USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 228 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 25 HIS :FLIP no HD1:sc= -2.01! C(o=-3.1!,f=-2!) USER MOD Set 1.2: A 28 ASN :FLIP amide:sc= -0.0209 F(o=-4.1,f=-2) USER MOD Set 2.1: A 19 THR OG1 : rot -119:sc= 0.696 USER MOD Set 2.2: A 21 SER OG : rot 180:sc= 0.401 USER MOD Set 3.1: A 10 ASN :FLIP amide:sc= -0.315 F(o=-2.9,f=-0.32) USER MOD Set 3.2: A 17 THR OG1 : rot 179:sc= 0 USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0169 (180deg=-0.0169) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) 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 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 7.667 -2.426 4.568 1.00 0.00 N HETATM 2 CA PCA A 1 6.477 -2.895 3.825 1.00 0.00 C HETATM 3 CB PCA A 1 5.919 -4.063 4.638 1.00 0.00 C HETATM 4 CG PCA A 1 6.873 -4.218 5.813 1.00 0.00 C HETATM 5 CD PCA A 1 7.805 -3.211 5.626 1.00 0.00 C HETATM 6 OE PCA A 1 8.734 -3.041 6.414 1.00 0.00 O HETATM 7 C PCA A 1 5.525 -1.886 3.717 1.00 0.00 C HETATM 8 O PCA A 1 4.317 -2.206 3.752 1.00 0.00 O HETATM 0 H2 PCA A 1 8.361 -3.198 4.634 1.00 0.00 H new HETATM 0 HA PCA A 1 6.737 -3.191 2.809 1.00 0.00 H new HETATM 0 HB2 PCA A 1 4.904 -3.857 4.978 1.00 0.00 H new HETATM 0 HB3 PCA A 1 5.877 -4.974 4.041 1.00 0.00 H new HETATM 0 HG2 PCA A 1 6.354 -4.109 6.765 1.00 0.00 H new HETATM 0 HG3 PCA A 1 7.344 -5.201 5.817 1.00 0.00 H new ATOM 15 N TRP A 2 5.965 -0.640 3.583 1.00 0.00 N ATOM 16 CA TRP A 2 5.036 0.478 3.466 1.00 0.00 C ATOM 17 C TRP A 2 4.181 0.333 2.212 1.00 0.00 C ATOM 18 O TRP A 2 4.700 0.081 1.124 1.00 0.00 O ATOM 19 CB TRP A 2 5.811 1.795 3.404 1.00 0.00 C ATOM 20 CG TRP A 2 4.850 2.940 3.365 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.364 3.583 4.451 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.250 3.584 2.204 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.504 4.582 4.031 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.401 4.622 2.654 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.360 3.371 0.818 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.685 5.421 1.761 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.641 4.173 -0.084 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.806 5.196 0.388 1.00 0.00 C ATOM 0 H TRP A 2 6.951 -0.380 3.553 1.00 0.00 H new ATOM 0 HA TRP A 2 4.385 0.479 4.340 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.465 1.885 4.271 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.449 1.812 2.520 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.607 3.354 5.478 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.007 5.212 4.661 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.001 2.586 0.445 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.042 6.207 2.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.732 4.001 -1.146 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.256 5.810 -0.310 1.00 0.00 H new ATOM 39 N CYS A 3 2.869 0.491 2.373 1.00 0.00 N ATOM 40 CA CYS A 3 1.943 0.374 1.248 1.00 0.00 C ATOM 41 C CYS A 3 1.138 1.664 1.078 1.00 0.00 C ATOM 42 O CYS A 3 0.906 2.401 2.037 1.00 0.00 O ATOM 43 CB CYS A 3 0.989 -0.799 1.475 1.00 0.00 C ATOM 44 SG CYS A 3 1.931 -2.343 1.544 1.00 0.00 S ATOM 0 H CYS A 3 2.424 0.699 3.267 1.00 0.00 H new ATOM 0 HA CYS A 3 2.523 0.199 0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.436 -0.657 2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.255 -0.845 0.671 1.00 0.00 H new ATOM 49 N GLN A 4 0.702 1.916 -0.152 1.00 0.00 N ATOM 50 CA GLN A 4 -0.083 3.101 -0.443 1.00 0.00 C ATOM 51 C GLN A 4 -1.574 2.846 -0.183 1.00 0.00 C ATOM 52 O GLN A 4 -1.991 1.703 -0.001 1.00 0.00 O ATOM 53 CB GLN A 4 0.123 3.523 -1.903 1.00 0.00 C ATOM 54 CG GLN A 4 1.109 2.573 -2.591 1.00 0.00 C ATOM 55 CD GLN A 4 1.376 3.038 -4.020 1.00 0.00 C ATOM 56 OE1 GLN A 4 0.452 3.143 -4.826 1.00 0.00 O ATOM 57 NE2 GLN A 4 2.597 3.321 -4.380 1.00 0.00 N ATOM 0 H GLN A 4 0.880 1.316 -0.957 1.00 0.00 H new ATOM 0 HA GLN A 4 0.252 3.902 0.216 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.831 3.514 -2.430 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.501 4.545 -1.945 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.044 2.539 -2.031 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.705 1.561 -2.599 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.360 3.233 -3.709 1.00 0.00 H new ATOM 0 HE22 GLN A 4 2.789 3.631 -5.333 1.00 0.00 H new ATOM 66 N PRO A 5 -2.378 3.888 -0.164 1.00 0.00 N ATOM 67 CA PRO A 5 -3.848 3.764 0.074 1.00 0.00 C ATOM 68 C PRO A 5 -4.515 2.858 -0.955 1.00 0.00 C ATOM 69 O PRO A 5 -4.213 2.924 -2.146 1.00 0.00 O ATOM 70 CB PRO A 5 -4.381 5.192 -0.074 1.00 0.00 C ATOM 71 CG PRO A 5 -3.201 6.089 0.067 1.00 0.00 C ATOM 72 CD PRO A 5 -1.979 5.292 -0.370 1.00 0.00 C ATOM 0 HA PRO A 5 -4.056 3.323 1.049 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.862 5.330 -1.042 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.129 5.410 0.688 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.319 6.981 -0.548 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.093 6.425 1.098 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.727 5.487 -1.412 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.101 5.549 0.223 1.00 0.00 H new ATOM 80 N GLY A 6 -5.431 2.024 -0.487 1.00 0.00 N ATOM 81 CA GLY A 6 -6.149 1.111 -1.372 1.00 0.00 C ATOM 82 C GLY A 6 -5.331 -0.148 -1.660 1.00 0.00 C ATOM 83 O GLY A 6 -5.790 -1.043 -2.370 1.00 0.00 O ATOM 0 H GLY A 6 -5.696 1.958 0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.099 0.833 -0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.381 1.618 -2.309 1.00 0.00 H new ATOM 87 N TYR A 7 -4.123 -0.212 -1.099 1.00 0.00 N ATOM 88 CA TYR A 7 -3.245 -1.366 -1.293 1.00 0.00 C ATOM 89 C TYR A 7 -2.883 -1.992 0.045 1.00 0.00 C ATOM 90 O TYR A 7 -3.079 -1.390 1.101 1.00 0.00 O ATOM 91 CB TYR A 7 -1.965 -0.951 -2.018 1.00 0.00 C ATOM 92 CG TYR A 7 -2.249 -0.793 -3.488 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.065 0.251 -3.940 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.699 -1.699 -4.404 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.333 0.388 -5.307 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.968 -1.561 -5.771 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.784 -0.519 -6.222 1.00 0.00 C ATOM 98 OH TYR A 7 -3.048 -0.383 -7.570 1.00 0.00 O ATOM 0 H TYR A 7 -3.731 0.521 -0.508 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.780 -2.097 -1.899 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.589 -0.014 -1.607 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.189 -1.701 -1.865 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.488 0.951 -3.234 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.068 -2.503 -4.056 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.963 1.193 -5.656 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.545 -2.260 -6.478 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.590 -1.093 -8.066 1.00 0.00 H new ATOM 108 N ALA A 8 -2.352 -3.201 -0.010 1.00 0.00 N ATOM 109 CA ALA A 8 -1.954 -3.906 1.201 1.00 0.00 C ATOM 110 C ALA A 8 -0.703 -4.736 0.940 1.00 0.00 C ATOM 111 O ALA A 8 -0.598 -5.415 -0.082 1.00 0.00 O ATOM 112 CB ALA A 8 -3.087 -4.815 1.682 1.00 0.00 C ATOM 0 H ALA A 8 -2.186 -3.715 -0.875 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.737 -3.170 1.975 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.776 -5.336 2.588 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.971 -4.213 1.895 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.322 -5.544 0.907 1.00 0.00 H new ATOM 118 N TYR A 9 0.242 -4.682 1.869 1.00 0.00 N ATOM 119 CA TYR A 9 1.480 -5.428 1.720 1.00 0.00 C ATOM 120 C TYR A 9 1.190 -6.872 1.346 1.00 0.00 C ATOM 121 O TYR A 9 0.279 -7.494 1.893 1.00 0.00 O ATOM 122 CB TYR A 9 2.299 -5.385 3.013 1.00 0.00 C ATOM 123 CG TYR A 9 3.540 -6.260 2.876 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.345 -6.175 1.734 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.873 -7.151 3.903 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.486 -6.979 1.620 1.00 0.00 C ATOM 127 CE2 TYR A 9 5.013 -7.955 3.789 1.00 0.00 C ATOM 128 CZ TYR A 9 5.820 -7.869 2.648 1.00 0.00 C ATOM 129 OH TYR A 9 6.943 -8.662 2.536 1.00 0.00 O ATOM 0 H TYR A 9 0.175 -4.134 2.726 1.00 0.00 H new ATOM 0 HA TYR A 9 2.058 -4.963 0.922 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.591 -4.358 3.234 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.691 -5.731 3.849 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.086 -5.489 0.941 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.250 -7.218 4.783 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.108 -6.913 0.740 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.270 -8.642 4.582 1.00 0.00 H new ATOM 0 HH TYR A 9 7.030 -9.221 3.336 1.00 0.00 H new ATOM 139 N ASN A 10 1.967 -7.394 0.401 1.00 0.00 N ATOM 140 CA ASN A 10 1.784 -8.763 -0.054 1.00 0.00 C ATOM 141 C ASN A 10 3.056 -9.595 0.213 1.00 0.00 C ATOM 142 O ASN A 10 3.945 -9.678 -0.635 1.00 0.00 O ATOM 143 CB ASN A 10 1.462 -8.763 -1.547 1.00 0.00 C ATOM 144 CG ASN A 10 0.504 -9.906 -1.858 1.00 0.00 C ATOM 145 OD1 ASN A 10 0.979 -11.054 -2.260 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.711 -9.751 -1.732 1.00 0.00 N flip ATOM 0 H ASN A 10 2.725 -6.891 -0.061 1.00 0.00 H new ATOM 0 HA ASN A 10 0.957 -9.213 0.496 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.015 -7.811 -1.834 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.378 -8.873 -2.128 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.081 -8.854 -1.418 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.348 -10.520 -1.942 1.00 0.00 H new ATOM 153 N PRO A 11 3.160 -10.199 1.377 1.00 0.00 N ATOM 154 CA PRO A 11 4.343 -11.025 1.757 1.00 0.00 C ATOM 155 C PRO A 11 4.466 -12.284 0.903 1.00 0.00 C ATOM 156 O PRO A 11 5.385 -13.080 1.091 1.00 0.00 O ATOM 157 CB PRO A 11 4.102 -11.405 3.227 1.00 0.00 C ATOM 158 CG PRO A 11 2.914 -10.623 3.691 1.00 0.00 C ATOM 159 CD PRO A 11 2.162 -10.160 2.450 1.00 0.00 C ATOM 0 HA PRO A 11 5.270 -10.472 1.606 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.921 -12.475 3.324 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.977 -11.173 3.834 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.272 -11.238 4.322 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.227 -9.769 4.291 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.318 -10.814 2.231 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.760 -9.155 2.582 1.00 0.00 H new ATOM 167 N VAL A 12 3.531 -12.462 -0.025 1.00 0.00 N ATOM 168 CA VAL A 12 3.540 -13.641 -0.885 1.00 0.00 C ATOM 169 C VAL A 12 4.046 -13.278 -2.268 1.00 0.00 C ATOM 170 O VAL A 12 4.477 -14.144 -3.032 1.00 0.00 O ATOM 171 CB VAL A 12 2.131 -14.226 -0.993 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.199 -15.592 -1.679 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.533 -14.385 0.407 1.00 0.00 C ATOM 0 H VAL A 12 2.764 -11.812 -0.200 1.00 0.00 H new ATOM 0 HA VAL A 12 4.204 -14.385 -0.445 1.00 0.00 H new ATOM 0 HB VAL A 12 1.503 -13.555 -1.579 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.196 -16.010 -1.757 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.623 -15.477 -2.677 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.827 -16.263 -1.093 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.529 -14.802 0.329 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.159 -15.055 0.996 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.484 -13.411 0.895 1.00 0.00 H new ATOM 183 N LEU A 13 3.992 -11.992 -2.581 1.00 0.00 N ATOM 184 CA LEU A 13 4.456 -11.511 -3.869 1.00 0.00 C ATOM 185 C LEU A 13 5.760 -10.736 -3.681 1.00 0.00 C ATOM 186 O LEU A 13 6.699 -10.883 -4.465 1.00 0.00 O ATOM 187 CB LEU A 13 3.360 -10.648 -4.540 1.00 0.00 C ATOM 188 CG LEU A 13 3.974 -9.442 -5.259 1.00 0.00 C ATOM 189 CD1 LEU A 13 4.932 -9.921 -6.361 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.873 -8.602 -5.899 1.00 0.00 C ATOM 0 H LEU A 13 3.632 -11.266 -1.961 1.00 0.00 H new ATOM 0 HA LEU A 13 4.657 -12.353 -4.532 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.800 -11.254 -5.252 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.651 -10.305 -3.787 1.00 0.00 H new ATOM 0 HG LEU A 13 4.519 -8.843 -4.530 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.364 -9.058 -6.868 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.729 -10.518 -5.917 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.383 -10.527 -7.082 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.317 -7.747 -6.408 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.325 -9.209 -6.620 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.189 -8.250 -5.127 1.00 0.00 H new ATOM 202 N GLY A 14 5.808 -9.914 -2.627 1.00 0.00 N ATOM 203 CA GLY A 14 7.000 -9.117 -2.336 1.00 0.00 C ATOM 204 C GLY A 14 6.716 -7.607 -2.317 1.00 0.00 C ATOM 205 O GLY A 14 7.612 -6.814 -2.030 1.00 0.00 O ATOM 0 H GLY A 14 5.041 -9.785 -1.967 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.406 -9.418 -1.370 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.765 -9.329 -3.083 1.00 0.00 H new ATOM 209 N ILE A 15 5.476 -7.217 -2.621 1.00 0.00 N ATOM 210 CA ILE A 15 5.104 -5.800 -2.629 1.00 0.00 C ATOM 211 C ILE A 15 3.643 -5.627 -2.229 1.00 0.00 C ATOM 212 O ILE A 15 2.983 -6.590 -1.847 1.00 0.00 O ATOM 213 CB ILE A 15 5.329 -5.191 -4.020 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.554 -5.999 -5.075 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.822 -5.231 -4.352 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.119 -5.074 -6.210 1.00 0.00 C ATOM 0 H ILE A 15 4.718 -7.856 -2.863 1.00 0.00 H new ATOM 0 HA ILE A 15 5.735 -5.283 -1.907 1.00 0.00 H new ATOM 0 HB ILE A 15 4.975 -4.160 -4.024 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.180 -6.801 -5.466 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.682 -6.468 -4.620 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.987 -4.799 -5.339 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.376 -4.658 -3.608 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.169 -6.264 -4.345 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.570 -5.648 -6.957 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.477 -4.288 -5.813 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.999 -4.626 -6.672 1.00 0.00 H new ATOM 228 N CYS A 16 3.140 -4.395 -2.326 1.00 0.00 N ATOM 229 CA CYS A 16 1.761 -4.121 -1.977 1.00 0.00 C ATOM 230 C CYS A 16 0.864 -4.300 -3.189 1.00 0.00 C ATOM 231 O CYS A 16 1.232 -3.944 -4.308 1.00 0.00 O ATOM 232 CB CYS A 16 1.641 -2.694 -1.450 1.00 0.00 C ATOM 233 SG CYS A 16 2.926 -2.396 -0.212 1.00 0.00 S ATOM 0 H CYS A 16 3.669 -3.582 -2.642 1.00 0.00 H new ATOM 0 HA CYS A 16 1.446 -4.821 -1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.740 -1.983 -2.270 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.655 -2.539 -1.011 1.00 0.00 H new