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 -117:sc= 1.25 USER MOD Set 1.2: A 21 SER OG : rot 180:sc= 0.817 USER MOD Set 2.1: A 10 ASN :FLIP amide:sc= -0.304 F(o=-2.2,f=-0.28) USER MOD Set 2.2: A 17 THR OG1 : rot 167:sc= 0.0243 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 :FLIP no HE2:sc= -5.26! C(o=-7.5!,f=-5.3!) USER MOD Single : A 28 ASN : amide:sc= -3.01! C(o=-3!,f=-5.5!) 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 7.117 -3.032 5.052 1.00 0.00 N HETATM 2 CA PCA A 1 6.721 -2.724 3.660 1.00 0.00 C HETATM 3 CB PCA A 1 6.220 -4.044 3.075 1.00 0.00 C HETATM 4 CG PCA A 1 6.297 -5.040 4.223 1.00 0.00 C HETATM 5 CD PCA A 1 6.854 -4.314 5.261 1.00 0.00 C HETATM 6 OE PCA A 1 7.102 -4.832 6.349 1.00 0.00 O HETATM 7 C PCA A 1 5.709 -1.770 3.628 1.00 0.00 C HETATM 8 O PCA A 1 4.529 -2.154 3.784 1.00 0.00 O HETATM 0 H2 PCA A 1 7.873 -3.746 5.048 1.00 0.00 H new HETATM 0 HA PCA A 1 7.557 -2.314 3.092 1.00 0.00 H new HETATM 0 HB2 PCA A 1 5.200 -3.949 2.703 1.00 0.00 H new HETATM 0 HB3 PCA A 1 6.837 -4.362 2.235 1.00 0.00 H new HETATM 0 HG2 PCA A 1 5.311 -5.421 4.487 1.00 0.00 H new HETATM 0 HG3 PCA A 1 6.913 -5.901 3.963 1.00 0.00 H new ATOM 15 N TRP A 2 6.064 -0.505 3.430 1.00 0.00 N ATOM 16 CA TRP A 2 5.070 0.560 3.380 1.00 0.00 C ATOM 17 C TRP A 2 4.190 0.406 2.144 1.00 0.00 C ATOM 18 O TRP A 2 4.691 0.191 1.040 1.00 0.00 O ATOM 19 CB TRP A 2 5.764 1.922 3.350 1.00 0.00 C ATOM 20 CG TRP A 2 4.737 3.006 3.381 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.237 3.573 4.503 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.074 3.661 2.261 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.309 4.535 4.143 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.173 4.626 2.772 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.165 3.514 0.865 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.391 5.416 1.928 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.379 4.306 0.013 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.494 5.256 0.544 1.00 0.00 C ATOM 0 H TRP A 2 7.027 -0.194 3.302 1.00 0.00 H new ATOM 0 HA TRP A 2 4.445 0.494 4.270 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.436 2.018 4.203 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.375 2.011 2.452 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.516 3.317 5.514 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.789 5.107 4.809 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.844 2.787 0.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.711 6.146 2.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.456 4.183 -1.057 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.893 5.863 -0.117 1.00 0.00 H new ATOM 39 N CYS A 3 2.877 0.517 2.340 1.00 0.00 N ATOM 40 CA CYS A 3 1.928 0.385 1.237 1.00 0.00 C ATOM 41 C CYS A 3 1.118 1.665 1.075 1.00 0.00 C ATOM 42 O CYS A 3 0.898 2.403 2.035 1.00 0.00 O ATOM 43 CB CYS A 3 0.985 -0.792 1.494 1.00 0.00 C ATOM 44 SG CYS A 3 1.941 -2.329 1.581 1.00 0.00 S ATOM 0 H CYS A 3 2.448 0.697 3.248 1.00 0.00 H new ATOM 0 HA CYS A 3 2.488 0.204 0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.440 -0.638 2.425 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.244 -0.858 0.698 1.00 0.00 H new ATOM 49 N GLN A 4 0.679 1.926 -0.153 1.00 0.00 N ATOM 50 CA GLN A 4 -0.095 3.121 -0.436 1.00 0.00 C ATOM 51 C GLN A 4 -1.584 2.876 -0.179 1.00 0.00 C ATOM 52 O GLN A 4 -2.003 1.737 0.024 1.00 0.00 O ATOM 53 CB GLN A 4 0.112 3.550 -1.892 1.00 0.00 C ATOM 54 CG GLN A 4 1.116 2.619 -2.577 1.00 0.00 C ATOM 55 CD GLN A 4 1.410 3.115 -3.989 1.00 0.00 C ATOM 56 OE1 GLN A 4 1.763 4.279 -4.177 1.00 0.00 O ATOM 57 NE2 GLN A 4 1.292 2.295 -4.997 1.00 0.00 N ATOM 0 H GLN A 4 0.847 