USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=7 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 170:sc= 2.99 USER MOD Set 1.2: A 29 TYR OH : rot -4:sc= 0.675 USER MOD Set 2.1: A 10 ASN : amide:sc= -2.95 K(o=-2.8,f=-0.33) USER MOD Set 2.2: A 17 THR OG1 : rot -130:sc= 0.102 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=-0.21) 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 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.647 X(o=-0.65,f=-0.44) USER MOD Single : A 28 ASN : amide:sc= -3.01 K(o=-3,f=-2.5!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 7.035 -3.025 5.218 1.00 0.00 N HETATM 2 CA PCA A 1 6.562 -2.845 3.828 1.00 0.00 C HETATM 3 CB PCA A 1 5.978 -4.196 3.416 1.00 0.00 C HETATM 4 CG PCA A 1 6.145 -5.089 4.637 1.00 0.00 C HETATM 5 CD PCA A 1 6.767 -4.274 5.568 1.00 0.00 C HETATM 6 OE PCA A 1 7.064 -4.687 6.687 1.00 0.00 O HETATM 7 C PCA A 1 5.587 -1.856 3.758 1.00 0.00 C HETATM 8 O PCA A 1 4.393 -2.189 3.930 1.00 0.00 O HETATM 0 H2 PCA A 1 7.762 -3.768 5.244 1.00 0.00 H new HETATM 0 HA PCA A 1 7.373 -2.532 3.170 1.00 0.00 H new HETATM 0 HB2 PCA A 1 4.929 -4.103 3.136 1.00 0.00 H new HETATM 0 HB3 PCA A 1 6.503 -4.606 2.553 1.00 0.00 H new HETATM 0 HG2 PCA A 1 5.183 -5.449 5.002 1.00 0.00 H new HETATM 0 HG3 PCA A 1 6.749 -5.967 4.409 1.00 0.00 H new ATOM 15 N TRP A 2 5.988 -0.615 3.510 1.00 0.00 N ATOM 16 CA TRP A 2 5.032 0.484 3.420 1.00 0.00 C ATOM 17 C TRP A 2 4.158 0.332 2.179 1.00 0.00 C ATOM 18 O TRP A 2 4.664 0.107 1.080 1.00 0.00 O ATOM 19 CB TRP A 2 5.777 1.819 3.362 1.00 0.00 C ATOM 20 CG TRP A 2 4.789 2.940 3.362 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.308 3.553 4.467 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.153 3.592 2.224 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.418 4.539 4.081 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.289 4.602 2.708 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.242 3.407 0.832 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.539 5.400 1.843 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.489 4.208 -0.042 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.640 5.203 0.463 1.00 0.00 C ATOM 0 H TRP A 2 6.961 -0.345 3.368 1.00 0.00 H new ATOM 0 HA TRP A 2 4.395 0.462 4.304 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.448 1.911 4.216 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.395 1.864 2.465 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.575 3.312 5.485 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.918 5.145 4.731 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.894 2.644 0.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.885 6.164 2.237 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.564 4.057 -1.109 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.064 5.817 -0.214 1.00 0.00 H new ATOM 39 N CYS A 3 2.845 0.458 2.364 1.00 0.00 N ATOM 40 CA CYS A 3 1.905 0.330 1.253 1.00 0.00 C ATOM 41 C CYS A 3 1.103 1.616 1.078 1.00 0.00 C ATOM 42 O CYS A 3 0.872 2.345 2.043 1.00 0.00 O ATOM 43 CB CYS A 3 0.957 -0.841 1.499 1.00 0.00 C ATOM 44 SG CYS A 3 1.906 -2.380 1.587 1.00 0.00 S ATOM 0 H CYS A 3 2.410 0.647 3.267 1.00 0.00 H new ATOM 0 HA CYS A 3 2.473 0.145 0.341 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.406 -0.688 2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.221 -0.901 0.697 1.00 0.00 H new ATOM 49 N GLN A 4 0.667 1.877 -0.150 1.00 0.00 N ATOM 50 CA GLN A 4 -0.120 3.066 -0.432 1.00 0.00 C ATOM 51 C GLN A 4 -1.611 2.806 -0.181 1.00 0.00 C ATOM 52 O GLN A 4 -2.023 1.662 0.006 1.00 0.00 O ATOM 53 CB GLN A 4 0.084 3.500 -1.889 1.00 0.00 C ATOM 54 CG GLN A 4 1.085 2.568 -2.578 1.00 0.00 C ATOM 55 CD GLN A 4 1.372 3.060 -3.993 1.00 0.00 