20 -11.538 -9.366 -1.581 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -11.960 -9.375 -4.027 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -13.113 -8.316 -3.181 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -11.743 -7.609 -4.070 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -9.635 -9.638 -3.162 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -9.410 -7.873 -3.190 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -9.124 -8.783 -1.688 1.00 0.00 H new