USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 336 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 16 HIS : no HE2:sc= -10.9! C(o=-15!,f=-16!) USER MOD Set 1.2: A 36 TYR OH : rot -30:sc= -4.39! USER MOD Set 2.1: A 32 CYS SG : rot -47:sc= -0.053! USER MOD Set 2.2: A 41 CYS SG : rot -22:sc= -4.4! USER MOD Set 3.1: A 6 CYS SG : rot -155:sc= -0.169! USER MOD Set 3.2: A 11 ASN : amide:sc= -3.4 K(o=-8.8,f=-16!) USER MOD Set 3.3: A 19 CYS SG : rot -84:sc= -5.27! USER MOD Set 4.1: A 14 CYS SG : rot -162:sc= -0.344! USER MOD Set 4.2: A 30 CYS SG : rot -145:sc= 0.659! USER MOD Single : A 1 VAL N :NH3+ -164:sc= -0.733 (180deg=-1.52!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 141:sc= 0.369 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0784 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0103 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -147:sc= 1.01 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 30:sc= -0.213 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 50:sc= 0.204 USER MOD Single : A 27 GLN : amide:sc= -5.23! C(o=-5.2!,f=-7.9!) USER MOD Single : A 28 ASN : amide:sc= -1.73! C(o=-1.7!,f=-7.4!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0.276 USER MOD Single : A 37 THR OG1 : rot -53:sc= 0.819 USER MOD Single : A 43 HIS :FLIP no HE2:sc= -9.16! C(o=-12!,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.526 12.451 -3.321 1.00 0.00 N ATOM 2 CA VAL A 1 -10.265 12.933 -4.707 1.00 0.00 C ATOM 3 C VAL A 1 -8.763 13.144 -4.920 1.00 0.00 C ATOM 4 O VAL A 1 -8.329 13.554 -5.978 1.00 0.00 O ATOM 5 CB VAL A 1 -11.012 14.262 -4.812 1.00 0.00 C ATOM 6 CG1 VAL A 1 -10.830 14.842 -6.216 1.00 0.00 C ATOM 7 CG2 VAL A 1 -12.502 14.032 -4.546 1.00 0.00 C ATOM 0 H1 VAL A 1 -11.487 12.057 -3.266 1.00 0.00 H new ATOM 0 H2 VAL A 1 -9.835 11.714 -3.074 1.00 0.00 H new ATOM 0 H3 VAL A 1 -10.439 13.245 -2.655 1.00 0.00 H new ATOM 0 HA VAL A 1 -10.596 12.219 -5.461 1.00 0.00 H new ATOM 0 HB VAL A 1 -10.614 14.960 -4.076 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -11.363 15.790 -6.290 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -9.770 15.006 -6.407 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -11.228 14.144 -6.952 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -13.035 14.980 -4.621 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -12.899 13.333 -5.282 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -12.634 13.619 -3.546 1.00 0.00 H new ATOM 19 N SER A 2 -7.967 12.868 -3.923 1.00 0.00 N ATOM 20 CA SER A 2 -6.496 13.054 -4.072 1.00 0.00 C ATOM 21 C SER A 2 -5.741 12.137 -3.105 1.00 0.00 C ATOM 22 O SER A 2 -6.125 11.971 -1.965 1.00 0.00 O ATOM 23 CB SER A 2 -6.244 14.520 -3.722 1.00 0.00 C ATOM 24 OG SER A 2 -4.930 14.881 -4.127 1.00 0.00 O ATOM 0 H SER A 2 -8.271 12.522 -3.013 1.00 0.00 H new ATOM 0 HA SER A 2 -6.152 12.807 -5.076 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.977 15.155 -4.218 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.362 14.675 -2.650 1.00 0.00 H new ATOM 0 HG SER A 2 -4.766 15.821 -3.905 1.00 0.00 H new ATOM 30 N ILE A 3 -4.671 11.542 -3.553 1.00 0.00 N ATOM 31 CA ILE A 3 -3.890 10.636 -2.663 1.00 0.00 C ATOM 32 C ILE A 3 -2.449 11.140 -2.534 1.00 0.00 C ATOM 33 O ILE A 3 -1.930 11.793 -3.416 1.00 0.00 O ATOM 34 CB ILE A 3 -3.920 9.276 -3.357 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.193 8.251 -2.485 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.222 9.377 -4.714 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.974 6.935 -2.485 1.00 0.00 C ATOM 0 H ILE A 3 -4.302 11.644 -4.499 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.304 10.588 -1.656 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.954 8.965 -3.506 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.184 8.087 -2.863 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.095 8.628 -1.467 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.244 8.406 -5.208 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.736 10.111 -5.334 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.187 9.686 -4.569 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.456 6.204 -1.864 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.974 7.106 -2.087 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.049 6.556 -3.504 1.00 0.00 H new ATOM 49 N THR A 4 -1.801 10.841 -1.443 1.00 0.00 N ATOM 50 CA THR A 4 -0.395 11.303 -1.261 1.00 0.00 C ATOM 51 C THR A 4 0.567 10.115 -1.333 1.00 0.00 C ATOM 52 O THR A 4 0.159 8.971 -1.329 1.00 0.00 O ATOM 53 CB THR A 4 -0.359 11.937 0.130 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.685 12.223 0.554 1.00 0.00 O ATOM 55 CG2 THR A 4 0.454 13.230 0.083 1.00 0.00 C ATOM 0 H THR A 4 -2.183 10.297 -0.669 1.00 0.00 H new ATOM 0 HA THR A 4 -0.091 12.006 -2.036 1.00 0.00 H new ATOM 0 HB THR A 4 0.105 11.245 0.832 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.774 12.021 1.509 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.479 13.681 1.075 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.471 13.009 -0.240 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.007 13.924 -0.619 1.00 0.00 H new ATOM 63 N LYS A 5 1.843 10.379 -1.398 1.00 0.00 N ATOM 64 CA LYS A 5 2.832 9.266 -1.467 1.00 0.00 C ATOM 65 C LYS A 5 3.751 9.302 -0.243 1.00 0.00 C ATOM 66 O LYS A 5 3.881 10.314 0.418 1.00 0.00 O ATOM 67 CB LYS A 5 3.630 9.524 -2.746 1.00 0.00 C ATOM 68 CG LYS A 5 2.762 9.199 -3.964 1.00 0.00 C ATOM 69 CD LYS A 5 3.612 8.492 -5.022 1.00 0.00 C ATOM 70 CE LYS A 5 3.480 6.977 -4.856 1.00 0.00 C ATOM 71 NZ LYS A 5 4.879 6.466 -4.872 1.00 0.00 N ATOM 0 H LYS A 5 2.244 11.317 -1.406 1.00 0.00 H new ATOM 0 HA LYS A 5 2.354 8.287 -1.477 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.952 10.565 -2.783 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.531 8.911 -2.755 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.926 8.564 -3.669 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.337 10.114 -4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.289 8.788 -6.020 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.656 8.790 -4.923 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.978 6.724 -3.922 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.891 6.541 -5.