C ATOM 56 OE1 GLN A 4 1.673 4.236 -4.194 1.00 0.00 O ATOM 57 NE2 GLN A 4 1.299 2.223 -4.992 1.00 0.00 N ATOM 0 H GLN A 4 0.845 1.283 -0.960 1.00 0.00 H new ATOM 0 HA GLN A 4 0.215 3.860 0.235 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.868 3.481 -2.419 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.447 4.527 -1.924 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.011 2.528 -2.004 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.686 1.554 -2.611 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.049 1.248 -4.824 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.492 2.544 -5.941 1.00 0.00 H new ATOM 66 N PRO A 5 -2.421 3.845 -0.175 1.00 0.00 N ATOM 67 CA PRO A 5 -3.892 3.718 0.051 1.00 0.00 C ATOM 68 C PRO A 5 -4.549 2.808 -0.984 1.00 0.00 C ATOM 69 O PRO A 5 -4.229 2.867 -2.170 1.00 0.00 O ATOM 70 CB PRO A 5 -4.425 5.149 -0.106 1.00 0.00 C ATOM 71 CG PRO A 5 -3.247 6.049 0.041 1.00 0.00 C ATOM 72 CD PRO A 5 -2.021 5.249 -0.380 1.00 0.00 C ATOM 0 HA PRO A 5 -4.109 3.278 1.024 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.899 5.284 -1.078 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.179 5.369 0.649 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.360 6.937 -0.581 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.149 6.391 1.071 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.758 5.441 -1.420 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.150 5.508 0.222 1.00 0.00 H new ATOM 80 N GLY A 6 -5.472 1.976 -0.524 1.00 0.00 N ATOM 81 CA GLY A 6 -6.179 1.061 -1.416 1.00 0.00 C ATOM 82 C GLY A 6 -5.350 -0.190 -1.702 1.00 0.00 C ATOM 83 O GLY A 6 -5.789 -1.081 -2.430 1.00 0.00 O ATOM 0 H GLY A 6 -5.750 1.913 0.455 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.130 0.774 -0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.409 1.569 -2.353 1.00 0.00 H new ATOM 87 N TYR A 7 -4.154 -0.250 -1.121 1.00 0.00 N ATOM 88 CA TYR A 7 -3.268 -1.396 -1.313 1.00 0.00 C ATOM 89 C TYR A 7 -2.917 -2.028 0.025 1.00 0.00 C ATOM 90 O TYR A 7 -3.145 -1.442 1.083 1.00 0.00 O ATOM 91 CB TYR A 7 -1.981 -0.966 -2.019 1.00 0.00 C ATOM 92 CG TYR A 7 -2.235 -0.817 -3.497 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.061 0.210 -3.970 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.653 -1.719 -4.395 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.305 0.334 -5.343 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.898 -1.594 -5.769 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.725 -0.568 -6.242 1.00 0.00 C ATOM 98 OH TYR A 7 -2.965 -0.445 -7.595 1.00 0.00 O ATOM 0 H TYR A 7 -3.777 0.479 -0.515 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.791 -2.126 -1.930 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.626 -0.022 -1.605 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.197 -1.704 -1.848 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.509 0.906 -3.276 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.016 -2.511 -4.029 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.941 1.126 -5.709 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.449 -2.289 -6.463 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.486 -1.151 -8.078 1.00 0.00 H new ATOM 108 N ALA A 8 -2.359 -3.225 -0.031 1.00 0.00 N ATOM 109 CA ALA A 8 -1.967 -3.930 1.182 1.00 0.00 C ATOM 110 C ALA A 8 -0.709 -4.749 0.925 1.00 0.00 C ATOM 111 O ALA A 8 -0.580 -5.398 -0.112 1.00 0.00 O ATOM 112 CB ALA A 8 -3.093 -4.850 1.655 1.00 0.00 C ATOM 0 H ALA A 8 -2.167 -3.729 -0.897 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.765 -3.193 1.960 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.782 -5.368 2.562 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.984 -4.257 1.863 