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= -0.32 F(o=-2.7,f=-0.32) USER MOD Set 1.2: A 17 THR OG1 : rot 178:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-1.3!) 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= -0.553 USER MOD ----------------------------------------------------------------- ATOM 15 N TRP A 2 6.100 -0.642 3.407 1.00 0.00 N ATOM 16 CA TRP A 2 5.123 0.439 3.379 1.00 0.00 C ATOM 17 C TRP A 2 4.224 0.312 2.155 1.00 0.00 C ATOM 18 O TRP A 2 4.706 0.090 1.044 1.00 0.00 O ATOM 19 CB TRP A 2 5.840 1.790 3.355 1.00 0.00 C ATOM 20 CG TRP A 2 4.831 2.891 3.447 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.382 3.435 4.601 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.142 3.587 2.369 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.460 4.422 4.299 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.278 4.553 2.937 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.182 3.476 0.968 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.482 5.380 2.142 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.381 4.306 0.165 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.533 5.256 0.752 1.00 0.00 C ATOM 0 HA TRP A 2 4.507 0.374 4.276 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.543 1.856 4.186 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.420 1.890 2.438 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.692 3.147 5.595 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.974 4.984 4.998 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.832 2.748 0.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.831 6.111 2.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.419 4.212 -0.910 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.920 5.891 0.130 1.00 0.00 H new ATOM 39 N CYS A 3 2.916 0.451 2.367 1.00 0.00 N ATOM 40 CA CYS A 3 1.953 0.345 1.272 1.00 0.00 C ATOM 41 C CYS A 3 1.132 1.634 1.101 1.00 0.00 C ATOM 42 O CYS A 3 0.946 2.382 2.062 1.00 0.00 O ATOM 43 CB CYS A 3 0.995 -0.820 1.529 1.00 0.00 C ATOM 44 SG CYS A 3 1.925 -2.371 1.586 1.00 0.00 S ATOM 0 H CYS A 3 2.501 0.636 3.280 1.00 0.00 H new ATOM 0 HA CYS A 3 2.522 0.176 0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.465 -0.667 2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.242 -0.865 0.742 1.00 0.00 H new ATOM 49 N GLN A 4 0.654 1.880 -0.112 1.00 0.00 N ATOM 50 CA GLN A 4 -0.126 3.074 -0.387 1.00 0.00 C ATOM 51 C GLN A 4 -1.619 2.817 -0.153 1.00 0.00 C ATOM 52 O GLN A 4 -2.040 1.670 0.000 1.00 0.00 O ATOM 53 CB GLN A 4 0.096 3.525 -1.834 1.00 0.00 C ATOM 54 CG GLN A 4 1.089 2.587 -2.529 1.00 0.00 C ATOM 55 CD GLN A 4 1.374 3.081 -3.943 1.00 0.00 C ATOM 56 OE1 GLN A 4 0.898 4.144 -4.341 1.00 0.00 O ATOM 57 NE2 GLN A 4 2.130 2.366 -4.731 1.00 0.00 N ATOM 0 H GLN A 4 0.793 1.269 -0.917 1.00 0.00 H new ATOM 0 HA GLN A 4 0.204 3.859 0.293 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.852 3.528 -2.372 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.475 4.547 -1.851 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.016 2.539 -1.958 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.683 1.576 -2.563 1.00 0.00 H new ATOM 0 HE21 GLN A 4 2.523 1.485 -4.399 1.00 0.00 H new ATOM 0 HE22 GLN A 4 2.327 2.688 -5.679 1.00 0.00 H new ATOM 66 N PRO A 5 -2.423 3.860 -0.128 1.00 0.00 N ATOM 67 CA PRO A 5 -3.895 3.732 0.081 1.00 0.00 C ATOM 68 C PRO A 5 -4.539 2.838 -0.973 1.00 0.00 C ATOM 69 O PRO A 5 -4.205 2.914 -2.155 1.00 0.00 O ATOM 70 CB PRO A 5 -4.426 5.163 -0.061 1.00 0.00 C ATOM 71 CG PRO A 5 -3.250 6.058 0.123 1.00 0.00 C ATOM 72 CD PRO A 5 -2.018 5.266 -0.294 1.00 0.00 C ATOM 0 HA PRO A 5 -4.122 3.280 1.046 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.882 5.314 -1.039 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.194 5.370 0.684 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.352 6.959 -0.482 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.169 6.379 1.161 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.736 5.481 -1.325 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.158 5.509 0.329 1.00 0.00 H new ATOM 80 N GLY A 6 -5.468 2.003 -0.537 1.00 0.00 N ATOM 81 CA GLY A 6 -6.165 1.102 -1.448 1.00 0.00 C ATOM 82 C GLY A 6 -5.338 -0.150 -1.734 1.00 0.00 C ATOM 83 O GLY A 6 -5.767 -1.026 -2.485 1.00 0.00 O ATOM 0 H GLY A 6 -5.758 1.928 0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.124 0.816 -1.016 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.378 1.621 -2.383 1.00 0.00 H new ATOM 87 N TYR A 7 -4.156 -0.229 -1.127 1.00 0.00 N ATOM 88 CA TYR A 7 -3.273 -1.379 -1.314 1.00 0.00 C ATOM 89 C TYR A 7 -2.921 -2.010 0.027 1.00 0.00 C ATOM 90 O TYR A 7 -3.124 -1.413 1.083 1.00 0.00 O ATOM 91 CB TYR A 7 -1.987 -0.957 -2.021 1.00 0.00 C ATOM 92 CG TYR A 7 -2.244 -0.799 -3.498 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.043 0.250 -3.968 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.695 -1.719 -4.399 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.291 0.380 -5.340 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.943 -1.589 -5.771 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.741 -0.540 -6.241 1.00 0.00 C ATOM 98 OH TYR A 7 -2.986 -0.412 -7.593 1.00 0.00 O ATOM 0 H TYR A 7 -3.787 0.488 -0.502 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.801 -2.109 -1.928 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.623 -0.018 -1.604 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.209 -1.702 -1.856 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.468 0.959 -3.273 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.080 -2.529 -4.036 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.906 1.190 -5.703 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.519 -2.298 -6.466 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.530 -1.131 -8.078 1.00 0.00 H new ATOM 108 N ALA A 8 -2.387 -3.218 -0.027 1.00 0.00 N ATOM 109 CA ALA A 8 -1.994 -3.928 1.184 1.00 0.00 C ATOM 110 C ALA A 8 -0.736 -4.751 0.928 1.00 0.00 C ATOM 111 O ALA A 8 -0.612 -5.405 -0.107 1.00 0.00 O ATOM 112 CB ALA A 8 -3.125 -4.844 1.654 1.00 0.00 C ATOM 0 H ALA A 8 -2.215 -3.729 -0.893 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.787 -3.194 1.963 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.817 -5.368 2.559 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.013 -4.248 1.864 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.352 -5.571 0.874 1.00 0.00 H new ATOM 118 N TYR A 9 0.192 -4.716 1.876 1.00 0.00 N ATOM 119 CA TYR A 9 1.436 -5.455 1.733 1.00 0.00 C ATOM 120 C TYR A 9 1.161 -6.896 1.341 1.00 0.00 C ATOM 121 O TYR A 9 0.245 -7.529 1.867 1.00 0.00 O ATOM 122 CB TYR A 9 2.239 -5.423 3.036 1.00 0.00 C ATOM 123 CG TYR A 9 3.488 -6.284 2.902 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.300 -6.185 1.767 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.823 -7.178 3.927 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.447 -6.981 1.655 1.00 0.00 C ATOM 127 CE2 TYR A 9 4.969 -7.972 3.815 1.00 0.00 C ATOM 128 CZ TYR A 9 5.782 -7.874 2.679 1.00 0.00 C ATOM 129 OH TYR A 9 6.912 -8.658 2.569 1.00 0.00 O ATOM 0 H TYR A 9 0.107 -4.188 2.745 1.00 0.00 H new ATOM 0 HA TYR A 9 2.019 -4.977 