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.872 5.432 -4.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.330 6.716 -5.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.414 6.893 -4.089 1.00 0.00 H new ATOM 85 N CYS A 6 4.388 8.206 0.069 1.00 0.00 N ATOM 86 CA CYS A 6 5.295 8.180 1.252 1.00 0.00 C ATOM 87 C CYS A 6 6.753 8.060 0.802 1.00 0.00 C ATOM 88 O CYS A 6 7.122 8.499 -0.269 1.00 0.00 O ATOM 89 CB CYS A 6 4.873 6.942 2.042 1.00 0.00 C ATOM 90 SG CYS A 6 3.110 7.049 2.437 1.00 0.00 S ATOM 0 H CYS A 6 4.319 7.327 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 6 5.224 9.090 1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.072 6.042 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.458 6.866 2.959 1.00 0.00 H new ATOM 0 HG CYS A 6 2.859 6.338 3.496 1.00 0.00 H new ATOM 95 N SER A 7 7.585 7.468 1.615 1.00 0.00 N ATOM 96 CA SER A 7 9.020 7.318 1.237 1.00 0.00 C ATOM 97 C SER A 7 9.622 6.094 1.933 1.00 0.00 C ATOM 98 O SER A 7 8.936 5.135 2.225 1.00 0.00 O ATOM 99 CB SER A 7 9.694 8.598 1.727 1.00 0.00 C ATOM 100 OG SER A 7 10.900 8.801 1.003 1.00 0.00 O ATOM 0 H SER A 7 7.333 7.082 2.525 1.00 0.00 H new ATOM 0 HA SER A 7 9.153 7.173 0.165 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.027 9.449 1.590 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.905 8.526 2.794 1.00 0.00 H new ATOM 0 HG SER A 7 11.334 9.623 1.314 1.00 0.00 H new ATOM 106 N SER A 8 10.899 6.118 2.201 1.00 0.00 N ATOM 107 CA SER A 8 11.539 4.955 2.879 1.00 0.00 C ATOM 108 C SER A 8 11.419 5.100 4.400 1.00 0.00 C ATOM 109 O SER A 8 11.110 6.161 4.905 1.00 0.00 O ATOM 110 CB SER A 8 13.005 5.002 2.449 1.00 0.00 C ATOM 111 OG SER A 8 13.574 6.239 2.859 1.00 0.00 O ATOM 0 H SER A 8 11.526 6.892 1.980 1.00 0.00 H new ATOM 0 HA SER A 8 11.068 4.009 2.611 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.553 4.171 2.893 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.083 4.893 1.367 1.00 0.00 H new ATOM 0 HG SER A 8 14.515 6.273 2.587 1.00 0.00 H new ATOM 117 N ASP A 9 11.661 4.045 5.134 1.00 0.00 N ATOM 118 CA ASP A 9 11.558 4.129 6.620 1.00 0.00 C ATOM 119 C ASP A 9 10.330 4.952 7.022 1.00 0.00 C ATOM 120 O ASP A 9 10.322 5.616 8.040 1.00 0.00 O ATOM 121 CB ASP A 9 12.843 4.827 7.068 1.00 0.00 C ATOM 122 CG ASP A 9 13.800 3.797 7.672 1.00 0.00 C ATOM 123 OD1 ASP A 9 13.530 2.616 7.538 1.00 0.00 O ATOM 124 OD2 ASP A 9 14.787 4.209 8.259 1.00 0.00 O ATOM 0 H ASP A 9 11.925 3.130 4.768 1.00 0.00 H new ATOM 0 HA ASP A 9 11.445 3.148 7.081 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.314 5.323 6.220 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.613 5.599 7.802 1.00 0.00 H new ATOM 129 N MET A 10 9.296 4.916 6.227 1.00 0.00 N ATOM 130 CA MET A 10 8.071 5.700 6.562 1.00 0.00 C ATOM 131 C MET A 10 6.868 4.767 6.719 1.00 0.00 C ATOM 132 O MET A 10 5.838 5.151 7.236 1.00 0.00 O ATOM 133 CB MET A 10 7.865 6.639 5.372 1.00 0.00 C ATOM 134 CG MET A 10 7.619 8.060 5.880 1.00 0.00 C ATOM 135 SD MET A 10 5.843 8.407 5.866 1.00 0.00 S ATOM 136 CE MET A 10 5.894 9.895 6.894 1.00 0.00 C ATOM 0 H MET A 10 9.245 4.379 5.361 1.00 0.00 H new ATOM 0 HA MET A 10 8.175 6.244 7.501 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.741 6.620 4.724 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.018 6.304 4.773 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.014 8.170 6.890 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.146 8.778 5.252 1.00 0.00 H new ATOM 0 HE1 MET A 10 4.884 10.286 7.019 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.311 9.649 7.870 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.518 10.648 6.413 1.00 0.00 H new ATOM 146 N ASN A 11 6.988 3.546 6.276 1.00 0.00 N ATOM 147 CA ASN A 11 5.847 2.595 6.402 1.00 0.00 C ATOM 148 C ASN A 11 6.361 1.164 6.575 1.00 0.00 C ATOM 149 O ASN A 11 6.857 0.554 5.647 1.00 0.00 O ATOM 150 CB ASN A 11 5.074 2.729 5.089 1.00 0.00 C ATOM 151 CG ASN A 11 5.958 2.271 3.927 1.00 0.00 C ATOM 152 OD1 ASN A 11 7.168 2.325 4.010 1.00 0.00 O ATOM 153 ND2 ASN A 11 5.399 1.818 2.838 1.00 0.00 N ATOM 0 H ASN A 11 7.825 3.166 5.833 1.00 0.00 H new ATOM 0 HA ASN A 11 5.224 2.814 7.269 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.165 2.129 5.127 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.766 3.764 4.940 1.00 0.00 H new ATOM 0 HD21 ASN A 11 5.979 1.510 2.057 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.382 1.772 2.768 1.00 0.00 H new ATOM 160 N GLY A 12 6.245 0.622 7.756 1.00 0.00 N ATOM 161 CA GLY A 12 6.724 -0.770 7.987 1.00 0.00 C ATOM 162 C GLY A 12 5.523 -1.713 8.060 1.00 0.00 C ATOM 163 O GLY A 12 5.369 -2.466 9.000 1.00 0.00 O ATOM 0 H GLY A 12 5.839 1.083 8.571 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.392 -1.075 7.181 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.297 -0.821 8.913 1.00 0.00 H new ATOM 167 N TYR A 13 4.669 -1.676 7.073 1.00 0.00 N ATOM 168 CA TYR A 13 3.475 -2.570 7.089 1.00 0.00 C ATOM 169 C TYR A 13 3.397 -3.380 5.795 1.00 0.00 C ATOM 170 O TYR A 13 3.333 -4.593 5.813 1.00 0.00 O ATOM 171 CB TYR A 13 2.277 -1.626 7.198 1.00 0.00 C ATOM 172 CG TYR A 13 1.007 -2.401 6.951 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.625 -3.415 7.836 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.210 -2.107 5.837 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.553 -4.136 7.610 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.968 -2.828 5.611 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.349 -3.842 6.497 1.00 0.00 C ATOM 178 OH TYR A 13 -2.511 -4.554 6.273 1.00 0.00 O ATOM 0 H TYR A 13 4.746 -1.067 6.258 1.00 0.00 H new ATOM 0 HA TYR A 13 3.511 -3.287 7.909 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.250 -1.167 8.186 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.370 -0.817 6.473 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.240 -3.642 8.695 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.504 -1.325 5.153 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.848 -4.918 8.294 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.583 -2.602 4.753 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.666 -4.632 5.308 1.00 0.00 H new ATOM 188 N CYS A 14 3.394 -2.721 4.669 1.00 0.00 N ATOM 189 CA CYS A 14 3.311 -3.460 3.376 1.00 0.00 C ATOM 190 C CYS A 14 4.706 -3.660 2.779 1.00 0.00 C ATOM 191 O CYS A 14 5.391 -2.715 2.441 1.00 0.00 O ATOM 192 CB CYS A 14 2.462 -2.573 2.465 1.00 0.00 C ATOM 193 SG CYS A 14 3.247 -0.951 2.295 1.00 0.00 S ATOM 0 H CYS A 14 3.445 -1.706 4.587 1.00 0.00 H new ATOM 0 HA CYS A 14 2.878 -4.453 3.501 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.352 -3.039 1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.460 -2.462 2.880 1.00 0.00 H new ATOM 0 HG CYS A 14 2.374 -0.090 1.863 1.00 0.00 H new ATOM 198 N LEU A 15 5.125 -4.887 2.638 1.00 0.00 N ATOM 199 CA LEU A 15 6.469 -5.158 2.053 1.00 0.00 C ATOM 200 C LEU A 15 6.390 -5.109 0.525 1.00 0.00 C ATOM 201 O LEU A 15 7.281 -4.618 -0.139 1.00 0.00 O ATOM 202 CB LEU A 15 6.829 -6.575 2.509 1.00 0.00 C ATOM 203 CG LEU A 15 6.819 -6.667 4.035 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.572 -7.925 4.469 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.496 -5.433 4.637 1.00 0.00 C ATOM 0 H LEU A 15 4.593 -5.716 2.903 1.00 0.00 H new ATOM 0 HA LEU A 15 7.210 -4.424 2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.119 -7.289 2.091 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.814 -6.846 2.129 1.00 0.00 H new ATOM 0 HG LEU A 15 5.788 -6.715 4.387 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.567 -7.995 5.557 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.085 -8.804 4.047 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.601 -7.874 4.113 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.485 -5.506 5.724 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.527 -5.377 4.288 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.959 -4.536 4.328 1.00 0.00 H new ATOM 217 N HIS A 16 5.332 -5.629 -0.034 1.00 0.00 N ATOM 218 CA HIS A 16 5.191 -5.632 -1.521 1.00 0.00 C ATOM 219 C HIS A 16 3.917 -4.889 -1.934 1.00 0.00 C ATOM 220 O HIS A 16 2.881 -5.486 -2.151 1.00 0.00 O ATOM 221 CB HIS A 16 5.101 -7.113 -1.910 1.00 0.00 C ATOM 222 CG HIS A 16 6.082 -7.905 -1.087 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.800 -8.288 0.211 1.00 0.00 N ATOM 224 CD2 HIS A 16 7.350 -8.362 -1.348 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.874 -8.940 0.686 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.849 -9.017 -0.224 1.00 0.00 N ATOM 0 H HIS A 16 4.556 -6.053 0.475 1.00 0.00 H new ATOM 0 HA HIS A 16 6.024 -5.132 -2.015 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.089 -7.483 -1.746 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.317 -7.236 -2.971 1.00 0.00 H new ATOM 0 HD1 HIS A 16 4.933 -8.108 0.717 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.879 -8.234 -2.281 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.941 -9.352 1.682 1.00 0.00 H new ATOM 234 N GLY A 17 3.986 -3.591 -2.045 1.00 0.00 N ATOM 235 CA GLY A 17 2.778 -2.813 -2.443 1.00 0.00 C ATOM 236 C GLY A 17 3.142 -1.332 -2.572 1.00 0.00 C ATOM 237 O GLY A 17 4.253 -0.929 -2.291 1.00 0.00 O ATOM 0 H GLY A 17 4.825 -3.036 -1.878 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.388 -3.186 -3.390 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.990 -2.941 -1.701 1.00 0.00 H new ATOM 241 N GLN A 18 2.214 -0.519 -2.997 1.00 0.00 N ATOM 242 CA GLN A 18 2.509 0.937 -3.142 1.00 0.00 C ATOM 243 C GLN A 18 2.113 1.688 -1.868 1.00 0.00 C ATOM 244 O GLN A 18 1.107 1.396 -1.253 1.00 0.00 O ATOM 245 CB GLN A 18 1.658 1.407 -4.324 1.00 0.00 C ATOM 246 CG GLN A 18 2.157 0.748 -5.612 1.00 0.00 C ATOM 247 CD GLN A 18 1.911 1.688 -6.794 1.00 0.00 C ATOM 248 OE1 GLN A 18 0.779 1.952 -7.148 1.00 0.00 O ATOM 249 NE2 GLN A 18 2.930 2.208 -7.422 1.00 0.00 N ATOM 0 H GLN A 18 1.266 -0.798 -3.250 1.00 0.00 H new ATOM 0 HA GLN A 18 3.570 1.123 -3.307 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.612 1.152 -4.155 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.711 2.492 -4.415 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.220 0.521 -5.529 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.641 -0.198 -5.773 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.880 