ATOM 238 N THR A 17 -0.313 -4.858 -2.948 1.00 0.00 N ATOM 239 CA THR A 17 -1.277 -5.092 -4.022 1.00 0.00 C ATOM 240 C THR A 17 -2.637 -4.524 -3.652 1.00 0.00 C ATOM 241 O THR A 17 -2.969 -4.399 -2.474 1.00 0.00 O ATOM 242 CB THR A 17 -1.411 -6.589 -4.298 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.882 -7.249 -3.132 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.052 -7.152 -4.691 1.00 0.00 C ATOM 0 H THR A 17 -0.626 -5.157 -2.024 1.00 0.00 H new ATOM 0 HA THR A 17 -0.913 -4.591 -4.919 1.00 0.00 H new ATOM 0 HB THR A 17 -2.120 -6.748 -5.111 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.984 -8.206 -3.316 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.144 -8.220 -4.889 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.306 -6.646 -5.588 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.657 -6.993 -3.878 1.00 0.00 H new ATOM 252 N ILE A 18 -3.421 -4.181 -4.661 1.00 0.00 N ATOM 253 CA ILE A 18 -4.734 -3.626 -4.427 1.00 0.00 C ATOM 254 C ILE A 18 -5.565 -4.574 -3.572 1.00 0.00 C ATOM 255 O ILE A 18 -5.621 -5.775 -3.835 1.00 0.00 O ATOM 256 CB ILE A 18 -5.424 -3.371 -5.763 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.585 -2.387 -5.565 1.00 0.00 C ATOM 258 CG2 ILE A 18 -5.964 -4.692 -6.306 1.00 0.00 C ATOM 259 CD1 ILE A 18 -6.881 -1.667 -6.878 1.00 0.00 C ATOM 0 H ILE A 18 -3.168 -4.278 -5.644 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.634 -2.682 -3.891 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.710 -2.946 -6.468 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.472 -2.921 -5.224 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.332 -1.662 -4.791 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.459 -4.518 -7.261 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.140 -5.392 -6.447 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.679 -5.111 -5.598 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.706 -0.970 -6.733 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.995 -1.119 -7.200 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.153 -2.397 -7.640 1.00 0.00 H new ATOM 271 N THR A 19 -6.205 -4.021 -2.548 1.00 0.00 N ATOM 272 CA THR A 19 -7.030 -4.825 -1.652 1.00 0.00 C ATOM 273 C THR A 19 -8.460 -4.921 -2.160 1.00 0.00 C ATOM 274 O THR A 19 -8.942 -4.038 -2.866 1.00 0.00 O ATOM 275 CB THR A 19 -7.042 -4.210 -0.251 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.226 -4.601 0.431 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.990 -2.684 -0.355 1.00 0.00 C ATOM 0 H THR A 19 -6.170 -3.028 -2.318 1.00 0.00 H new ATOM 0 HA THR A 19 -6.599 -5.826 -1.616 1.00 0.00 H new ATOM 0 HB THR A 19 -6.172 -4.562 0.303 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.750 -3.805 0.660 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.999 -2.251 0.645 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.078 -2.385 -0.872 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.856 -2.328 -0.912 1.00 0.00 H new ATOM 285 N LEU A 20 -9.136 -5.997 -1.783 1.00 0.00 N ATOM 286 CA LEU A 20 -10.512 -6.206 -2.190 1.00 0.00 C ATOM 287 C LEU A 20 -11.396 -5.085 -1.662 1.00 0.00 C ATOM 288 O LEU A 20 -12.370 -4.689 -2.303 1.00 0.00 O ATOM 289 CB LEU A 20 -11.019 -7.551 -1.670 1.00 0.00 C ATOM 290 CG LEU A 20 -12.437 -7.787 -2.179 1.00 0.00 C ATOM 291 CD1 LEU A 20 -12.567 -9.226 -2.657 1.00 0.00 C ATOM 292 CD2 LEU A 20 -13.438 -7.534 -1.048 1.00 0.00 C ATOM 0 H LEU A 20 -8.751 -6.737 -1.196 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.553 -6.207 -3.279 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.362 -8.354 -2.004 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -11.005 -7.561 -0.580 1.00 0.00 H new ATOM 0 HG LEU A 20 -12.645 -7.106 -3.004 