USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=9 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 19 THR OG1 : rot 180:sc= 0.483 USER MOD Set 1.2: A 21 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 10 ASN :FLIP amide:sc= -0.283 F(o=-2.6,f=-0.28) USER MOD Set 2.2: A 17 THR OG1 : rot 175:sc= 0 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.14) 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 25 HIS : no HD1:sc= -4.28! C(o=-4.3!,f=-4.2!) USER MOD Single : A 28 ASN :FLIP amide:sc= -8.08! C(o=-17!,f=-8.1!) USER MOD Single : A 29 TYR OH : rot 27:sc= -0.419 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 7.188 -2.936 5.044 1.00 0.00 N HETATM 2 CA PCA A 1 6.609 -2.810 3.687 1.00 0.00 C HETATM 3 CB PCA A 1 6.003 -4.179 3.374 1.00 0.00 C HETATM 4 CG PCA A 1 6.259 -5.020 4.615 1.00 0.00 C HETATM 5 CD PCA A 1 6.966 -4.176 5.453 1.00 0.00 C HETATM 6 OE PCA A 1 7.383 -4.556 6.546 1.00 0.00 O HETATM 7 C PCA A 1 5.628 -1.823 3.650 1.00 0.00 C HETATM 8 O PCA A 1 4.439 -2.158 3.843 1.00 0.00 O HETATM 0 H2 PCA A 1 7.916 -3.678 5.043 1.00 0.00 H new HETATM 0 HA PCA A 1 7.365 -2.521 2.957 1.00 0.00 H new HETATM 0 HB2 PCA A 1 4.936 -4.099 3.165 1.00 0.00 H new HETATM 0 HB3 PCA A 1 6.468 -4.624 2.494 1.00 0.00 H new HETATM 0 HG2 PCA A 1 5.326 -5.348 5.074 1.00 0.00 H new HETATM 0 HG3 PCA A 1 6.831 -5.917 4.378 1.00 0.00 H new ATOM 15 N TRP A 2 6.020 -0.577 3.406 1.00 0.00 N ATOM 16 CA TRP A 2 5.058 0.517 3.346 1.00 0.00 C ATOM 17 C TRP A 2 4.158 0.361 2.124 1.00 0.00 C ATOM 18 O TRP A 2 4.641 0.134 1.015 1.00 0.00 O ATOM 19 CB TRP A 2 5.793 1.856 3.276 1.00 0.00 C ATOM 20 CG TRP A 2 4.798 2.971 3.308 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.332 3.565 4.431 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.140 3.634 2.190 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.430 4.551 4.073 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.278 4.632 2.703 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.208 3.468 0.795 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.510 5.438 1.861 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.436 4.277 -0.055 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.589 5.260 0.477 1.00 0.00 C ATOM 0 H TRP A 2 6.989 -0.301 3.248 1.00 0.00 H new ATOM 0 HA TRP A 2 4.443 0.491 4.246 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.485 1.948 4.113 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.387 1.910 2.364 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.617 3.311 5.441 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.937 5.145 4.740 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.857 2.714 0.375 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.859 6.194 2.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.495 4.141 -1.125 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.998 5.879 -0.182 1.00 0.00 H new ATOM 39 N CYS A 3 2.850 0.480 2.339 1.00 0.00 N ATOM 40 CA CYS A 3 1.885 0.345 1.250 1.00 0.00 C ATOM 41 C CYS A 3 1.087 1.633 1.075 1.00 0.00 C ATOM 42 O CYS A 3 0.864 2.374 2.032 1.00 0.00 O ATOM 43 CB CYS A 3 0.941 -0.825 1.529 1.00 0.00 C ATOM 44 SG CYS A 3 1.885 -2.369 1.611 1.00 0.00 S ATOM 0 H CYS A 3 2.435 0.669 3.252 1.00 0.00 H new ATOM 0 HA CYS A 3 2.430 0.150 0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.412 -0.661 2.468 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.187 -0.890 0.745 1.00 0.00 H new ATOM 49 N GLN A 4 0.655 1.887 -0.157 1.00 0.00 N ATOM 50 CA GLN A 4 -0.116 3.081 -0.451 1.00 0.00 C ATOM 51 C GLN A 4 -1.607 2.838 -0.197 1.00 0.00 C ATOM 52 O GLN A 4 -2.034 1.699 -0.011 1.00 0.00 O ATOM 53 CB GLN A 4 0.094 3.495 -1.912 1.00 0.00 C ATOM 54 CG GLN A 4 1.102 2.558 -2.584 1.00 0.00 C