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= -0.141 F(o=-1.6,f=-0.095) USER MOD Set 1.2: A 17 THR OG1 : rot 166:sc= 0.0456 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 165:sc= -0.285 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.603 USER MOD ----------------------------------------------------------------- ATOM 15 N TRP A 2 6.154 -0.513 3.389 1.00 0.00 N ATOM 16 CA TRP A 2 5.189 0.577 3.321 1.00 0.00 C ATOM 17 C TRP A 2 4.273 0.401 2.114 1.00 0.00 C ATOM 18 O TRP A 2 4.741 0.147 1.004 1.00 0.00 O ATOM 19 CB TRP A 2 5.919 1.916 3.220 1.00 0.00 C ATOM 20 CG TRP A 2 4.924 3.031 3.268 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.491 3.636 4.397 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.233 3.682 2.163 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.578 4.618 4.055 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.385 4.685 2.690 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.259 3.502 0.769 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.592 5.480 1.864 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.461 4.302 -0.067 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.629 5.289 0.480 1.00 0.00 C ATOM 0 HA TRP A 2 4.585 0.563 4.228 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.633 2.016 4.038 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.489 1.963 2.292 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.806 3.393 5.401 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.105 5.219 4.730 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.896 2.744 0.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.953 6.239 2.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.489 4.156 -1.137 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.018 5.901 -0.167 1.00 0.00 H new ATOM 39 N CYS A 3 2.967 0.538 2.341 1.00 0.00 N ATOM 40 CA CYS A 3 1.989 0.389 1.265 1.00 0.00 C ATOM 41 C CYS A 3 1.184 1.665 1.087 1.00 0.00 C ATOM 42 O CYS A 3 0.961 2.417 2.037 1.00 0.00 O ATOM 43 CB CYS A 3 1.039 -0.768 1.576 1.00 0.00 C ATOM 44 SG CYS A 3 1.961 -2.326 1.622 1.00 0.00 S ATOM 0 H CYS A 3 2.564 0.750 3.254 1.00 0.00 H new ATOM 0 HA CYS A 3 2.530 0.181 0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.546 -0.598 2.533 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.256 -0.821 0.820 1.00 0.00 H new ATOM 49 N GLN A 4 0.736 1.897 -0.142 1.00 0.00 N ATOM 50 CA GLN A 4 -0.049 3.075 -0.446 1.00 0.00 C ATOM 51 C GLN A 4 -1.534 2.819 -0.168 1.00 0.00 C ATOM 52 O GLN A 4 -1.952 1.673 0.009 1.00 0.00 O ATOM 53 CB GLN A 4 0.138 3.471 -1.914 1.00 0.00 C ATOM 54 CG GLN A 4 1.122 2.512 -2.594 1.00 0.00 C ATOM 55 CD GLN A 4 1.387 2.961 -4.027 1.00 0.00 C ATOM 56 OE1 GLN A 4 1.667 4.135 -4.270 1.00 0.00 O ATOM 57 NE2 GLN A 4 1.318 2.091 -4.997 1.00 0.00 N ATOM 0 H GLN A 4 0.906 1.283 -0.939 1.00 0.00 H new ATOM 0 HA GLN A 4 0.295 3.889 0.193 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.821 3.448 -2.431 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.510 4.493 -1.979 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.057 2.482 -2.035 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.717 1.500 -2.591 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.086 1.119 -4.794 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.496 2.383 -5.958 1.00 0.00 H new ATOM 66 N PRO A 5 -2.337 3.861 -0.130 1.00 0.00 N ATOM 67 CA PRO A 5 -3.802 3.735 0.127 1.00 0.00 C ATOM 68 C PRO A 5 -4.486 2.853 -0.911 1.00 0.00 C ATOM 69 O PRO A 5 -4.184 2.929 -2.103 1.00 0.00 O ATOM 70 CB PRO A 5 -4.333 5.169 0.015 1.00 0.00 C ATOM 71 CG PRO A 5 -3.146 6.061 