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= -0.171 F(o=-1.6,f=-0.15) USER MOD Set 1.2: A 17 THR OG1 : rot 171:sc= 0.0257 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 165:sc= -0.225 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.178 USER MOD ----------------------------------------------------------------- ATOM 15 N TRP A 2 6.053 -0.529 3.468 1.00 0.00 N ATOM 16 CA TRP A 2 5.074 0.549 3.398 1.00 0.00 C ATOM 17 C TRP A 2 4.188 0.385 2.168 1.00 0.00 C ATOM 18 O TRP A 2 4.684 0.145 1.066 1.00 0.00 O ATOM 19 CB TRP A 2 5.787 1.901 3.340 1.00 0.00 C ATOM 20 CG TRP A 2 4.776 3.001 3.384 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.310 3.582 4.513 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.099 3.660 2.275 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.390 4.555 4.168 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.226 4.642 2.799 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.158 3.503 0.878 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.440 5.440 1.968 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.368 4.305 0.038 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.510 5.272 0.582 1.00 0.00 C ATOM 0 HA TRP A 2 4.450 0.508 4.291 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.479 1.995 4.177 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.379 1.973 2.427 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.608 3.328 5.519 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.893 5.137 4.842 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.815 2.761 0.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.781 6.183 2.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.422 4.176 -1.033 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.905 5.886 -0.069 1.00 0.00 H new ATOM 39 N CYS A 3 2.877 0.513 2.365 1.00 0.00 N ATOM 40 CA CYS A 3 1.925 0.373 1.266 1.00 0.00 C ATOM 41 C CYS A 3 1.112 1.651 1.087 1.00 0.00 C ATOM 42 O CYS A 3 0.900 2.400 2.040 1.00 0.00 O ATOM 43 CB CYS A 3 0.979 -0.795 1.539 1.00 0.00 C ATOM 44 SG CYS A 3 1.928 -2.332 1.647 1.00 0.00 S ATOM 0 H CYS A 3 2.452 0.712 3.271 1.00 0.00 H new ATOM 0 HA CYS A 3 2.487 0.183 0.352 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.435 -0.626 2.468 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.237 -0.869 0.744 1.00 0.00 H new ATOM 49 N GLN A 4 0.658 1.892 -0.138 1.00 0.00 N ATOM 50 CA GLN A 4 -0.124 3.078 -0.428 1.00 0.00 C ATOM 51 C GLN A 4 -1.615 2.816 -0.191 1.00 0.00 C ATOM 52 O GLN A 4 -2.028 1.670 -0.019 1.00 0.00 O ATOM 53 CB GLN A 4 0.099 3.513 -1.880 1.00 0.00 C ATOM 54 CG GLN A 4 1.104 2.576 -2.560 1.00 0.00 C ATOM 55 CD GLN A 4 1.413 3.073 -3.967 1.00 0.00 C ATOM 56 OE1 GLN A 4 1.758 4.240 -4.151 1.00 0.00 O ATOM 57 NE2 GLN A 4 1.313 2.251 -4.976 1.00 0.00 N ATOM 0 H GLN A 4 0.819 1.282 -0.940 1.00 0.00 H new ATOM 0 HA GLN A 4 0.201 3.874 0.242 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.847 3.500 -2.422 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.468 4.538 -1.908 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.021 2.527 -1.974 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.699 1.565 -2.604 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.027 1.284 -4.820 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.521 2.575 -5.920 1.00 0.00 H new ATOM 66 N PRO A 5 -2.427 3.852 -0.183 1.00 0.00 N ATOM 67 CA PRO A 5 -3.899 3.717 0.031 1.00 0.00 C ATOM 68 C PRO A 5 -4.541 2.807 -1.012 1.00 0.00 C ATOM 69 O PRO A 5 -4.216 2.877 -2.198 1.00 0.00 O ATOM 70 CB PRO A 5 -4.441 5.138 -0.124 1.00 0.00 C ATOM 71 CG PRO A 5 -3.270 6.039 