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.316 -5.581 0.878 1.00 0.00 H new ATOM 118 N TYR A 9 0.212 -4.715 1.876 1.00 0.00 N ATOM 119 CA TYR A 9 1.456 -5.453 1.738 1.00 0.00 C ATOM 120 C TYR A 9 1.182 -6.898 1.355 1.00 0.00 C ATOM 121 O TYR A 9 0.278 -7.533 1.899 1.00 0.00 O ATOM 122 CB TYR A 9 2.260 -5.413 3.040 1.00 0.00 C ATOM 123 CG TYR A 9 3.507 -6.284 2.916 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.308 -6.216 1.770 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.848 -7.155 3.957 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.450 -7.019 1.665 1.00 0.00 C ATOM 127 CE2 TYR A 9 4.990 -7.958 3.852 1.00 0.00 C ATOM 128 CZ TYR A 9 5.791 -7.890 2.706 1.00 0.00 C ATOM 129 OH TYR A 9 6.917 -8.682 2.603 1.00 0.00 O ATOM 0 H TYR A 9 0.122 -4.188 2.745 1.00 0.00 H new ATOM 0 HA TYR A 9 2.038 -4.978 0.948 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.546 -4.386 3.268 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.643 -5.764 3.868 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.045 -5.544 0.967 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.230 -7.208 4.841 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.068 -6.966 0.781 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.253 -8.630 4.655 1.00 0.00 H new ATOM 0 HH TYR A 9 7.009 -9.227 3.413 1.00 0.00 H new ATOM 139 N ASN A 10 1.966 -7.406 0.412 1.00 0.00 N ATOM 140 CA ASN A 10 1.799 -8.776 -0.047 1.00 0.00 C ATOM 141 C ASN A 10 3.080 -9.595 0.217 1.00 0.00 C ATOM 142 O ASN A 10 3.972 -9.664 -0.629 1.00 0.00 O ATOM 143 CB ASN A 10 1.475 -8.774 -1.536 1.00 0.00 C ATOM 144 CG ASN A 10 0.526 -9.923 -1.852 1.00 0.00 C ATOM 145 OD1 ASN A 10 -0.690 -9.781 -1.719 1.00 0.00 O ATOM 146 ND2 ASN A 10 1.011 -11.062 -2.268 1.00 0.00 N ATOM 0 H ASN A 10 2.719 -6.892 -0.046 1.00 0.00 H new ATOM 0 HA ASN A 10 0.979 -9.238 0.502 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.020 -7.825 -1.819 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.391 -8.874 -2.118 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.382 -11.836 -2.483 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.018 -11.178 -2.378 1.00 0.00 H new ATOM 153 N PRO A 11 3.187 -10.210 1.376 1.00 0.00 N ATOM 154 CA PRO A 11 4.376 -11.029 1.754 1.00 0.00 C ATOM 155 C PRO A 11 4.505 -12.287 0.896 1.00 0.00 C ATOM 156 O PRO A 11 5.429 -13.078 1.080 1.00 0.00 O ATOM 157 CB PRO A 11 4.140 -11.404 3.217 1.00 0.00 C ATOM 158 CG PRO A 11 2.938 -10.647 3.684 1.00 0.00 C ATOM 159 CD PRO A 11 2.183 -10.189 2.445 1.00 0.00 C ATOM 0 HA PRO A 11 5.302 -10.474 1.602 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.980 -12.478 3.317 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.011 -11.153 3.823 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.305 -11.278 4.308 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.234 -9.792 4.292 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.349 -10.854 2.220 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.767 -9.190 2.580 1.00 0.00 H new ATOM 167 N VAL A 12 3.569 -12.468 -0.032 1.00 0.00 N ATOM 168 CA VAL A 12 3.583 -13.644 -0.899 1.00 0.00 C ATOM 169 C VAL A 12 4.080 -13.273 -2.286 1.00 0.00 C ATOM 170 O VAL A 12 4.492 -14.136 -3.062 1.00 0.00 O ATOM 171 CB VAL A 12 2.179 -14.240 -1.002 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.251 -15.590 -1.720 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.604 -14.436 0.403 1.00 0.00 C ATOM 0 H VAL A 12 2.798 -11.822 -0.203 1.00 0.00 H new ATOM 0 HA VAL A 12 4.257 -14.383 -0.465 1.00 0.00 H new ATOM 0 HB VAL A 12 1.536 -13.564 -1.565 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.251 -16.016 -1.794 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.660 -15.449 -2.720 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.893 -16.268 -1.157 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.603 -14.861 0.330 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.245 -15.113 0.967 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.554 -13.474 0.913 1.00 0.00 H new ATOM 183 N LEU A 13 4.032 -11.986 -2.590 1.00 0.00 N ATOM 184 CA LEU A 13 4.485 -11.500 -3.881 1.00 0.00 C ATOM 185 C LEU A 13 5.793 -10.724 -3.690 1.00 0.00 C ATOM 186 O LEU A 13 6.730 -10.863 -4.476 1.00 0.00 O ATOM 187 CB LEU A 13 3.383 -10.635 -4.549 1.00 0.00 C ATOM 188 CG LEU A 13 3.994 -9.419 -5.260 1.00 0.00 C ATOM 189 CD1 LEU A 13 4.954 -9.890 -6.366 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.892 -8.573 -5.896 1.00 0.00 C ATOM 0 H LEU A 13 3.685 -11.262 -1.961 1.00 0.00 H new ATOM 0 HA LEU A 13 4.679 -12.337 -4.551 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.827 -11.239 -5.266 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.671 -10.300 -3.794 1.00 0.00 H new ATOM 0 HG LEU A 13 4.536 -8.824 -4.525 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.385 -9.023 -6.867 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.752 -10.488 -5.925 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.407 -10.493 -7.090 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.337 -7.713 -6.397 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.345 -9.174 -6.623 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.207 -8.227 -5.122 1.00 0.00 H new ATOM 202 N GLY A 14 5.846 -9.905 -2.631 1.00 0.00 N ATOM 203 CA GLY A 14 7.040 -9.106 -2.341 1.00 0.00 C ATOM 204 C GLY A 14 6.756 -7.597 -2.307 1.00 0.00 C ATOM 205 O GLY A 14 7.652 -6.799 -2.036 1.00 0.00 O ATOM 0 H GLY A 14 5.082 -9.780 -1.967 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.453 -9.415 -1.381 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.800 -9.311 -3.095 1.00 0.00 H new ATOM 209 N ILE A 15 5.513 -7.213 -2.585 1.00 0.00 N ATOM 210 CA ILE A 15 5.132 -5.798 -2.580 1.00 0.00 C ATOM 211 C ILE A 15 3.672 -5.639 -2.176 1.00 0.00 C ATOM 212 O ILE A 15 3.030 -6.604 -1.769 1.00 0.00 O ATOM 213 CB ILE A 15 5.354 -5.173 -3.962 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.587 -5.976 -5.021 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.846 -5.195 -4.295 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.154 -5.050 -6.157 1.00 0.00 C ATOM 0 H ILE A 15 4.755 -7.855 -2.816 1.00 0.00 H new ATOM 0 HA ILE A 15 5.761 -5.283 -1.854 1.00 0.00 H new ATOM 0 HB ILE A 15 4.994 -4.144 -3.955 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.216 -6.776 -5.411 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.714 -6.448 -4.571 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.006 -4.751 -5.278 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.395 -4.625 -3.545 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.203 -6.225 -4.300 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.610 -5.624 -6.907 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.509 -4.266 -5.761 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.035 -4.599 -6.614 1.00 0.00 H new ATOM 228 N CYS A 16 3.152 -4.419 -2.301 1.00 0.00 N ATOM 229 CA CYS A 16 1.772 -4.157 -1.950 1.00 0.00 C ATOM 230 C CYS A 16 0.877 -4.329 -3.166 1.00 0.00 C ATOM 231 O CYS A 16 1.254 -3.985 -4.287 1.00 0.00 O ATOM 232 CB CYS A 16 1.640 -2.736 -1.408 1.00 0.00 C ATOM 233 SG CYS A 16 2.916 -2.445 -0.161 1.00 0.00 S ATOM 0 H CYS A 16 3.667 -3.607 -2.641 1.00 0.00 H new ATOM 0 HA CYS A 16 1.462 -4.867 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.739 -2.015 -2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.651 -2.592 -0.972 1.00 0.00 H new ATOM 238 N THR A 