0.946 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.519 -4.397 3.275 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.625 -5.786 3.860 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.042 -5.495 0.977 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.197 -7.254 4.803 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.073 -6.906 0.778 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.227 -8.661 4.605 1.00 0.00 H new ATOM 0 HH TYR A 9 6.999 -9.221 3.367 1.00 0.00 H new ATOM 139 N ASN A 10 1.956 -7.404 0.405 1.00 0.00 N ATOM 140 CA ASN A 10 1.790 -8.770 -0.065 1.00 0.00 C ATOM 141 C ASN A 10 3.066 -9.591 0.207 1.00 0.00 C ATOM 142 O ASN A 10 3.965 -9.657 -0.632 1.00 0.00 O ATOM 143 CB ASN A 10 1.484 -8.760 -1.561 1.00 0.00 C ATOM 144 CG ASN A 10 0.539 -9.907 -1.892 1.00 0.00 C ATOM 145 OD1 ASN A 10 1.028 -11.044 -2.305 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.678 -9.765 -1.771 1.00 0.00 N flip ATOM 0 H ASN A 10 2.717 -6.891 -0.040 1.00 0.00 H new ATOM 0 HA ASN A 10 0.961 -9.232 0.471 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.033 -7.809 -1.845 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.407 -8.858 -2.133 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.058 -8.875 -1.448 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.306 -10.537 -1.994 1.00 0.00 H new ATOM 153 N PRO A 11 3.162 -10.208 1.364 1.00 0.00 N ATOM 154 CA PRO A 11 4.350 -11.030 1.751 1.00 0.00 C ATOM 155 C PRO A 11 4.490 -12.281 0.887 1.00 0.00 C ATOM 156 O PRO A 11 5.419 -13.068 1.071 1.00 0.00 O ATOM 157 CB PRO A 11 4.091 -11.422 3.211 1.00 0.00 C ATOM 158 CG PRO A 11 2.894 -10.652 3.669 1.00 0.00 C ATOM 159 CD PRO A 11 2.149 -10.189 2.425 1.00 0.00 C ATOM 0 HA PRO A 11 5.276 -10.472 1.616 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.915 -12.494 3.296 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.957 -11.191 3.831 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.252 -11.275 4.292 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.196 -9.798 4.276 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.316 -10.852 2.191 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.733 -9.190 2.560 1.00 0.00 H new ATOM 167 N VAL A 12 3.562 -12.463 -0.047 1.00 0.00 N ATOM 168 CA VAL A 12 3.592 -13.633 -0.919 1.00 0.00 C ATOM 169 C VAL A 12 4.115 -13.256 -2.293 1.00 0.00 C ATOM 170 O VAL A 12 4.560 -14.112 -3.058 1.00 0.00 O ATOM 171 CB VAL A 12 2.186 -14.229 -1.051 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.266 -15.590 -1.754 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.574 -14.408 0.340 1.00 0.00 C ATOM 0 H VAL A 12 2.787 -11.823 -0.219 1.00 0.00 H new ATOM 0 HA VAL A 12 4.257 -14.375 -0.477 1.00 0.00 H new ATOM 0 HB VAL A 12 1.563 -13.555 -1.639 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.265 -16.011 -1.846 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.699 -15.462 -2.746 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.891 -16.265 -1.170 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.574 -14.832 0.246 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.199 -15.080 0.929 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.512 -13.440 0.838 1.00 0.00 H new ATOM 183 N LEU A 13 4.057 -11.968 -2.596 1.00 0.00 N ATOM 184 CA LEU A 13 4.538 -11.472 -3.874 1.00 0.00 C ATOM 185 C LEU A 13 5.833 -10.689 -3.667 1.00 0.00 C ATOM 186 O LEU A 13 6.780 -10.821 -4.442 1.00 0.00 O ATOM 187 CB LEU A 13 3.448 -10.610 -4.547 1.00 0.00 C ATOM 188 CG LEU A 13 4.066 -9.387 -5.231 1.00 0.00 C ATOM 189 CD1 LEU A 13 5.048 -9.837 -6.320 