USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 315 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 12 ASN :FLIP amide:sc= -1.58 F(o=-7.4!,f=-3.7) USER MOD Set 1.2: A 30 THR OG1 : rot -42:sc= -2.12! USER MOD Single : A 2 THR OG1 : rot -157:sc= 0.145 USER MOD Single : A 6 SER OG : rot 17:sc= 1.17 USER MOD Single : A 11 SER OG : rot 74:sc= 1.2 USER MOD Single : A 14 ASN : amide:sc= -6.8! C(o=-6.8!,f=-16!) USER MOD Single : A 21 THR OG1 : rot 142:sc= 1.12 USER MOD Single : A 28 THR OG1 : rot 97:sc= 0.136 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.123 X(o=-0.12,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.902 -3.036 3.188 1.00 0.00 N ATOM 2 C THR A 1 -5.585 -3.464 2.413 1.00 0.00 C ATOM 3 O THR A 1 -5.830 -3.596 1.231 1.00 0.00 O ATOM 4 CB THR A 1 -7.018 -5.258 3.450 1.00 0.00 C ATOM 5 OG1 THR A 1 -7.686 -5.598 4.656 1.00 0.00 O ATOM 6 CG2 THR A 1 -5.758 -6.114 3.304 1.00 0.00 C ATOM 16 N THR A 2 -4.413 -3.057 2.819 1.00 0.00 N ATOM 17 CA THR A 2 -3.348 -2.745 1.824 1.00 0.00 C ATOM 18 C THR A 2 -2.455 -3.970 1.617 1.00 0.00 C ATOM 19 O THR A 2 -2.422 -4.870 2.434 1.00 0.00 O ATOM 20 CB THR A 2 -2.550 -1.595 2.439 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.442 -0.678 3.056 1.00 0.00 O ATOM 22 CG2 THR A 2 -1.756 -0.880 1.345 1.00 0.00 C ATOM 0 H THR A 2 -4.147 -2.927 3.795 1.00 0.00 H new ATOM 0 HA THR A 2 -3.756 -2.476 0.850 1.00 0.00 H new ATOM 0 HB THR A 2 -1.861 -1.990 3.186 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.015 0.202 3.118 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.188 -0.060 1.785 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.071 -1.584 0.873 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.443 -0.485 0.596 1.00 0.00 H new ATOM 30 N CYS A 3 -1.730 -4.018 0.532 1.00 0.00 N ATOM 31 CA CYS A 3 -0.846 -5.192 0.283 1.00 0.00 C ATOM 32 C CYS A 3 0.360 -4.786 -0.570 1.00 0.00 C ATOM 33 O CYS A 3 0.230 -4.467 -1.735 1.00 0.00 O ATOM 34 CB CYS A 3 -1.724 -6.195 -0.467 1.00 0.00 C ATOM 35 SG CYS A 3 -2.928 -6.919 0.675 1.00 0.00 S ATOM 0 H CYS A 3 -1.712 -3.298 -0.190 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.447 -5.609 1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.240 -5.699 -1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.106 -6.979 -0.905 1.00 0.00 H new ATOM 40 N CYS A 4 1.534 -4.807 0.001 1.00 0.00 N ATOM 41 CA CYS A 4 2.752 -4.433 -0.772 1.00 0.00 C ATOM 42 C CYS A 4 3.624 -5.672 -0.994 1.00 0.00 C ATOM 43 O CYS A 4 3.699 -6.538 -0.145 1.00 0.00 O ATOM 44 CB CYS A 4 3.475 -3.407 0.101 1.00 0.00 C ATOM 45 SG CYS A 4 2.527 -1.863 0.122 1.00 0.00 S ATOM 0 H CYS A 4 1.702 -5.068 0.973 1.00 0.00 H new ATOM 0 HA CYS A 4 2.518 -4.028 -1.756 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.589 -3.791 1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.478 -3.226 -0.286 1.00 0.00 H new ATOM 50 N PRO A 5 4.245 -5.717 -2.139 1.00 0.00 N ATOM 51 CA PRO A 5 5.111 -6.868 -2.491 1.00 0.00 C ATOM 52 C PRO A 5 6.439 -6.821 -1.723 1.00 0.00 C ATOM 53 O PRO A 5 7.231 -7.740 -1.791 1.00 0.00 O ATOM 54 CB PRO A 5 5.346 -6.692 -3.988 1.00 0.00 C ATOM 55 CG PRO A 5 5.160 -5.229 -4.244 1.00 0.00 C ATOM 56 CD PRO A 5 4.196 -4.712 -3.206 1.00 0.00 C ATOM 0 HA PRO A 5 4.658 -7.827 -2.238 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.347 -7.017 -4.271 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.642 -7.286 -4.570 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.113 -4.703 -4.180 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.770 -5.061 -5.248 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.493 -3.729 -2.841 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.190 -4.611 -3.612 1.00 0.00 H new ATOM 64 N SER A 6 6.697 -5.766 -0.995 1.00 0.00 N ATOM 65 CA SER A 6 7.983 -5.692 -0.240 1.00 0.00 C ATOM 66 C SER A 6 7.882 -4.679 0.905 1.00 0.00 C ATOM 67 O SER A 6 6.973 -3.875 0.959 1.00 0.00 O ATOM 68 CB SER A 6 9.017 -5.235 -1.267 1.00 0.00 C ATOM 69 OG SER A 6 9.505 -6.366 -1.975 1.00 0.00 O ATOM 0 H SER A 6 6.080 -4.960 -0.891 1.00 0.00 H new ATOM 0 HA SER A 6 8.246 -6.648 0.212 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.569 -4.523 -1.960 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.839 -4.721 -0.769 1.00 0.00 H new ATOM 0 HG SER A 6 8.895 -7.122 -1.845 1.00 0.00 H new ATOM 75 N ILE A 7 8.816 -4.712 1.818 1.00 0.00 N ATOM 76 CA ILE A 7 8.782 -3.752 2.959 1.00 0.00 C ATOM 77 C ILE A 7 8.899 -2.316 2.437 1.00 0.00 C ATOM 78 O ILE A 7 8.355 -1.392 3.008 1.00 0.00 O ATOM 79 CB ILE A 7 9.994 -4.111 3.821 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.897 -5.577 4.251 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.021 -3.220 5.064 1.00 0.00 C ATOM 82 CD1 ILE A 7 11.112 -5.942 5.105 1.00 0.00 C ATOM 0 H ILE A 7 9.601 -5.363 1.823 1.00 0.00 