17 -0.308 -4.866 -2.930 1.00 0.00 N ATOM 239 CA THR A 17 -1.270 -5.090 -4.010 1.00 0.00 C ATOM 240 C THR A 17 -2.626 -4.507 -3.643 1.00 0.00 C ATOM 241 O THR A 17 -2.952 -4.364 -2.466 1.00 0.00 O ATOM 242 CB THR A 17 -1.417 -6.587 -4.293 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.864 -7.249 -3.118 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.070 -7.159 -4.726 1.00 0.00 C ATOM 0 H THR A 17 -0.631 -5.156 -2.007 1.00 0.00 H new ATOM 0 HA THR A 17 -0.898 -4.592 -4.905 1.00 0.00 H new ATOM 0 HB THR A 17 -2.144 -6.737 -5.091 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.294 -8.027 -2.944 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.175 -8.225 -4.927 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.268 -6.651 -5.629 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.661 -7.010 -3.931 1.00 0.00 H new ATOM 252 N ILE A 18 -3.412 -4.172 -4.655 1.00 0.00 N ATOM 253 CA ILE A 18 -4.721 -3.608 -4.423 1.00 0.00 C ATOM 254 C ILE A 18 -5.563 -4.544 -3.570 1.00 0.00 C ATOM 255 O ILE A 18 -5.656 -5.739 -3.849 1.00 0.00 O ATOM 256 CB ILE A 18 -5.408 -3.357 -5.754 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.627 -2.462 -5.536 1.00 0.00 C ATOM 258 CG2 ILE A 18 -5.859 -4.688 -6.348 1.00 0.00 C ATOM 259 CD1 ILE A 18 -7.014 -1.793 -6.848 1.00 0.00 C ATOM 0 H ILE A 18 -3.163 -4.282 -5.638 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.609 -2.665 -3.889 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.713 -2.867 -6.436 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.461 -3.053 -5.158 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.405 -1.706 -4.783 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.353 -4.511 -7.304 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -4.992 -5.331 -6.501 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.555 -5.174 -5.665 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.884 -1.156 -6.689 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.182 -1.188 -7.207 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.254 -2.556 -7.588 1.00 0.00 H new ATOM 271 N THR A 19 -6.175 -3.990 -2.532 1.00 0.00 N ATOM 272 CA THR A 19 -7.011 -4.781 -1.638 1.00 0.00 C ATOM 273 C THR A 19 -8.443 -4.850 -2.156 1.00 0.00 C ATOM 274 O THR A 19 -8.868 -4.013 -2.952 1.00 0.00 O ATOM 275 CB THR A 19 -7.009 -4.171 -0.235 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.184 -4.571 0.457 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.968 -2.646 -0.334 1.00 0.00 C ATOM 0 H THR A 19 -6.109 -3.002 -2.289 1.00 0.00 H new ATOM 0 HA THR A 19 -6.601 -5.790 -1.597 1.00 0.00 H new ATOM 0 HB THR A 19 -6.130 -4.519 0.308 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.107 -4.324 1.402 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.967 -2.216 0.668 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.065 -2.340 -0.861 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.843 -2.293 -0.879 1.00 0.00 H new ATOM 285 N LEU A 20 -9.186 -5.846 -1.691 1.00 0.00 N ATOM 286 CA LEU A 20 -10.563 -6.012 -2.103 1.00 0.00 C ATOM 287 C LEU A 20 -11.409 -4.824 -1.669 1.00 0.00 C ATOM 288 O LEU A 20 -12.419 -4.501 -2.293 1.00 0.00 O ATOM 289 CB LEU A 20 -11.126 -7.281 -1.508 1.00 0.00 C ATOM 290 CG LEU A 20 -10.491 -8.489 -2.200 1.00 0.00 C ATOM 291 CD1 LEU A 20 -10.954 -9.745 -1.507 1.00 0.00 C ATOM 292 CD2 LEU A 20 -10.916 -8.542 -3.677 1.00 0.00 C ATOM 0 H LEU A 20 -8.854 -6.547 -1.029 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.589 -6.074 -3.191 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.926 -7.314 -0.437 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -12.209 -7.305 -1.631 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.406 -8.404 -2.147 