1.327 -0.961 1.00 0.00 H new ATOM 0 HA GLN A 4 0.249 3.915 0.227 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.839 3.527 -2.425 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.474 4.578 -1.929 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.039 2.577 -1.998 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.717 1.605 -2.615 1.00 0.00 H new ATOM 0 HE21 GLN A 4 0.999 1.331 -4.839 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.492 2.618 -5.943 1.00 0.00 H new ATOM 66 N PRO A 5 -2.391 3.910 -0.190 1.00 0.00 N ATOM 67 CA PRO A 5 -3.861 3.773 0.043 1.00 0.00 C ATOM 68 C PRO A 5 -4.513 2.850 -0.981 1.00 0.00 C ATOM 69 O PRO A 5 -4.198 2.903 -2.170 1.00 0.00 O ATOM 70 CB PRO A 5 -4.406 5.196 -0.121 1.00 0.00 C ATOM 71 CG PRO A 5 -3.233 6.102 0.011 1.00 0.00 C ATOM 72 CD PRO A 5 -2.005 5.312 -0.424 1.00 0.00 C ATOM 0 HA PRO A 5 -4.071 3.339 1.021 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.888 5.320 -1.091 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.157 5.416 0.638 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.360 6.989 -0.609 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.125 6.445 1.040 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.764 5.491 -1.472 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.125 5.587 0.157 1.00 0.00 H new ATOM 80 N GLY A 6 -5.431 2.020 -0.512 1.00 0.00 N ATOM 81 CA GLY A 6 -6.140 1.096 -1.392 1.00 0.00 C ATOM 82 C GLY A 6 -5.312 -0.155 -1.671 1.00 0.00 C ATOM 83 O GLY A 6 -5.756 -1.051 -2.389 1.00 0.00 O ATOM 0 H GLY A 6 -5.704 1.965 0.469 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.088 0.812 -0.936 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.376 1.595 -2.332 1.00 0.00 H new ATOM 87 N TYR A 7 -4.115 -0.211 -1.092 1.00 0.00 N ATOM 88 CA TYR A 7 -3.230 -1.358 -1.272 1.00 0.00 C ATOM 89 C TYR A 7 -2.879 -1.978 0.073 1.00 0.00 C ATOM 90 O TYR A 7 -3.092 -1.377 1.126 1.00 0.00 O ATOM 91 CB TYR A 7 -1.944 -0.939 -1.990 1.00 0.00 C ATOM 92 CG TYR A 7 -2.216 -0.797 -3.469 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.029 0.238 -3.945 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.655 -1.715 -4.364 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.282 0.354 -5.317 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.908 -1.599 -5.737 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.721 -0.564 -6.213 1.00 0.00 C ATOM 98 OH TYR A 7 -2.970 -0.449 -7.565 1.00 0.00 O ATOM 0 H TYR A 7 -3.736 0.524 -0.495 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.755 -2.095 -1.880 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.579 0.005 -1.584 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.163 -1.681 -1.823 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.461 0.947 -3.254 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.027 -2.513 -3.996 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.910 1.152 -5.684 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.476 -2.308 -6.428 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.504 -1.165 -8.045 1.00 0.00 H new ATOM 108 N ALA A 8 -2.335 -3.180 0.024 1.00 0.00 N ATOM 109 CA ALA A 8 -1.943 -3.880 1.236 1.00 0.00 C ATOM 110 C ALA A 8 -0.700 -4.716 0.977 1.00 0.00 C ATOM 111 O ALA A 8 -0.576 -5.357 -0.065 1.00 0.00 O ATOM 112 CB ALA A 8 -3.080 -4.783 1.717 1.00 0.00 C ATOM 0 H ALA A 8 -2.154 -3.692 -0.839 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.724 -3.143 2.008 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.773 -5.302 2.625 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.962 -4.178 1.925 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.316 -5.514 0.944 1.00 0.00 H new ATOM 118 N TYR A 9 0.223 -4.705 