H new ATOM 0 HA ILE A 7 7.852 -3.813 3.525 1.00 0.00 H new ATOM 0 HB ILE A 7 10.906 -3.958 3.244 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.980 -5.741 4.817 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.850 -6.222 3.373 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.885 -3.477 5.677 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.089 -2.175 4.761 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.109 -3.372 5.641 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.042 -6.986 5.410 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.023 -5.794 4.524 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.139 -5.306 5.990 1.00 0.00 H new ATOM 94 N VAL A 8 9.601 -2.126 1.353 1.00 0.00 N ATOM 95 CA VAL A 8 9.747 -0.753 0.790 1.00 0.00 C ATOM 96 C VAL A 8 8.438 -0.320 0.124 1.00 0.00 C ATOM 97 O VAL A 8 7.889 0.721 0.426 1.00 0.00 O ATOM 98 CB VAL A 8 10.868 -0.864 -0.245 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.309 0.536 -0.672 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.058 -1.608 0.367 1.00 0.00 C ATOM 0 H VAL A 8 10.080 -2.862 0.833 1.00 0.00 H new ATOM 0 HA VAL A 8 9.976 -0.012 1.556 1.00 0.00 H new ATOM 0 HB VAL A 8 10.505 -1.412 -1.114 1.00 0.00 H new ATOM 0 HG11 VAL A 8 12.108 0.457 -1.409 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.463 1.066 -1.109 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.671 1.084 0.198 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.856 -1.687 -0.371 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.421 -1.061 1.237 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.745 -2.607 0.671 1.00 0.00 H new ATOM 110 N ALA A 9 7.933 -1.114 -0.781 1.00 0.00 N ATOM 111 CA ALA A 9 6.657 -0.753 -1.468 1.00 0.00 C ATOM 112 C ALA A 9 5.651 -0.193 -0.461 1.00 0.00 C ATOM 113 O ALA A 9 4.911 0.724 -0.753 1.00 0.00 O ATOM 114 CB ALA A 9 6.142 -2.065 -2.061 1.00 0.00 C ATOM 0 H ALA A 9 8.348 -1.998 -1.075 1.00 0.00 H new ATOM 0 HA ALA A 9 6.803 0.012 -2.230 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.203 -1.884 -2.585 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.877 -2.461 -2.761 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.978 -2.786 -1.261 1.00 0.00 H new ATOM 120 N ARG A 10 5.621 -0.740 0.722 1.00 0.00 N ATOM 121 CA ARG A 10 4.671 -0.249 1.751 1.00 0.00 C ATOM 122 C ARG A 10 5.278 0.966 2.457 1.00 0.00 C ATOM 123 O ARG A 10 4.595 1.917 2.781 1.00 0.00 O ATOM 124 CB ARG A 10 4.518 -1.454 2.683 1.00 0.00 C ATOM 125 CG ARG A 10 4.187 -1.033 4.116 1.00 0.00 C ATOM 126 CD ARG A 10 4.990 -1.914 5.069 1.00 0.00 C ATOM 127 NE ARG A 10 4.091 -3.060 5.374 1.00 0.00 N ATOM 128 CZ ARG A 10 4.085 -3.589 6.567 1.00 0.00 C ATOM 129 NH1 ARG A 10 5.129 -4.244 6.995 1.00 0.00 N ATOM 130 NH2 ARG A 10 3.034 -3.464 7.330 1.00 0.00 N ATOM 0 H ARG A 10 6.219 -1.511 1.019 1.00 0.00 H new ATOM 0 HA ARG A 10 3.708 0.084 1.364 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.730 -2.106 2.306 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.441 -2.034 2.680 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.434 0.017 4.270 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.119 -1.141 4.307 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.919 -2.251 4.609 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.262 -1.372 5.975 1.00 0.00 H new ATOM 0 HE ARG A 10 3.478 -3.433 4.649 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.950 -4.342 6.397 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.125 -4.658 7.927 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.218 -2.953 6.994 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.029 -3.877 8.263 1.00 0.00 H new ATOM 144 N SER A 11 6.559 0.942 2.688 1.00 0.00 N ATOM 145 CA SER A 11 7.220 2.095 3.361 1.00 0.00 C ATOM 146 C SER A 11 6.912 3.391 2.604 1.00 0.00 C ATOM 147 O SER A 11 6.799 4.449 3.186 1.00 0.00 O ATOM 148 CB SER A 11 8.714 1.783 3.303 1.00 0.00 C ATOM 149 OG SER A 11 9.039 0.853 4.328 1.00 0.00 O ATOM 0 H SER A 11 7.180 0.172 2.439 1.00 0.00 H new ATOM 0 HA SER A 11 6.873 2.233 4.385 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.974 1.372 2.327 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.294 2.698 3.429 1.00 0.00 H new ATOM 0 HG SER A 11 8.702 -0.034 4.084 1.00 0.00 H new ATOM 155 N ASN A 12 6.771 3.317 1.309 1.00 0.00 N ATOM 156 CA ASN A 12 6.465 4.551 0.528 1.00 0.00 C ATOM 157 C ASN A 12 4.966 4.849 0.608 1.00 0.00 C ATOM 158 O ASN A 12 4.553 5.951 0.911 1.00 0.00 O ATOM 159 CB ASN A 12 6.866 4.237 -0.918 1.00 0.00 C ATOM 160 CG ASN A 12 8.116 3.354 -0.942 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.054 2.181 -1.510 1.00 0.00 O flip ATOM 162 ND2 ASN A 12 9.154 3.734 -0.440 1.00 0.00 N flip ATOM 0 H ASN A 12 6.854 2.462 0.760 1.00 0.00 H new ATOM 0 HA ASN A 12 6.998 