1.986 -7.124 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.776 2.837 -8.211 1.00 0.00 H new ATOM 258 N CYS A 19 2.895 2.654 -1.471 1.00 0.00 N ATOM 259 CA CYS A 19 2.561 3.424 -0.238 1.00 0.00 C ATOM 260 C CYS A 19 1.877 4.743 -0.609 1.00 0.00 C ATOM 261 O CYS A 19 2.404 5.537 -1.362 1.00 0.00 O ATOM 262 CB CYS A 19 3.903 3.686 0.442 1.00 0.00 C ATOM 263 SG CYS A 19 3.624 4.124 2.176 1.00 0.00 S ATOM 0 H CYS A 19 3.750 2.944 -1.946 1.00 0.00 H new ATOM 0 HA CYS A 19 1.875 2.884 0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.535 2.801 0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.430 4.492 -0.068 1.00 0.00 H new ATOM 0 HG CYS A 19 3.361 5.394 2.266 1.00 0.00 H new ATOM 268 N ILE A 20 0.705 4.978 -0.085 1.00 0.00 N ATOM 269 CA ILE A 20 -0.020 6.242 -0.406 1.00 0.00 C ATOM 270 C ILE A 20 -0.777 6.744 0.828 1.00 0.00 C ATOM 271 O ILE A 20 -0.651 6.203 1.910 1.00 0.00 O ATOM 272 CB ILE A 20 -1.004 5.873 -1.517 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.712 4.562 -1.161 1.00 0.00 C ATOM 274 CG2 ILE A 20 -0.263 5.726 -2.848 1.00 0.00 C ATOM 275 CD1 ILE A 20 -0.833 3.358 -1.522 1.00 0.00 C ATOM 0 H ILE A 20 0.217 4.349 0.552 1.00 0.00 H new ATOM 0 HA ILE A 20 0.660 7.036 -0.713 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.746 6.665 -1.616 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.942 4.545 -0.096 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.661 4.499 -1.693 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.973 5.463 -3.632 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.223 6.668 -3.100 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.489 4.942 -2.761 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.353 2.436 -1.261 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.625 3.367 -2.592 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.105 3.414 -0.969 1.00 0.00 H new ATOM 287 N TYR A 21 -1.564 7.775 0.674 1.00 0.00 N ATOM 288 CA TYR A 21 -2.330 8.312 1.835 1.00 0.00 C ATOM 289 C TYR A 21 -3.748 8.685 1.394 1.00 0.00 C ATOM 290 O TYR A 21 -3.947 9.267 0.346 1.00 0.00 O ATOM 291 CB TYR A 21 -1.552 9.554 2.272 1.00 0.00 C ATOM 292 CG TYR A 21 -2.414 10.399 3.177 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.319 11.312 2.625 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.306 10.271 4.567 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.117 12.100 3.464 1.00 0.00 C ATOM 296 CE2 TYR A 21 -3.105 11.058 5.405 1.00 0.00 C ATOM 297 CZ TYR A 21 -4.010 11.973 4.853 1.00 0.00 C ATOM 298 OH TYR A 21 -4.797 12.748 5.680 1.00 0.00 O ATOM 0 H TYR A 21 -1.709 8.269 -0.207 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.430 7.590 2.646 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.640 9.260 2.792 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.249 10.131 1.399 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.402 11.409 1.553 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.607 9.566 4.992 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.815 12.806 3.039 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.023 10.959 6.477 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.644 12.950 5.231 1.00 0.00 H new ATOM 308 N LEU A 22 -4.739 8.347 2.175 1.00 0.00 N ATOM 309 CA LEU A 22 -6.142 8.679 1.775 1.00 0.00 C ATOM 310 C LEU A 22 -6.573 10.030 2.354 1.00 0.00 C ATOM 311 O LEU A 22 -6.364 10.318 3.516 1.00 0.00 O ATOM 312 CB LEU A 22 -6.992 7.547 2.351 1.00 0.00 C ATOM 313 CG LEU A 22 -7.400 6.586 1.230 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.503 7.222 0.385 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.191 6.280 0.339 1.00 0.00 C ATOM 0 H LEU A 22 -4.642 7.859 3.066 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.248 8.764 0.694 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.431 7.011 3.116 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.880 7.955 2.834 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.766 5.659 1.672 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.792 6.537 -0.412 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.368 7.432 1.014 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.137 8.152 -0.051 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.489 5.596 -0.456 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.819 7.206 -0.099 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.405 5.820 0.938 1.00 0.00 H new ATOM 327 N VAL A 23 -7.178 10.861 1.545 1.00 0.00 N ATOM 328 CA VAL A 23 -7.631 12.197 2.037 1.00 0.00 C ATOM 329 C VAL A 23 -9.065 12.116 2.571 1.00 0.00 C ATOM 330 O VAL A 23 -9.454 12.872 3.439 1.00 0.00 O ATOM 331 CB VAL A 23 -7.561 13.116 0.820 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.670 12.743 -0.166 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.745 14.565 1.272 1.00 0.00 C ATOM 0 H VAL A 23 -7.378 10.672 0.563 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.012 12.561 2.857 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.592 13.005 0.333 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.620 13.399 -1.035 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.541 11.709 -0.484 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.640 12.855 0.318 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.696 15.225 0.406 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.715 14.674 1.757 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.956 14.830 1.975 1.00 0.00 H new ATOM 343 N ASP A 24 -9.853 11.203 2.069 1.00 0.00 N ATOM 344 