1.928 1.00 0.00 N ATOM 119 CA TYR A 9 1.452 -5.460 1.774 1.00 0.00 C ATOM 120 C TYR A 9 1.151 -6.891 1.368 1.00 0.00 C ATOM 121 O TYR A 9 0.225 -7.514 1.890 1.00 0.00 O ATOM 122 CB TYR A 9 2.257 -5.452 3.074 1.00 0.00 C ATOM 123 CG TYR A 9 3.489 -6.330 2.933 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.315 -6.232 1.806 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.798 -7.240 3.950 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.448 -7.046 1.696 1.00 0.00 C ATOM 127 CE2 TYR A 9 4.932 -8.055 3.840 1.00 0.00 C ATOM 128 CZ TYR A 9 5.757 -7.958 2.713 1.00 0.00 C ATOM 129 OH TYR A 9 6.874 -8.760 2.604 1.00 0.00 O ATOM 0 H TYR A 9 0.144 -4.187 2.803 1.00 0.00 H new ATOM 0 HA TYR A 9 2.043 -4.985 0.990 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.554 -4.433 3.320 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.638 -5.811 3.896 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.077 -5.528 1.022 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.162 -7.314 4.820 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.084 -6.971 0.827 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.170 -8.758 4.624 1.00 0.00 H new ATOM 0 HH TYR A 9 6.943 -9.334 3.395 1.00 0.00 H new ATOM 139 N ASN A 10 1.932 -7.398 0.422 1.00 0.00 N ATOM 140 CA ASN A 10 1.743 -8.751 -0.071 1.00 0.00 C ATOM 141 C ASN A 10 2.999 -9.601 0.195 1.00 0.00 C ATOM 142 O ASN A 10 3.902 -9.667 -0.640 1.00 0.00 O ATOM 143 CB ASN A 10 1.453 -8.705 -1.569 1.00 0.00 C ATOM 144 CG ASN A 10 0.488 -9.829 -1.926 1.00 0.00 C ATOM 145 OD1 ASN A 10 0.957 -10.974 -2.344 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.726 -9.662 -1.819 1.00 0.00 N flip ATOM 0 H ASN A 10 2.701 -6.891 -0.017 1.00 0.00 H new ATOM 0 HA ASN A 10 0.902 -9.207 0.451 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.023 -7.741 -1.839 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.379 -8.811 -2.134 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.091 -8.767 -1.492 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.368 -10.418 -2.057 1.00 0.00 H new ATOM 153 N PRO A 11 3.080 -10.237 1.341 1.00 0.00 N ATOM 154 CA PRO A 11 4.253 -11.087 1.713 1.00 0.00 C ATOM 155 C PRO A 11 4.363 -12.331 0.834 1.00 0.00 C ATOM 156 O PRO A 11 5.270 -13.145 1.011 1.00 0.00 O ATOM 157 CB PRO A 11 3.995 -11.489 3.169 1.00 0.00 C ATOM 158 CG PRO A 11 2.807 -10.711 3.635 1.00 0.00 C ATOM 159 CD PRO A 11 2.070 -10.215 2.400 1.00 0.00 C ATOM 0 HA PRO A 11 5.190 -10.546 1.579 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.808 -12.560 3.246 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.865 -11.272 3.789 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.155 -11.336 4.245 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.118 -9.872 4.258 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.225 -10.858 2.156 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.673 -9.211 2.550 1.00 0.00 H new ATOM 167 N VAL A 12 3.433 -12.479 -0.104 1.00 0.00 N ATOM 168 CA VAL A 12 3.434 -13.640 -0.988 1.00 0.00 C ATOM 169 C VAL A 12 3.971 -13.264 -2.358 1.00 0.00 C ATOM 170 O VAL A 12 4.389 -14.126 -3.131 1.00 0.00 O ATOM 171 CB VAL A 12 2.016 -14.198 -1.122 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.062 -15.536 -1.862 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.415 -14.404 0.271 1.00 0.00 C ATOM 0 H VAL A 12 2.676 -11.817 -0.271 1.00 0.00 H new ATOM 0 HA VAL A 12 4.080 -14.404 -0.556 1.00 0.00 H new ATOM 0 HB VAL A 12 1.400 -13.495 -1.683 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.052 -15.934 -1.958 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.489 -15.389 -2.854 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.678 -16.240 -1.303 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.405 -14.802 0.176 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.030 -15.107 0.832 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.382 -13.450 0.798 1.00 0.00 H new ATOM 183 N LEU A 13 3.961 -11.969 -2.641 1.00 0.00 N ATOM 184 CA LEU A 13 4.457 -11.468 -3.910 1.00 0.00 C ATOM 185 C LEU A 13 5.762 -10.703 -3.693 1.00 0.00 C ATOM 186 O LEU A 13 6.711 -10.851 -4.465 1.00 0.00 O ATOM 187 CB LEU A 13 3.388 -10.586 -4.581 1.00 0.00 C ATOM 188 CG LEU A 13 4.020 -9.372 -5.265 1.00 0.00 C ATOM 189 CD1 LEU A 13 5.001 -9.825 -6.353 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.926 -8.527 -5.916 1.00 0.00 C ATOM 0 H LEU A 13 3.615 -11.248 -2.008 1.00 0.00 H new ATOM 0 HA LEU A 13 4.666 -12.305 -4.577 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.837 -11.174 -5.315 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.668 -10.252 -3.834 1.00 0.00 H new ATOM 0 HG LEU A 13 4.553 -8.788 -4.515 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.443 -8.951 -6.831 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.789 -10.430 -5.904 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.470 -10.417 -7.099 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.376 -7.662 -6.403 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.396 -9.126 -6.657 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.225 -8.189 -5.153 1.00 0.00 H new ATOM 202 N GLY A 14 5.805 -9.905 -2.621 1.00 0.00 N ATOM 203 CA GLY A 14 7.000 -9.128 -2.289 1.00 0.00 C ATOM 204 C GLY A 14 6.724 -7.619 -2.247 1.00 0.00 C ATOM 205 O GLY A 14 7.619 -6.839 -1.920 1.00 0.00 O ATOM 0 H GLY A 14 5.028 -9.782 -1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.383 -9.452 -1.321 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.778 -9.332 -3.024 1.00 0.00 H new ATOM 209 N ILE A 15 5.497 -7.209 -2.565 1.00 0.00 N ATOM 210 CA ILE A 15 5.144 -5.789 -2.543 1.00 0.00 C ATOM 211 C ILE A 15 3.685 -5.612 -2.140 1.00 0.00 C ATOM 212 O ILE A 15 3.039 -6.562 -1.707 1.00 0.00 O ATOM 213 CB ILE A 15 5.378 -5.140 -3.912 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.625 -5.921 -4.998 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.875 -5.156 -4.231 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.196 -4.971 -6.116 1.00 0.00 C ATOM 0 H ILE A 15 4.737 -7.832 -2.838 1.00 0.00 H new ATOM 0 HA ILE A 15 5.785 -5.299 -1.811 1.00 0.00 H new ATOM 0 HB ILE A 15 5.013 -4.113 -3.887 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.263 -6.707 -5.401 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.751 -6.409 -4.568 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.045 -4.695 -5.204 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.416 -4.599 -3.466 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.232 -6.186 -4.250 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.662 -5.531 -6.884 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.542 -4.200 -5.708 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.078 -4.504 -6.555 1.00 0.00 H new ATOM 228 N CYS A 16 3.169 -4.391 -2.286 1.00 0.00 N ATOM 229 CA CYS A 16 1.792 -4.116 -1.935 1.00 0.00 C ATOM 230 C CYS A 16 0.902 -4.306 -3.151 1.00 0.00 C ATOM 231 O CYS A 16 1.278 -3.971 -4.276 1.00 0.00 O ATOM 232 CB CYS A 16 1.668 -2.686 -1.414 1.00 0.00 C ATOM 233 SG CYS A 16 2.947 -2.391 -0.170 1.00 0.00 S ATOM 0 H CYS A 16 3.686 -3.588 -2.643 1.00 0.00 H new ATOM 0 HA CYS A 16 1.476 -4.807 -1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.773 -1.977 -2.235 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.680 -2.529 -0.981 1.00 0.00 H new ATOM 238 N THR A 17 -0.279 -4.850 -2.906 1.00 0.00 N ATOM 239 CA THR A 