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= -0.229 F(o=-2.1,f=-0.23) USER MOD Set 1.2: A 17 THR OG1 : rot 174:sc= 0.00239 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 165:sc= -0.175 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0218 USER MOD ----------------------------------------------------------------- ATOM 15 N TRP A 2 6.032 -0.389 3.858 1.00 0.00 N ATOM 16 CA TRP A 2 5.109 0.720 3.637 1.00 0.00 C ATOM 17 C TRP A 2 4.320 0.508 2.350 1.00 0.00 C ATOM 18 O TRP A 2 4.897 0.228 1.299 1.00 0.00 O ATOM 19 CB TRP A 2 5.883 2.035 3.547 1.00 0.00 C ATOM 20 CG TRP A 2 4.922 3.166 3.375 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.354 3.868 4.382 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.407 3.737 2.137 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.523 4.833 3.841 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.523 4.793 2.461 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.621 3.446 0.778 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.873 5.532 1.473 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.967 4.187 -0.220 1.00 0.00 C ATOM 28 CH2 TRP A 2 3.095 5.229 0.127 1.00 0.00 C ATOM 0 HA TRP A 2 4.415 0.763 4.477 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.477 2.182 4.449 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.579 2.004 2.708 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.522 3.702 5.436 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.977 5.493 4.394 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.293 2.647 0.500 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.202 6.333 1.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 4.137 3.953 -1.261 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.596 5.796 -0.645 1.00 0.00 H new ATOM 39 N CYS A 3 2.999 0.644 2.444 1.00 0.00 N ATOM 40 CA CYS A 3 2.132 0.465 1.283 1.00 0.00 C ATOM 41 C CYS A 3 1.272 1.712 1.038 1.00 0.00 C ATOM 42 O CYS A 3 0.897 2.425 1.968 1.00 0.00 O ATOM 43 CB CYS A 3 1.232 -0.752 1.485 1.00 0.00 C ATOM 44 SG CYS A 3 2.233 -2.256 1.426 1.00 0.00 S ATOM 0 H CYS A 3 2.508 0.876 3.307 1.00 0.00 H new ATOM 0 HA CYS A 3 2.765 0.308 0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.717 -0.682 2.443 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.464 -0.783 0.712 1.00 0.00 H new ATOM 49 N GLN A 4 0.955 1.945 -0.230 1.00 0.00 N ATOM 50 CA GLN A 4 0.140 3.070 -0.617 1.00 0.00 C ATOM 51 C GLN A 4 -1.319 2.823 -0.234 1.00 0.00 C ATOM 52 O GLN A 4 -1.732 1.685 -0.006 1.00 0.00 O ATOM 53 CB GLN A 4 0.254 3.296 -2.128 1.00 0.00 C ATOM 54 CG GLN A 4 1.143 2.222 -2.763 1.00 0.00 C ATOM 55 CD GLN A 4 1.274 2.470 -4.262 1.00 0.00 C ATOM 56 OE1 GLN A 4 1.468 3.606 -4.693 1.00 0.00 O ATOM 57 NE2 GLN A 4 1.179 1.463 -5.088 1.00 0.00 N ATOM 0 H GLN A 4 1.258 1.359 -1.008 1.00 0.00 H new ATOM 0 HA GLN A 4 0.493 3.959 -0.094 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.737 3.272 -2.582 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.670 4.284 -2.324 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.128 2.232 -2.297 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.717 1.235 -2.586 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.018 0.522 -4.729 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.266 1.617 -6.093 1.00 0.00 H new ATOM 66 N PRO A 5 -2.099 3.863 -0.158 1.00 0.00 N ATOM 67 CA PRO A 5 -3.537 3.757 0.212 1.00 0.00 C ATOM 68 C PRO A 5 -4.334 2.973 -0.822 1.00 0.00 C ATOM 69 O PRO A 5 -4.141 3.130 -2.027 1.00 0.00 O ATOM 70 CB PRO A 5 -4.011 5.213 0.294 1.00 0.00 C ATOM 71 CG PRO A 5 -3.008 6.012 -0.466 1.00 0.00 C ATOM 72 CD PRO A 5 -1.691 5.245 -0.413 1.00 0.00 C ATOM 0 HA PRO A 5 -3.680 3.216 1.147 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.006 5.325 -0.136 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.072 5.546 1.330 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.330 6.154 -1.498 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.894 7.004 -0.029 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.140 5.333 -1.349 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.041 5.622 0.376 1.00 0.00 H new ATOM 80 N GLY A 6 -5.226 2.125 -0.334 1.00 0.00 N ATOM 81 CA GLY A 6 -6.050 1.307 -1.213 1.00 0.00 C ATOM 82 C GLY A 6 -5.358 -0.020 -1.519 1.00 0.00 C ATOM 83 O GLY A 6 -5.950 -0.917 -2.124 1.00 0.00 O ATOM 0 H GLY A 6 -5.398 1.985 0.662 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.016 1.120 -0.744 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.245 1.844 -2.141 1.00 0.00 H new ATOM 87 N TYR A 7 -4.100 -0.136 -1.091 1.00 0.00 N ATOM 88 CA TYR A 7 -3.326 -1.354 -1.312 1.00 0.00 C ATOM 89 C TYR A 7 -2.995 -2.023 0.014 1.00 0.00 C ATOM 90 O TYR A 7 -3.167 -1.437 1.083 1.00 0.00 O ATOM 91 CB TYR A 7 -2.030 -1.035 -2.057 1.00 0.00 C ATOM 92 CG TYR A 7 -2.322 -0.898 -3.532 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.123 0.152 -3.997 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.790 -1.826 -4.435 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.392 0.274 -5.365 1.00 0.00 C ATOM 96 CE2 TYR A 7 -2.060 -1.705 -5.803 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.861 -0.655 -6.269 1.00 0.00 C ATOM 98 OH TYR A 7 -3.127 -0.536 -7.618 1.00 0.00 O ATOM 0 H TYR A 7 -3.598 0.598 -0.591 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.929 -2.033 -1.915 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.595 -0.112 -1.674 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.298 -1.826 -1.892 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.533 0.868 -3.300 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.171 -2.635 -4.076 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.009 1.085 -5.724 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.650 -2.422 -6.499 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.682 -1.261 -8.104 1.00 0.00 H new ATOM 108 N ALA A 8 -2.516 -3.255 -0.064 1.00 0.00 N ATOM 109 CA ALA A 8 -2.154 -4.002 1.129 1.00 0.00 C ATOM 110 C ALA A 8 -0.859 -4.768 0.896 1.00 0.00 C ATOM 111 O ALA A 8 -0.687 -5.419 -0.134 1.00 0.00 O ATOM 112 CB ALA A 8 -3.270 -4.980 1.500 1.00 0.00 C ATOM 0 H ALA A 8 -2.369 -3.757 -0.940 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.010 -3.298 1.948 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.986 -5.533 2.395 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.190 -4.427 1.691 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.431 -5.678 0.678 1.00 0.00 H new ATOM 118 N TYR A 9 0.045 -4.691 1.861 1.00 0.00 N ATOM 119 CA TYR A 9 1.319 -5.382 1.746 1.00 0.00 C ATOM 120 C TYR A 9 1.107 -6.842 1.382 1.00 0.00 C ATOM 121 O TYR A 9 0.240 -7.509 1.947 1.00 0.00 O ATOM 122 CB TYR A 9 2.093 -5.290 3.056 1.00 0.00 C ATOM 123 CG TYR A 9 3.271 -6.243 3.025 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.108 -6.304 1.904 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.520 -7.066 4.130 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.193 -7.189 1.889 1.00 0.00 C ATOM 127 CE2 TYR A 9 4.605 -7.949 4.115 1.00 0.00 C ATOM 128 CZ TYR A 9 5.442 -8.011 2.994 1.00 0.00 C ATOM 129 OH TYR A 9 6.512 -8.882 2.979 1.00 0.00 O ATOM 0 H TYR A 9 -0.078 -4.162 2.724 1.00 0.00 