USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 233 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 ASN :FLIP amide:sc= -0.886! C(o=-7.2!,f=-5.9!) USER MOD Set 1.2: A 31 THR OG1 : rot 72:sc= -4.99! USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0831 K(o=-0.083,f=-0.59) USER MOD Single : A 8 SER OG : rot -103:sc= 1.14 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 173:sc=-0.00678 (180deg=-0.104) USER MOD Single : A 25 SER OG : rot 86:sc= 0.614 USER MOD Single : A 27 GLN : amide:sc= -1.34 X(o=-1.3,f=-1.4!) USER MOD Single : A 32 SER OG : rot 41:sc= 0.00523 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.938 -3.947 -0.380 1.00 0.00 N ATOM 2 CA ALA A 1 15.459 -3.451 0.943 1.00 0.00 C ATOM 3 C ALA A 1 14.128 -2.710 0.781 1.00 0.00 C ATOM 4 O ALA A 1 14.087 -1.497 0.720 1.00 0.00 O ATOM 5 CB ALA A 1 16.549 -2.495 1.425 1.00 0.00 C ATOM 0 H1 ALA A 1 16.841 -4.448 -0.257 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.234 -4.598 -0.783 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.074 -3.142 -1.024 1.00 0.00 H new ATOM 0 HA ALA A 1 15.286 -4.262 1.650 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.271 -2.086 2.396 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.492 -3.034 1.515 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.663 -1.682 0.708 1.00 0.00 H new ATOM 13 N CYS A 2 13.041 -3.429 0.710 1.00 0.00 N ATOM 14 CA CYS A 2 11.717 -2.764 0.553 1.00 0.00 C ATOM 15 C CYS A 2 11.229 -2.231 1.904 1.00 0.00 C ATOM 16 O CYS A 2 10.392 -1.353 1.970 1.00 0.00 O ATOM 17 CB CYS A 2 10.781 -3.856 0.032 1.00 0.00 C ATOM 18 SG CYS A 2 9.069 -3.275 0.119 1.00 0.00 S ATOM 0 H CYS A 2 13.013 -4.448 0.754 1.00 0.00 H new ATOM 0 HA CYS A 2 11.761 -1.912 -0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.038 -4.110 -0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.899 -4.764 0.624 1.00 0.00 H new ATOM 23 N ASN A 3 11.744 -2.757 2.982 1.00 0.00 N ATOM 24 CA ASN A 3 11.306 -2.278 4.326 1.00 0.00 C ATOM 25 C ASN A 3 9.778 -2.221 4.392 1.00 0.00 C ATOM 26 O ASN A 3 9.174 -1.189 4.178 1.00 0.00 O ATOM 27 CB ASN A 3 11.905 -0.878 4.459 1.00 0.00 C ATOM 28 CG ASN A 3 13.380 -0.914 4.056 1.00 0.00 C ATOM 29 OD1 ASN A 3 13.780 -0.260 3.113 1.00 0.00 O ATOM 30 ND2 ASN A 3 14.210 -1.657 4.734 1.00 0.00 N ATOM 0 H ASN A 3 12.447 -3.496 2.991 1.00 0.00 H new ATOM 0 HA ASN A 3 11.633 -2.938 5.130 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.361 -0.177 3.826 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.806 -0.524 5.485 1.00 0.00 H new ATOM 0 HD21 ASN A 3 15.195 -1.689 4.473 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.874 -2.206 5.525 1.00 0.00 H new ATOM 37 N ASP A 4 9.149 -3.326 4.688 1.00 0.00 N ATOM 38 CA ASP A 4 7.660 -3.345 4.766 1.00 0.00 C ATOM 39 C ASP A 4 7.152 -2.231 5.687 1.00 0.00 C ATOM 40 O ASP A 4 6.036 -1.767 5.556 1.00 0.00 O ATOM 41 CB ASP A 4 7.316 -4.716 5.347 1.00 0.00 C ATOM 42 CG ASP A 4 6.742 -5.611 4.246 1.00 0.00 C ATOM 43 OD1 ASP A 4 5.783 -5.197 3.615 1.00 0.00 O ATOM 44 OD2 ASP A 4 7.270 -6.692 4.056 1.00 0.00 O ATOM 0 H ASP A 4 9.603 -4.219 4.880 1.00 0.00 H new ATOM 0 HA ASP A 4 7.197 -3.180 3.793 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.207 -5.175 5.775 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.593 -4.608 6.156 1.00 0.00 H new ATOM 49 N ARG A 5 7.954 -1.802 6.622 1.00 0.00 N ATOM 50 CA ARG A 5 7.505 -0.724 7.549 1.00 0.00 C ATOM 51 C ARG A 5 7.621 0.646 6.874 1.00 0.00 C ATOM 52 O ARG A 5 6.722 1.462 6.947 1.00 0.00 O ATOM 53 CB ARG A 5 8.450 -0.813 8.747 1.00 0.00 C ATOM 54 CG ARG A 5 7.640 -0.725 10.043 1.00 0.00 C ATOM 55 