ATOM 55 CD GLN A 4 1.398 3.038 -4.000 1.00 0.00 C ATOM 56 OE1 GLN A 4 1.748 4.201 -4.202 1.00 0.00 O ATOM 57 NE2 GLN A 4 1.287 2.205 -4.998 1.00 0.00 N ATOM 0 H GLN A 4 0.827 1.283 -0.961 1.00 0.00 H new ATOM 0 HA GLN A 4 0.227 3.880 0.206 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.855 3.465 -2.447 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.454 4.523 -1.959 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.023 2.525 -2.003 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.705 1.543 -2.611 1.00 0.00 H new ATOM 0 HE21 GLN A 4 0.997 1.242 -4.829 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.490 2.517 -5.948 1.00 0.00 H new ATOM 66 N PRO A 5 -2.409 3.876 -0.194 1.00 0.00 N ATOM 67 CA PRO A 5 -3.881 3.743 0.037 1.00 0.00 C ATOM 68 C PRO A 5 -4.534 2.817 -0.986 1.00 0.00 C ATOM 69 O PRO A 5 -4.229 2.878 -2.176 1.00 0.00 O ATOM 70 CB PRO A 5 -4.421 5.168 -0.142 1.00 0.00 C ATOM 71 CG PRO A 5 -3.248 6.070 0.008 1.00 0.00 C ATOM 72 CD PRO A 5 -2.013 5.279 -0.404 1.00 0.00 C ATOM 0 HA PRO A 5 -4.094 3.315 1.017 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.885 5.290 -1.121 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.184 5.393 0.603 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.363 6.956 -0.616 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.158 6.415 1.038 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.745 5.468 -1.444 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.147 5.545 0.202 1.00 0.00 H new ATOM 80 N GLY A 6 -5.446 1.980 -0.512 1.00 0.00 N ATOM 81 CA GLY A 6 -6.156 1.055 -1.390 1.00 0.00 C ATOM 82 C GLY A 6 -5.327 -0.195 -1.671 1.00 0.00 C ATOM 83 O GLY A 6 -5.760 -1.081 -2.411 1.00 0.00 O ATOM 0 H GLY A 6 -5.712 1.921 0.471 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.103 0.770 -0.931 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.395 1.554 -2.329 1.00 0.00 H new ATOM 87 N TYR A 7 -4.141 -0.262 -1.074 1.00 0.00 N ATOM 88 CA TYR A 7 -3.256 -1.409 -1.257 1.00 0.00 C ATOM 89 C TYR A 7 -2.897 -2.028 0.088 1.00 0.00 C ATOM 90 O TYR A 7 -3.099 -1.426 1.143 1.00 0.00 O ATOM 91 CB TYR A 7 -1.973 -0.983 -1.973 1.00 0.00 C ATOM 92 CG TYR A 7 -2.237 -0.829 -3.453 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.071 0.193 -3.922 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.657 -1.729 -4.355 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.326 0.314 -5.293 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.912 -1.607 -5.726 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.747 -0.586 -6.196 1.00 0.00 C ATOM 98 OH TYR A 7 -2.999 -0.465 -7.547 1.00 0.00 O ATOM 0 H TYR A 7 -3.770 0.463 -0.460 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.781 -2.147 -1.863 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.611 -0.042 -1.559 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.191 -1.725 -1.809 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.518 0.888 -3.226 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.013 -2.517 -3.993 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.970 1.102 -5.655 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.464 -2.301 -6.422 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.520 -1.168 -8.033 1.00 0.00 H new ATOM 108 N ALA A 8 -2.354 -3.232 0.035 1.00 0.00 N ATOM 109 CA ALA A 8 -1.950 -3.932 1.245 1.00 0.00 C ATOM 110 C ALA A 8 -0.701 -4.755 0.979 1.00 0.00 C ATOM 111 O ALA A 8 -0.575 -5.395 -0.064 1.00 0.00 O ATOM 112 CB ALA A 8 -3.071 -4.850 1.731 1.00 0.00 C ATOM 0 H ALA A 8 -2.182 -3.745 -0.830 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.738 -3.191 2.016 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.752 -5.366 2.637 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.960 -4.257 1.945 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.302 -5.583 0.958 1.00 0.00 H new ATOM 118 N TYR A 9 0.224 -4.731 1.925 1.00 0.00 N ATOM 119 CA TYR A 9 1.460 -5.470 1.765 1.00 0.00 C ATOM 120 C TYR A 9 1.172 -6.913 1.377 1.00 0.00 C ATOM 121 O TYR A 9 0.259 -7.541 1.914 1.00 0.00 O ATOM 122 CB TYR A 9 2.280 -5.437 3.054 1.00 0.00 C ATOM 123 CG TYR A 9 3.521 -6.293 2.901 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.331 -6.187 1.764 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.860 -7.191 3.920 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.480 -6.978 1.647 1.00 0.00 C ATOM 127 CE2 TYR A 9 5.010 -7.981 3.804 1.00 0.00 C ATOM 128 CZ TYR A 9 5.819 -7.875 2.667 1.00 0.00 C ATOM 129 OH TYR A 9 6.952 -8.655 2.552 1.00 0.00 O ATOM 0 H TYR A 9 0.142 -4.214 2.800 1.00 0.00 H new ATOM 0 HA TYR A 9 2.035 -4.996 0.970 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.563 -4.411 3.289 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.678 -5.800 3.887 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.069 -5.495 0.977 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.234 -7.274 4.796 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.105 -6.896 0.770 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.273 -8.672 4.592 1.00 0.00 H new ATOM 0 HH TYR A 9 7.042 -9.221 3.347 1.00 0.00 H new ATOM 139 N ASN A 10 1.946 -7.422 0.427 1.00 0.00 N ATOM 140 CA ASN A 10 1.766 -8.783 -0.051 1.00 0.00 C ATOM 141 C ASN A 10 3.036 -9.614 0.211 1.00 0.00 C ATOM 142 O ASN A 10 3.928 -9.686 -0.635 1.00 0.00 O ATOM 143 CB ASN A 10 1.459 -8.757 -1.547 1.00 0.00 C ATOM 144 CG ASN A 10 0.510 -9.900 -1.886 1.00 0.00 C ATOM 145 OD1 ASN A 10 0.997 -11.039 -2.300 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.707 -9.756 -1.767 1.00 0.00 N flip ATOM 0 H ASN A 10 2.704 -6.911 -0.026 1.00 0.00 H new ATOM 0 HA ASN A 10 0.935 -9.243 0.483 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.010 -7.803 -1.821 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.381 -8.852 -2.121 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.086 -8.866 -1.444 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.336 -10.527 -1.992 1.00 0.00 H new ATOM 153 N PRO A 11 3.140 -10.227 1.368 1.00 0.00 N ATOM 154 CA PRO A 11 4.327 -11.055 1.741 1.00 0.00 C ATOM 155 C PRO A 11 4.454 -12.309 0.877 1.00 0.00 C ATOM 156 O PRO A 11 5.373 -13.108 1.060 1.00 0.00 O ATOM 157 CB PRO A 11 4.092 -11.442 3.210 1.00 0.00 C ATOM 158 CG PRO A 11 2.905 -10.658 3.676 1.00 0.00 C ATOM 159 CD PRO A 11 2.143 -10.199 2.440 1.00 0.00 C ATOM 0 HA PRO A 11 5.253 -10.500 1.590 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.910 -12.513 3.304 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.969 -11.213 3.816 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.267 -11.271 4.313 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.221 -9.801 4.271 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.305 -10.861 2.221 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.732 -9.198 2.575 1.00 0.00 H new ATOM 167 N VAL A 12 3.526 -12.480 -0.058 1.00 0.00 N ATOM 168 CA VAL A 12 3.544 -13.648 -0.932 1.00 0.00 C ATOM 169 C VAL A 12 4.073 -13.274 -2.307 1.00 0.00 C ATOM 170 O VAL A 12 4.521 -14.133 -3.068 1.00 0.00 O ATOM 171 CB VAL A 12 2.132 -14.227 -1.056 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.197 -15.581 -1.766 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.531 -14.410 0.340 1.00 0.00 C ATOM 0 H VAL A 12 2.758 -11.831 -0.230 1.00 0.00 H new ATOM 0 HA VAL A 12 4.203 -14.399 -0.498 1.00 0.00 H new ATOM 0 HB VAL A 12 1.508 -13.544 -1.633 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.192 -15.994 -1.855 