17 -1.245 -5.096 -3.974 1.00 0.00 C ATOM 240 C THR A 17 -2.603 -4.525 -3.607 1.00 0.00 C ATOM 241 O THR A 17 -2.924 -4.369 -2.429 1.00 0.00 O ATOM 242 CB THR A 17 -1.383 -6.597 -4.233 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.858 -7.245 -3.060 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.026 -7.168 -4.621 1.00 0.00 C ATOM 0 H THR A 17 -0.596 -5.131 -1.978 1.00 0.00 H new ATOM 0 HA THR A 17 -0.882 -4.605 -4.877 1.00 0.00 H new ATOM 0 HB THR A 17 -2.093 -6.762 -5.044 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.143 -8.156 -3.282 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.121 -8.238 -4.806 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.332 -6.674 -5.524 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.684 -7.002 -3.811 1.00 0.00 H new ATOM 252 N ILE A 18 -3.400 -4.208 -4.617 1.00 0.00 N ATOM 253 CA ILE A 18 -4.711 -3.651 -4.379 1.00 0.00 C ATOM 254 C ILE A 18 -5.544 -4.592 -3.522 1.00 0.00 C ATOM 255 O ILE A 18 -5.619 -5.793 -3.782 1.00 0.00 O ATOM 256 CB ILE A 18 -5.406 -3.395 -5.712 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.580 -2.440 -5.510 1.00 0.00 C ATOM 258 CG2 ILE A 18 -5.930 -4.718 -6.258 1.00 0.00 C ATOM 259 CD1 ILE A 18 -6.931 -1.789 -6.838 1.00 0.00 C ATOM 0 H ILE A 18 -3.158 -4.328 -5.601 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.603 -2.708 -3.843 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.697 -2.952 -6.412 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.441 -2.981 -5.118 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.322 -1.678 -4.775 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.429 -4.546 -7.212 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.098 -5.407 -6.403 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.638 -5.149 -5.550 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.769 -1.106 -6.698 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.070 -1.235 -7.210 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.207 -2.559 -7.559 1.00 0.00 H new ATOM 271 N THR A 19 -6.168 -4.031 -2.495 1.00 0.00 N ATOM 272 CA THR A 19 -6.995 -4.818 -1.592 1.00 0.00 C ATOM 273 C THR A 19 -8.407 -4.963 -2.148 1.00 0.00 C ATOM 274 O THR A 19 -8.880 -4.110 -2.899 1.00 0.00 O ATOM 275 CB THR A 19 -7.046 -4.161 -0.210 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.241 -4.548 0.454 1.00 0.00 O ATOM 277 CG2 THR A 19 -7.008 -2.638 -0.352 1.00 0.00 C ATOM 0 H THR A 19 -6.117 -3.038 -2.267 1.00 0.00 H new ATOM 0 HA THR A 19 -6.551 -5.809 -1.499 1.00 0.00 H new ATOM 0 HB THR A 19 -6.183 -4.485 0.372 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.793 -3.756 0.623 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.045 -2.179 0.636 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.087 -2.342 -0.855 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.865 -2.306 -0.938 1.00 0.00 H new ATOM 285 N LEU A 20 -9.074 -6.048 -1.771 1.00 0.00 N ATOM 286 CA LEU A 20 -10.428 -6.303 -2.230 1.00 0.00 C ATOM 287 C LEU A 20 -11.372 -5.199 -1.775 1.00 0.00 C ATOM 288 O LEU A 20 -12.404 -4.954 -2.398 1.00 0.00 O ATOM 289 CB LEU A 20 -10.908 -7.641 -1.693 1.00 0.00 C ATOM 290 CG LEU A 20 -10.409 -8.760 -2.605 1.00 0.00 C ATOM 291 CD1 LEU A 20 -8.881 -8.810 -2.576 1.00 0.00 C ATOM 292 CD2 LEU A 20 -10.970 -10.081 -2.109 1.00 0.00 C ATOM 0 H LEU A 20 -8.697 -6.763 -1.149 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.424 -6.326 -3.320 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.540 -7.792 -0.678 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -11.997 -7.656 -1.642 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.738 -8.576 -3.628 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.531 -9.610 -3.228 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.479 -7.858 -2.922 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.542 -8.998 -1.557 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -10.621 -10.889 -2.752 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -10.633 -10.259 -1.088 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.059 -10.045 -2.131 1.00 0.00 H new ATOM 304 N SER A 21 -11.019 -4.541 -0.682 1.00 0.00 N ATOM 305 CA SER A 21 -11.851 -3.472 -0.144 1.00 0.00 C ATOM 306 C SER A 21 -12.084 -2.393 -1.199 1.00 0.00 C ATOM 307 O SER A 21 -13.157 -1.791 -1.252 1.00 0.00 O ATOM 308 CB SER A 21 -11.168 -2.849 1.071 1.00 0.00 C ATOM 309 OG SER A 21 -9.928 -2.280 0.670 1.00 0.00 O ATOM 0 H SER A 21 -10.168 -4.725 -0.151 1.00 0.00 H new ATOM 0 HA SER A 21 -12.812 -3.895 0.149 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.808 -2.084 1.510 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.003 -3.606 1.838 1.00 0.00 H new ATOM 0 HG SER A 21 -9.486 -1.877 1.447 1.00 0.00 H new ATOM 315 N ARG A 22 -11.083 -2.160 -2.040 1.00 0.00 N ATOM 316 CA ARG A 22 -11.197 -1.160 -3.095 1.00 0.00 C ATOM 317 C ARG A 22 -12.307 -1.524 -4.078 1.00 0.00 C ATOM 318 O ARG A 22 -13.045 -0.654 -4.541 1.00 0.00 O ATOM 319 CB ARG A 22 -9.864 -1.015 -3.835 1.00 0.00 C ATOM 320 CG ARG A 22 -10.047 -0.071 -5.027 1.00 0.00 C ATOM 321 CD ARG A 22 -8.740 0.673 -5.301 1.00 0.00 C ATOM 322 NE ARG A 22 -8.560 1.744 -4.327 1.00 0.00 N ATOM 323 CZ ARG A 22 -7.556 2.608 -4.432 1.00 0.00 C ATOM 324 NH1 ARG A 22 -6.708 2.506 -5.419 1.00 0.00 N ATOM 325 NH2 ARG A 22 -7.418 3.558 -3.549 1.00 0.00 N ATOM 0 H ARG A 22 -10.187 -2.647 -2.012 1.00 0.00 H new ATOM 0 HA ARG A 22 -11.452 -0.207 -2.631 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -9.101 -0.625 -3.161 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.517 -1.990 -4.178 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.346 -0.637 -5.909 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.846 0.641 -4.820 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.900 -0.020 -5.250 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.752 1.086 -6.310 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.217 1.831 -3.551 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.816 1.763 -6.110 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.937 3.169 -5.500 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.081 3.638 -2.778 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.647 4.221 -3.630 1.00 0.00 H new ATOM 339 N ILE A 23 -12.408 -2.808 -4.405 1.00 0.00 N ATOM 340 CA ILE A 23 -13.422 -3.273 -5.349 1.00 0.00 C ATOM 341 C ILE A 23 -14.786 -2.670 -5.026 1.00 0.00 C ATOM 342 O ILE A 23 -15.069 -1.528 -5.389 1.00 0.00 O ATOM 343 CB ILE A 23 -13.513 -4.800 -5.302 1.00 0.00 C ATOM 344 CG1 ILE A 23 -12.167 -5.402 -5.719 1.00 0.00 C ATOM 345 CG2 ILE A 23 -14.604 -5.278 -6.261 1.00 0.00 C ATOM 346 CD1 ILE A 23 -12.166 -6.904 -5.425 1.00 0.00 C ATOM 0 H ILE A 23 -11.805 -3.542 -4.034 1.00 0.00 H new ATOM 0 HA ILE A 23 -13.130 -2.953 -6.349 1.00 0.00 H new ATOM 0 HB ILE A 23 -13.758 -5.119 -4.289 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -11.992 -5.228 -6.781 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -11.356 -4.914 -5.179 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -14.668 -6.366 -6.227 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -15.561 -4.849 -5.966 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -14.361 -4.961 -7.275 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.209 -7.332 -5.722 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -12.321 -7.066 -4.358 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -12.968 -7.385 -5.985 1.00 0.00 H new ATOM 358 N GLU A 24 -15.625 -3.443 -4.345 1.00 0.00 N ATOM 359 CA GLU A 24 -16.960 -2.975 -3.977 1.00 0.00 C ATOM 360 C GLU A 24 -17.198 -3.142 -2.480 1.00 0.00 C ATOM 361 O GLU A 24 -17.685 -4.180 -2.033 1.00 0.00 O ATOM 362 CB GLU A 24 -18.017 -3.763 -4.750 1.00 0.00 C ATOM 363 CG GLU A 24 -17.949 -3.387 -6.231 1.00 0.00 C ATOM 364 CD GLU A 24 -18.912 -4.255 -7.035 1.00 0.00 C ATOM 365 OE1 GLU A 24 -19.413 -5.220 -6.481 1.00 0.00 O ATOM 366 OE2 GLU A 24 -19.135 -3.942 -8.193 1.00 0.00 O ATOM 0 H GLU A 24 -15.408 -4.391 -4.037 1.00 0.00 H new ATOM 0 HA GLU A 24 -17.033 -1.917 -4.228 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -17.851 -4.833 -4.627 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -19.009 -3.547 -4.354 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -18.202 -2.334 -6.359 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -16.932 -3.518 -6.602 1.00 0.00 H new ATOM 373 N HIS A 25 -16.849 -2.117 -1.713 1.00 0.00 N ATOM 374 CA HIS A 25 -17.034 -2.166 -0.269 1.00 0.00 C ATOM 375 C HIS A 25 -17.296 -0.767 0.283 1.00 0.00 C ATOM 376 O HIS A 25 -16.450 -0.192 0.975 1.00 0.00 O ATOM 377 CB HIS A 25 -15.794 -2.766 0.388 1.00 0.00 C ATOM 378 CG HIS A 25 -15.477 -4.084 -0.264 1.00 0.00 C ATOM 379 ND1 HIS A 25 -14.801 -4.392 -1.420 1.00 0.00 N flip ATOM 380 CD2 HIS A 25 -15.867 -5.298 0.280 1.00 0.00 C flip ATOM 381 CE1 HIS A 25 -14.771 -5.773 -1.591 1.00 0.00 C flip ATOM 382 NE2 HIS A 25 -15.427 -6.270 -0.539 1.00 0.00 N flip ATOM 0 H HIS A 25 -16.440 -1.250 -2.062 1.00 0.00 H new ATOM 0 HA HIS A 25 -17.898 -2.792 -0.045 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -14.949 -2.085 0.288 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -15.965 -2.907 1.455 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -14.385 -3.712 -2.056 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -16.423 -5.438 1.195 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -14.315 -6.324 -2.400 1.00 0.00 H new ATOM 390 N PRO A 26 -18.437 -0.208 -0.018 1.00 0.00 N ATOM 391 CA PRO A 26 -18.805 1.157 0.449 1.00 0.00 C ATOM 392 C PRO A 26 -18.683 1.290 1.962 1.00 0.00 C ATOM 393 O PRO A 26 -18.276 2.330 2.468 1.00 0.00 O ATOM 394 CB PRO A 26 -20.262 1.311 0.012 1.00 0.00 C ATOM 395 CG PRO A 26 -20.438 0.353 -1.120 1.00 0.00 C ATOM 396 CD PRO A 26 -19.500 -0.820 -0.837 1.00 0.00 C ATOM 0 HA PRO A 26 -18.148 1.922 0.036 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -20.944 1.082 0.831 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -20.472 2.333 -0.302 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -21.473 0.016 -1.188 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -20.194 0.826 -2.071 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -20.008 -1.623 -0.303 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -19.103 -1.250 -1.757 1.00 0.00 H new ATOM 404 N GLY A 27 -19.041 0.230 2.676 1.00 0.00 N ATOM 405 CA GLY A 27 -18.966 0.246 4.132 1.00 0.00 C ATOM 406 C GLY A 27 -17.530 0.452 4.602 1.00 0.00 C ATOM 407 O GLY A 27 -17.280 1.180 5.562 1.00 0.00 O ATOM 0 H GLY A 27 -19.383 -0.644 2.276 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -19.599 1.043 4.524 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -19.352 -0.692 4.530 1.00 0.00 H new ATOM 411 N ASN A 28 -16.589 -0.197 3.922 1.00 0.00 N ATOM 412 CA ASN A 28 -15.181 -0.077 4.282 1.00 0.00 C ATOM 413 C ASN A 28 -14.701 1.362 4.136 1.00 0.00 C ATOM 414 O ASN A 28 -14.004 1.883 5.005 1.00 0.00 O ATOM 415 CB ASN A 28 -14.335 -0.995 3.399 1.00 0.00 C ATOM 416 CG ASN A 28 -12.873 -0.931 3.830 1.00 0.00 C ATOM 417 OD1 ASN A 28 -12.366 0.144 4.149 1.00 0.00 O ATOM 418 ND2 ASN A 28 -12.162 -2.025 3.855 1.00 0.00 N ATOM 0 H ASN A 28 -16.774 -0.806 3.125 1.00 0.00 H new ATOM 0 HA ASN A 28 -15.071 -0.374 5.325 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -14.699 -2.020 3.471 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -14.428 -0.696 2.355 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.183 -1.991 4.140 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.585 -2.914 3.590 1.00 0.00 H new ATOM 425 N TYR A 29 -15.084 1.992 3.029 1.00 0.00 N ATOM 426 CA TYR A 29 -14.692 3.379 2.766 1.00 0.00 C ATOM 427 C TYR A 29 -15.916 4.247 2.478 1.00 0.00 C ATOM 428 O TYR A 29 -15.940 5.017 1.523 1.00 0.00 O ATOM 429 CB TYR A 29 -13.703 3.435 1.595 1.00 0.00 C ATOM 430 CG TYR A 29 -14.419 3.097 0.320 1.00 0.00 C ATOM 431 CD1 TYR A 29 -14.736 1.762 0.037 1.00 0.00 C ATOM 432 CD2 TYR A 29 -14.779 4.108 -0.580 1.00 0.00 C ATOM 433 CE1 TYR A 29 -15.411 1.438 -1.145 1.00 0.00 C ATOM 434 CE2 TYR A 29 -15.454 3.783 -1.764 1.00 0.00 C ATOM 435 CZ TYR A 29 -15.770 2.448 -2.046 1.00 0.00 C ATOM 436 OH TYR A 29 -16.436 2.128 -3.212 1.00 0.00 O ATOM 0 H TYR A 29 -15.662 1.570 2.302 1.00 0.00 H new ATOM 0 HA TYR A 29 -14.203 3.773 3.657 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -13.262 4.429 1.525 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -12.885 2.734 1.762 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -14.459 0.983 0.732 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -14.536 5.137 -0.361 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -15.655 0.409 -1.362 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -15.731 4.562 -2.459 1.00 0.00 H new ATOM 0 HH TYR A 29 -16.611 2.945 -3.724 1.00 0.00 H new ATOM 446 N ASP A 30 -16.937 4.117 3.316 1.00 0.00 N ATOM 447 CA ASP A 30 -18.159 4.891 3.129 1.00 0.00 C ATOM 448 C ASP A 30 -17.862 6.386 3.169 1.00 0.00 C ATOM 449 O ASP A 30 -18.380 7.151 2.356 1.00 0.00 O ATOM 450 CB ASP A 30 -19.172 4.542 4.223 1.00 0.00 C ATOM 451 CG ASP A 30 -20.483 5.280 3.976 1.00 0.00 C ATOM 452 OD1 ASP A 30 -20.514 6.110 3.082 1.00 0.00 O ATOM 453 OD2 ASP A 30 -21.436 5.005 4.686 1.00 0.00 O ATOM 0 H ASP A 30 -16.945 3.492 4.122 1.00 0.00 H new ATOM 0 HA ASP A 30 -18.576 4.642 2.153 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -19.348 3.466 4.237 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -18.772 4.812 5.200 1.00 0.00 H new ATOM 458 N TYR A 31 -17.024 6.794 4.116 1.00 0.00 N ATOM 459 CA TYR A 31 -16.665 8.201 4.249 1.00 0.00 C ATOM 460 C TYR A 31 -16.442 8.832 2.877 1.00 0.00 C ATOM 461 O TYR A 31 -16.894 9.947 2.680 1.00 0.00 O ATOM 462 CB TYR A 31 -15.391 8.335 5.084 1.00 0.00 C ATOM 463 CG TYR A 31 -14.891 9.758 5.012 1.00 0.00 C ATOM 464 CD1 TYR A 31 -15.541 10.765 5.736 1.00 0.00 C ATOM 465 CD2 TYR A 31 -13.778 10.071 4.221 1.00 0.00 C ATOM 466 CE1 TYR A 31 -15.078 12.085 5.669 1.00 0.00 C ATOM 467 CE2 TYR A 31 -13.316 11.390 4.155 1.00 0.00 C ATOM 468 CZ TYR A 31 -13.965 12.397 4.879 1.00 0.00 C ATOM 469 OH TYR A 31 -13.510 13.698 4.813 1.00 0.00 O ATOM 470 OXT TYR A 31 -15.824 8.189 2.044 1.00 0.00 O ATOM 0 H TYR A 31 -16.584 6.176 4.798 1.00 0.00 H new ATOM 0 HA TYR A 31 -17.485 8.720 4.746 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -15.591 8.060 6.120 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -14.627 7.651 4.715 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -16.399 10.524 6.346 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -13.277 9.294 3.662 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -15.579 12.862 6.227 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -12.458 11.631 3.545 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.729 13.742 4.222 1.00 0.00 H new TER 480 TYR A 31