CD ARG A 5 7.503 -2.120 10.656 1.00 0.00 C ATOM 56 NE ARG A 5 8.163 -2.019 11.988 1.00 0.00 N ATOM 57 CZ ARG A 5 8.494 -3.102 12.640 1.00 0.00 C ATOM 58 NH1 ARG A 5 8.246 -4.279 12.130 1.00 0.00 N ATOM 59 NH2 ARG A 5 9.071 -3.007 13.806 1.00 0.00 N ATOM 0 H ARG A 5 8.899 -2.150 6.785 1.00 0.00 H new ATOM 0 HA ARG A 5 6.462 -0.843 7.841 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.006 -1.750 8.716 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.182 -0.006 8.707 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.132 -0.054 10.747 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.654 -0.307 9.840 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.456 -2.407 10.754 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.983 -2.874 10.033 1.00 0.00 H new ATOM 0 HE ARG A 5 8.357 -1.103 12.392 1.00 0.00 H new ATOM 0 HH11 ARG A 5 7.792 -4.355 11.220 1.00 0.00 H new ATOM 0 HH12 ARG A 5 8.506 -5.122 12.642 1.00 0.00 H new ATOM 0 HH21 ARG A 5 9.263 -2.089 14.207 1.00 0.00 H new ATOM 0 HH22 ARG A 5 9.330 -3.851 14.317 1.00 0.00 H new ATOM 73 N ASP A 6 8.718 0.906 6.217 1.00 0.00 N ATOM 74 CA ASP A 6 8.887 2.225 5.542 1.00 0.00 C ATOM 75 C ASP A 6 8.132 2.238 4.208 1.00 0.00 C ATOM 76 O ASP A 6 7.849 3.282 3.655 1.00 0.00 O ATOM 77 CB ASP A 6 10.392 2.361 5.310 1.00 0.00 C ATOM 78 CG ASP A 6 10.811 3.819 5.508 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.522 4.621 4.635 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.412 4.110 6.528 1.00 0.00 O ATOM 0 H ASP A 6 9.504 0.263 6.118 1.00 0.00 H new ATOM 0 HA ASP A 6 8.491 3.048 6.137 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.937 1.718 6.002 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.646 2.032 4.302 1.00 0.00 H new ATOM 85 N CYS A 7 7.802 1.087 3.692 1.00 0.00 N ATOM 86 CA CYS A 7 7.063 1.034 2.397 1.00 0.00 C ATOM 87 C CYS A 7 5.564 1.216 2.640 1.00 0.00 C ATOM 88 O CYS A 7 4.891 1.934 1.927 1.00 0.00 O ATOM 89 CB CYS A 7 7.347 -0.355 1.834 1.00 0.00 C ATOM 90 SG CYS A 7 8.455 -0.203 0.415 1.00 0.00 S ATOM 0 H CYS A 7 8.011 0.180 4.110 1.00 0.00 H new ATOM 0 HA CYS A 7 7.374 1.822 1.711 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.800 -0.985 2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.416 -0.837 1.534 1.00 0.00 H new ATOM 95 N SER A 8 5.035 0.569 3.642 1.00 0.00 N ATOM 96 CA SER A 8 3.579 0.700 3.934 1.00 0.00 C ATOM 97 C SER A 8 3.276 2.082 4.520 1.00 0.00 C ATOM 98 O SER A 8 2.273 2.692 4.206 1.00 0.00 O ATOM 99 CB SER A 8 3.288 -0.392 4.962 1.00 0.00 C ATOM 100 OG SER A 8 4.060 -0.153 6.130 1.00 0.00 O ATOM 0 H SER A 8 5.549 -0.046 4.273 1.00 0.00 H new ATOM 0 HA SER A 8 2.966 0.596 3.039 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.226 -0.402 5.209 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.528 -1.371 4.548 1.00 0.00 H new ATOM 0 HG SER A 8 4.828 -0.762 6.145 1.00 0.00 H new ATOM 106 N LEU A 9 4.131 2.578 5.371 1.00 0.00 N ATOM 107 CA LEU A 9 3.886 3.919 5.977 1.00 0.00 C ATOM 108 C LEU A 9 3.885 5.000 4.894 1.00 0.00 C ATOM 109 O LEU A 9 2.974 5.797 4.801 1.00 0.00 O ATOM 110 CB LEU A 9 5.050 4.132 6.946 1.00 0.00 C ATOM 111 CG LEU A 9 4.527 4.128 8.383 1.00 0.00 C ATOM 112 CD1 LEU A 9 5.546 3.447 9.297 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.311 5.570 8.848 1.00 0.00 C ATOM 0 H LEU A 9 4.988 2.114 5.673 1.00 0.00 H new ATOM 0 HA LEU A 9 2.920 3.975 6.479 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.793 3.345 6.816 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.547 5.078 6.731 1.00 0.00 H new ATOM 0 HG LEU A 9 3.583 3.585 8.424 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.172 