5.421 0.910 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.046 3.732 -1.429 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.056 5.164 -1.459 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.200 4.651 0.003 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.980 3.136 -0.462 1.00 0.00 H new ATOM 169 N PHE A 13 4.152 3.867 0.338 1.00 0.00 N ATOM 170 CA PHE A 13 2.678 4.071 0.395 1.00 0.00 C ATOM 171 C PHE A 13 2.273 4.634 1.764 1.00 0.00 C ATOM 172 O PHE A 13 1.411 5.484 1.868 1.00 0.00 O ATOM 173 CB PHE A 13 2.098 2.664 0.168 1.00 0.00 C ATOM 174 CG PHE A 13 0.964 2.383 1.130 1.00 0.00 C ATOM 175 CD1 PHE A 13 -0.299 2.936 0.901 1.00 0.00 C ATOM 176 CD2 PHE A 13 1.182 1.577 2.254 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.346 2.684 1.795 1.00 0.00 C ATOM 178 CE2 PHE A 13 0.136 1.323 3.148 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.128 1.878 2.918 1.00 0.00 C ATOM 0 H PHE A 13 4.447 2.926 0.079 1.00 0.00 H new ATOM 0 HA PHE A 13 2.314 4.786 -0.343 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.740 2.576 -0.858 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.882 1.918 0.297 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.467 3.558 0.034 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.158 1.151 2.431 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.322 3.111 1.618 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.304 0.700 4.014 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.936 1.684 3.608 1.00 0.00 H new ATOM 189 N ASN A 14 2.881 4.155 2.810 1.00 0.00 N ATOM 190 CA ASN A 14 2.519 4.653 4.168 1.00 0.00 C ATOM 191 C ASN A 14 3.118 6.040 4.386 1.00 0.00 C ATOM 192 O ASN A 14 2.632 6.831 5.170 1.00 0.00 O ATOM 193 CB ASN A 14 3.084 3.613 5.148 1.00 0.00 C ATOM 194 CG ASN A 14 4.534 3.923 5.533 1.00 0.00 C ATOM 195 OD1 ASN A 14 5.234 4.613 4.832 1.00 0.00 O ATOM 196 ND2 ASN A 14 5.018 3.424 6.637 1.00 0.00 N ATOM 0 H ASN A 14 3.611 3.443 2.787 1.00 0.00 H new ATOM 0 HA ASN A 14 1.444 4.763 4.308 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.467 3.587 6.046 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.032 2.622 4.697 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.983 3.618 6.904 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.431 2.840 7.233 1.00 0.00 H new ATOM 203 N VAL A 15 4.164 6.335 3.682 1.00 0.00 N ATOM 204 CA VAL A 15 4.811 7.665 3.810 1.00 0.00 C ATOM 205 C VAL A 15 4.027 8.694 2.982 1.00 0.00 C ATOM 206 O VAL A 15 4.049 9.878 3.252 1.00 0.00 O ATOM 207 CB VAL A 15 6.230 7.436 3.262 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.571 8.438 2.156 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.235 7.580 4.401 1.00 0.00 C ATOM 0 H VAL A 15 4.607 5.705 3.013 1.00 0.00 H new ATOM 0 HA VAL A 15 4.836 8.054 4.828 1.00 0.00 H new ATOM 0 HB VAL A 15 6.276 6.433 2.837 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.580 8.248 1.791 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.862 8.329 1.335 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.514 9.452 2.553 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.243 7.419 4.019 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.163 8.582 4.825 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.017 6.843 5.174 1.00 0.00 H new ATOM 219 N CYS A 16 3.340 8.237 1.972 1.00 0.00 N ATOM 220 CA CYS A 16 2.553 9.165 1.111 1.00 0.00 C ATOM 221 C CYS A 16 1.188 9.451 1.756 1.00 0.00 C ATOM 222 O CYS A 16 0.584 10.480 1.527 1.00 0.00 O ATOM 223 CB CYS A 16 2.411 8.408 -0.216 1.00 0.00 C ATOM 224 SG CYS A 16 0.951 8.978 -1.120 1.00 0.00 S ATOM 0 H CYS A 16 3.289 7.254 1.704 1.00 0.00 H new ATOM 0 HA CYS A 16 3.026 10.137 0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.303 8.558 -0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.332 7.338 -0.024 1.00 0.00 H new ATOM 229 N ARG A 17 0.708 8.551 2.568 1.00 0.00 N ATOM 230 CA ARG A 17 -0.601 8.762 3.242 1.00 0.00 C ATOM 231 C ARG A 17 -0.368 9.418 4.605 1.00 0.00 C ATOM 232 O ARG A 17 -1.276 9.588 5.392 1.00 0.00 O ATOM 233 CB ARG A 17 -1.183 7.357 3.412 1.00 0.00 C ATOM 234 CG ARG A 17 -2.480 7.429 4.219 1.00 0.00 C ATOM 235 CD ARG A 17 -3.176 6.065 4.186 1.00 0.00 C ATOM 236 NE ARG A 17 -4.527 6.304 4.765 1.00 0.00 N ATOM 237 CZ ARG A 17 -4.977 5.530 5.717 1.00 0.00 C ATOM 238 NH1 ARG A 17 -5.420 4.336 5.434 1.00 0.00 N ATOM 239 NH2 ARG A 17 -4.989 5.954 6.951 1.00 0.00 N ATOM 0 H ARG A 17 1.171 7.671 2.795 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.271 9.411 2.678 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.375 6.912 2.436 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.463 6.714 3.919 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.265 7.715 5.249 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.136 8.195 3.806 