H new ATOM 0 HA TYR A 9 1.894 -4.901 0.955 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.443 -4.270 3.211 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.439 -5.533 3.893 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.917 -5.669 1.052 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.874 -7.019 4.994 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.838 -7.237 1.024 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.797 -8.583 4.968 1.00 0.00 H new ATOM 0 HH TYR A 9 6.689 -9.198 3.890 1.00 0.00 H new ATOM 139 N ASN A 10 1.902 -7.327 0.432 1.00 0.00 N ATOM 140 CA ASN A 10 1.787 -8.709 -0.008 1.00 0.00 C ATOM 141 C ASN A 10 3.102 -9.480 0.245 1.00 0.00 C ATOM 142 O ASN A 10 4.024 -9.426 -0.570 1.00 0.00 O ATOM 143 CB ASN A 10 1.446 -8.747 -1.492 1.00 0.00 C ATOM 144 CG ASN A 10 0.500 -9.910 -1.769 1.00 0.00 C ATOM 145 OD1 ASN A 10 0.990 -11.069 -2.115 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.717 -9.759 -1.667 1.00 0.00 N flip ATOM 0 H ASN A 10 2.626 -6.787 -0.043 1.00 0.00 H new ATOM 0 HA ASN A 10 0.992 -9.188 0.564 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.982 -7.808 -1.793 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.356 -8.857 -2.082 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.097 -8.852 -1.396 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.345 -10.541 -1.853 1.00 0.00 H new ATOM 153 N PRO A 11 3.211 -10.188 1.354 1.00 0.00 N ATOM 154 CA PRO A 11 4.437 -10.969 1.700 1.00 0.00 C ATOM 155 C PRO A 11 4.559 -12.248 0.882 1.00 0.00 C ATOM 156 O PRO A 11 5.506 -13.017 1.050 1.00 0.00 O ATOM 157 CB PRO A 11 4.272 -11.281 3.194 1.00 0.00 C ATOM 158 CG PRO A 11 2.805 -11.221 3.458 1.00 0.00 C ATOM 159 CD PRO A 11 2.181 -10.315 2.400 1.00 0.00 C ATOM 0 HA PRO A 11 5.347 -10.411 1.480 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.674 -12.265 3.435 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.810 -10.558 3.807 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.367 -12.218 3.414 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.612 -10.832 4.458 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.264 -10.748 2.001 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.920 -9.342 2.817 1.00 0.00 H new ATOM 167 N VAL A 12 3.596 -12.469 -0.003 1.00 0.00 N ATOM 168 CA VAL A 12 3.602 -13.662 -0.840 1.00 0.00 C ATOM 169 C VAL A 12 4.062 -13.310 -2.241 1.00 0.00 C ATOM 170 O VAL A 12 4.457 -14.184 -3.013 1.00 0.00 O ATOM 171 CB VAL A 12 2.202 -14.277 -0.896 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.261 -15.601 -1.661 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.698 -14.529 0.526 1.00 0.00 C ATOM 0 H VAL A 12 2.806 -11.843 -0.160 1.00 0.00 H new ATOM 0 HA VAL A 12 4.291 -14.388 -0.408 1.00 0.00 H new ATOM 0 HB VAL A 12 1.522 -13.593 -1.404 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.265 -16.042 -1.703 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.620 -15.420 -2.674 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.940 -16.285 -1.152 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.701 -14.967 0.486 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.375 -15.214 1.036 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.658 -13.586 1.071 1.00 0.00 H new ATOM 183 N LEU A 13 4.011 -12.020 -2.558 1.00 0.00 N ATOM 184 CA LEU A 13 4.434 -11.543 -3.863 1.00 0.00 C ATOM 185 C LEU A 13 5.731 -10.740 -3.721 1.00 0.00 C ATOM 186 O LEU A 13 6.659 -10.902 -4.514 1.00 0.00 O ATOM 187 CB LEU A 13 3.313 -10.702 -4.508 1.00 0.00 C ATOM 188 CG LEU A 13 3.892 -9.494 -5.252 1.00 0.00 C ATOM 189 