3.445 10.321 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.703 2.420 8.966 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.491 3.990 9.257 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.938 5.570 9.872 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.256 6.111 8.806 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.585 6.057 8.197 1.00 0.00 H new ATOM 125 N ASP A 10 4.902 5.035 4.076 1.00 0.00 N ATOM 126 CA ASP A 10 4.959 6.069 3.003 1.00 0.00 C ATOM 127 C ASP A 10 3.794 5.891 2.026 1.00 0.00 C ATOM 128 O ASP A 10 3.247 6.849 1.517 1.00 0.00 O ATOM 129 CB ASP A 10 6.294 5.829 2.296 1.00 0.00 C ATOM 130 CG ASP A 10 7.403 6.587 3.027 1.00 0.00 C ATOM 131 OD1 ASP A 10 7.534 7.777 2.793 1.00 0.00 O ATOM 132 OD2 ASP A 10 8.105 5.964 3.807 1.00 0.00 O ATOM 0 H ASP A 10 5.695 4.394 4.104 1.00 0.00 H new ATOM 0 HA ASP A 10 4.882 7.081 3.402 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.520 4.763 2.276 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.234 6.162 1.260 1.00 0.00 H new ATOM 137 N CYS A 11 3.410 4.673 1.756 1.00 0.00 N ATOM 138 CA CYS A 11 2.281 4.444 0.810 1.00 0.00 C ATOM 139 C CYS A 11 0.951 4.814 1.467 1.00 0.00 C ATOM 140 O CYS A 11 0.108 5.451 0.867 1.00 0.00 O ATOM 141 CB CYS A 11 2.324 2.950 0.492 1.00 0.00 C ATOM 142 SG CYS A 11 2.874 2.715 -1.214 1.00 0.00 S ATOM 0 H CYS A 11 3.828 3.829 2.148 1.00 0.00 H new ATOM 0 HA CYS A 11 2.370 5.055 -0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.001 2.440 1.178 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.337 2.509 0.632 1.00 0.00 H new ATOM 147 N ILE A 12 0.754 4.422 2.697 1.00 0.00 N ATOM 148 CA ILE A 12 -0.526 4.759 3.384 1.00 0.00 C ATOM 149 C ILE A 12 -0.656 6.277 3.527 1.00 0.00 C ATOM 150 O ILE A 12 -1.742 6.808 3.653 1.00 0.00 O ATOM 151 CB ILE A 12 -0.429 4.094 4.757 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.559 2.578 4.596 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.558 4.609 5.652 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.447 1.909 5.968 1.00 0.00 C ATOM 0 H ILE A 12 1.420 3.886 3.253 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.399 4.414 2.830 1.00 0.00 H new ATOM 0 HB ILE A 12 0.533 4.332 5.211 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.516 2.331 4.136 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.220 2.204 3.932 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.490 4.136 6.632 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.469 5.690 5.764 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.520 4.369 5.199 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.539 0.829 5.855 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.521 2.146 6.410 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.242 2.275 6.617 1.00 0.00 H new ATOM 166 N MET A 13 0.443 6.979 3.501 1.00 0.00 N ATOM 167 CA MET A 13 0.381 8.463 3.627 1.00 0.00 C ATOM 168 C MET A 13 0.009 9.084 2.279 1.00 0.00 C ATOM 169 O MET A 13 -0.756 10.025 2.206 1.00 0.00 O ATOM 170 CB MET A 13 1.789 8.889 4.044 1.00 0.00 C ATOM 171 CG MET A 13 1.734 10.281 4.678 1.00 0.00 C ATOM 172 SD MET A 13 3.249 11.188 4.280 1.00 0.00 S ATOM 173 CE MET A 13 2.643 12.838 4.708 1.00 0.00 C ATOM 0 H MET A 13 1.380 6.590 3.398 1.00 0.00 H new ATOM 0 HA MET A 13 -0.369 8.787 4.349 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.203 8.171 4.752 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.449 8.898 3.177 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.865 10.826 4.310 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.622 10.195 5.759 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.431 