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.246 5.683 3.168 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.623 5.326 4.767 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.101 7.072 4.418 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.415 4.006 4.469 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.771 3.733 6.178 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.647 6.889 7.172 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.340 5.350 7.694 1.00 0.00 H new ATOM 253 N LEU A 18 0.854 9.787 4.882 1.00 0.00 N ATOM 254 CA LEU A 18 1.173 10.431 6.177 1.00 0.00 C ATOM 255 C LEU A 18 0.437 11.770 6.313 1.00 0.00 C ATOM 256 O LEU A 18 -0.107 12.068 7.357 1.00 0.00 O ATOM 257 CB LEU A 18 2.684 10.644 6.120 1.00 0.00 C ATOM 258 CG LEU A 18 3.345 9.953 7.312 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.830 10.318 7.359 1.00 0.00 C ATOM 260 CD2 LEU A 18 2.669 10.408 8.607 1.00 0.00 C ATOM 0 H LEU A 18 1.650 9.666 4.255 1.00 0.00 H new ATOM 0 HA LEU A 18 0.867 9.830 7.033 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.083 10.244 5.188 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.912 11.710 6.133 1.00 0.00 H new ATOM 0 HG LEU A 18 3.240 8.873 7.206 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.299 9.824 8.210 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.314 9.992 6.438 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.936 11.398 7.462 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.141 9.915 9.457 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.772 11.488 8.711 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.611 10.146 8.577 1.00 0.00 H new ATOM 272 N PRO A 19 0.443 12.542 5.253 1.00 0.00 N ATOM 273 CA PRO A 19 -0.237 13.855 5.284 1.00 0.00 C ATOM 274 C PRO A 19 -1.753 13.680 5.199 1.00 0.00 C ATOM 275 O PRO A 19 -2.461 13.861 6.169 1.00 0.00 O ATOM 276 CB PRO A 19 0.313 14.579 4.058 1.00 0.00 C ATOM 277 CG PRO A 19 0.755 13.499 3.122 1.00 0.00 C ATOM 278 CD PRO A 19 1.069 12.275 3.949 1.00 0.00 C ATOM 0 HA PRO A 19 -0.057 14.408 6.206 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.449 15.209 3.599 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.145 15.230 4.327 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.027 13.279 2.395 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.633 13.816 2.559 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.664 11.372 3.492 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.144 12.128 4.048 1.00 0.00 H new ATOM 286 N GLY A 20 -2.259 13.330 4.054 1.00 0.00 N ATOM 287 CA GLY A 20 -3.728 13.148 3.922 1.00 0.00 C ATOM 288 C GLY A 20 -4.035 12.451 2.601 1.00 0.00 C ATOM 289 O GLY A 20 -5.104 12.604 2.045 1.00 0.00 O ATOM 0 H GLY A 20 -1.720 13.162 3.204 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.109 12.557 4.755 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.230 14.115 3.961 1.00 0.00 H new ATOM 293 N THR A 21 -3.111 11.684 2.088 1.00 0.00 N ATOM 294 CA THR A 21 -3.364 10.992 0.816 1.00 0.00 C ATOM 295 C THR A 21 -4.138 9.709 1.061 1.00 0.00 C ATOM 296 O THR A 21 -3.889 8.992 2.008 1.00 0.00 O ATOM 297 CB THR A 21 -2.000 10.634 0.249 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.135 11.759 0.331 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.170 10.208 -1.210 1.00 0.00 C ATOM 0 H THR A 21 -2.195 11.514 2.503 1.00 0.00 H new ATOM 0 HA THR A 21 -3.942 11.622 0.140 1.00 0.00 H new ATOM 0 HB THR A 21 -1.563 9.816 0.821 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.230 11.460 0.561 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.198 9.948 -1.629 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.830 9.342 -1.262 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.603 11.029 -1.781 1.00 0.00 H new ATOM 307 N PRO A 22 -5.022 9.453 0.164 1.00 0.00 N ATOM 308 CA PRO A 22 -5.825 8.229 0.223 1.00 0.00 C ATOM 309 C PRO A 22 -4.950 7.053 -0.177 1.00 0.00 C ATOM 310 O PRO A 22 -4.420 7.005 -1.268 1.00 0.00 O ATOM 311 CB PRO A 22 -6.928 8.469 -0.796 1.00 0.00 C ATOM 312 CG PRO A 22 -6.363 9.476 -1.749 1.00 0.00 C ATOM 313 CD PRO A 22 -5.348 10.286 -0.980 1.00 0.00 C ATOM 0 HA PRO A 22 -6.229 8.007 1.210 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.197 7.547 -1.310 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.833 8.843 -0.317 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.897 8.982 -2.601 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.150 10.118 -2.144 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.465 10.496 -1.584 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.758 11.247 -0.669 1.00 0.00 H new ATOM 321 N GLU A 23 -4.788 6.123 0.714 1.00 0.00 N ATOM 322 CA GLU A 23 -3.941 4.924 0.432 1.00 0.00 C ATOM 323 C GLU A 23 -4.059 4.511 -1.039 1.00 0.00 C ATOM 324 O GLU A 