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.508 -10.613 -1.992 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.649 -9.717 -0.461 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.040 -9.814 -1.567 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -10.457 -9.406 -4.157 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.001 -8.625 -3.741 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.592 -7.632 -4.182 1.00 0.00 H new ATOM 304 N SER A 21 -10.985 -4.178 -0.597 1.00 0.00 N ATOM 305 CA SER A 21 -11.707 -3.023 -0.076 1.00 0.00 C ATOM 306 C SER A 21 -11.830 -1.947 -1.152 1.00 0.00 C ATOM 307 O SER A 21 -12.852 -1.266 -1.245 1.00 0.00 O ATOM 308 CB SER A 21 -10.979 -2.451 1.139 1.00 0.00 C ATOM 309 OG SER A 21 -11.715 -1.347 1.651 1.00 0.00 O ATOM 0 H SER A 21 -10.149 -4.429 -0.070 1.00 0.00 H new ATOM 0 HA SER A 21 -12.705 -3.345 0.223 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.870 -3.218 1.906 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.974 -2.135 0.860 1.00 0.00 H new ATOM 0 HG SER A 21 -11.251 -0.979 2.432 1.00 0.00 H new ATOM 315 N ARG A 22 -10.787 -1.798 -1.960 1.00 0.00 N ATOM 316 CA ARG A 22 -10.792 -0.796 -3.020 1.00 0.00 C ATOM 317 C ARG A 22 -12.137 -0.790 -3.740 1.00 0.00 C ATOM 318 O ARG A 22 -12.588 0.252 -4.215 1.00 0.00 O ATOM 319 CB ARG A 22 -9.683 -1.098 -4.030 1.00 0.00 C ATOM 320 CG ARG A 22 -9.451 0.127 -4.923 1.00 0.00 C ATOM 321 CD ARG A 22 -8.409 1.045 -4.282 1.00 0.00 C ATOM 322 NE ARG A 22 -8.175 2.214 -5.126 1.00 0.00 N ATOM 323 CZ ARG A 22 -7.752 3.362 -4.607 1.00 0.00 C ATOM 324 NH1 ARG A 22 -7.542 3.460 -3.323 1.00 0.00 N ATOM 325 NH2 ARG A 22 -7.547 4.391 -5.383 1.00 0.00 N ATOM 0 H ARG A 22 -9.933 -2.353 -1.903 1.00 0.00 H new ATOM 0 HA ARG A 22 -10.622 0.182 -2.570 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.763 -1.359 -3.507 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.958 -1.958 -4.640 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.113 -0.190 -5.910 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.387 0.667 -5.065 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.751 1.362 -3.297 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.476 0.501 -4.136 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.339 2.148 -6.131 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.702 2.655 -2.717 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.217 4.341 -2.925 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.711 4.314 -6.387 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.222 5.273 -4.986 1.00 0.00 H new ATOM 339 N ILE A 23 -12.773 -1.954 -3.814 1.00 0.00 N ATOM 340 CA ILE A 23 -14.067 -2.059 -4.476 1.00 0.00 C ATOM 341 C ILE A 23 -15.201 -1.808 -3.488 1.00 0.00 C ATOM 342 O ILE A 23 -15.538 -0.661 -3.195 1.00 0.00 O ATOM 343 CB ILE A 23 -14.224 -3.448 -5.092 1.00 0.00 C ATOM 344 CG1 ILE A 23 -13.187 -3.637 -6.205 1.00 0.00 C ATOM 345 CG2 ILE A 23 -15.631 -3.593 -5.677 1.00 0.00 C ATOM 346 CD1 ILE A 23 -13.171 -5.102 -6.650 1.00 0.00 C ATOM 0 H ILE A 23 -12.418 -2.829 -3.428 1.00 0.00 H new ATOM 0 HA ILE A 23 -14.114 -1.304 -5.261 1.00 0.00 H new ATOM 0 HB ILE A 23 -14.071 -4.204 -4.321 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -13.425 -2.992 -7.051 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.199 -3.344 -5.849 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -15.742 -4.584 -6.116 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -16.369 -3.462 -4.886 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -15.785 -2.836 -6.446 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -12.433 -5.234 -7.441 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -12.912 -5.737 -5.803 