13.571 4.536 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.780 13.081 4.088 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.352 12.858 5.758 1.00 0.00 H new ATOM 183 N LYS A 14 0.539 8.557 1.208 1.00 0.00 N ATOM 184 CA LYS A 14 0.212 9.113 -0.136 1.00 0.00 C ATOM 185 C LYS A 14 -1.306 9.151 -0.334 1.00 0.00 C ATOM 186 O LYS A 14 -1.829 9.993 -1.038 1.00 0.00 O ATOM 187 CB LYS A 14 0.857 8.146 -1.130 1.00 0.00 C ATOM 188 CG LYS A 14 2.330 8.517 -1.319 1.00 0.00 C ATOM 189 CD LYS A 14 2.880 7.804 -2.556 1.00 0.00 C ATOM 190 CE LYS A 14 3.215 6.353 -2.203 1.00 0.00 C ATOM 191 NZ LYS A 14 4.035 5.858 -3.346 1.00 0.00 N ATOM 0 H LYS A 14 1.183 7.766 1.206 1.00 0.00 H new ATOM 0 HA LYS A 14 0.576 10.132 -0.263 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.773 7.122 -0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.335 8.188 -2.086 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.433 9.596 -1.432 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.904 8.233 -0.437 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.146 7.833 -3.362 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.771 8.316 -2.918 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.767 6.292 -1.265 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.310 5.758 -2.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.304 4.868 -3.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.481 5.921 -4.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.893 6.439 -3.435 1.00 0.00 H new ATOM 205 N GLY A 15 -2.018 8.248 0.285 1.00 0.00 N ATOM 206 CA GLY A 15 -3.501 8.237 0.133 1.00 0.00 C ATOM 207 C GLY A 15 -3.972 6.836 -0.268 1.00 0.00 C ATOM 208 O GLY A 15 -5.134 6.621 -0.549 1.00 0.00 O ATOM 0 H GLY A 15 -1.637 7.519 0.888 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.974 8.535 1.069 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.804 8.962 -0.622 1.00 0.00 H new ATOM 212 N TYR A 16 -3.082 5.881 -0.298 1.00 0.00 N ATOM 213 CA TYR A 16 -3.490 4.498 -0.683 1.00 0.00 C ATOM 214 C TYR A 16 -4.134 3.787 0.510 1.00 0.00 C ATOM 215 O TYR A 16 -4.291 4.353 1.573 1.00 0.00 O ATOM 216 CB TYR A 16 -2.191 3.797 -1.087 1.00 0.00 C ATOM 217 CG TYR A 16 -1.733 4.317 -2.428 1.00 0.00 C ATOM 218 CD1 TYR A 16 -1.264 5.630 -2.548 1.00 0.00 C ATOM 219 CD2 TYR A 16 -1.779 3.485 -3.555 1.00 0.00 C ATOM 220 CE1 TYR A 16 -0.838 6.111 -3.790 1.00 0.00 C ATOM 221 CE2 TYR A 16 -1.354 3.968 -4.798 1.00 0.00 C ATOM 222 CZ TYR A 16 -0.883 5.281 -4.916 1.00 0.00 C ATOM 223 OH TYR A 16 -0.465 5.756 -6.142 1.00 0.00 O ATOM 0 H TYR A 16 -2.094 5.997 -0.074 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.222 4.494 -1.490 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.422 3.973 -0.335 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.347 2.719 -1.137 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.231 6.272 -1.681 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.142 2.472 -3.464 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.474 7.124 -3.880 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.389 3.327 -5.667 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.561 5.051 -6.816 1.00 0.00 H new ATOM 233 N ASN A 17 -4.509 2.548 0.342 1.00 0.00 N ATOM 234 CA ASN A 17 -5.144 1.803 1.466 1.00 0.00 C ATOM 235 C ASN A 17 -4.178 0.746 2.012 1.00 0.00 C ATOM 236 O ASN A 17 -3.933 0.670 3.199 1.00 0.00 O ATOM 237 CB ASN A 17 -6.377 1.138 0.856 1.00 0.00 C ATOM 238 CG ASN A 17 -7.420 0.892 1.949 1.00 0.00 C ATOM 239 OD1 ASN A 17 -7.702 1.850 2.789 1.00 0.00 O flip ATOM 240 ND2 ASN A 17 -7.980 -0.182 2.039 1.00 0.00 N flip ATOM 0 H ASN A 