23 -3.143 3.959 -1.614 1.00 0.00 O ATOM 325 CB GLU A 23 -4.504 3.830 1.340 1.00 0.00 C ATOM 326 CG GLU A 23 -6.028 3.806 1.228 1.00 0.00 C ATOM 327 CD GLU A 23 -6.598 2.815 2.245 1.00 0.00 C ATOM 328 OE1 GLU A 23 -7.755 2.965 2.604 1.00 0.00 O ATOM 329 OE2 GLU A 23 -5.869 1.924 2.648 1.00 0.00 O ATOM 0 H GLU A 23 -5.211 6.137 1.642 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.884 5.115 0.617 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.093 2.861 1.057 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.208 4.012 2.373 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.432 4.802 1.409 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.325 3.519 0.219 1.00 0.00 H new ATOM 336 N ALA A 24 -5.176 4.787 -1.656 1.00 0.00 N ATOM 337 CA ALA A 24 -5.343 4.424 -3.087 1.00 0.00 C ATOM 338 C ALA A 24 -4.288 5.145 -3.932 1.00 0.00 C ATOM 339 O ALA A 24 -3.681 4.564 -4.808 1.00 0.00 O ATOM 340 CB ALA A 24 -6.749 4.899 -3.457 1.00 0.00 C ATOM 0 H ALA A 24 -5.979 5.248 -1.228 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.220 3.356 -3.264 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.948 4.666 -4.503 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.481 4.394 -2.827 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.821 5.976 -3.305 1.00 0.00 H new ATOM 346 N LEU A 25 -4.060 6.408 -3.673 1.00 0.00 N ATOM 347 CA LEU A 25 -3.041 7.153 -4.465 1.00 0.00 C ATOM 348 C LEU A 25 -1.629 6.724 -4.055 1.00 0.00 C ATOM 349 O LEU A 25 -0.737 6.627 -4.873 1.00 0.00 O ATOM 350 CB LEU A 25 -3.273 8.626 -4.125 1.00 0.00 C ATOM 351 CG LEU A 25 -3.200 9.458 -5.405 1.00 0.00 C ATOM 352 CD1 LEU A 25 -4.328 10.490 -5.411 1.00 0.00 C ATOM 353 CD2 LEU A 25 -1.850 10.180 -5.468 1.00 0.00 C ATOM 0 H LEU A 25 -4.534 6.951 -2.951 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.131 6.961 -5.534 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.246 8.753 -3.650 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.524 8.969 -3.412 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.304 8.802 -6.269 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.274 11.082 -6.324 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.289 9.978 -5.366 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.226 11.146 -4.547 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.797 10.774 -6.381 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.747 10.835 -4.603 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.044 9.446 -5.466 1.00 0.00 H new ATOM 365 N CYS A 26 -1.417 6.472 -2.791 1.00 0.00 N ATOM 366 CA CYS A 26 -0.060 6.055 -2.333 1.00 0.00 C ATOM 367 C CYS A 26 0.235 4.617 -2.768 1.00 0.00 C ATOM 368 O CYS A 26 1.377 4.206 -2.841 1.00 0.00 O ATOM 369 CB CYS A 26 -0.104 6.167 -0.809 1.00 0.00 C ATOM 370 SG CYS A 26 -0.547 7.860 -0.355 1.00 0.00 S ATOM 0 H CYS A 26 -2.123 6.537 -2.057 1.00 0.00 H new ATOM 0 HA CYS A 26 0.728 6.674 -2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.831 5.465 -0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.865 5.905 -0.384 1.00 0.00 H new ATOM 375 N ALA A 27 -0.777 3.853 -3.074 1.00 0.00 N ATOM 376 CA ALA A 27 -0.539 2.450 -3.522 1.00 0.00 C ATOM 377 C ALA A 27 -0.591 2.386 -5.040 1.00 0.00 C ATOM 378 O ALA A 27 -0.101 1.470 -5.667 1.00 0.00 O ATOM 379 CB ALA A 27 -1.665 1.627 -2.896 1.00 0.00 C ATOM 0 H ALA A 27 -1.756 4.137 -3.034 1.00 0.00 H new ATOM 0 HA ALA A 27 0.437 2.072 -3.219 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.554 0.581 -3.183 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.618 1.712 -1.810 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.627 2.000 -3.248 1.00 0.00 H new ATOM 385 N THR A 28 -1.165 3.379 -5.623 1.00 0.00 N ATOM 386 CA THR A 28 -1.259 3.441 -7.106 1.00 0.00 C ATOM 387 C THR A 28 0.043 4.023 -7.657 1.00 0.00 C ATOM 388 O THR A 28 0.432 3.769 -8.780 1.00 0.00 O ATOM 389 CB THR A 28 -2.449 4.374 -7.372 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.625 3.598 -7.551 1.00 0.00 O ATOM 391 CG2 THR A 28 -2.204 5.218 -8.626 1.00 0.00 C ATOM 0 H THR A 28 -1.584 4.170 -5.134 1.00 0.00 H new ATOM 0 HA THR A 28 -1.402 2.471 -7.581 1.00 0.00 H new ATOM 0 HB THR A 28 -2.567 5.041 -6.518 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.124 3.562 -6.709 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.059 5.872 -8.797 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.307 5.822 -8.489 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.072 4.562 -9.486 1.00 0.00 H new ATOM 399 N TYR A 29 0.712 4.809 -6.864 1.00 0.00 N ATOM 400 CA TYR A 29 1.979 5.426 -7.305 1.00 0.00 C ATOM 401 C TYR A 29 3.154 4.525 -6.927 1.00 0.00 C ATOM 402 O TYR A 29 4.062 4.307 -7.703 1.00 0.00 O ATOM 403 CB TYR A 29 2.024 6.728 -6.520 1.00 0.00 C ATOM 404 CG TYR A 29 1.761 7.885 -7.446 1.00 0.00 C ATOM 