0.054 1.00 0.00 C ATOM 72 CD PRO A 5 -2.036 5.257 -0.375 1.00 0.00 C ATOM 0 HA PRO A 5 -4.119 3.274 1.002 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.897 5.278 -1.104 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.211 5.346 0.619 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.383 6.941 -0.547 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.183 6.357 1.093 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.774 5.461 -1.413 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.167 5.517 0.230 1.00 0.00 H new ATOM 80 N GLY A 6 -5.459 1.969 -0.562 1.00 0.00 N ATOM 81 CA GLY A 6 -6.154 1.053 -1.461 1.00 0.00 C ATOM 82 C GLY A 6 -5.325 -0.201 -1.729 1.00 0.00 C ATOM 83 O GLY A 6 -5.754 -1.089 -2.468 1.00 0.00 O ATOM 0 H GLY A 6 -5.742 1.901 0.416 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.113 0.771 -1.026 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.368 1.558 -2.403 1.00 0.00 H new ATOM 87 N TYR A 7 -4.141 -0.270 -1.121 1.00 0.00 N ATOM 88 CA TYR A 7 -3.256 -1.421 -1.292 1.00 0.00 C ATOM 89 C TYR A 7 -2.917 -2.045 0.054 1.00 0.00 C ATOM 90 O TYR A 7 -3.119 -1.439 1.106 1.00 0.00 O ATOM 91 CB TYR A 7 -1.962 -1.003 -1.989 1.00 0.00 C ATOM 92 CG TYR A 7 -2.212 -0.850 -3.468 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.016 0.193 -3.945 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.642 -1.761 -4.366 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.251 0.323 -5.319 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.877 -1.631 -5.740 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.682 -0.588 -6.216 1.00 0.00 C ATOM 98 OH TYR A 7 -2.914 -0.460 -7.570 1.00 0.00 O ATOM 0 H TYR A 7 -3.773 0.456 -0.507 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.779 -2.154 -1.906 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.599 -0.064 -1.572 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.186 -1.749 -1.816 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.455 0.897 -3.253 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.021 -2.564 -3.998 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.872 1.127 -5.687 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.438 -2.334 -6.432 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.445 -1.173 -8.051 1.00 0.00 H new ATOM 108 N ALA A 8 -2.398 -3.260 0.005 1.00 0.00 N ATOM 109 CA ALA A 8 -2.016 -3.967 1.219 1.00 0.00 C ATOM 110 C ALA A 8 -0.746 -4.773 0.982 1.00 0.00 C ATOM 111 O ALA A 8 -0.606 -5.447 -0.038 1.00 0.00 O ATOM 112 CB ALA A 8 -3.139 -4.901 1.666 1.00 0.00 C ATOM 0 H ALA A 8 -2.231 -3.777 -0.858 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.832 -3.231 2.002 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.838 -5.422 2.575 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.040 -4.319 1.862 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.341 -5.629 0.880 1.00 0.00 H new ATOM 118 N TYR A 9 0.176 -4.700 1.929 1.00 0.00 N ATOM 119 CA TYR A 9 1.430 -5.421 1.805 1.00 0.00 C ATOM 120 C TYR A 9 1.185 -6.869 1.410 1.00 0.00 C ATOM 121 O TYR A 9 0.298 -7.529 1.953 1.00 0.00 O ATOM 122 CB TYR A 9 2.199 -5.376 3.121 1.00 0.00 C ATOM 123 CG TYR A 9 3.352 -6.356 3.068 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.180 -6.422 1.940 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.592 -7.194 4.163 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.247 -7.329 1.909 1.00 0.00 C ATOM 127 CE2 TYR A 9 4.659 -8.100 4.131 1.00 0.00 C ATOM 128 CZ TYR A 9 5.487 -8.167 3.004 1.00 0.00 C ATOM 129 OH TYR A 9 6.541 -9.057 2.975 1.00 0.00 O ATOM 0 H TYR A 9 0.080 -4.153 2.785 1.00 0.00 