CD1 LEU A 13 4.836 -9.964 -6.367 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.760 -8.685 -5.879 1.00 0.00 C ATOM 0 H LEU A 13 3.681 -11.290 -1.927 1.00 0.00 H new ATOM 0 HA LEU A 13 4.630 -12.391 -4.519 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.742 -11.321 -5.200 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.620 -10.362 -3.738 1.00 0.00 H new ATOM 0 HG LEU A 13 4.442 -8.878 -4.541 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.242 -9.098 -6.889 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.652 -10.541 -5.933 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.285 -10.587 -7.071 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.175 -7.827 -6.407 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.210 -9.312 -6.581 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.085 -8.338 -5.097 1.00 0.00 H new ATOM 202 N GLY A 14 5.788 -9.884 -2.692 1.00 0.00 N ATOM 203 CA GLY A 14 6.976 -9.065 -2.441 1.00 0.00 C ATOM 204 C GLY A 14 6.678 -7.559 -2.461 1.00 0.00 C ATOM 205 O GLY A 14 7.590 -6.748 -2.307 1.00 0.00 O ATOM 0 H GLY A 14 5.029 -9.743 -2.025 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.399 -9.334 -1.473 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.732 -9.291 -3.193 1.00 0.00 H new ATOM 209 N ILE A 15 5.413 -7.189 -2.649 1.00 0.00 N ATOM 210 CA ILE A 15 5.033 -5.781 -2.676 1.00 0.00 C ATOM 211 C ILE A 15 3.578 -5.623 -2.256 1.00 0.00 C ATOM 212 O ILE A 15 2.937 -6.590 -1.864 1.00 0.00 O ATOM 213 CB ILE A 15 5.220 -5.193 -4.078 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.459 -6.046 -5.103 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.708 -5.185 -4.436 1.00 0.00 C ATOM 216 CD1 ILE A 15 3.986 -5.164 -6.254 1.00 0.00 C ATOM 0 H ILE A 15 4.640 -7.840 -2.784 1.00 0.00 H new ATOM 0 HA ILE A 15 5.676 -5.245 -1.979 1.00 0.00 H new ATOM 0 HB ILE A 15 4.833 -4.174 -4.093 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.104 -6.839 -5.481 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.605 -6.529 -4.627 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.840 -4.766 -5.434 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.253 -4.578 -3.713 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.092 -6.205 -4.417 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.446 -5.772 -6.980 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.326 -4.387 -5.869 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.848 -4.702 -6.736 1.00 0.00 H new ATOM 228 N CYS A 16 3.064 -4.402 -2.350 1.00 0.00 N ATOM 229 CA CYS A 16 1.679 -4.138 -1.989 1.00 0.00 C ATOM 230 C CYS A 16 0.765 -4.354 -3.186 1.00 0.00 C ATOM 231 O CYS A 16 1.100 -3.992 -4.314 1.00 0.00 O ATOM 232 CB CYS A 16 1.536 -2.702 -1.486 1.00 0.00 C ATOM 233 SG CYS A 16 2.965 -2.283 -0.457 1.00 0.00 S ATOM 0 H CYS A 16 3.583 -3.585 -2.671 1.00 0.00 H new ATOM 0 HA CYS A 16 1.390 -4.829 -1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.466 -2.015 -2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.616 -2.596 -0.911 1.00 0.00 H new ATOM 238 N THR A 17 -0.394 -4.947 -2.925 1.00 0.00 N ATOM 239 CA THR A 17 -1.368 -5.217 -3.980 1.00 0.00 C ATOM 240 C THR A 17 -2.724 -4.635 -3.615 1.00 0.00 C ATOM 241 O THR A 17 -3.050 -4.483 -2.439 1.00 0.00 O ATOM 242 CB THR A 17 -1.511 -6.723 -4.199 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.970 -7.338 -3.003 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.158 -7.303 -4.588 1.00 0.00 C ATOM 0 H THR A 17 -0.683 -5.250 -1.995 1.00 0.00 H new ATOM 0 HA THR A 17 -1.011 -4.749 -4.897 1.00 0.00 H new ATOM 0 HB THR A 17 -2.231 -6.910 -4.996 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.154 -8.286 -3.172 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.254 -8.377 -4.745 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.189 -6.831 -5.507 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.561 -7.116 -3.790 1.00 0.00 H new ATOM 252 N ILE A 18 -3.513 -4.307 -4.628 1.00 0.00 N ATOM 253 CA ILE A 18 -4.824 -3.739 -4.396 1.00 0.00 C ATOM 254 C ILE A 18 -5.670 -4.682 -3.551 1.00 0.00 C ATOM 255 O ILE A 18 -5.727 -5.884 -3.809 1.00 0.00 O ATOM 256 CB ILE A 18 -5.513 -3.468 -5.734 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.631 -2.447 -5.539 1.00 0.00 C ATOM 258 CG2 ILE A 18 -6.112 -4.765 -6.264 1.00 0.00 C ATOM 259 CD1 ILE A 18 -7.006 -1.847 -6.886 1.00 0.00 C ATOM 0 H ILE A 18 -3.266 -4.425 -5.611 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.711 -2.799 -3.855 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.782 -3.079 -6.443 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.500 -2.924 -5.086 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.307 -1.662 -4.856 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.604 -4.575 -7.218 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.320 -5.501 -6.404 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.841 -5.148 -5.550 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.804 -1.117 -6.750 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.135 -1.355 -7.320 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.347 -2.638 -7.554 1.00 0.00 H new ATOM 271 N THR A 19 -6.325 -4.126 -2.540 1.00 0.00 N ATOM 272 CA THR A 19 -7.169 -4.925 -1.659 1.00 0.00 C ATOM 273 C THR A 19 -8.570 -5.083 -2.247 1.00 0.00 C ATOM 274 O THR A 19 -9.047 -4.227 -3.003 1.00 0.00 O ATOM 275 CB THR A 19 -7.260 -4.270 -0.274 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.450 -4.696 0.373 1.00 0.00 O ATOM 277 CG2 THR A 19 -7.273 -2.750 -0.420 1.00 0.00 C ATOM 0 H THR A 19 -6.289 -3.133 -2.310 1.00 0.00 H new ATOM 0 HA THR A 19 -6.718 -5.913 -1.561 1.00 0.00 H new ATOM 0 HB THR A 19 -6.396 -4.565 0.321 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.508 -4.280 1.258 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.338 -2.290 0.566 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.357 -2.424 -0.913 1.00 0.00 H new ATOM 0 HG23 THR A 19 -8.133 -2.449 -1.018 1.00 0.00 H new ATOM 285 N LEU A 20 -9.225 -6.183 -1.896 1.00 0.00 N ATOM 286 CA LEU A 20 -10.568 -6.452 -2.387 1.00 0.00 C ATOM 287 C LEU A 20 -11.511 -5.317 -2.016 1.00 0.00 C ATOM 288 O LEU A 20 -12.502 -5.072 -2.703 1.00 0.00 O ATOM 289 CB LEU A 20 -11.089 -7.753 -1.798 1.00 0.00 C ATOM 290 CG LEU A 20 -10.812 -8.894 -2.778 1.00 0.00 C ATOM 291 CD1 LEU A 20 -9.307 -9.006 -3.027 1.00 0.00 C ATOM 292 CD2 LEU A 20 -11.325 -10.195 -2.182 1.00 0.00 C ATOM 0 H LEU A 20 -8.849 -6.900 -1.276 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.524 -6.536 -3.473 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.605 -7.953 -0.842 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -12.159 -7.676 -1.604 1.00 0.00 H new ATOM 0 HG LEU A 20 -11.317 -8.695 -3.723 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -9.113 -9.820 -3.726 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.937 -8.071 -3.448 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.796 -9.207 -2.085 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -11.131 -11.014 -2.875 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -10.815 -10.389 -1.239 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.398 -10.116 -2.005 1.00 0.00 H new