405 CD1 TYR A 29 2.783 8.371 -8.265 1.00 0.00 C ATOM 406 CD2 TYR A 29 0.490 8.468 -7.487 1.00 0.00 C ATOM 407 CE1 TYR A 29 2.535 9.446 -9.127 1.00 0.00 C ATOM 408 CE2 TYR A 29 0.241 9.543 -8.348 1.00 0.00 C ATOM 409 CZ TYR A 29 1.265 10.032 -9.168 1.00 0.00 C ATOM 410 OH TYR A 29 1.020 11.093 -10.018 1.00 0.00 O ATOM 0 H TYR A 29 0.425 5.050 -5.915 1.00 0.00 H new ATOM 0 HA TYR A 29 2.039 5.580 -8.382 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.280 6.710 -5.724 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.998 6.844 -6.044 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.763 7.918 -8.233 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.299 8.089 -6.854 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.324 9.823 -9.761 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.740 9.995 -8.380 1.00 0.00 H new ATOM 0 HH TYR A 29 0.088 11.380 -9.923 1.00 0.00 H new ATOM 420 N THR A 30 3.136 4.005 -5.731 1.00 0.00 N ATOM 421 CA THR A 30 4.249 3.117 -5.287 1.00 0.00 C ATOM 422 C THR A 30 4.045 1.694 -5.823 1.00 0.00 C ATOM 423 O THR A 30 4.927 0.862 -5.748 1.00 0.00 O ATOM 424 CB THR A 30 4.207 3.156 -3.755 1.00 0.00 C ATOM 425 OG1 THR A 30 5.510 2.915 -3.248 1.00 0.00 O ATOM 426 CG2 THR A 30 3.252 2.091 -3.221 1.00 0.00 C ATOM 0 H THR A 30 2.400 4.156 -5.042 1.00 0.00 H new ATOM 0 HA THR A 30 5.218 3.445 -5.663 1.00 0.00 H new ATOM 0 HB THR A 30 3.855 4.136 -3.434 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.932 2.193 -3.759 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.234 2.132 -2.132 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.250 2.274 -3.608 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.590 1.106 -3.541 1.00 0.00 H new ATOM 434 N GLY A 31 2.893 1.413 -6.370 1.00 0.00 N ATOM 435 CA GLY A 31 2.644 0.047 -6.915 1.00 0.00 C ATOM 436 C GLY A 31 1.765 -0.752 -5.951 1.00 0.00 C ATOM 437 O GLY A 31 0.890 -1.487 -6.364 1.00 0.00 O ATOM 0 H GLY A 31 2.116 2.067 -6.463 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.158 0.118 -7.888 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.591 -0.470 -7.069 1.00 0.00 H new ATOM 441 N CYS A 32 1.992 -0.620 -4.672 1.00 0.00 N ATOM 442 CA CYS A 32 1.171 -1.379 -3.680 1.00 0.00 C ATOM 443 C CYS A 32 -0.301 -1.401 -4.102 1.00 0.00 C ATOM 444 O CYS A 32 -0.741 -0.597 -4.896 1.00 0.00 O ATOM 445 CB CYS A 32 1.335 -0.617 -2.365 1.00 0.00 C ATOM 446 SG CYS A 32 2.955 -0.990 -1.650 1.00 0.00 S ATOM 0 H CYS A 32 2.711 -0.019 -4.269 1.00 0.00 H new ATOM 0 HA CYS A 32 1.490 -2.418 -3.597 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.240 0.455 -2.539 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.545 -0.898 -1.669 1.00 0.00 H new ATOM 451 N ILE A 33 -1.068 -2.312 -3.576 1.00 0.00 N ATOM 452 CA ILE A 33 -2.510 -2.372 -3.947 1.00 0.00 C ATOM 453 C ILE A 33 -3.370 -2.380 -2.682 1.00 0.00 C ATOM 454 O ILE A 33 -2.905 -2.706 -1.608 1.00 0.00 O ATOM 455 CB ILE A 33 -2.671 -3.678 -4.723 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.373 -4.859 -3.797 1.00 0.00 C ATOM 457 CG2 ILE A 33 -1.697 -3.697 -5.903 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.169 -6.082 -4.258 1.00 0.00 C ATOM 0 H ILE A 33 -0.761 -3.017 -2.906 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.824 -1.514 -4.541 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.692 -3.755 -5.096 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.306 -5.082 -3.806 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.637 -4.606 -2.770 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.813 -4.629 -6.456 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.908 -2.855 -6.563 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.675 -3.620 -5.532 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.957 -6.924 -3.599 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.235 -5.856 -4.226 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.883 -6.339 -5.278 1.00 0.00 H new ATOM 470 N ILE A 34 -4.617 -2.011 -2.791 1.00 0.00 N ATOM 471 CA ILE A 34 -5.487 -1.989 -1.583 1.00 0.00 C ATOM 472 C ILE A 34 -6.867 -2.570 -1.899 1.00 0.00 C ATOM 473 O ILE A 34 -7.433 -2.321 -2.945 1.00 0.00 O ATOM 474 CB ILE A 34 -5.602 -0.511 -1.213 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.200 0.074 -1.026 1.00 0.00 C ATOM 476 CG2 ILE A 34 -6.392 -0.367 0.089 1.00 0.00 C ATOM 477 CD1 ILE A 34 -4.286 1.599 -0.947 1.00 0.00 C ATOM 0 H ILE A 34 -5.068 -1.725 -3.660 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.076 -2.589 -0.771 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.119 0.024 -2.010 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.748 -0.322 -0.117 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.558 -0.222 -1.856 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.473 0.688 0.351 