H new ATOM 0 HA TYR A 9 2.019 -4.939 1.025 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.573 -4.368 3.301 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.536 -5.623 3.950 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.996 -5.774 1.095 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.954 -7.142 5.033 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.885 -7.382 1.039 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.843 -8.747 4.976 1.00 0.00 H new ATOM 0 HH TYR A 9 6.717 -9.385 3.881 1.00 0.00 H new ATOM 139 N ASN A 10 1.975 -7.353 0.455 1.00 0.00 N ATOM 140 CA ASN A 10 1.835 -8.723 -0.018 1.00 0.00 C ATOM 141 C ASN A 10 3.130 -9.529 0.225 1.00 0.00 C ATOM 142 O ASN A 10 4.054 -9.483 -0.587 1.00 0.00 O ATOM 143 CB ASN A 10 1.504 -8.715 -1.505 1.00 0.00 C ATOM 144 CG ASN A 10 0.539 -9.850 -1.820 1.00 0.00 C ATOM 145 OD1 ASN A 10 1.007 -11.015 -2.178 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.677 -9.673 -1.732 1.00 0.00 N flip ATOM 0 H ASN A 10 2.714 -6.819 -0.003 1.00 0.00 H new ATOM 0 HA ASN A 10 1.028 -9.200 0.538 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.060 -7.759 -1.784 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.416 -8.826 -2.091 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.041 -8.762 -1.452 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.320 -10.437 -1.939 1.00 0.00 H new ATOM 153 N PRO A 11 3.220 -10.254 1.325 1.00 0.00 N ATOM 154 CA PRO A 11 4.429 -11.062 1.662 1.00 0.00 C ATOM 155 C PRO A 11 4.543 -12.322 0.814 1.00 0.00 C ATOM 156 O PRO A 11 5.488 -13.098 0.963 1.00 0.00 O ATOM 157 CB PRO A 11 4.246 -11.410 3.150 1.00 0.00 C ATOM 158 CG PRO A 11 2.781 -11.319 3.409 1.00 0.00 C ATOM 159 CD PRO A 11 2.184 -10.377 2.365 1.00 0.00 C ATOM 0 HA PRO A 11 5.348 -10.511 1.464 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.620 -12.410 3.367 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.799 -10.718 3.785 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.319 -12.304 3.344 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.593 -10.944 4.415 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.258 -10.779 1.954 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.944 -9.407 2.800 1.00 0.00 H new ATOM 167 N VAL A 12 3.580 -12.517 -0.074 1.00 0.00 N ATOM 168 CA VAL A 12 3.584 -13.688 -0.939 1.00 0.00 C ATOM 169 C VAL A 12 4.078 -13.307 -2.320 1.00 0.00 C ATOM 170 O VAL A 12 4.486 -14.167 -3.104 1.00 0.00 O ATOM 171 CB VAL A 12 2.175 -14.278 -1.040 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.238 -15.606 -1.797 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.615 -14.515 0.364 1.00 0.00 C ATOM 0 H VAL A 12 2.791 -11.885 -0.215 1.00 0.00 H new ATOM 0 HA VAL A 12 4.251 -14.437 -0.511 1.00 0.00 H new ATOM 0 HB VAL A 12 1.526 -13.583 -1.573 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.237 -16.030 -1.872 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.635 -15.436 -2.798 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.887 -16.299 -1.262 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.612 -14.935 0.290 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.261 -15.210 0.901 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.573 -13.569 0.903 1.00 0.00 H new ATOM 183 N LEU A 13 4.038 -12.011 -2.610 1.00 0.00 N ATOM 184 CA LEU A 13 4.493 -11.506 -3.894 1.00 0.00 C ATOM 185 C LEU A 13 5.799 -10.730 -3.718 1.00 0.00 C ATOM 186 O LEU A 13 6.735 -10.887 -4.503 1.00 0.00 O ATOM 187 CB LEU A 13 3.399 -10.627 -4.530 1.00 0.00 C ATOM 188 CG LEU A 13 4.011 -9.403 -5.218 1.00 0.00 C ATOM 189 CD1 LEU A 13 4.971 -9.850 -6.327 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.905 -8.555 -5.836 1.00 0.00 C ATOM 0 H LEU A 13 3.695 -11.294 -1.971 1.00 0.00 H new ATOM 0 HA LEU A 13 4.687 -12.343 -4.565 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.833 -11.212 -5.255 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.695 -10.304 -3.763 1.00 0.00 H new ATOM 0 HG LEU A 13 4.556 -8.819 -4.476 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.402 -8.973 -6.811 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.769 -10.455 -5.896 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.426 -10.440 -7.064 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.344 -7.685 -6.325 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.360 -9.147 -6.571 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.220 -8.225 -5.055 1.00 0.00 H new ATOM 202 N GLY A 14 5.854 -9.898 -2.670 1.00 0.00 N ATOM 203 CA GLY A 14 7.052 -9.107 -2.384 1.00 0.00 C ATOM 204 C GLY A 14 6.765 -7.600 -2.336 1.00 0.00 C ATOM 205 O GLY A 14 7.676 -6.805 -2.109 1.00 0.00 O ATOM 0 H GLY A 14 5.087 -9.757 -2.012 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.473 -9.424 -1.430 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.805 -9.306 -3.146 1.00 0.00 H new ATOM 209 N ILE A 15 5.508 -7.212 -2.548 1.00 0.00 N ATOM 210 CA ILE A 15 5.139 -5.801 -2.518 1.00 0.00 C ATOM 211 C ILE A 15 3.680 -5.646 -2.109 1.00 0.00 C ATOM 212 O ILE A 15 3.045 -6.610 -1.703 1.00 0.00 O ATOM 213 CB ILE A 15 5.349 -5.160 -3.890 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.588 -5.960 -4.962 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.841 -5.160 -4.230 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.161 -5.024 -6.087 1.00 0.00 C ATOM 0 H ILE A 15 4.736 -7.850 -2.741 1.00 0.00 H new ATOM 0 HA ILE A 15 5.776 -5.300 -1.789 1.00 0.00 H new ATOM 0 HB ILE A 15 4.975 -4.136 -3.867 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.222 -6.754 -5.356 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.714 -6.439 -4.521 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.991 -4.703 -5.208 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.386 -4.592 -3.476 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.210 -6.185 -4.248 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.622 -5.590 -6.847 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.512 -4.246 -5.686 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.043 -4.566 -6.534 1.00 0.00 H new ATOM 228 N CYS A 16 3.155 -4.429 -2.229 1.00 0.00 N ATOM 229 CA CYS A 16 1.768 -4.170 -1.879 1.00 0.00 C ATOM 230 C CYS A 16 0.876 -4.352 -3.101 1.00 0.00 C ATOM 231 O CYS A 16 1.250 -3.994 -4.218 1.00 0.00 O ATOM 232 CB CYS A 16 1.627 -2.746 -1.341 1.00 0.00 C ATOM 233 SG CYS A 16 2.917 -2.434 -0.111 1.00 0.00 S ATOM 0 H CYS A 16 3.668 -3.614 -2.564 1.00 0.00 H new ATOM 0 HA CYS A 16 1.460 -4.877 -1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.707 -2.028 -2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.642 -2.611 -0.893 1.00 0.00 H new ATOM 238 N THR A 17 -0.305 -4.913 -2.869 1.00 0.00 N ATOM 239 CA THR A 17 -1.265 -5.153 -3.951 1.00 0.00 C ATOM 240 C THR A 17 -2.625 -4.561 -3.610 1.00 0.00 C ATOM 241 O THR A 17 -2.972 -4.412 -2.440 1.00 0.00 O ATOM 242 CB THR A 17 -1.420 -6.653 -4.200 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.867 -7.290 -3.012 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.078 -7.235 -4.622 1.00 0.00 C ATOM 0 H THR A 17 -0.624 -5.211 -1.947 1.00 0.00 H new ATOM 0 HA THR A 17 -0.882 -4.670 -4.850 1.00 0.00 H new ATOM 0 HB THR A 17 -2.152 -6.818 -4.991 