0.141 1.00 0.00 C ATOM 72 CD PRO A 5 -1.937 5.264 -0.327 1.00 0.00 C ATOM 0 HA PRO A 5 -3.997 3.274 1.095 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.837 5.324 -0.939 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.062 5.377 0.799 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.273 6.959 -0.463 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.017 6.387 1.173 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.704 5.470 -1.372 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.048 5.511 0.253 1.00 0.00 H new ATOM 80 N GLY A 6 -5.413 2.027 -0.452 1.00 0.00 N ATOM 81 CA GLY A 6 -6.147 1.142 -1.349 1.00 0.00 C ATOM 82 C GLY A 6 -5.357 -0.131 -1.659 1.00 0.00 C ATOM 83 O GLY A 6 -5.826 -0.995 -2.401 1.00 0.00 O ATOM 0 H GLY A 6 -5.676 1.949 0.531 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.102 0.876 -0.897 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.369 1.668 -2.278 1.00 0.00 H new ATOM 87 N TYR A 7 -4.160 -0.239 -1.085 1.00 0.00 N ATOM 88 CA TYR A 7 -3.313 -1.413 -1.298 1.00 0.00 C ATOM 89 C TYR A 7 -2.991 -2.082 0.030 1.00 0.00 C ATOM 90 O TYR A 7 -3.209 -1.509 1.097 1.00 0.00 O ATOM 91 CB TYR A 7 -2.009 -1.017 -1.989 1.00 0.00 C ATOM 92 CG TYR A 7 -2.253 -0.865 -3.469 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.048 0.182 -3.949 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.686 -1.781 -4.364 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.276 0.315 -5.323 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.915 -1.649 -5.739 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.710 -0.600 -6.219 1.00 0.00 C ATOM 98 OH TYR A 7 -2.935 -0.471 -7.574 1.00 0.00 O ATOM 0 H TYR A 7 -3.755 0.468 -0.471 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.859 -2.111 -1.933 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.634 -0.082 -1.573 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.246 -1.774 -1.811 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.486 0.888 -3.258 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.072 -2.589 -3.994 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.889 1.124 -5.693 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.479 -2.356 -6.429 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.468 -1.188 -8.053 1.00 0.00 H new ATOM 108 N ALA A 8 -2.473 -3.295 -0.048 1.00 0.00 N ATOM 109 CA ALA A 8 -2.116 -4.038 1.149 1.00 0.00 C ATOM 110 C ALA A 8 -0.824 -4.810 0.923 1.00 0.00 C ATOM 111 O ALA A 8 -0.642 -5.449 -0.113 1.00 0.00 O ATOM 112 CB ALA A 8 -3.237 -5.008 1.525 1.00 0.00 C ATOM 0 H ALA A 8 -2.290 -3.785 -0.924 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.970 -3.330 1.965 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.956 -5.558 2.423 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.154 -4.449 1.713 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.401 -5.709 0.707 1.00 0.00 H new ATOM 118 N TYR A 9 0.070 -4.751 1.898 1.00 0.00 N ATOM 119 CA TYR A 9 1.342 -5.447 1.792 1.00 0.00 C ATOM 120 C TYR A 9 1.128 -6.896 1.393 1.00 0.00 C ATOM 121 O TYR A 9 0.255 -7.576 1.933 1.00 0.00 O ATOM 122 CB TYR A 9 2.091 -5.390 3.120 1.00 0.00 C ATOM 123 CG TYR A 9 3.260 -6.355 3.090 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.092 -6.429 1.968 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.504 -7.177 4.198 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.169 -7.324 1.952 1.00 0.00 C ATOM 127 CE2 TYR A 9 4.581 -8.071 4.182 1.00 0.00 C ATOM 128 CZ TYR A 9 5.413 -8.145 3.059 1.00 0.00 C ATOM 129 OH TYR A 9 6.477 -9.025 3.046 1.00 0.00 O ATOM 0 H TYR A 9 -0.061 -4.232 2.766 1.00 