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.390 -0.786 -0.043 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.877 -0.901 0.888 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.287 2.013 -0.814 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.720 1.987 -1.868 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.913 1.885 -0.102 1.00 0.00 H new ATOM 489 N ILE A 35 -7.413 -3.339 -0.998 1.00 0.00 N ATOM 490 CA ILE A 35 -8.762 -3.928 -1.238 1.00 0.00 C ATOM 491 C ILE A 35 -9.520 -4.047 0.087 1.00 0.00 C ATOM 492 O ILE A 35 -8.962 -4.441 1.091 1.00 0.00 O ATOM 493 CB ILE A 35 -8.509 -5.312 -1.862 1.00 0.00 C ATOM 494 CG1 ILE A 35 -8.204 -6.347 -0.770 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.326 -5.234 -2.832 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.838 -6.063 -0.142 1.00 0.00 C ATOM 0 H ILE A 35 -6.984 -3.585 -0.106 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.371 -3.310 -1.897 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.406 -5.619 -2.400 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.978 -6.317 -0.004 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.215 -7.350 -1.196 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.150 -6.216 -3.271 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.550 -4.518 -3.622 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.434 -4.913 -2.293 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.632 -6.803 0.631 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.066 -6.116 -0.910 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.841 -5.067 0.301 1.00 0.00 H new ATOM 508 N PRO A 36 -10.774 -3.692 0.043 1.00 0.00 N ATOM 509 CA PRO A 36 -11.623 -3.751 1.257 1.00 0.00 C ATOM 510 C PRO A 36 -11.948 -5.203 1.615 1.00 0.00 C ATOM 511 O PRO A 36 -13.082 -5.632 1.546 1.00 0.00 O ATOM 512 CB PRO A 36 -12.884 -2.992 0.849 1.00 0.00 C ATOM 513 CG PRO A 36 -12.936 -3.096 -0.641 1.00 0.00 C ATOM 514 CD PRO A 36 -11.513 -3.212 -1.128 1.00 0.00 C ATOM 0 HA PRO A 36 -11.142 -3.325 2.138 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.772 -3.429 1.306 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.839 -1.951 1.170 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.519 -3.965 -0.946 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.420 -2.219 -1.072 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.433 -3.908 -1.963 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.131 -2.252 -1.475 1.00 0.00 H new ATOM 522 N GLY A 37 -10.958 -5.965 1.996 1.00 0.00 N ATOM 523 CA GLY A 37 -11.212 -7.385 2.357 1.00 0.00 C ATOM 524 C GLY A 37 -9.969 -7.976 3.019 1.00 0.00 C ATOM 525 O GLY A 37 -9.308 -7.340 3.817 1.00 0.00 O ATOM 0 H GLY A 37 -9.986 -5.664 2.072 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -12.063 -7.452 3.034 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.468 -7.957 1.465 1.00 0.00 H new ATOM 529 N ALA A 38 -9.655 -9.193 2.692 1.00 0.00 N ATOM 530 CA ALA A 38 -8.462 -9.854 3.294 1.00 0.00 C ATOM 531 C ALA A 38 -8.075 -11.081 2.470 1.00 0.00 C ATOM 532 O ALA A 38 -7.459 -12.007 2.959 1.00 0.00 O ATOM 533 CB ALA A 38 -8.914 -10.273 4.687 1.00 0.00 C ATOM 0 H ALA A 38 -10.176 -9.766 2.028 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.591 -9.199 3.324 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.092 -10.770 5.202 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.216 -9.391 5.252 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.758 -10.958 4.605 1.00 0.00 H new ATOM 539 N THR A 39 -8.442 -11.091 1.224 1.00 0.00 N ATOM 540 CA THR A 39 -8.111 -12.255 0.352 1.00 0.00 C ATOM 541 C THR A 39 -6.775 -12.030 -0.353 1.00 0.00 C ATOM 542 O THR A 39 -6.402 -12.747 -1.261 1.00 0.00 O ATOM 543 CB THR A 39 -9.271 -12.334 -0.640 1.00 0.00 C ATOM 544 OG1 THR A 39 -9.473 -13.688 -1.027 1.00 0.00 O ATOM 545 CG2 THR A 39 -8.977 -11.482 -1.875 1.00 0.00 C ATOM 0 H THR A 39 -8.960 -10.341 0.766 1.00 0.00 H new ATOM 0 HA THR A 39 -7.998 -13.184 0.910 1.00 0.00 H new ATOM 0 HB THR A 39 -10.172 -11.952 -0.160 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.218 -13.739 -1.662 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.813 -11.550 -2.571 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.837 -10.443 -1.576 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.071 -11.845 -2.360 1.00 0.00 H new ATOM 553 N CYS A 40 -6.062 -11.037 0.067 1.00 0.00 N ATOM 554 CA CYS A 40 -4.741 -10.740 -0.560 1.00 0.00 C ATOM 555 C CYS A 40 -3.888 -12.009 -0.612 1.00 0.00 C ATOM 556 O CYS A 40 -4.032 -12.886 0.215 1.00 0.00 O ATOM 557 CB CYS A 40 -4.094 -9.693 0.348 1.00 0.00 C ATOM 558 SG CYS A 40 -4.080 -8.092 -0.498 1.00 0.00 S ATOM 0 H CYS A 40 -6.332 -10.408 0.823 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.841 -10.381 -1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.646 -9.617 1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.077 -9.993 0.600 1.00 0.00 H new ATOM 563 N PRO A 41 -3.027 -12.064 -1.592 1.00 0.00 N ATOM 564 CA PRO A 41 -2.140 -13.242 -1.759 1.00 0.00 C ATOM 565 C PRO A 41 -1.069 -13.266 -0.664 1.00 0.00 C ATOM 566 O PRO A 41 -1.103 -12.489 0.269 1.00 0.00 O ATOM 567 CB PRO A 41 -1.512 -13.026 -3.133 1.00 0.00 C ATOM 568 CG PRO A 41 -1.580 -11.550 -3.361 1.00 0.00 C ATOM 569 CD PRO A 41 -2.796 -11.047 -2.624 1.00 0.00 C ATOM 0 HA PRO A 41 -2.670 -14.192 -1.684 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.482 -13.382 -3.157 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.055 -13.570 -3.905 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.677 -11.061 -2.995 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.654 -11.327 -4.425 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.620 -10.065 -2.185 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.654 -10.950 -3.289 1.00 0.00 H new ATOM 577 N GLY A 42 -0.121 -14.157 -0.771 1.00 0.00 N ATOM 578 CA GLY A 42 0.949 -14.234 0.265 1.00 0.00 C ATOM 579 C GLY A 42 2.232 -13.595 -0.269 1.00 0.00 C ATOM 580 O GLY A 42 3.295 -13.746 0.302 1.00 0.00 O ATOM 0 H GLY A 42 -0.041 -14.834 -1.530 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.627 -13.723 1.172 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.134 -15.274 0.534 1.00 0.00 H new ATOM 584 N ASP A 43 2.144 -12.878 -1.356 1.00 0.00 N ATOM 585 CA ASP A 43 3.362 -12.228 -1.919 1.00 0.00 C ATOM 586 C ASP A 43 3.207 -10.708 -1.872 1.00 0.00 C ATOM 587 O ASP A 43 4.171 -9.971 -1.919 1.00 0.00 O ATOM 588 CB ASP A 43 3.447 -12.722 -3.364 1.00 0.00 C ATOM 589 CG ASP A 43 2.074 -12.599 -4.027 1.00 0.00 C ATOM 590 OD1 ASP A 43 1.685 -13.528 -4.715 1.00 0.00 O ATOM 591 OD2 ASP A 43 1.434 -11.578 -3.834 1.00 0.00 O ATOM 0 H ASP A 43 1.283 -12.714 -1.878 1.00 0.00 H new ATOM 0 HA ASP A 43 4.264 -12.474 -1.358 1.00 0.00 H new ATOM 0 HB2 ASP A 43 4.183 -12.138 -3.916 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.782 -13.759 -3.386 1.00 0.00 H new ATOM 596 N TYR A 44 1.996 -10.237 -1.770 1.00 0.00 N ATOM 597 CA TYR A 44 1.769 -8.768 -1.705 1.00 0.00 C ATOM 598 C TYR A 44 1.175 -8.397 -0.347 1.00 0.00 C ATOM 599 O TYR A 44 0.829 -7.260 -0.099 1.00 0.00 O ATOM 600 CB TYR A 44 0.774 -8.472 -2.825 1.00 0.00 C ATOM 601 CG TYR A 44 1.351 -8.924 -4.144 1.00 0.00 C ATOM 602 CD1 TYR A 44 0.500 -9.361 -5.165 1.00 0.00 C ATOM 603 CD2 TYR A 44 2.737 -8.902 -4.348 1.00 0.00 C ATOM 604 CE1 TYR A 44 1.034 -9.777 -6.391 1.00 0.00 C ATOM 605 CE2 TYR A 44 3.271 -9.319 -5.573 1.00 0.00 C ATOM 606 CZ TYR A 44 2.419 -9.756 -6.594 1.00 0.00 C ATOM 607 OH TYR A 44 2.948 -10.167 -7.802 1.00 0.00 O ATOM 0 H TYR A 44 1.152 -10.808 -1.729 1.00 0.00 H new ATOM 0 HA TYR A 44 2.690 -8.197 -1.821 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.168 -8.985 -2.633 1.00 0.00 H new ATOM 0 HB3 TYR A 44 0.555 -7.405 -2.858 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.568 -9.378 -5.008 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.393 -8.563 -3.560 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.378 -10.114 -7.180 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.339 -9.304 -5.730 1.00 0.00 H new ATOM 0 HH TYR A 44 3.924 -10.088 -7.775 1.00 0.00 H new ATOM 617 N ALA A 45 1.053 -9.351 0.536 1.00 0.00 N ATOM 618 CA ALA A 45 0.480 -9.051 1.880 1.00 0.00 C ATOM 619 C ALA A 45 1.586 -8.603 2.837 1.00 0.00 C ATOM 620 O ALA A 45 1.535 -8.855 4.024 1.00 0.00 O ATOM 621 CB ALA A 45 -0.135 -10.369 2.352 1.00 0.00 C ATOM 0 H ALA A 45 1.324 -10.323 0.386 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.256 -8.247 1.845 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.579 -10.231 3.338 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.905 -10.684 1.648 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.640 -11.133 2.407 1.00 0.00 H new ATOM 627 N ASN A 46 2.585 -7.938 2.329 1.00 0.00 N ATOM 628 CA ASN A 46 3.694 -7.473 3.206 1.00 0.00 C ATOM 629 C ASN A 46 3.454 -6.022 3.633 1.00 0.00 C ATOM 630 O ASN A 46 4.229 -5.526 4.434 1.00 0.00 O ATOM 631 CB ASN A 46 4.948 -7.577 2.339 1.00 0.00 C ATOM 632 CG ASN A 46 6.152 -7.906 3.221 1.00 0.00 C ATOM 633 OD1 ASN A 46 7.121 -7.172 3.245 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.135 -8.986 3.950 1.00 0.00 N ATOM 635 OXT ASN A 46 2.499 -5.434 3.153 1.00 0.00 O ATOM 0 H ASN A 46 2.681 -7.696 1.343 1.00 0.00 H new ATOM 0 HA ASN A 46 3.778 -8.063 4.119 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.816 -8.350 1.582 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.116 -6.639 1.811 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.934 -9.215 4.541 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.322 -9.602 3.930 1.00 0.00 H new