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.580 -9.398 -3.022 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.856 -9.407 -3.463 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.359 -9.904 -1.830 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -14.451 -7.703 -1.414 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -13.232 -8.214 -0.221 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -13.344 -6.504 -0.703 1.00 0.00 H new ATOM 304 N SER A 21 -11.056 -4.589 -0.481 1.00 0.00 N ATOM 305 CA SER A 21 -11.837 -3.522 0.144 1.00 0.00 C ATOM 306 C SER A 21 -11.873 -2.299 -0.762 1.00 0.00 C ATOM 307 O SER A 21 -12.757 -1.451 -0.642 1.00 0.00 O ATOM 308 CB SER A 21 -11.219 -3.137 1.487 1.00 0.00 C ATOM 309 OG SER A 21 -10.051 -2.359 1.264 1.00 0.00 O ATOM 0 H SER A 21 -10.252 -4.903 0.063 1.00 0.00 H new ATOM 0 HA SER A 21 -12.853 -3.884 0.303 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.937 -2.572 2.082 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.969 -4.033 2.055 1.00 0.00 H new ATOM 0 HG SER A 21 -9.654 -2.110 2.125 1.00 0.00 H new ATOM 315 N ARG A 22 -10.919 -2.222 -1.677 1.00 0.00 N ATOM 316 CA ARG A 22 -10.859 -1.105 -2.606 1.00 0.00 C ATOM 317 C ARG A 22 -12.206 -0.936 -3.296 1.00 0.00 C ATOM 318 O ARG A 22 -12.584 0.171 -3.679 1.00 0.00 O ATOM 319 CB ARG A 22 -9.770 -1.354 -3.653 1.00 0.00 C ATOM 320 CG ARG A 22 -9.804 -0.246 -4.711 1.00 0.00 C ATOM 321 CD ARG A 22 -10.470 -0.770 -5.990 1.00 0.00 C ATOM 322 NE ARG A 22 -9.741 -1.924 -6.503 1.00 0.00 N ATOM 323 CZ ARG A 22 -10.244 -2.682 -7.472 1.00 0.00 C ATOM 324 NH1 ARG A 22 -11.413 -2.400 -7.980 1.00 0.00 N ATOM 325 NH2 ARG A 22 -9.571 -3.709 -7.913 1.00 0.00 N ATOM 0 H ARG A 22 -10.180 -2.915 -1.796 1.00 0.00 H new ATOM 0 HA ARG A 22 -10.621 -0.196 -2.054 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.791 -1.382 -3.174 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.922 -2.325 -4.125 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.353 0.616 -4.331 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -8.791 0.092 -4.930 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.504 -1.047 -5.783 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.496 0.017 -6.744 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.828 -2.154 -6.111 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.940 -1.598 -7.633 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.800 -2.981 -8.724 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.659 -3.930 -7.514 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.957 -4.291 -8.657 1.00 0.00 H new ATOM 339 N ILE A 23 -12.924 -2.042 -3.461 1.00 0.00 N ATOM 340 CA ILE A 23 -14.226 -1.996 -4.118 1.00 0.00 C ATOM 341 C ILE A 23 -15.141 -0.998 -3.430 1.00 0.00 C ATOM 342 O ILE A 23 -15.200 0.171 -3.808 1.00 0.00 O ATOM 343 CB ILE A 23 -14.871 -3.381 -4.095 1.00 0.00 C ATOM 344 CG1 ILE A 23 -14.048 -4.341 -4.960 1.00 0.00 C ATOM 345 CG2 ILE A 23 -16.297 -3.292 -4.648 1.00 0.00 C ATOM 346 CD1 ILE A 23 -14.513 -5.780 -4.718 1.00 0.00 C ATOM 0 H ILE A 23 -12.632 -2.970 -3.154 1.00 0.00 H new ATOM 0 HA ILE A 23 -14.077 -1.680 -5.151 1.00 0.00 H new ATOM 0 HB ILE A 23 -14.902 -3.749 -3.070 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -14.161 -4.084 -6.013 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.989 -4.245 -4.720 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -16.756 -4.280 -4.631 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -16.884 -2.609 -4.034 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -16.267 -2.923 -5.673 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -13.926 -6.461 -5.335 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -14.377 -6.034 -3.667 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -15.567 -5.871 -4.980 1.00 0.00 H new ATOM 358 N GLU A 24 -15.852 -1.470 -2.423 1.00 0.00 N ATOM 359 CA GLU A 24 -16.769 -0.614 -1.678 1.00 0.00 C ATOM 360 C GLU A 24 -16.732 -0.941 -0.186 1.00 0.00 C ATOM 361 O GLU A 24 -17.205 -0.162 0.641 1.00 0.00 O ATOM 362 CB GLU A 24 -18.196 -0.798 -2.204 1.00 0.00 C ATOM 363 CG GLU A 24 -18.283 -0.283 -3.642 1.00 0.00 C ATOM 364 CD GLU A 24 -19.697 -0.471 -4.181 1.00 0.00 C ATOM 365 OE1 GLU A 24 -20.497 -1.084 -3.492 1.00 0.00 O ATOM 366 OE2 GLU A 24 -19.960 -0.001 -5.276 1.00 0.00 O ATOM 0 H GLU A 24 -15.816 -2.437 -2.100 1.00 0.00 H new ATOM 0 HA GLU A 24 -16.456 0.421 -1.816 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -18.475 -1.851 -2.167 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -18.900 -0.259 -1.571 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -18.010 0.772 -3.676 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -17.571 -0.817 -4.272 1.00 0.00 H new ATOM 373 N HIS A 25 -16.173 -2.101 0.151 1.00 0.00 N ATOM 374 CA HIS A 25 -16.085 -2.523 1.531 1.00 0.00 C ATOM 375 C HIS A 25 -15.185 -3.763 1.676 1.00 0.00 C ATOM 376 O HIS A 25 -15.078 -4.571 0.754 1.00 0.00 O ATOM 377 CB HIS A 25 -17.485 -2.841 2.059 1.00 0.00 C ATOM 378 CG HIS A 25 -18.312 -3.457 0.961 1.00 0.00 C ATOM 379 ND1 HIS A 25 -17.969 -4.063 -0.222 1.00 0.00 N flip ATOM 380 CD2 HIS A 25 -19.698 -3.485 1.011 1.00 0.00 C flip ATOM 381 CE1 HIS A 25 -19.120 -4.462 -0.896 1.00 0.00 C flip ATOM 382 NE2 HIS A 25 -20.133 -4.089 -0.109 1.00 0.00 N flip ATOM 0 H HIS A 25 -15.776 -2.760 -0.519 1.00 0.00 H new ATOM 0 HA HIS A 25 -15.645 -1.711 2.110 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -17.419 -3.525 2.905 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -17.963 -1.931 2.421 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -20.316 -3.093 1.805 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -19.181 -4.965 -1.850 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -21.117 -4.244 -0.331 1.00 0.00 H new ATOM 390 N PRO A 26 -14.548 -3.931 2.811 1.00 0.00 N ATOM 391 CA PRO A 26 -13.658 -5.102 3.075 1.00 0.00 C ATOM 392 C PRO A 26 -14.446 -6.392 3.283 1.00 0.00 C ATOM 393 O PRO A 26 -14.082 -7.446 2.759 1.00 0.00 O ATOM 394 CB PRO A 26 -12.916 -4.709 4.357 1.00 0.00 C ATOM 395 CG PRO A 26 -13.816 -3.744 5.052 1.00 0.00 C ATOM 396 CD PRO A 26 -14.602 -3.023 3.961 1.00 0.00 C ATOM 0 HA PRO A 26 -12.995 -5.308 2.234 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.718 -5.581 4.980 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -11.952 -4.254 4.130 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.488 -4.263 5.736 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -13.240 -3.036 5.648 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -15.630 -2.835 4.271 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.158 -2.056 3.725 1.00 0.00 H new ATOM 404 N GLY A 27 -15.530 -6.300 4.048 1.00 0.00 N ATOM 405 CA GLY A 27 -16.366 -7.464 4.317 1.00 0.00 C ATOM 406 C GLY A 27 -16.996 -7.990 3.033 1.00 0.00 C ATOM 407 O GLY A 27 -17.075 -9.200 2.819 1.00 0.00 O ATOM 0 H GLY A 27 -15.848 -5.437 4.490 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -15.767 -8.248 4.780 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.148 -7.198 5.028 1.00 0.00 H new ATOM 411 N ASN A 28 -17.446 -7.070 2.182 1.00 0.00 N ATOM 412 CA ASN A 28 -18.068 -7.453 0.921 1.00 0.00 C ATOM 413 C ASN A 28 -19.297 -8.328 1.164 1.00 0.00 C ATOM 414 O ASN A 28 -19.318 -9.504 0.803 1.00 0.00 O ATOM 415 CB ASN A 28 -17.063 -8.209 0.074 1.00 0.00 C ATOM 416 CG ASN A 28 -17.490 -8.171 -1.387 1.00 0.00 C ATOM 417 OD1 ASN A 28 -17.720 -7.021 -1.959 1.00 0.00 O flip ATOM 418 ND2 ASN A 28 -17.620 -9.216 -2.025 1.00 0.00 N flip ATOM 