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -14.157 -5.380 -7.023 1.00 0.00 H new ATOM 358 N GLU A 24 -15.789 -2.886 -2.978 1.00 0.00 N ATOM 359 CA GLU A 24 -16.891 -2.773 -2.021 1.00 0.00 C ATOM 360 C GLU A 24 -16.933 -3.980 -1.083 1.00 0.00 C ATOM 361 O GLU A 24 -17.828 -4.819 -1.178 1.00 0.00 O ATOM 362 CB GLU A 24 -18.227 -2.662 -2.768 1.00 0.00 C ATOM 363 CG GLU A 24 -18.294 -1.325 -3.512 1.00 0.00 C ATOM 364 CD GLU A 24 -19.682 -1.124 -4.111 1.00 0.00 C ATOM 365 OE1 GLU A 24 -20.503 -2.016 -3.970 1.00 0.00 O ATOM 366 OE2 GLU A 24 -19.905 -0.078 -4.699 1.00 0.00 O ATOM 0 H GLU A 24 -15.525 -3.844 -3.208 1.00 0.00 H new ATOM 0 HA GLU A 24 -16.727 -1.875 -1.425 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -18.330 -3.487 -3.473 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -19.056 -2.739 -2.064 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -18.063 -0.508 -2.828 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -17.543 -1.302 -4.301 1.00 0.00 H new ATOM 373 N HIS A 25 -15.957 -4.063 -0.183 1.00 0.00 N ATOM 374 CA HIS A 25 -15.898 -5.170 0.772 1.00 0.00 C ATOM 375 C HIS A 25 -15.398 -4.686 2.133 1.00 0.00 C ATOM 376 O HIS A 25 -14.288 -5.020 2.546 1.00 0.00 O ATOM 377 CB HIS A 25 -14.978 -6.266 0.242 1.00 0.00 C ATOM 378 CG HIS A 25 -15.534 -6.804 -1.045 1.00 0.00 C ATOM 379 ND1 HIS A 25 -16.472 -7.824 -1.081 1.00 0.00 N ATOM 380 CD2 HIS A 25 -15.293 -6.471 -2.355 1.00 0.00 C ATOM 381 CE1 HIS A 25 -16.758 -8.067 -2.372 1.00 0.00 C ATOM 382 NE2 HIS A 25 -16.068 -7.270 -3.191 1.00 0.00 N ATOM 0 H HIS A 25 -15.201 -3.384 -0.093 1.00 0.00 H new ATOM 0 HA HIS A 25 -16.904 -5.571 0.896 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -13.976 -5.868 0.080 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -14.888 -7.067 0.976 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -14.607 -5.706 -2.686 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -17.461 -8.816 -2.706 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -16.101 -7.251 -4.210 1.00 0.00 H new ATOM 390 N PRO A 26 -16.186 -3.909 2.827 1.00 0.00 N ATOM 391 CA PRO A 26 -15.819 -3.366 4.169 1.00 0.00 C ATOM 392 C PRO A 26 -15.633 -4.470 5.204 1.00 0.00 C ATOM 393 O PRO A 26 -14.873 -4.324 6.161 1.00 0.00 O ATOM 394 CB PRO A 26 -17.001 -2.465 4.540 1.00 0.00 C ATOM 395 CG PRO A 26 -17.741 -2.231 3.265 1.00 0.00 C ATOM 396 CD PRO A 26 -17.524 -3.472 2.410 1.00 0.00 C ATOM 0 HA PRO A 26 -14.867 -2.835 4.145 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -17.640 -2.943 5.283 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -16.657 -1.525 4.972 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -18.802 -2.071 3.455 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -17.370 -1.340 2.758 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -18.279 -4.235 2.601 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -17.564 -3.244 1.345 1.00 0.00 H new ATOM 404 N GLY A 27 -16.341 -5.574 5.006 1.00 0.00 N ATOM 405 CA GLY A 27 -16.255 -6.701 5.928 1.00 0.00 C ATOM 406 C GLY A 27 -14.838 -7.275 5.977 1.00 0.00 C ATOM 407 O GLY A 27 -14.427 -7.848 6.985 1.00 0.00 O ATOM 0 H GLY A 27 -16.977 -5.714 4.221 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -16.554 -6.380 6.926 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -16.954 -7.479 5.620 1.00 0.00 H new ATOM 411 N ASN A 28 -14.098 -7.120 4.881 1.00 0.00 N ATOM 412 CA ASN A 28 -12.734 -7.634 4.815 1.00 0.00 C ATOM 413 C ASN A 28 -11.857 -6.994 5.885 1.00 0.00 C ATOM 414 O ASN A 28 -11.024 -7.665 6.495 1.00 0.00 O ATOM 415 CB ASN A 28 -12.139 -7.354 3.433 1.00 0.00 C ATOM 416 CG ASN A 28 -12.793 -8.252 2.388 1.00 0.00 C ATOM 417 OD1 ASN A 28 -13.421 -9.253 2.735 1.00 0.00 O ATOM 418 ND2 ASN A 28 -12.682 -7.954 