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.967 -8.544 -5.876 1.00 0.00 C ATOM 0 H LEU A 13 3.683 -11.250 -1.976 1.00 0.00 H new ATOM 0 HA LEU A 13 4.755 -12.309 -4.538 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.907 -11.208 -5.281 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.722 -10.287 -3.801 1.00 0.00 H new ATOM 0 HG LEU A 13 4.593 -8.797 -4.482 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.483 -8.961 -6.802 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.840 -10.435 -5.871 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.519 -10.434 -7.063 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.412 -7.675 -6.361 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.438 -9.142 -6.618 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.266 -8.212 -5.110 1.00 0.00 H new ATOM 202 N GLY A 14 5.865 -9.879 -2.605 1.00 0.00 N ATOM 203 CA GLY A 14 7.052 -9.086 -2.289 1.00 0.00 C ATOM 204 C GLY A 14 6.756 -7.582 -2.246 1.00 0.00 C ATOM 205 O GLY A 14 7.641 -6.785 -1.935 1.00 0.00 O ATOM 0 H GLY A 14 5.088 -9.757 -1.955 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.451 -9.403 -1.325 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.824 -9.280 -3.033 1.00 0.00 H new ATOM 209 N ILE A 15 5.518 -7.199 -2.557 1.00 0.00 N ATOM 210 CA ILE A 15 5.134 -5.789 -2.542 1.00 0.00 C ATOM 211 C ILE A 15 3.668 -5.638 -2.157 1.00 0.00 C ATOM 212 O ILE A 15 3.024 -6.607 -1.760 1.00 0.00 O ATOM 213 CB ILE A 15 5.369 -5.148 -3.915 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.625 -5.946 -4.999 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.867 -5.154 -4.225 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.191 -5.006 -6.124 1.00 0.00 C ATOM 0 H ILE A 15 4.770 -7.840 -2.820 1.00 0.00 H new ATOM 0 HA ILE A 15 5.753 -5.282 -1.802 1.00 0.00 H new ATOM 0 HB ILE A 15 4.996 -4.124 -3.902 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.271 -6.729 -5.395 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.754 -6.439 -4.568 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.038 -4.699 -5.201 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.399 -4.586 -3.461 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.233 -6.181 -4.234 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.664 -5.575 -6.890 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.529 -4.239 -5.722 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.070 -4.533 -6.563 1.00 0.00 H new ATOM 228 N CYS A 16 3.144 -4.419 -2.280 1.00 0.00 N ATOM 229 CA CYS A 16 1.757 -4.164 -1.944 1.00 0.00 C ATOM 230 C CYS A 16 0.874 -4.348 -3.166 1.00 0.00 C ATOM 231 O CYS A 16 1.259 -4.010 -4.286 1.00 0.00 O ATOM 232 CB CYS A 16 1.613 -2.743 -1.406 1.00 0.00 C ATOM 233 SG CYS A 16 2.907 -2.429 -0.179 1.00 0.00 S ATOM 0 H CYS A 16 3.660 -3.603 -2.608 1.00 0.00 H new ATOM 0 HA CYS A 16 1.442 -4.874 -1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.688 -2.024 -2.222 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.629 -2.611 -0.955 1.00 0.00 H new ATOM 238 N THR A 17 -0.314 -4.887 -2.935 1.00 0.00 N ATOM 239 CA THR A 17 -1.267 -5.122 -4.017 1.00 0.00 C ATOM 240 C THR A 17 -2.633 -4.553 -3.660 1.00 0.00 C ATOM 241 O THR A 17 -2.981 -4.442 -2.485 1.00 0.00 O ATOM 242 CB THR A 17 -1.399 -6.620 -4.293 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.882 -7.279 -3.130 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.035 -7.185 -4.672 1.00 0.00 C ATOM 0 H THR A 17 -0.643 -5.170 -2.012 1.00 0.00 H new ATOM 0 HA THR A 17 -0.894 -4.621 -4.911 1.00 0.00 H new ATOM 0 HB THR A 17 -2.100 -6.779 -5.113 