17 -4.403 2.020 -0.524 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.405 2.456 2.299 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.796 1.772 0.075 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.099 0.195 0.385 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.758 -0.930 1.381 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.672 -0.336 2.772 1.00 0.00 H new ATOM 247 N PHE A 18 -3.633 -0.072 1.154 1.00 0.00 N ATOM 248 CA PHE A 18 -2.686 -1.123 1.627 1.00 0.00 C ATOM 249 C PHE A 18 -1.676 -1.464 0.528 1.00 0.00 C ATOM 250 O PHE A 18 -1.906 -1.219 -0.640 1.00 0.00 O ATOM 251 CB PHE A 18 -3.562 -2.337 1.944 1.00 0.00 C ATOM 252 CG PHE A 18 -4.578 -2.533 0.844 1.00 0.00 C ATOM 253 CD1 PHE A 18 -4.190 -3.106 -0.374 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.907 -2.143 1.042 1.00 0.00 C ATOM 255 CE1 PHE A 18 -5.131 -3.286 -1.394 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.849 -2.324 0.023 1.00 0.00 C ATOM 257 CZ PHE A 18 -6.462 -2.896 -1.195 1.00 0.00 C ATOM 0 H PHE A 18 -3.801 -0.059 0.148 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.112 -0.797 2.494 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.943 -3.228 2.043 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.068 -2.193 2.898 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.165 -3.409 -0.526 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.206 -1.702 1.981 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.831 -3.725 -2.334 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.875 -2.022 0.176 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.189 -3.037 -1.981 1.00 0.00 H new ATOM 267 N GLY A 19 -0.558 -2.028 0.896 1.00 0.00 N ATOM 268 CA GLY A 19 0.469 -2.388 -0.122 1.00 0.00 C ATOM 269 C GLY A 19 1.309 -3.556 0.396 1.00 0.00 C ATOM 270 O GLY A 19 0.919 -4.254 1.309 1.00 0.00 O ATOM 0 H GLY A 19 -0.311 -2.255 1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.013 -2.661 -1.061 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.108 -1.530 -0.329 1.00 0.00 H new ATOM 274 N LYS A 20 2.460 -3.773 -0.179 1.00 0.00 N ATOM 275 CA LYS A 20 3.325 -4.897 0.285 1.00 0.00 C ATOM 276 C LYS A 20 4.576 -4.998 -0.588 1.00 0.00 C ATOM 277 O LYS A 20 4.620 -4.491 -1.692 1.00 0.00 O ATOM 278 CB LYS A 20 2.461 -6.150 0.133 1.00 0.00 C ATOM 279 CG LYS A 20 1.791 -6.145 -1.242 1.00 0.00 C ATOM 280 CD LYS A 20 1.079 -7.480 -1.468 1.00 0.00 C ATOM 281 CE LYS A 20 -0.291 -7.230 -2.101 1.00 0.00 C ATOM 282 NZ LYS A 20 -1.092 -8.442 -1.775 1.00 0.00 N ATOM 0 H LYS A 20 2.839 -3.222 -0.949 1.00 0.00 H new ATOM 0 HA LYS A 20 3.666 -4.759 1.311 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.075 -7.044 0.247 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.705 -6.180 0.917 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.077 -5.324 -1.307 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.536 -5.982 -2.021 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.679 -8.119 -2.116 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.963 -8.007 -0.521 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.754 -6.330 -1.697 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.208 -7.089 -3.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.078 -8.297 -2.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.697 -9.264 -2.