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.104 -8.220 -3.209 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.185 -8.305 -4.800 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.259 -6.747 -5.536 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.655 -7.071 -3.832 1.00 0.00 H new ATOM 252 N ILE A 18 -3.394 -4.224 -4.637 1.00 0.00 N ATOM 253 CA ILE A 18 -4.704 -3.648 -4.430 1.00 0.00 C ATOM 254 C ILE A 18 -5.567 -4.579 -3.588 1.00 0.00 C ATOM 255 O ILE A 18 -5.650 -5.777 -3.858 1.00 0.00 O ATOM 256 CB ILE A 18 -5.373 -3.387 -5.780 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.522 -2.395 -5.599 1.00 0.00 C ATOM 258 CG2 ILE A 18 -5.924 -4.701 -6.329 1.00 0.00 C ATOM 259 CD1 ILE A 18 -6.801 -1.706 -6.924 1.00 0.00 C ATOM 0 H ILE A 18 -3.130 -4.341 -5.615 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.594 -2.704 -3.897 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.642 -2.973 -6.475 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.415 -2.914 -5.250 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.265 -1.657 -4.839 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.402 -4.521 -7.292 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.108 -5.413 -6.457 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.655 -5.109 -5.631 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.620 -0.997 -6.800 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.908 -1.175 -7.253 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.076 -2.451 -7.671 1.00 0.00 H new ATOM 271 N THR A 19 -6.207 -4.019 -2.568 1.00 0.00 N ATOM 272 CA THR A 19 -7.061 -4.810 -1.690 1.00 0.00 C ATOM 273 C THR A 19 -8.497 -4.829 -2.207 1.00 0.00 C ATOM 274 O THR A 19 -8.892 -3.978 -3.004 1.00 0.00 O ATOM 275 CB THR A 19 -7.036 -4.235 -0.273 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.215 -4.624 0.417 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.957 -2.712 -0.340 1.00 0.00 C ATOM 0 H THR A 19 -6.152 -3.029 -2.330 1.00 0.00 H new ATOM 0 HA THR A 19 -6.679 -5.831 -1.674 1.00 0.00 H new ATOM 0 HB THR A 19 -6.164 -4.617 0.259 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.198 -4.257 1.326 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.939 -2.304 0.671 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.049 -2.418 -0.866 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.826 -2.326 -0.872 1.00 0.00 H new ATOM 285 N LEU A 20 -9.278 -5.801 -1.747 1.00 0.00 N ATOM 286 CA LEU A 20 -10.664 -5.920 -2.167 1.00 0.00 C ATOM 287 C LEU A 20 -11.490 -4.747 -1.642 1.00 0.00 C ATOM 288 O LEU A 20 -12.567 -4.453 -2.159 1.00 0.00 O ATOM 289 CB LEU A 20 -11.248 -7.239 -1.651 1.00 0.00 C ATOM 290 CG LEU A 20 -10.825 -8.401 -2.569 1.00 0.00 C ATOM 291 CD1 LEU A 20 -11.480 -8.255 -3.951 1.00 0.00 C ATOM 292 CD2 LEU A 20 -9.303 -8.388 -2.727 1.00 0.00 C ATOM 0 H LEU A 20 -8.973 -6.515 -1.085 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.700 -5.907 -3.256 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.903 -7.425 -0.634 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -12.335 -7.174 -1.612 1.00 0.00 H new ATOM 0 HG LEU A 20 -11.147 -9.342 -2.123 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -11.172 -9.083 -4.589 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -12.565 -8.265 -3.842 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -11.169 -7.313 -4.403 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.998 -9.209 -3.376 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -8.991 -7.441 -3.168 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.835 -8.505 -1.750 1.00 0.00 H new