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.625 -15.450 -2.760 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.821 -16.264 -1.190 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.526 -14.822 0.252 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.154 -15.093 0.918 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.485 -13.445 0.846 1.00 0.00 H new ATOM 183 N LEU A 13 4.027 -11.983 -2.610 1.00 0.00 N ATOM 184 CA LEU A 13 4.511 -11.484 -3.888 1.00 0.00 C ATOM 185 C LEU A 13 5.803 -10.695 -3.689 1.00 0.00 C ATOM 186 O LEU A 13 6.749 -10.832 -4.467 1.00 0.00 O ATOM 187 CB LEU A 13 3.426 -10.627 -4.558 1.00 0.00 C ATOM 188 CG LEU A 13 4.034 -9.406 -5.249 1.00 0.00 C ATOM 189 CD1 LEU A 13 5.017 -9.847 -6.338 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.922 -8.581 -5.897 1.00 0.00 C ATOM 0 H LEU A 13 3.659 -11.264 -1.987 1.00 0.00 H new ATOM 0 HA LEU A 13 4.732 -12.324 -4.546 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.883 -11.228 -5.287 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.702 -10.302 -3.810 1.00 0.00 H new ATOM 0 HG LEU A 13 4.561 -8.810 -4.504 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.442 -8.968 -6.822 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.816 -10.437 -5.889 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.493 -10.451 -7.079 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.355 -7.710 -6.390 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.398 -9.191 -6.633 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.219 -8.252 -5.131 1.00 0.00 H new ATOM 202 N GLY A 14 5.843 -9.886 -2.625 1.00 0.00 N ATOM 203 CA GLY A 14 7.033 -9.095 -2.305 1.00 0.00 C ATOM 204 C GLY A 14 6.738 -7.591 -2.272 1.00 0.00 C ATOM 205 O GLY A 14 7.623 -6.796 -1.958 1.00 0.00 O ATOM 0 H GLY A 14 5.068 -9.763 -1.974 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.425 -9.408 -1.337 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.809 -9.295 -3.044 1.00 0.00 H new ATOM 209 N ILE A 15 5.505 -7.200 -2.587 1.00 0.00 N ATOM 210 CA ILE A 15 5.135 -5.785 -2.575 1.00 0.00 C ATOM 211 C ILE A 15 3.672 -5.625 -2.175 1.00 0.00 C ATOM 212 O ILE A 15 3.025 -6.590 -1.780 1.00 0.00 O ATOM 213 CB ILE A 15 5.360 -5.148 -3.949 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.610 -5.942 -5.024 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.856 -5.155 -4.271 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.177 -5.002 -6.147 1.00 0.00 C ATOM 0 H ILE A 15 4.752 -7.835 -2.851 1.00 0.00 H new ATOM 0 HA ILE A 15 5.769 -5.279 -1.846 1.00 0.00 H new ATOM 0 HB ILE A 15 4.988 -4.124 -3.933 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.250 -6.729 -5.422 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.738 -6.430 -4.588 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.020 -4.702 -5.249 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.394 -4.586 -3.513 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.221 -6.182 -4.281 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.644 -5.569 -6.910 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.521 -4.231 -5.743 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.057 -4.535 -6.590 1.00 0.00 H new ATOM 228 N CYS A 16 3.155 -4.402 -2.283 1.00 0.00 N ATOM 229 CA CYS A 16 1.774 -4.141 -1.933 1.00 0.00 C ATOM 230 C CYS A 16 0.891 -4.313 -3.156 1.00 0.00 C ATOM 231 O CYS A 16 1.271 -3.961 -4.273 1.00 0.00 O ATOM 232 CB CYS A 16 1.637 -2.721 -1.390 1.00 0.00 C ATOM 233 SG CYS A 16 2.906 -2.432 -0.133 1.00 0.00 S ATOM 0 H CYS A 16 3.674 -3.586 -2.609 1.00 0.00 H new ATOM 0 HA CYS A 16 1.461 -4.848 -1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.741 -1.999 -2.200 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.645 -2.578 -0.961 1.00 0.00 H new ATOM 238 N THR A 17 -0.290 -4.862 -2.922 1.00 0.00 N ATOM 239 CA THR A 17 -1.251 -5.094 -3.997 1.00 0.00 C ATOM 240 C THR A 17 -2.613 -4.517 -3.635 1.00 0.00 C ATOM 241 O THR A 17 -2.943 -4.372 -2.459 1.00 0.00 O ATOM 242 CB THR A 17 -1.390 -6.593 -4.267 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.851 -7.251 -3.095 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.035 -7.160 -4.676 1.00 0.00 C ATOM 0 H THR A 17 -0.609 -5.156 -1.999 1.00 0.00 H new ATOM 0 HA THR A 17 -0.883 -4.596 -4.894 1.00 0.00 H new ATOM 0 HB THR A 17 -2.109 -6.752 -5.071 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.016 -8.196 -3.294 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.131 -8.228 -4.869 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.312 -6.658 -5.579 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.684 -7.000 -3.873 1.00 0.00 H new ATOM 252 N ILE A 18 -3.399 -4.181 -4.651 1.00 0.00 N ATOM 253 CA ILE A 18 -4.710 -3.616 -4.418 1.00 0.00 C ATOM 254 C ILE A 18 -5.560 -4.553 -3.569 1.00 0.00 C ATOM 255 O ILE A 18 -5.660 -5.747 -3.853 1.00 0.00 O ATOM 256 CB ILE A 18 -5.396 -3.353 -5.755 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.572 -2.394 -5.552 1.00 0.00 C ATOM 258 CG2 ILE A 18 -5.917 -4.677 -6.317 1.00 0.00 C ATOM 259 CD1 ILE A 18 -6.875 -1.673 -6.859 1.00 0.00 C ATOM 0 H ILE A 18 -3.149 -4.291 -5.634 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.596 -2.677 -3.877 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.683 -2.908 -6.449 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.450 -2.946 -5.217 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.334 -1.670 -4.773 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.409 -4.498 -7.273 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.083 -5.364 -6.461 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.630 -5.113 -5.618 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.712 -0.991 -6.713 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.998 -1.108 -7.175 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.132 -2.403 -7.626 1.00 0.00 H new ATOM 271 N THR A 19 -6.174 -3.999 -2.530 1.00 0.00 N ATOM 272 CA THR A 19 -7.014 -4.793 -1.643 1.00 0.00 C ATOM 273 C THR A 19 -8.450 -4.842 -2.155 1.00 0.00 C ATOM 274 O THR A 19 -8.897 -3.941 -2.863 1.00 0.00 O ATOM 275 CB THR A 19 -6.993 -4.203 -0.232 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.144 -4.637 0.480 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.981 -2.678 -0.312 1.00 0.00 C ATOM 0 H THR A 19 -6.107 -3.012 -2.283 1.00 0.00 H new ATOM 0 HA THR A 19 -6.617 -5.808 -1.618 1.00 0.00 H new ATOM 0 HB THR A 19 -6.097 -4.541 0.289 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.130 -4.260 1.385 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.966 -2.261 0.695 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.094 -2.349 -0.854 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.874 -2.334 -0.834 1.00 0.00 H new ATOM 285 N LEU A 20 -9.167 -5.897 -1.785 1.00 0.00 N ATOM 286 CA LEU A 20 -10.555 -6.052 -2.211 1.00 0.00 C ATOM 287 C LEU A 20 -11.409 -4.912 -1.666 1.00 0.00 C ATOM 288 O LEU A 20 -12.511 -4.661 -2.154 1.00 0.00 O ATOM 289 CB LEU A 20 -11.113 -7.392 -1.720 1.00 0.00 C ATOM 290 CG LEU A 20 -11.098 -8.416 -2.861 1.00 0.00 C ATOM 291 CD1 LEU A 20 -12.095 -8.008 -3.953 1.00 0.00 C ATOM 292 CD2 LEU A 20 -9.692 -8.486 -3.460 1.00 0.00 C ATOM 0 H LEU A 20 -8.815 -6.652 -1.196 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.585 -6.029 -3.300 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.518 -7.759 -0.884 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -12.131 -7.259 -1.353 1.00 0.00 H new ATOM 0 HG LEU A 20 -11.383 -9.391 -2.466 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -12.075 -8.743 -4.757 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -13.099 -7.960 -3.530 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -11.821 -7.030 -4.349 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -9.678 -9.213 -4.272 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -9.412 -7.506 -3.846 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.983 -8.789 -2.689 1.00 0.00 H new ATOM 304 N SER A 21 -10.891 -4.224 -0.654 1.00 0.00 N ATOM 305 CA SER A 21 -11.607 -3.111 -0.045 1.00 0.00 C ATOM 306 C SER A 21 -11.827 -2.001 -1.063 1.00 0.00 C ATOM 307 O SER A 21 -12.760 -1.210 -0.939 1.00 0.00 O ATOM 308 CB SER A 21 -10.823 -2.567 1.150 1.00 0.00 C ATOM 309 OG SER A 21 -10.781 -3.554 2.172 1.00 0.00 O ATOM 0 H SER A 21 -9.979 -4.418 -0.239 1.00 0.00 H new ATOM 0 HA SER A 21 -12.576 -3.473 0.299 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.811 -2.300 0.845 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.293 -1.658 1.525 1.00 0.00 H new ATOM 0 HG SER A 21 -10.278 -3.209 2.939 1.00 0.00 H new ATOM 315 N ARG A 22 -10.959 -1.950 -2.066 1.00 0.00 N ATOM 316 CA ARG A 22 -11.065 -0.935 -3.107 1.00 0.00 C ATOM 317 C ARG A 22 -12.395 -1.058 -3.840 1.00 0.00 C ATOM 318 O ARG A 22 -13.012 -0.054 -4.194 1.00 0.00 O ATOM 319 CB ARG A 22 -9.909 -1.082 -4.101 1.00 0.00 C ATOM 320 CG ARG A 22 -10.039 -0.024 -5.202 1.00 0.00 C ATOM 321 CD ARG A 22 -10.585 -0.665 -6.482 1.00 0.00 C ATOM 322 NE ARG A 22 -10.668 0.327 -7.548 1.00 0.00 N ATOM 323 CZ ARG A 22 -11.091 -0.008 -8.762 1.00 0.00 C ATOM 324 NH1 ARG A 22 -11.440 -1.240 -9.015 1.00 0.00 N ATOM 325 NH2 ARG A 22 -11.158 0.894 -9.703 1.00 0.00 N ATOM 0 H ARG A 22 -10.178 -2.596 -2.181 1.00 0.00 H new ATOM 0 HA ARG A 22 -11.014 0.048 -2.639 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.956 -0.969 -3.585 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.918 -2.080 -4.539 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.704 0.775 -4.873 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -9.068 0.430 -5.398 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -9.938 -1.487 -6.790 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.571 -1.089 -6.293 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.397 1.292 -7.359 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.388 -1.946 -8.281 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.765 -1.497 -9.947 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.885 1.857 -9.507 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.483 0.636 -10.635 1.00 0.00 H new ATOM 339 N ILE A 23 -12.823 -2.292 -4.080 1.00 0.00 N ATOM 340 CA ILE A 23 -14.076 -2.523 -4.795 1.00 0.00 C ATOM 341 C ILE A 23 -15.224 -1.749 -4.151 1.00 0.00 C ATOM 342 O ILE A 23 -15.514 -0.619 -4.547 1.00 0.00 O ATOM 343 CB ILE A 23 -14.394 -4.023 -4.818 1.00 0.00 C ATOM 344 CG1 ILE A 23 -13.167 -4.799 -5.320 1.00 0.00 C ATOM 345 CG2 ILE A 23 -15.590 -4.303 -5.734 1.00 0.00 C ATOM 346 CD1 ILE A 23 -12.717 -4.270 -6.687 1.00 0.00 C ATOM 0 H ILE A 23 -12.330 -3.138 -3.795 1.00 0.00 H new ATOM 0 HA ILE A 23 -13.960 -2.165 -5.818 1.00 0.00 H new ATOM 0 HB ILE A 23 -14.645 -4.345 -3.807 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.352 -4.706 -4.602 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -13.406 -5.860 -5.395 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -15.802 -5.372 -5.739 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -16.463 -3.762 -5.369 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -15.357 -3.975 -6.747 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.847 -4.832 -7.026 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.527 -4.386 -7.407 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -12.457 -3.215 -6.601 1.00 0.00 H new ATOM 358 N GLU A 24 -15.863 -2.358 -3.166 1.00 0.00 N ATOM 359 CA GLU A 24 -16.980 -1.726 -2.467 1.00 0.00 C ATOM 360 C GLU A 24 -16.767 -1.784 -0.955 1.00 0.00 C ATOM 361 O GLU A 24 -15.790 -1.239 -0.444 1.00 0.00 O ATOM 362 CB GLU A 24 -18.289 -2.425 -2.837 1.00 0.00 C ATOM 363 CG GLU A 24 -18.521 -2.325 -4.345 1.00 0.00 C ATOM 364 CD GLU A 24 -18.820 -0.882 -4.735 1.00 0.00 C ATOM 365 OE1 GLU A 24 -19.136 -0.105 -3.849 1.00 0.00 O ATOM 366 OE2 GLU A 24 -18.731 -0.576 -5.912 1.00 0.00 O ATOM 0 H GLU A 24 -15.630 -3.292 -2.828 1.00 0.00 H new ATOM 0 HA GLU A 24 -17.034 -0.681 -2.771 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -18.251 -3.471 -2.534 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -19.120 -1.968 -2.301 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -17.640 -2.679 -4.880 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -19.351 -2.968 -4.636 1.00 0.00 H new ATOM 373 N HIS A 25 -17.682 -2.452 -0.248 1.00 0.00 N ATOM 374 CA HIS A 25 -17.581 -2.586 1.200 1.00 0.00 C ATOM 375 C HIS A 25 -17.812 -1.236 1.895 1.00 0.00 C ATOM 376 O HIS A 25 -17.555 -0.189 1.303 1.00 0.00 O ATOM 377 CB HIS A 25 -16.199 -3.132 1.561 1.00 0.00 C ATOM 378 CG HIS A 25 -15.771 -4.150 0.538 1.00 0.00 C ATOM 379 ND1 HIS A 25 -16.149 -5.480 0.619 1.00 0.00 N ATOM 380 CD2 HIS A 25 -14.990 -4.050 -0.587 1.00 0.00 C ATOM 381 CE1 HIS A 25 -15.602 -6.123 -0.429 1.00 0.00 C ATOM 382 NE2 HIS A 25 -14.884 -5.297 -1.196 1.00 0.00 N ATOM 0 H HIS A 25 -18.498 -2.906 -0.658 1.00 0.00 H new ATOM 0 HA HIS A 25 -18.351 -3.277 1.543 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -15.475 -2.318 1.602 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -16.225 -3.586 2.551 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -14.528 -3.142 -0.945 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -15.728 -7.177 -0.626 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -14.369 -5.530 -2.045 1.00 0.00 H new ATOM 390 N PRO A 26 -18.283 -1.236 3.129 1.00 0.00 N ATOM 391 CA PRO A 26 -18.544 0.028 3.894 1.00 0.00 C ATOM 392 C PRO A 26 -17.419 1.043 3.756 1.00 0.00 C ATOM 393 O PRO A 26 -17.660 2.248 3.713 1.00 0.00 O ATOM 394 CB PRO A 26 -18.636 -0.456 5.339 1.00 0.00 C ATOM 395 CG PRO A 26 -19.133 -1.855 5.254 1.00 0.00 C ATOM 396 CD PRO A 26 -18.644 -2.428 3.927 1.00 0.00 C ATOM 0 HA PRO A 26 -19.435 0.542 3.533 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -17.664 -0.413 5.831 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -19.315 0.168 5.920 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -18.760 -2.447 6.090 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -20.221 -1.880 5.306 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -17.787 -3.087 4.069 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -19.420 -3.016 3.437 1.00 0.00 H new ATOM 404 N GLY A 27 -16.197 0.546 3.691 1.00 0.00 N ATOM 405 CA GLY A 27 -15.035 1.420 3.567 1.00 0.00 C ATOM 406 C GLY A 27 -15.156 2.325 2.340 1.00 0.00 C ATOM 407 O GLY A 27 -14.703 3.467 2.359 1.00 0.00 O ATOM 0 H GLY A 27 -15.980 -0.450 3.721 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -14.938 2.030 4.465 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.130 0.818 3.491 1.00 0.00 H new ATOM 411 N ASN A 28 -15.758 1.810 1.273 1.00 0.00 N ATOM 412 CA ASN A 28 -15.923 2.594 0.048 1.00 0.00 C ATOM 413 C ASN A 28 -17.210 3.420 0.101 1.00 0.00 C ATOM 414 O ASN A 28 -17.273 4.535 -0.423 1.00 0.00 O ATOM 415 CB ASN A 28 -15.966 1.660 -1.163 1.00 0.00 C ATOM 416 CG ASN A 28 -14.590 1.054 -1.403 1.00 0.00 C ATOM 417 OD1 ASN A 28 -14.479 -0.018 -2.139 1.00 0.00 O flip ATOM 418 ND2 