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.998 -8.234 -3.319 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.126 -8.253 -4.869 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.332 -6.681 -5.566 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.665 -7.026 -3.852 1.00 0.00 H new ATOM 252 N ILE A 18 -3.401 -4.193 -4.676 1.00 0.00 N ATOM 253 CA ILE A 18 -4.718 -3.635 -4.452 1.00 0.00 C ATOM 254 C ILE A 18 -5.553 -4.583 -3.595 1.00 0.00 C ATOM 255 O ILE A 18 -5.580 -5.791 -3.833 1.00 0.00 O ATOM 256 CB ILE A 18 -5.401 -3.381 -5.794 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.532 -2.370 -5.616 1.00 0.00 C ATOM 258 CG2 ILE A 18 -5.977 -4.689 -6.319 1.00 0.00 C ATOM 259 CD1 ILE A 18 -6.820 -1.697 -6.950 1.00 0.00 C ATOM 0 H ILE A 18 -3.134 -4.278 -5.657 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.623 -2.688 -3.920 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.671 -2.986 -6.501 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.428 -2.870 -5.247 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.254 -1.624 -4.872 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.466 -4.513 -7.277 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.174 -5.414 -6.449 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.705 -5.078 -5.607 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.627 -0.975 -6.826 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.924 -1.184 -7.300 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.116 -2.450 -7.681 1.00 0.00 H new ATOM 271 N THR A 19 -6.228 -4.026 -2.595 1.00 0.00 N ATOM 272 CA THR A 19 -7.054 -4.830 -1.698 1.00 0.00 C ATOM 273 C THR A 19 -8.482 -4.938 -2.218 1.00 0.00 C ATOM 274 O THR A 19 -8.874 -4.218 -3.135 1.00 0.00 O ATOM 275 CB THR A 19 -7.063 -4.211 -0.298 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.253 -4.587 0.379 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.995 -2.688 -0.406 1.00 0.00 C ATOM 0 H THR A 19 -6.221 -3.028 -2.385 1.00 0.00 H new ATOM 0 HA THR A 19 -6.626 -5.831 -1.652 1.00 0.00 H new ATOM 0 HB THR A 19 -6.198 -4.570 0.260 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.258 -4.192 1.276 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.002 -2.252 0.593 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.079 -2.400 -0.921 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.856 -2.324 -0.967 1.00 0.00 H new ATOM 285 N LEU A 20 -9.259 -5.842 -1.624 1.00 0.00 N ATOM 286 CA LEU A 20 -10.637 -6.037 -2.035 1.00 0.00 C ATOM 287 C LEU A 20 -11.481 -4.816 -1.675 1.00 0.00 C ATOM 288 O LEU A 20 -12.620 -4.684 -2.119 1.00 0.00 O ATOM 289 CB LEU A 20 -11.209 -7.284 -1.356 1.00 0.00 C ATOM 290 CG LEU A 20 -10.765 -8.545 -2.118 1.00 0.00 C ATOM 291 CD1 LEU A 20 -11.440 -8.601 -3.495 1.00 0.00 C ATOM 292 CD2 LEU A 20 -9.246 -8.515 -2.302 1.00 0.00 C ATOM 0 H LEU A 20 -8.954 -6.446 -0.860 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.663 -6.171 -3.116 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.868 -7.334 -0.322 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -12.297 -7.228 -1.331 1.00 0.00 H new ATOM 0 HG LEU A 20 -11.055 -9.426 -1.545 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -11.116 -9.498 -4.023 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -12.522 -8.625 -3.369 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -11.161 -7.720 -4.073 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.927 -9.407 -2.842 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -8.966 -7.628 -2.870 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.762 -8.489 -1.326 1.00 0.00 H new