CA ASP A 24 -11.255 11.081 2.567 1.00 0.00 C ATOM 345 C ASP A 24 -11.244 10.345 3.907 1.00 0.00 C ATOM 346 O ASP A 24 -12.180 10.407 4.679 1.00 0.00 O ATOM 347 CB ASP A 24 -11.986 10.258 1.504 1.00 0.00 C ATOM 348 CG ASP A 24 -11.752 10.880 0.127 1.00 0.00 C ATOM 349 OD1 ASP A 24 -11.983 12.069 -0.012 1.00 0.00 O ATOM 350 OD2 ASP A 24 -11.344 10.155 -0.767 1.00 0.00 O ATOM 0 H ASP A 24 -9.589 10.540 1.340 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.737 12.046 2.723 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.627 9.229 1.516 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -13.053 10.226 1.724 1.00 0.00 H new ATOM 355 N MET A 25 -10.167 9.668 4.185 1.00 0.00 N ATOM 356 CA MET A 25 -10.032 8.935 5.470 1.00 0.00 C ATOM 357 C MET A 25 -8.584 9.061 5.936 1.00 0.00 C ATOM 358 O MET A 25 -7.854 8.093 5.983 1.00 0.00 O ATOM 359 CB MET A 25 -10.375 7.481 5.144 1.00 0.00 C ATOM 360 CG MET A 25 -11.890 7.330 5.007 1.00 0.00 C ATOM 361 SD MET A 25 -12.299 5.590 4.717 1.00 0.00 S ATOM 362 CE MET A 25 -13.275 5.834 3.213 1.00 0.00 C ATOM 0 H MET A 25 -9.361 9.591 3.564 1.00 0.00 H new ATOM 0 HA MET A 25 -10.679 9.318 6.259 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.884 7.180 4.219 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.004 6.824 5.930 1.00 0.00 H new ATOM 0 HG2 MET A 25 -12.385 7.685 5.911 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.254 7.943 4.182 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.635 4.870 2.853 1.00 0.00 H new ATOM 0 HE2 MET A 25 -14.125 6.480 3.432 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.654 6.298 2.447 1.00 0.00 H new ATOM 372 N SER A 26 -8.171 10.268 6.243 1.00 0.00 N ATOM 373 CA SER A 26 -6.762 10.525 6.678 1.00 0.00 C ATOM 374 C SER A 26 -6.161 9.309 7.381 1.00 0.00 C ATOM 375 O SER A 26 -6.230 9.169 8.586 1.00 0.00 O ATOM 376 CB SER A 26 -6.861 11.709 7.638 1.00 0.00 C ATOM 377 OG SER A 26 -7.914 11.476 8.565 1.00 0.00 O ATOM 0 H SER A 26 -8.761 11.099 6.210 1.00 0.00 H new ATOM 0 HA SER A 26 -6.110 10.730 5.829 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.918 11.842 8.168 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.047 12.628 7.082 1.00 0.00 H new ATOM 0 HG SER A 26 -7.810 10.586 8.961 1.00 0.00 H new ATOM 383 N GLN A 27 -5.565 8.431 6.623 1.00 0.00 N ATOM 384 CA GLN A 27 -4.943 7.217 7.218 1.00 0.00 C ATOM 385 C GLN A 27 -3.923 6.629 6.239 1.00 0.00 C ATOM 386 O GLN A 27 -3.820 7.056 5.102 1.00 0.00 O ATOM 387 CB GLN A 27 -6.103 6.244 7.452 1.00 0.00 C ATOM 388 CG GLN A 27 -6.498 5.577 6.132 1.00 0.00 C ATOM 389 CD GLN A 27 -8.018 5.416 6.078 1.00 0.00 C ATOM 390 OE1 GLN A 27 -8.696 5.612 7.066 1.00 0.00 O ATOM 391 NE2 GLN A 27 -8.586 5.065 4.956 1.00 0.00 N ATOM 0 H GLN A 27 -5.482 8.504 5.609 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.411 7.430 8.145 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.812 5.486 8.180 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.957 6.777 7.870 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.155 6.179 5.291 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.015 4.604 6.045 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.017 4.900 4.126 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.599 4.956 4.910 1.00 0.00 H new ATOM 400 N ASN A 28 -3.169 5.657 6.670 1.00 0.00 N ATOM 401 CA ASN A 28 -2.153 5.046 5.769 1.00 0.00 C ATOM 402 C ASN A 28 -2.813 4.041 4.821 1.00 0.00 C ATOM 403 O ASN A 28 -3.446 3.094 5.244 1.00 0.00 O ATOM 404 CB ASN A 28 -1.170 4.338 6.701 1.00 0.00 C ATOM 405 CG ASN A 28 -1.857 3.135 7.352 1.00 0.00 C ATOM 406 OD1 ASN A 28 -3.042 3.168 7.617 1.00 0.00 O ATOM 407 ND2 ASN A 28 -1.158 2.066 7.622 1.00 0.00 N ATOM 0 H ASN A 28 -3.212 5.259 7.608 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.660 5.790 5.144 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.294 4.011 6.141 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.819 5.028 7.468 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.607 1.259 8.055 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.163 2.038 7.400 1.00 0.00 H new ATOM 414 N TYR A 29 -2.661 4.242 3.543 1.00 0.00 N ATOM 415 CA TYR A 29 -3.268 3.303 2.557 1.00 0.00 C ATOM 416 C TYR A 29 -2.158 2.559 1.813 1.00 0.00 C ATOM 417 O TYR A 29 -1.228 3.159 1.317 1.00 0.00 O ATOM 418 CB TYR A 29 -4.053 4.199 1.604 1.00 0.00 C ATOM 419 CG TYR A 29 -4.792 3.353 0.594 1.00 0.00 C ATOM 420 CD1 TYR A 29 -4.081 2.608 -0.356 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.191 3.323 0.600 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.769 1.834 -1.296 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.879 2.551 -0.341 1.00 0.00 C ATOM 424 CZ TYR A 29 -6.169 1.806 -1.290 1.00 0.00 C ATOM 425 OH TYR A 29 -6.849 1.044 -2.218 1.00 0.00 O ATOM 0 H TYR A 29 -2.141 5.019 3.136 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.905 2.550 3.020 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.759 4.811 2.165 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.375 4.883 1.092 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.001 2.631 -0.362 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.740 3.897 1.332 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.221 1.258 -2.027 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.959 2.529 -0.336 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.814 1.136 -2.073 1.00 0.00 H new ATOM 435 N CYS A 30 -2.234 1.259 1.740 1.00 0.00 N ATOM 436 CA CYS A 30 -1.165 0.499 1.033 1.00 0.00 C ATOM 437 C