1.122 1.00 0.00 N ATOM 0 H ASN A 28 -14.417 -6.647 4.035 1.00 0.00 H new ATOM 0 HA ASN A 28 -12.767 -8.709 4.990 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -12.289 -6.307 3.169 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.063 -7.527 3.450 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -13.116 -8.551 0.418 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.161 -7.124 0.837 1.00 0.00 H new ATOM 425 N TYR A 29 -12.052 -5.698 6.108 1.00 0.00 N ATOM 426 CA TYR A 29 -11.272 -4.974 7.113 1.00 0.00 C ATOM 427 C TYR A 29 -12.173 -4.478 8.238 1.00 0.00 C ATOM 428 O TYR A 29 -11.723 -3.768 9.138 1.00 0.00 O ATOM 429 CB TYR A 29 -10.570 -3.783 6.463 1.00 0.00 C ATOM 430 CG TYR A 29 -9.654 -4.281 5.374 1.00 0.00 C ATOM 431 CD1 TYR A 29 -10.170 -4.554 4.102 1.00 0.00 C ATOM 432 CD2 TYR A 29 -8.291 -4.468 5.632 1.00 0.00 C ATOM 433 CE1 TYR A 29 -9.323 -5.015 3.088 1.00 0.00 C ATOM 434 CE2 TYR A 29 -7.444 -4.928 4.617 1.00 0.00 C ATOM 435 CZ TYR A 29 -7.960 -5.202 3.345 1.00 0.00 C ATOM 436 OH TYR A 29 -7.124 -5.654 2.345 1.00 0.00 O ATOM 0 H TYR A 29 -12.738 -5.129 5.612 1.00 0.00 H new ATOM 0 HA TYR A 29 -10.530 -5.655 7.530 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -11.306 -3.094 6.049 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -10.000 -3.230 7.209 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -11.222 -4.409 3.903 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -7.893 -4.257 6.614 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -9.721 -5.227 2.107 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -6.392 -5.072 4.815 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.651 -5.850 1.542 1.00 0.00 H new ATOM 446 N ASP A 30 -13.445 -4.852 8.180 1.00 0.00 N ATOM 447 CA ASP A 30 -14.396 -4.444 9.188 1.00 0.00 C ATOM 448 C ASP A 30 -14.309 -2.940 9.422 1.00 0.00 C ATOM 449 O ASP A 30 -14.387 -2.473 10.559 1.00 0.00 O ATOM 450 CB ASP A 30 -14.114 -5.187 10.483 1.00 0.00 C ATOM 451 CG ASP A 30 -14.189 -6.692 10.255 1.00 0.00 C ATOM 452 OD1 ASP A 30 -15.124 -7.130 9.605 1.00 0.00 O ATOM 453 OD2 ASP A 30 -13.307 -7.387 10.731 1.00 0.00 O ATOM 0 H ASP A 30 -13.835 -5.438 7.442 1.00 0.00 H new ATOM 0 HA ASP A 30 -15.402 -4.684 8.844 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -13.126 -4.918 10.857 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -14.835 -4.891 11.245 1.00 0.00 H new ATOM 458 N TYR A 31 -14.146 -2.186 8.340 1.00 0.00 N ATOM 459 CA TYR A 31 -14.047 -0.735 8.439 1.00 0.00 C ATOM 460 C TYR A 31 -14.716 -0.068 7.242 1.00 0.00 C ATOM 461 O TYR A 31 -14.285 -0.323 6.129 1.00 0.00 O ATOM 462 CB TYR A 31 -12.578 -0.315 8.503 1.00 0.00 C ATOM 463 CG TYR A 31 -12.470 1.177 8.304 1.00 0.00 C ATOM 464 CD1 TYR A 31 -12.745 2.048 9.365 1.00 0.00 C ATOM 465 CD2 TYR A 31 -12.095 1.691 7.057 1.00 0.00 C ATOM 466 CE1 TYR A 31 -12.645 3.433 9.179 1.00 0.00 C ATOM 467 CE2 TYR A 31 -11.996 3.075 6.870 1.00 0.00 C ATOM 468 CZ TYR A 31 -12.272 3.945 7.931 1.00 0.00 C ATOM 469 OH TYR A 31 -12.174 5.310 7.748 1.00 0.00 O ATOM 470 OXT TYR A 31 -15.649 0.689 7.455 1.00 0.00 O ATOM 0 H TYR A 31 -14.080 -2.553 7.391 1.00 0.00 H new ATOM 0 HA TYR A 31 -14.556 -0.417 9.349 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -12.150 -0.596 9.466 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -12.006 -0.837 7.736 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -13.034 1.652 10.327 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -11.882 1.019 6.239 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -12.856 4.105 9.998 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.707 3.471 5.908 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.903 5.498 6.825 1.00 0.00 H new TER 480 TYR A 31