ASN A 28 -13.588 1.568 -0.905 1.00 0.00 N flip ATOM 0 H ASN A 28 -16.137 0.864 1.228 1.00 0.00 H new ATOM 0 HA ASN A 28 -15.075 3.273 -0.042 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -16.697 0.869 -0.996 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -16.289 2.211 -2.046 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -13.677 2.406 -0.330 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.669 1.156 -1.067 1.00 0.00 H new ATOM 425 N TYR A 29 -18.234 2.868 0.736 1.00 0.00 N ATOM 426 CA TYR A 29 -19.514 3.559 0.841 1.00 0.00 C ATOM 427 C TYR A 29 -19.425 4.701 1.843 1.00 0.00 C ATOM 428 O TYR A 29 -20.342 5.515 1.950 1.00 0.00 O ATOM 429 CB TYR A 29 -20.607 2.582 1.273 1.00 0.00 C ATOM 430 CG TYR A 29 -20.792 1.533 0.201 1.00 0.00 C ATOM 431 CD1 TYR A 29 -21.294 1.896 -1.054 1.00 0.00 C ATOM 432 CD2 TYR A 29 -20.467 0.197 0.465 1.00 0.00 C ATOM 433 CE1 TYR A 29 -21.471 0.924 -2.046 1.00 0.00 C ATOM 434 CE2 TYR A 29 -20.644 -0.775 -0.527 1.00 0.00 C ATOM 435 CZ TYR A 29 -21.146 -0.412 -1.782 1.00 0.00 C ATOM 436 OH TYR A 29 -21.326 -1.369 -2.759 1.00 0.00 O ATOM 0 H TYR A 29 -18.206 1.952 1.183 1.00 0.00 H new ATOM 0 HA TYR A 29 -19.763 3.968 -0.138 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -20.336 2.110 2.217 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -21.542 3.116 1.441 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -21.545 2.927 -1.257 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -20.080 -0.084 1.433 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -21.858 1.205 -3.014 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -20.393 -1.806 -0.324 1.00 0.00 H new ATOM 0 HH TYR A 29 -21.262 -0.950 -3.643 1.00 0.00 H new ATOM 446 N ASP A 30 -18.317 4.757 2.574 1.00 0.00 N ATOM 447 CA ASP A 30 -18.128 5.810 3.560 1.00 0.00 C ATOM 448 C ASP A 30 -17.728 7.110 2.872 1.00 0.00 C ATOM 449 O ASP A 30 -17.526 8.132 3.528 1.00 0.00 O ATOM 450 CB ASP A 30 -17.038 5.405 4.559 1.00 0.00 C ATOM 451 CG ASP A 30 -15.678 5.360 3.865 1.00 0.00 C ATOM 452 OD1 ASP A 30 -15.637 5.609 2.672 1.00 0.00 O ATOM 453 OD2 ASP A 30 -14.700 5.079 4.538 1.00 0.00 O ATOM 0 H ASP A 30 -17.546 4.093 2.503 1.00 0.00 H new ATOM 0 HA ASP A 30 -19.068 5.960 4.092 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -17.010 6.115 5.385 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -17.270 4.429 4.985 1.00 0.00 H new ATOM 458 N TYR A 31 -17.614 7.058 1.542 1.00 0.00 N ATOM 459 CA TYR A 31 -17.240 8.238 0.768 1.00 0.00 C ATOM 460 C TYR A 31 -17.910 9.485 1.336 1.00 0.00 C ATOM 461 O TYR A 31 -18.956 9.343 1.948 1.00 0.00 O ATOM 462 CB TYR A 31 -17.657 8.057 -0.693 1.00 0.00 C ATOM 463 CG TYR A 31 -19.009 8.692 -0.911 1.00 0.00 C ATOM 464 CD1 TYR A 31 -20.174 8.000 -0.561 1.00 0.00 C ATOM 465 CD2 TYR A 31 -19.096 9.974 -1.467 1.00 0.00 C ATOM 466 CE1 TYR A 31 -21.428 8.591 -0.763 1.00 0.00 C ATOM 467 CE2 TYR A 31 -20.349 10.565 -1.671 1.00 0.00 C ATOM 468 CZ TYR A 31 -21.515 9.873 -1.319 1.00 0.00 C ATOM 469 OH TYR A 31 -22.749 10.455 -1.520 1.00 0.00 O ATOM 470 OXT TYR A 31 -17.367 10.563 1.154 1.00 0.00 O ATOM 0 H TYR A 31 -17.774 6.218 0.986 1.00 0.00 H new ATOM 0 HA TYR A 31 -16.158 8.360 0.826 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -16.918 8.513 -1.353 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -17.696 6.997 -0.943 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -20.106 7.010 -0.135 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -18.197 10.507 -1.739 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -22.327 8.058 -0.490 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -20.416 11.554 -2.100 1.00 0.00 H new ATOM 0 HH TYR A 31 -22.631 11.345 -1.912 1.00 0.00 H new TER 480 TYR A 31