0 H ASN A 28 -17.392 -6.064 2.342 1.00 0.00 H new ATOM 0 HA ASN A 28 -18.387 -6.550 0.401 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -16.073 -7.766 0.185 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -16.990 -9.242 0.415 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -17.440 -10.114 -1.576 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -17.908 -9.184 -3.003 1.00 0.00 H new ATOM 425 N TYR A 29 -20.314 -7.746 1.788 1.00 0.00 N ATOM 426 CA TYR A 29 -21.542 -8.472 2.093 1.00 0.00 C ATOM 427 C TYR A 29 -22.674 -8.030 1.163 1.00 0.00 C ATOM 428 O TYR A 29 -23.690 -7.491 1.605 1.00 0.00 O ATOM 429 CB TYR A 29 -21.934 -8.234 3.561 1.00 0.00 C ATOM 430 CG TYR A 29 -21.405 -6.892 4.012 1.00 0.00 C ATOM 431 CD1 TYR A 29 -20.027 -6.704 4.171 1.00 0.00 C ATOM 432 CD2 TYR A 29 -22.290 -5.839 4.273 1.00 0.00 C ATOM 433 CE1 TYR A 29 -19.534 -5.462 4.591 1.00 0.00 C ATOM 434 CE2 TYR A 29 -21.797 -4.598 4.693 1.00 0.00 C ATOM 435 CZ TYR A 29 -20.420 -4.409 4.851 1.00 0.00 C ATOM 436 OH TYR A 29 -19.934 -3.186 5.265 1.00 0.00 O ATOM 0 H TYR A 29 -20.313 -6.773 2.093 1.00 0.00 H new ATOM 0 HA TYR A 29 -21.369 -9.537 1.937 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -23.018 -8.264 3.669 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -21.529 -9.027 4.190 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -19.344 -7.516 3.970 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -23.353 -5.984 4.150 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -18.471 -5.316 4.714 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -22.480 -3.786 4.895 1.00 0.00 H new ATOM 0 HH TYR A 29 -20.681 -2.566 5.400 1.00 0.00 H new ATOM 446 N ASP A 30 -22.493 -8.262 -0.130 1.00 0.00 N ATOM 447 CA ASP A 30 -23.506 -7.883 -1.108 1.00 0.00 C ATOM 448 C ASP A 30 -24.643 -8.901 -1.118 1.00 0.00 C ATOM 449 O ASP A 30 -25.604 -8.762 -1.876 1.00 0.00 O ATOM 450 CB ASP A 30 -22.882 -7.801 -2.503 1.00 0.00 C ATOM 451 CG ASP A 30 -22.431 -9.186 -2.957 1.00 0.00 C ATOM 452 OD1 ASP A 30 -22.598 -10.122 -2.191 1.00 0.00 O ATOM 453 OD2 ASP A 30 -21.926 -9.292 -4.062 1.00 0.00 O ATOM 0 H ASP A 30 -21.664 -8.706 -0.524 1.00 0.00 H new ATOM 0 HA ASP A 30 -23.905 -6.907 -0.832 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -23.605 -7.395 -3.210 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -22.032 -7.119 -2.490 1.00 0.00 H new ATOM 458 N TYR A 31 -24.525 -9.921 -0.272 1.00 0.00 N ATOM 459 CA TYR A 31 -25.550 -10.958 -0.190 1.00 0.00 C ATOM 460 C TYR A 31 -26.063 -11.318 -1.581 1.00 0.00 C ATOM 461 O TYR A 31 -27.055 -10.739 -1.992 1.00 0.00 O ATOM 462 CB TYR A 31 -26.712 -10.474 0.677 1.00 0.00 C ATOM 463 CG TYR A 31 -27.870 -11.435 0.547 1.00 0.00 C ATOM 464 CD1 TYR A 31 -27.824 -12.677 1.192 1.00 0.00 C ATOM 465 CD2 TYR A 31 -28.989 -11.084 -0.218 1.00 0.00 C ATOM 466 CE1 TYR A 31 -28.899 -13.568 1.072 1.00 0.00 C ATOM 467 CE2 TYR A 31 -30.062 -11.975 -0.337 1.00 0.00 C ATOM 468 CZ TYR A 31 -30.017 -13.216 0.307 1.00 0.00 C ATOM 469 OH TYR A 31 -31.075 -14.094 0.190 1.00 0.00 O ATOM 470 OXT TYR A 31 -25.457 -12.166 -2.214 1.00 0.00 O ATOM 0 H TYR A 31 -23.737 -10.052 0.362 1.00 0.00 H new ATOM 0 HA TYR A 31 -25.107 -11.846 0.260 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -26.398 -10.404 1.719 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -27.018 -9.474 0.369 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -26.961 -12.948 1.782 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -29.024 -10.126 -0.716 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -28.865 -14.526 1.570 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -30.925 -11.704 -0.927 1.00 0.00 H new ATOM 0 HH TYR A 31 -31.770 -13.695 -0.374 1.00 0.00 H new TER 480 TYR A 31