CYS A 30 -1.769 -0.479 0.021 1.00 0.00 C ATOM 438 O CYS A 30 -2.416 -1.440 0.384 1.00 0.00 O ATOM 439 CB CYS A 30 -0.431 -0.263 2.138 1.00 0.00 C ATOM 440 SG CYS A 30 0.876 0.781 2.826 1.00 0.00 S ATOM 0 H CYS A 30 -2.984 0.693 2.136 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.502 1.156 0.471 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.131 -0.551 2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.004 -1.183 1.738 1.00 0.00 H new ATOM 0 HG CYS A 30 1.892 0.041 3.160 1.00 0.00 H new ATOM 445 N ARG A 31 -1.547 -0.250 -1.246 1.00 0.00 N ATOM 446 CA ARG A 31 -2.094 -1.183 -2.275 1.00 0.00 C ATOM 447 C ARG A 31 -1.193 -2.416 -2.362 1.00 0.00 C ATOM 448 O ARG A 31 0.016 -2.307 -2.413 1.00 0.00 O ATOM 449 CB ARG A 31 -2.078 -0.402 -3.598 1.00 0.00 C ATOM 450 CG ARG A 31 -2.104 -1.374 -4.782 1.00 0.00 C ATOM 451 CD ARG A 31 -3.371 -2.229 -4.721 1.00 0.00 C ATOM 452 NE ARG A 31 -4.496 -1.265 -4.877 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.730 -1.684 -4.798 1.00 0.00 C ATOM 454 NH1 ARG A 31 -6.217 -2.460 -5.728 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.477 -1.327 -3.790 1.00 0.00 N ATOM 0 H ARG A 31 -1.013 0.538 -1.612 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.101 -1.524 -2.036 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.939 0.265 -3.646 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.187 0.223 -3.650 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.073 -0.820 -5.720 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.221 -2.013 -4.760 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.380 -2.978 -5.513 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.440 -2.766 -3.775 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.302 -0.278 -5.045 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.633 -2.739 -6.517 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.181 -2.787 -5.666 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.097 -0.720 -3.063 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.441 -1.654 -3.728 1.00 0.00 H new ATOM 469 N CYS A 32 -1.766 -3.584 -2.370 1.00 0.00 N ATOM 470 CA CYS A 32 -0.931 -4.814 -2.444 1.00 0.00 C ATOM 471 C CYS A 32 -0.476 -5.050 -3.882 1.00 0.00 C ATOM 472 O CYS A 32 -1.057 -4.540 -4.819 1.00 0.00 O ATOM 473 CB CYS A 32 -1.846 -5.952 -1.983 1.00 0.00 C ATOM 474 SG CYS A 32 -2.753 -5.452 -0.496 1.00 0.00 S ATOM 0 H CYS A 32 -2.773 -3.741 -2.329 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.035 -4.740 -1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.547 -6.211 -2.777 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.255 -6.844 -1.776 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.929 -4.916 0.355 1.00 0.00 H new ATOM 479 N GLU A 33 0.556 -5.826 -4.066 1.00 0.00 N ATOM 480 CA GLU A 33 1.034 -6.095 -5.449 1.00 0.00 C ATOM 481 C GLU A 33 0.128 -7.140 -6.094 1.00 0.00 C ATOM 482 O GLU A 33 0.089 -8.281 -5.681 1.00 0.00 O ATOM 483 CB GLU A 33 2.456 -6.635 -5.282 1.00 0.00 C ATOM 484 CG GLU A 33 2.878 -7.376 -6.552 1.00 0.00 C ATOM 485 CD GLU A 33 4.373 -7.691 -6.487 1.00 0.00 C ATOM 486 OE1 GLU A 33 5.157 -6.756 -6.495 1.00 0.00 O ATOM 487 OE2 GLU A 33 4.710 -8.862 -6.429 1.00 0.00 O ATOM 0 H GLU A 33 1.085 -6.282 -3.323 1.00 0.00 H new ATOM 0 HA GLU A 33 1.019 -5.210 -6.085 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.146 -5.815 -5.082 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.502 -7.307 -4.425 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.306 -8.298 -6.655 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.662 -6.767 -7.430 1.00 0.00 H new ATOM 494 N VAL A 34 -0.610 -6.751 -7.093 1.00 0.00 N ATOM 495 CA VAL A 34 -1.533 -7.711 -7.764 1.00 0.00 C ATOM 496 C VAL A 34 -0.858 -9.077 -7.919 1.00 0.00 C ATOM 497 O VAL A 34 -0.143 -9.325 -8.870 1.00 0.00 O ATOM 498 CB VAL A 34 -1.836 -7.095 -9.132 1.00 0.00 C ATOM 499 CG1 VAL A 34 -2.915 -7.921 -9.828 1.00 0.00 C ATOM 500 CG2 VAL A 34 -2.347 -5.661 -8.957 1.00 0.00 C ATOM 0 H VAL A 34 -0.615 -5.806 -7.477 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.444 -7.874 -7.188 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.924 -7.087 -9.730 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.134 -7.486 -10.803 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.563 -8.944 -9.958 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.820 -7.924 -9.220 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.561 -5.229 -9.935 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.257 -5.670 -8.357 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.587 -5.063 -8.454 1.00 0.00 H new ATOM 510 N GLY A 35 -1.078 -9.963 -6.984 1.00 0.00 N ATOM 511 CA GLY A 35 -0.449 -11.314 -7.066 1.00 0.00 C ATOM 512 C GLY A 35 -0.291 -11.888 -5.655 1.00 0.00 C ATOM 513 O GLY A 35 -0.130 -13.079 -5.472 1.00 0.00 O ATOM 0 H GLY A 35 -1.667 -9.809 -6.166 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.064 -11.977 -7.674 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.523 -11.246 -7.554 1.00 0.00 H new ATOM 517 N TYR A 36 -0.339 -11.050 -4.655 1.00 0.00 N ATOM 518 CA TYR A 36 -0.196 -11.540 -3.253 1.00 0.00 C ATOM 519 C TYR A 36 -1.538 -12.072 -2.748 1.00 0.00 C ATOM 520 O TYR A 36 -2.568 -11.841 -3.351 1.00 0.00 O ATOM 521 CB TYR A 36 0.238 -10.310 -2.454 1.00 0.00 C ATOM 522 CG TYR A 36 1.736 -10.331 -2.283 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.564 -9.832 -3.297 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.300 -10.852 -1.114 