0.00 H new ATOM 0 HA TYR A 9 1.935 -4.952 1.023 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.448 -4.377 3.304 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.418 -5.644 3.939 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.904 -5.796 1.114 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.861 -7.121 5.064 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.811 -7.381 1.086 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.770 -8.704 5.037 1.00 0.00 H new ATOM 0 HH TYR A 9 6.652 -9.340 3.957 1.00 0.00 H new ATOM 139 N ASN A 10 1.929 -7.361 0.438 1.00 0.00 N ATOM 140 CA ASN A 10 1.817 -8.731 -0.037 1.00 0.00 C ATOM 141 C ASN A 10 3.121 -9.517 0.232 1.00 0.00 C ATOM 142 O ASN A 10 4.061 -9.458 -0.563 1.00 0.00 O ATOM 143 CB ASN A 10 1.509 -8.731 -1.531 1.00 0.00 C ATOM 144 CG ASN A 10 0.556 -9.873 -1.859 1.00 0.00 C ATOM 145 OD1 ASN A 10 1.039 -11.032 -2.214 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.661 -9.705 -1.787 1.00 0.00 N flip ATOM 0 H ASN A 10 2.657 -6.811 -0.018 1.00 0.00 H new ATOM 0 HA ASN A 10 1.006 -9.220 0.503 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.064 -7.779 -1.820 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.431 -8.839 -2.102 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.035 -8.798 -1.509 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.296 -10.473 -2.005 1.00 0.00 H new ATOM 153 N PRO A 11 3.199 -10.242 1.332 1.00 0.00 N ATOM 154 CA PRO A 11 4.409 -11.035 1.696 1.00 0.00 C ATOM 155 C PRO A 11 4.551 -12.298 0.856 1.00 0.00 C ATOM 156 O PRO A 11 5.491 -13.073 1.035 1.00 0.00 O ATOM 157 CB PRO A 11 4.209 -11.362 3.177 1.00 0.00 C ATOM 158 CG PRO A 11 2.740 -11.288 3.420 1.00 0.00 C ATOM 159 CD PRO A 11 2.142 -10.379 2.349 1.00 0.00 C ATOM 0 HA PRO A 11 5.329 -10.481 1.509 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.594 -12.354 3.413 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.745 -10.654 3.809 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.293 -12.281 3.373 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.536 -10.893 4.415 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.238 -10.813 1.923 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.865 -9.410 2.764 1.00 0.00 H new ATOM 167 N VAL A 12 3.612 -12.498 -0.061 1.00 0.00 N ATOM 168 CA VAL A 12 3.639 -13.670 -0.924 1.00 0.00 C ATOM 169 C VAL A 12 4.142 -13.285 -2.304 1.00 0.00 C ATOM 170 O VAL A 12 4.571 -14.139 -3.081 1.00 0.00 O ATOM 171 CB VAL A 12 2.242 -14.283 -1.037 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.326 -15.599 -1.814 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.688 -14.552 0.364 1.00 0.00 C ATOM 0 H VAL A 12 2.827 -11.867 -0.225 1.00 0.00 H new ATOM 0 HA VAL A 12 4.312 -14.408 -0.487 1.00 0.00 H new ATOM 0 HB VAL A 12 1.582 -13.592 -1.561 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.331 -16.037 -1.896 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.721 -15.408 -2.812 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.985 -16.290 -1.289 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.693 -14.989 0.284 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.347 -15.244 0.889 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.630 -13.615 0.918 1.00 0.00 H new ATOM 183 N LEU A 13 4.084 -11.993 -2.599 1.00 0.00 N ATOM 184 CA LEU A 13 4.544 -11.488 -3.881 1.00 0.00 C ATOM 185 C LEU A 13 5.845 -10.705 -3.684 1.00 0.00 C ATOM 186 O LEU A 13 6.791 -10.853 -4.456 1.00 0.00 O ATOM 187 CB LEU A 13 3.449 -10.617 -4.539 1.00 0.00 C ATOM 188 CG LEU A 13 4.067 -9.392 -5.228 1.00 0.00 C ATOM 189 CD1 LEU A 