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.061 -8.613 -0.750 1.00 0.00 H new ATOM 296 N CYS A 21 5.596 -5.654 -0.105 1.00 0.00 N ATOM 297 CA CYS A 21 6.845 -5.790 -0.909 1.00 0.00 C ATOM 298 C CYS A 21 6.709 -6.950 -1.900 1.00 0.00 C ATOM 299 O CYS A 21 6.201 -8.003 -1.571 1.00 0.00 O ATOM 300 CB CYS A 21 7.945 -6.083 0.109 1.00 0.00 C ATOM 301 SG CYS A 21 8.125 -4.674 1.230 1.00 0.00 S ATOM 0 H CYS A 21 5.619 -6.102 0.811 1.00 0.00 H new ATOM 0 HA CYS A 21 7.060 -4.894 -1.492 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.701 -6.982 0.675 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.887 -6.275 -0.404 1.00 0.00 H new ATOM 306 N VAL A 22 7.159 -6.764 -3.111 1.00 0.00 N ATOM 307 CA VAL A 22 7.056 -7.856 -4.120 1.00 0.00 C ATOM 308 C VAL A 22 8.398 -8.048 -4.830 1.00 0.00 C ATOM 309 O VAL A 22 9.008 -7.102 -5.288 1.00 0.00 O ATOM 310 CB VAL A 22 5.989 -7.385 -5.107 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.026 -8.268 -6.357 1.00 0.00 C ATOM 312 CG2 VAL A 22 4.607 -7.488 -4.453 1.00 0.00 C ATOM 0 H VAL A 22 7.593 -5.904 -3.445 1.00 0.00 H new ATOM 0 HA VAL A 22 6.797 -8.813 -3.667 1.00 0.00 H new ATOM 0 HB VAL A 22 6.184 -6.349 -5.386 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.265 -7.933 -7.062 1.00 0.00 H new ATOM 0 HG12 VAL A 22 7.009 -8.198 -6.823 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.831 -9.303 -6.077 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.845 -7.152 -5.157 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.412 -8.524 -4.175 1.00 0.00 H new ATOM 0 HG23 VAL A 22 4.579 -6.861 -3.561 1.00 0.00 H new ATOM 322 N ARG A 23 8.862 -9.262 -4.924 1.00 0.00 N ATOM 323 CA ARG A 23 10.165 -9.513 -5.606 1.00 0.00 C ATOM 324 C ARG A 23 11.195 -8.459 -5.188 1.00 0.00 C ATOM 325 O ARG A 23 11.958 -7.968 -5.996 1.00 0.00 O ATOM 326 CB ARG A 23 9.859 -9.404 -7.099 1.00 0.00 C ATOM 327 CG ARG A 23 9.686 -10.806 -7.688 1.00 0.00 C ATOM 328 CD ARG A 23 9.225 -10.696 -9.142 1.00 0.00 C ATOM 329 NE ARG A 23 8.272 -11.827 -9.327 1.00 0.00 N ATOM 330 CZ ARG A 23 7.060 -11.749 -8.846 1.00 0.00 C ATOM 331 NH1 ARG A 23 6.676 -10.682 -8.199 1.00 0.00 N ATOM 332 NH2 ARG A 23 6.229 -12.743 -9.012 1.00 0.00 N ATOM 0 H ARG A 23 8.396 -10.093 -4.559 1.00 0.00 H new ATOM 0 HA ARG A 23 10.585 -10.485 -5.347 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.953 -8.819 -7.254 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.667 -8.881 -7.610 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.627 -11.353 -7.634 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.956 -11.369 -7.106 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.743 -9.737 -9.332 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.067 -10.772 -9.830 1.00 0.00 H new ATOM 0 HE ARG A 23 8.567 -12.664 -9.830 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.323 -9.905 -8.067 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.729 -10.626 -7.825 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.527 -13.578 -9.516 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.282 -12.684 -8.637 1.00 0.00 H new ATOM 346 N GLY A 24 11.221 -8.107 -3.932 1.00 0.00 N ATOM 347 CA GLY A 24 12.202 -7.086 -3.464 1.00 0.00 C ATOM 348 C GLY A 24 11.786 -5.703 -3.965 1.00 0.00 C ATOM 349 O GLY A 24 12.605 -4.826 -4.149 1.00 0.00 O ATOM 0 H GLY A 24 10.606 -8.482 -3.210 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.253 -7.089 -2.375 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.199 -7.331 -3.830 1.00 0.00 H new ATOM 353 N SER A 25 10.515 -5.500 -4.188 1.00 0.00 N ATOM 354 CA SER A 25 10.048 -4.171 -4.676 1.00 0.00 C ATOM 355 C SER A 25 9.040 -3.573 -3.691 1.00 0.00 C ATOM 356 O SER A 25 8.812 -4.105 -2.623 1.00 0.00 O ATOM 357 CB SER A 25 9.381 -4.455 -6.022 1.00 0.00 C ATOM 358 OG SER A 25 10.255 -5.244 -6.821 1.00 0.00 O ATOM 0 H SER A 25 9.782 -6.196 -4.053 1.00 0.00 H new ATOM 0 HA SER A 25 10.864 -3.454 -4.770 