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.954 -9.856 -3.143 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.690 -10.878 -0.962 1.00 0.00 C ATOM 527 CZ TYR A 36 4.516 -10.381 -1.974 1.00 0.00 C ATOM 528 OH TYR A 36 5.887 -10.410 -1.822 1.00 0.00 O ATOM 0 H TYR A 36 -0.472 -10.043 -4.749 1.00 0.00 H new ATOM 0 HA TYR A 36 0.521 -12.356 -3.162 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.068 -9.400 -2.970 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.251 -10.304 -1.480 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.128 -9.428 -4.199 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.663 -11.234 -0.330 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.592 -9.470 -3.924 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.126 -11.283 -0.061 1.00 0.00 H new ATOM 0 HH TYR A 36 6.312 -10.500 -2.701 1.00 0.00 H new ATOM 538 N THR A 37 -1.545 -12.786 -1.655 1.00 0.00 N ATOM 539 CA THR A 37 -2.847 -13.322 -1.146 1.00 0.00 C ATOM 540 C THR A 37 -3.132 -12.825 0.273 1.00 0.00 C ATOM 541 O THR A 37 -3.494 -13.589 1.144 1.00 0.00 O ATOM 542 CB THR A 37 -2.699 -14.844 -1.159 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.902 -15.435 -0.689 1.00 0.00 O ATOM 544 CG2 THR A 37 -1.538 -15.260 -0.253 1.00 0.00 C ATOM 0 H THR A 37 -0.723 -13.020 -1.098 1.00 0.00 H new ATOM 0 HA THR A 37 -3.680 -12.988 -1.764 1.00 0.00 H new ATOM 0 HB THR A 37 -2.497 -15.180 -2.176 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.143 -15.042 0.176 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.437 -16.345 -0.266 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.615 -14.805 -0.613 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.734 -14.926 0.766 1.00 0.00 H new ATOM 552 N GLY A 38 -2.984 -11.553 0.511 1.00 0.00 N ATOM 553 CA GLY A 38 -3.258 -11.024 1.877 1.00 0.00 C ATOM 554 C GLY A 38 -3.490 -9.513 1.811 1.00 0.00 C ATOM 555 O GLY A 38 -3.055 -8.847 0.894 1.00 0.00 O ATOM 0 H GLY A 38 -2.687 -10.860 -0.176 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.133 -11.517 2.299 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.419 -11.244 2.537 1.00 0.00 H new ATOM 559 N VAL A 39 -4.164 -8.967 2.787 1.00 0.00 N ATOM 560 CA VAL A 39 -4.411 -7.495 2.792 1.00 0.00 C ATOM 561 C VAL A 39 -3.250 -6.786 3.497 1.00 0.00 C ATOM 562 O VAL A 39 -3.389 -5.690 4.004 1.00 0.00 O ATOM 563 CB VAL A 39 -5.714 -7.313 3.574 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.457 -7.546 5.063 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.238 -5.890 3.364 1.00 0.00 C ATOM 0 H VAL A 39 -4.554 -9.475 3.581 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.486 -7.076 1.789 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.453 -8.031 3.219 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.386 -7.416 5.617 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.084 -8.559 5.214 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.718 -6.830 5.421 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.166 -5.758 3.920 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.497 -5.173 3.719 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.424 -5.724 2.303 1.00 0.00 H new ATOM 575 N ARG A 40 -2.107 -7.412 3.527 1.00 0.00 N ATOM 576 CA ARG A 40 -0.921 -6.798 4.192 1.00 0.00 C ATOM 577 C ARG A 40 0.269 -6.765 3.230 1.00 0.00 C ATOM 578 O ARG A 40 1.201 -6.007 3.408 1.00 0.00 O ATOM 579 CB ARG A 40 -0.627 -7.696 5.390 1.00 0.00 C ATOM 580 CG ARG A 40 0.621 -7.173 6.103 1.00 0.00 C ATOM 581 CD ARG A 40 1.380 -8.326 6.762 1.00 0.00 C ATOM 582 NE ARG A 40 1.344 -9.443 5.778 1.00 0.00 N ATOM 583 CZ ARG A 40 1.218 -10.673 6.197 1.00 0.00 C ATOM 584 NH1 ARG A 40 1.951 -11.102 7.188 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.361 -11.473 5.624 1.00 0.00 N ATOM 0 H ARG A 40 -1.941 -8.331 3.116 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.105 -5.768 4.496 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.476 -7.704 6.073 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.472 -8.724 5.062 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.269 -6.663 5.390 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.336 -6.439 6.856 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.406 -8.039 6.992 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.912 -8.617 7.702 1.00 0.00 H new ATOM 0 HE ARG A 40 1.418 -9.248 4.780 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.622 -10.476 7.634 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.853 -12.063 7.516 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.210 -11.137 4.849 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.263 -12.434 5.951 1.00 0.00 H new ATOM 599 N CYS A 41 0.242 -7.572 2.204 1.00 0.00 N ATOM 600 CA CYS A 41 1.369 -7.577 1.226 1.00 0.00 C ATOM 601 C CYS A 41 2.636 -8.134 1.880 1.00 0.00 C ATOM 602 O CYS A 41 3.594 -7.422 2.106 1.00 0.00 O ATOM 603 CB CYS A 41 1.579 -6.112 0.828 1.00 0.00 C ATOM 604 SG CYS A 41 -0.017 -5.273 0.649 1.00 0.00 S ATOM 0 H CYS A 41 -0.512 -8.228 2.000 1.00 0.00 H new ATOM 0 HA CYS A 41 1.149 -8.203 0.361 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.181 -5.606 1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.133 -6.059 -0.109 1.00 0.00 H new ATOM 0 HG CYS A 41 -0.947 -6.153 0.427 1.00 0.00 H new ATOM 609 N GLU A 42 2.645 -9.400 2.186 1.00 0.00 N ATOM 610 CA GLU A 42 3.852 -10.007 2.826 1.00 0.00 C ATOM 611 C GLU A 42 4.162 -11.381 2.221 1.00 0.00 C ATOM 612 O GLU A 42 5.298 -11.809 2.199 1.00 0.00 O ATOM 613 CB GLU A 42 3.496 -10.150 4.301 1.00 