13 5.040 -9.842 -6.329 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.968 -8.546 -5.862 1.00 0.00 C ATOM 0 H LEU A 13 3.723 -11.278 -1.967 1.00 0.00 H new ATOM 0 HA LEU A 13 4.745 -12.322 -4.553 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.896 -11.209 -5.268 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.733 -10.292 -3.784 1.00 0.00 H new ATOM 0 HG LEU A 13 4.603 -8.806 -4.481 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.473 -8.966 -6.812 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.835 -10.444 -5.888 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.503 -10.436 -7.069 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.412 -7.678 -6.349 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.431 -9.141 -6.600 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.274 -8.213 -5.090 1.00 0.00 H new ATOM 202 N GLY A 14 5.878 -9.873 -2.635 1.00 0.00 N ATOM 203 CA GLY A 14 7.065 -9.071 -2.333 1.00 0.00 C ATOM 204 C GLY A 14 6.770 -7.565 -2.282 1.00 0.00 C ATOM 205 O GLY A 14 7.672 -6.764 -2.039 1.00 0.00 O ATOM 0 H GLY A 14 5.102 -9.740 -1.987 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.478 -9.388 -1.375 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.828 -9.262 -3.088 1.00 0.00 H new ATOM 209 N ILE A 15 5.513 -7.185 -2.511 1.00 0.00 N ATOM 210 CA ILE A 15 5.130 -5.775 -2.484 1.00 0.00 C ATOM 211 C ILE A 15 3.665 -5.632 -2.096 1.00 0.00 C ATOM 212 O ILE A 15 3.032 -6.603 -1.697 1.00 0.00 O ATOM 213 CB ILE A 15 5.355 -5.129 -3.855 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.614 -5.933 -4.934 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.851 -5.118 -4.175 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.182 -4.999 -6.060 1.00 0.00 C ATOM 0 H ILE A 15 4.749 -7.829 -2.716 1.00 0.00 H new ATOM 0 HA ILE A 15 5.752 -5.270 -1.744 1.00 0.00 H new ATOM 0 HB ILE A 15 4.975 -4.107 -3.837 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.261 -6.717 -5.326 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.743 -6.425 -4.501 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.011 -4.658 -5.150 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.382 -4.547 -3.413 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.227 -6.141 -4.190 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.656 -5.570 -6.825 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.519 -4.231 -5.661 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.061 -4.528 -6.499 1.00 0.00 H new ATOM 228 N CYS A 16 3.133 -4.420 -2.221 1.00 0.00 N ATOM 229 CA CYS A 16 1.740 -4.171 -1.886 1.00 0.00 C ATOM 230 C CYS A 16 0.860 -4.360 -3.114 1.00 0.00 C ATOM 231 O CYS A 16 1.245 -4.007 -4.230 1.00 0.00 O ATOM 232 CB CYS A 16 1.582 -2.750 -1.353 1.00 0.00 C ATOM 233 SG CYS A 16 2.901 -2.407 -0.165 1.00 0.00 S ATOM 0 H CYS A 16 3.644 -3.601 -2.550 1.00 0.00 H new ATOM 0 HA CYS A 16 1.431 -4.881 -1.118 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.622 -2.035 -2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.609 -2.634 -0.876 1.00 0.00 H new ATOM 238 N THR A 17 -0.320 -4.924 -2.896 1.00 0.00 N ATOM 239 CA THR A 17 -1.263 -5.167 -3.988 1.00 0.00 C ATOM 240 C THR A 17 -2.634 -4.611 -3.644 1.00 0.00 C ATOM 241 O THR A 17 -3.003 -4.519 -2.474 1.00 0.00 O ATOM 242 CB THR A 17 -1.380 -6.668 -4.263 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.806 -7.336 -3.084 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.024 -7.208 -4.697 1.00 0.00 C ATOM 0 H THR A 17 -0.650 -5.222 -1.978 1.00 0.00 H new ATOM 0 HA THR A 17 -0.887 -4.663 -4.879 1.00 0.00 H new ATOM 0 HB THR A 17 -2.109 -6.838 -5.055 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.096 -8.245 -3.309 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.104 -8.277 -4.894 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.299 -6.696 -5.603 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.706 -7.038 -3.905 1.00 0.00 H new ATOM 252 N ILE A 18 -3.385 -4.240 -4.668 1.00 0.00 N ATOM 253 CA ILE A 18 -4.707 -3.694 -4.460 1.00 0.00 C ATOM 254 C ILE A 18 -5.538 -4.627 -3.586 1.00 0.00 C ATOM 255 O ILE A 18 -5.482 -5.848 -3.740 1.00 0.00 O ATOM 256 CB ILE A 18 -5.390 -3.485 -5.810 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.579 -2.552 -5.637 1.00 0.00 C ATOM 258 CG2 ILE A 18 -5.885 -4.824 -6.336 1.00 0.00 C ATOM 259 CD1 ILE A 18 -6.908 -1.904 -6.971 1.00 0.00 C ATOM 0 H ILE A 18 -3.100 -4.308 -5.645 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.620 -2.735 -3.949 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.679 -3.050 -6.512 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.441 -3.108 -5.267 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.351 -1.787 -4.895 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.373 -4.678 -7.300 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.040 -5.503 -6.456 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.597 -5.252 -5.630 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.760 -1.235 -6.850 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.047 -1.335 -7.322 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.154 -2.676 -7.700 1.00 0.00 H new ATOM 271 N THR A 19 -6.306 -4.044 -2.670 1.00 0.00 N ATOM 272 CA THR A 19 -7.146 -4.831 -1.773 1.00 0.00 C ATOM 273 C THR A 19 -8.573 -4.943 -2.314 1.00 0.00 C ATOM 274 O THR A 19 -8.952 -4.258 -3.277 1.00 0.00 O ATOM 275 CB THR A 19 -7.175 -4.193 -0.377 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.366 -4.576 0.295 1.00 0.00 O ATOM 277 CG2 THR A 19 -7.128 -2.671 -0.507 1.00 0.00 C ATOM 0 H THR A 19 -6.364 -3.035 -2.530 1.00 0.00 H new ATOM 0 HA THR A 19 -6.719 -5.832 -1.706 1.00 0.00 H new ATOM 0 HB THR A 19 -6.311 -4.533 0.194 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.383 -4.170 1.187 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.149 -2.220 0.485 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.212 -2.378 -1.020 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.990 -2.328 -1.079 1.00 0.00 H new ATOM 285 N LEU A 20 -9.363 -5.810 -1.691 1.00 0.00 N ATOM 286 CA LEU A 20 -10.742 -6.006 -2.112 1.00 0.00 C ATOM 287 C LEU A 20 -11.595 -4.806 -1.743 1.00 0.00 C ATOM 288 O LEU A 20 -12.824 -4.859 -1.808 1.00 0.00 O ATOM 289 CB LEU A 20 -11.324 -7.254 -1.453 1.00 0.00 C ATOM 290 CG LEU A 20 -11.640 -8.320 -2.517 1.00 0.00 C ATOM 291 CD1 LEU A 20 -12.653 -7.763 -3.523 1.00 0.00 C ATOM 292 CD2 LEU A 20 -10.350 -8.708 -3.248 1.00 0.00 C ATOM 0 H LEU A 20 -9.074 -6.384 -0.899 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.747 -6.127 -3.195 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.617 -7.654 -0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -12.231 -6.996 -0.906 1.00 0.00 H new ATOM 0 HG LEU A 20 -12.063 -9.200 -2.033 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -12.874 -8.521 -4.275 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -13.571 -7.490 -3.002 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.236 -6.881 -4.009 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -10.572 -9.463 -4.002 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -9.926 -7.827 -3.730 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -9.633 -9.110 -2.532 1.00 0.00 H new