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.437 -4.978 -5.870 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.149 -3.519 -6.531 1.00 0.00 H new ATOM 0 HG SER A 25 10.127 -6.192 -6.608 1.00 0.00 H new ATOM 364 N CYS A 26 8.437 -2.470 -4.041 1.00 0.00 N ATOM 365 CA CYS A 26 7.445 -1.839 -3.123 1.00 0.00 C ATOM 366 C CYS A 26 6.194 -1.421 -3.899 1.00 0.00 C ATOM 367 O CYS A 26 6.176 -0.407 -4.569 1.00 0.00 O ATOM 368 CB CYS A 26 8.155 -0.608 -2.556 1.00 0.00 C ATOM 369 SG CYS A 26 7.213 0.042 -1.158 1.00 0.00 S ATOM 0 H CYS A 26 8.588 -1.978 -4.922 1.00 0.00 H new ATOM 0 HA CYS A 26 7.120 -2.522 -2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.163 -0.872 -2.237 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.254 0.155 -3.328 1.00 0.00 H new ATOM 374 N GLN A 27 5.148 -2.196 -3.816 1.00 0.00 N ATOM 375 CA GLN A 27 3.898 -1.843 -4.548 1.00 0.00 C ATOM 376 C GLN A 27 2.748 -1.633 -3.558 1.00 0.00 C ATOM 377 O GLN A 27 2.748 -2.169 -2.468 1.00 0.00 O ATOM 378 CB GLN A 27 3.613 -3.045 -5.450 1.00 0.00 C ATOM 379 CG GLN A 27 4.604 -3.056 -6.615 1.00 0.00 C ATOM 380 CD GLN A 27 4.590 -1.693 -7.311 1.00 0.00 C ATOM 381 OE1 GLN A 27 5.326 -0.800 -6.938 1.00 0.00 O ATOM 382 NE2 GLN A 27 3.778 -1.494 -8.313 1.00 0.00 N ATOM 0 H GLN A 27 5.104 -3.058 -3.273 1.00 0.00 H new ATOM 0 HA GLN A 27 4.001 -0.920 -5.119 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.697 -3.970 -4.879 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.592 -2.995 -5.828 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.607 -3.280 -6.251 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.340 -3.841 -7.324 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.161 -2.243 -8.626 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.761 -0.589 -8.783 1.00 0.00 H new ATOM 391 N CYS A 28 1.769 -0.854 -3.929 1.00 0.00 N ATOM 392 CA CYS A 28 0.621 -0.609 -3.009 1.00 0.00 C ATOM 393 C CYS A 28 -0.692 -0.614 -3.794 1.00 0.00 C ATOM 394 O CYS A 28 -0.699 -0.592 -5.009 1.00 0.00 O ATOM 395 CB CYS A 28 0.887 0.771 -2.408 1.00 0.00 C ATOM 396 SG CYS A 28 2.501 0.766 -1.590 1.00 0.00 S ATOM 0 H CYS A 28 1.714 -0.377 -4.829 1.00 0.00 H new ATOM 0 HA CYS A 28 0.532 -1.376 -2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.865 1.531 -3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.105 1.026 -1.693 1.00 0.00 H new ATOM 401 N ARG A 29 -1.804 -0.649 -3.114 1.00 0.00 N ATOM 402 CA ARG A 29 -3.112 -0.660 -3.830 1.00 0.00 C ATOM 403 C ARG A 29 -4.033 0.429 -3.276 1.00 0.00 C ATOM 404 O ARG A 29 -3.905 0.847 -2.143 1.00 0.00 O ATOM 405 CB ARG A 29 -3.698 -2.047 -3.562 1.00 0.00 C ATOM 406 CG ARG A 29 -3.517 -2.926 -4.800 1.00 0.00 C ATOM 407 CD ARG A 29 -2.825 -4.232 -4.404 1.00 0.00 C ATOM 408 NE ARG A 29 -3.237 -5.215 -5.443 1.00 0.00 N ATOM 409 CZ ARG A 29 -3.035 -6.492 -5.257 1.00 0.00 C ATOM 410 NH1 ARG A 29 -2.470 -6.914 -4.157 1.00 0.00 N ATOM 411 NH2 ARG A 29 -3.398 -7.348 -6.171 1.00 0.00 N ATOM 0 H ARG A 29 -1.865 -0.670 -2.096 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.999 -0.463 -4.896 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.203 -2.503 -2.704 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.756 -1.964 -3.313 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.486 -3.138 -5.253 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.924 -2.400 -5.548 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.742 -4.113 -4.380 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.132 -4.556 -3.410 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.679 -4.890 -6.303 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.186 -6.246 -3.441 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.313 -7.912 -4.014 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.839 -7.020 -7.030 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.241 -8.345 -6.027 1.00 0.00 H new ATOM 425 N ARG A 30 -4.960 0.891 -4.070 1.00 0.00 N ATOM 426 CA ARG A 30 -5.892 1.952 -3.591 1.00 0.00 C ATOM 427 C ARG A 30 -7.336 1.449 -3.650 1.00 0.00 C ATOM 428 O ARG A 30 -7.753 0.838 -4.613 1.00 0.00 O ATOM 429 CB ARG A 30 -5.691 3.122 -4.555 1.00 0.00 C ATOM 430 CG ARG A 30 -6.100 4.426 -3.867 1.00 0.00 C ATOM 431 CD ARG A 30 -7.110 5.171 -4.743 1.00 0.00 C ATOM 432 NE ARG A 30 -6.816 6.615 -4.525 1.00 0.00 N ATOM 433 CZ ARG A 30 -7.206 7.207 -3.427 1.00 0.00 C ATOM 434 NH1 ARG A 30 -7.855 6.536 -2.513 1.00 0.00 N ATOM 435 NH2 ARG A 30 -6.948 8.472 -3.242 1.00 0.00 N ATOM 0 H ARG A 30 -5.113 0.580 -5.029 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.697 2.239 -2.558 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.648 3.175 -4.867 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.286 2.971 -5.456 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.536 4.213 -2.891 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.223 5.049 -3.695 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.998 4.899 -5.793 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.134 4.929 -4.458 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.309 7.143 -5.235 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.059 5.547 -2.655 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.158 7.001 -1.657 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.442 8.999 -3.954 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.252 8.935 -2.385 1.00 0.00 H new ATOM 449 N THR A 31 -8.104 1.702 -2.626 1.00 0.00 N ATOM 450 CA THR A 31 -9.521 1.238 -2.626 1.00 0.00 C ATOM 451 C THR A 31 -10.468 2.437 -2.721 1.00 0.00 C ATOM 452 O THR A 31 -10.073 3.570 -2.527 1.00 0.00 O ATOM 453 CB THR A 31 -9.702 0.516 -1.288 1.00 0.00 C ATOM 454 OG1 THR A 31 -8.657 0.893 -0.403 1.00 0.00 O ATOM 455 CG2 THR A 31 -9.663 -0.995 -1.513 1.00 0.00 C ATOM 0 H THR A 31 -7.813 2.209 -1.790 1.00 0.00 H new ATOM 0 HA THR A 31 -9.744 0.588 -3.473 1.00 0.00 H new ATOM 0 HB THR A 31 -10.663 0.791 -0.853 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.796 1.817 -0.108 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.792 -1.508 -0.560 1.00 0.00 H new ATOM 0 HG22 THR A 31 -10.466 -1.283 -2.192 1.00 0.00 H new ATOM 0 HG23 THR A 31 -8.703 -1.273 -1.948 1.00 0.00 H new ATOM 463 N SER A 32 -11.714 2.197 -3.020 1.00 0.00 N ATOM 464 CA SER A 32 -12.685 3.323 -3.129 1.00 0.00 C ATOM 465 C SER A 32 -14.088 2.852 -2.739 1.00 0.00 C ATOM 466 O SER A 32 -14.269 1.762 -2.233 1.00 0.00 O ATOM 467 CB SER A 32 -12.647 3.739 -4.598 1.00 0.00 C ATOM 468 OG SER A 32 -11.924 4.956 -4.724 1.00 0.00 O ATOM 0 H SER A 32 -12.103 1.270 -3.194 1.00 0.00 H new ATOM 0 HA SER A 32 -12.433 4.150 -2.466 1.00 0.00 H new ATOM 0 HB2 SER A 32 -12.176 2.959 -5.196 1.00 0.00 H new ATOM 0 HB3 SER A 32 -13.661 3.864 -4.979 1.00 0.00 H new ATOM 0 HG SER A 32 -11.143 4.935 -4.132 1.00 0.00 H new ATOM 474 N GLY A 33 -15.082 3.664 -2.970 1.00 0.00 N ATOM 475 CA GLY A 33 -16.473 3.260 -2.612 1.00 0.00 C ATOM 476 C GLY A 33 -17.377 4.494 -2.609 1.00 0.00 C ATOM 477 O GLY A 33 -17.628 5.024 -3.679 1.00 0.00 O ATOM 478 OXT GLY A 33 -17.805 4.887 -1.536 1.00 0.00 O ATOM 0 H GLY A 33 -14.993 4.589 -3.391 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.845 2.525 -3.326 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.484 2.785 -1.631 1.00 0.00 H new TER 482 GLY A 33