0.00 C ATOM 614 CG GLU A 42 4.688 -10.740 5.057 1.00 0.00 C ATOM 615 CD GLU A 42 4.389 -12.193 5.428 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.224 -12.555 5.439 1.00 0.00 O ATOM 617 OE2 GLU A 42 5.332 -12.921 5.696 1.00 0.00 O ATOM 0 H GLU A 42 1.871 -10.044 2.022 1.00 0.00 H new ATOM 0 HA GLU A 42 4.738 -9.390 2.673 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.231 -9.178 4.718 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.624 -10.794 4.415 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.585 -10.688 4.440 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.886 -10.157 5.957 1.00 0.00 H new ATOM 624 N HIS A 43 3.171 -12.082 1.723 1.00 0.00 N ATOM 625 CA HIS A 43 3.450 -13.418 1.126 1.00 0.00 C ATOM 626 C HIS A 43 2.883 -13.517 -0.297 1.00 0.00 C ATOM 627 O HIS A 43 1.694 -13.355 -0.534 1.00 0.00 O ATOM 628 CB HIS A 43 2.782 -14.434 2.055 1.00 0.00 C ATOM 629 CG HIS A 43 1.365 -14.023 2.340 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.837 -12.996 3.083 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 0.281 -14.728 1.844 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -0.552 -13.062 3.051 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -0.834 -14.124 2.291 1.00 0.00 N flip ATOM 0 H HIS A 43 2.194 -11.788 1.706 1.00 0.00 H new ATOM 0 HA HIS A 43 4.521 -13.600 1.039 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.796 -15.422 1.595 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.342 -14.508 2.988 1.00 0.00 H new ATOM 0 HD1 HIS A 43 1.381 -12.292 3.582 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.324 -15.604 1.213 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.252 -12.398 3.536 1.00 0.00 H new ATOM 641 N PHE A 44 3.745 -13.790 -1.242 1.00 0.00 N ATOM 642 CA PHE A 44 3.312 -13.921 -2.663 1.00 0.00 C ATOM 643 C PHE A 44 2.775 -15.334 -2.905 1.00 0.00 C ATOM 644 O PHE A 44 3.526 -16.276 -3.057 1.00 0.00 O ATOM 645 CB PHE A 44 4.591 -13.679 -3.469 1.00 0.00 C ATOM 646 CG PHE A 44 4.262 -13.485 -4.932 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.458 -12.412 -5.337 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.773 -14.375 -5.885 1.00 0.00 C ATOM 649 CE1 PHE A 44 3.165 -12.230 -6.694 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.478 -14.193 -7.241 1.00 0.00 C ATOM 651 CZ PHE A 44 3.675 -13.120 -7.646 1.00 0.00 C ATOM 0 H PHE A 44 4.743 -13.929 -1.086 1.00 0.00 H new ATOM 0 HA PHE A 44 2.518 -13.227 -2.938 1.00 0.00 H new ATOM 0 HB2 PHE A 44 5.109 -12.800 -3.086 1.00 0.00 H new ATOM 0 HB3 PHE A 44 5.269 -14.525 -3.351 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.064 -11.725 -4.603 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.395 -15.202 -5.574 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.545 -11.402 -7.006 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.870 -14.881 -7.976 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.449 -12.979 -8.693 1.00 0.00 H new ATOM 661 N PHE A 45 1.481 -15.491 -2.929 1.00 0.00 N ATOM 662 CA PHE A 45 0.895 -16.844 -3.146 1.00 0.00 C ATOM 663 C PHE A 45 1.260 -17.360 -4.544 1.00 0.00 C ATOM 664 O PHE A 45 1.111 -18.528 -4.845 1.00 0.00 O ATOM 665 CB PHE A 45 -0.621 -16.633 -2.975 1.00 0.00 C ATOM 666 CG PHE A 45 -1.355 -16.783 -4.293 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.599 -18.058 -4.817 1.00 0.00 C ATOM 668 CD2 PHE A 45 -1.794 -15.647 -4.984 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.279 -18.197 -6.032 1.00 0.00 C ATOM 670 CE2 PHE A 45 -2.475 -15.787 -6.200 1.00 0.00 C ATOM 671 CZ PHE A 45 -2.718 -17.061 -6.723 1.00 0.00 C ATOM 0 H PHE A 45 0.802 -14.739 -2.807 1.00 0.00 H new ATOM 0 HA PHE A 45 1.270 -17.596 -2.451 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.011 -17.354 -2.256 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.807 -15.641 -2.564 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.262 -18.935 -4.283 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.608 -14.663 -4.579 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.465 -19.181 -6.437 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -2.812 -14.911 -6.734 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.244 -17.169 -7.660 1.00 0.00 H new ATOM 681 N LEU A 46 1.732 -16.497 -5.396 1.00 0.00 N ATOM 682 CA LEU A 46 2.104 -16.932 -6.773 1.00 0.00 C ATOM 683 C LEU A 46 3.598 -17.256 -6.840 1.00 0.00 C ATOM 684 O LEU A 46 4.199 -16.979 -7.865 1.00 0.00 O ATOM 685 CB LEU A 46 1.773 -15.736 -7.665 1.00 0.00 C ATOM 686 CG LEU A 46 0.255 -15.598 -7.793 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.113 -14.118 -7.909 1.00 0.00 C ATOM 688 CD2 LEU A 46 -0.219 -16.340 -9.043 1.00 0.00 C ATOM 689 OXT LEU A 46 4.117 -17.776 -5.866 1.00 0.00 O ATOM 0 H LEU A 46 1.877 -15.507 -5.200 1.00 0.00 H new ATOM 0 HA LEU A 46 1.572 -17.832 -7.082 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.197 -14.825 -7.242 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.221 -15.869 -8.650 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.225 -16.024 -6.912 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.195 -14.018 -8.000 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.227 -13.588 -7.019 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.366 -13.692 -8.790 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.301 -16.243 -9.136 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.261 -15.913 -9.924 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.045 -17.395 -8.962 1.00 0.00 H new TER 701 LEU A 46