USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 165 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 14 SER OG : rot 140:sc= 0.936 USER MOD Set 1.2: A 20 ASN :FLIP amide:sc= -0.739 F(o=-0.46,f=0.2) USER MOD Single : A 1 THR N :NH3+ 155:sc= 0.111 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0456 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -60:sc= 0.949 USER MOD Single : A 16 LYS NZ :NH3+ -173:sc= 1.16 (180deg=1.06) USER MOD Single : A 25 ASN : amide:sc= -0.327 K(o=-0.33,f=-0.95) USER MOD Single : A 31 THR OG1 : rot -47:sc= 0.734 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.055 -7.470 7.053 1.00 0.00 N ATOM 2 CA THR A 1 -9.179 -6.616 6.705 1.00 0.00 C ATOM 3 C THR A 1 -9.502 -6.846 5.223 1.00 0.00 C ATOM 4 O THR A 1 -8.568 -6.900 4.422 1.00 0.00 O ATOM 5 CB THR A 1 -8.787 -5.155 6.972 1.00 0.00 C ATOM 6 OG1 THR A 1 -8.344 -5.041 8.309 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.948 -4.177 6.769 1.00 0.00 C ATOM 0 H1 THR A 1 -7.548 -7.063 7.865 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.403 -8.418 7.302 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.408 -7.541 6.242 1.00 0.00 H new ATOM 0 HA THR A 1 -10.062 -6.847 7.302 1.00 0.00 H new ATOM 0 HB THR A 1 -8.006 -4.896 6.258 1.00 0.00 H new ATOM 0 HG1 THR A 1 -8.089 -4.112 8.491 1.00 0.00 H new ATOM 0 HG21 THR A 1 -9.608 -3.162 6.973 1.00 0.00 H new ATOM 0 HG22 THR A 1 -10.302 -4.242 5.740 1.00 0.00 H new ATOM 0 HG23 THR A 1 -10.761 -4.431 7.449 1.00 0.00 H new ATOM 15 N PRO A 2 -10.778 -6.986 4.826 1.00 0.00 N ATOM 16 CA PRO A 2 -11.156 -7.226 3.437 1.00 0.00 C ATOM 17 C PRO A 2 -11.084 -5.926 2.622 1.00 0.00 C ATOM 18 O PRO A 2 -12.066 -5.498 2.022 1.00 0.00 O ATOM 19 CB PRO A 2 -12.572 -7.810 3.519 1.00 0.00 C ATOM 20 CG PRO A 2 -13.153 -7.107 4.745 1.00 0.00 C ATOM 21 CD PRO A 2 -11.950 -7.027 5.687 1.00 0.00 C ATOM 0 HA PRO A 2 -10.484 -7.912 2.920 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -13.150 -7.599 2.619 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -12.557 -8.893 3.642 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -13.541 -6.119 4.499 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -13.975 -7.672 5.185 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -12.004 -6.139 6.317 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.916 -7.889 6.353 1.00 0.00 H new ATOM 26 N PHE A 3 -9.908 -5.293 2.605 1.00 0.00 N ATOM 27 CA PHE A 3 -9.616 -4.075 1.866 1.00 0.00 C ATOM 28 C PHE A 3 -8.108 -3.862 1.960 1.00 0.00 C ATOM 29 O PHE A 3 -7.602 -3.557 3.039 1.00 0.00 O ATOM 30 CB PHE A 3 -10.375 -2.878 2.452 1.00 0.00 C ATOM 31 CG PHE A 3 -10.148 -1.597 1.675 1.00 0.00 C ATOM 32 CD1 PHE A 3 -10.833 -1.385 0.463 1.00 0.00 C ATOM 33 CD2 PHE A 3 -9.221 -0.643 2.130 1.00 0.00 C ATOM 34 CE1 PHE A 3 -10.610 -0.213 -0.276 1.00 0.00 C ATOM 35 CE2 PHE A 3 -9.010 0.538 1.397 1.00 0.00 C ATOM 36 CZ PHE A 3 -9.704 0.755 0.194 1.00 0.00 C ATOM 0 H PHE A 3 -9.103 -5.635 3.130 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.935 -4.165 0.828 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -11.441 -3.103 2.468 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.065 -2.729 3.486 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -11.531 -2.126 0.102 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.671 -0.817 3.043 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -11.135 -0.054 -1.207 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.313 1.280 1.759 1.00 0.00 H new ATOM 0 HZ PHE A 3 -9.542 1.663 -0.368 1.00 0.00 H new ATOM 45 N ALA A 4 -7.385 -4.088 0.860 1.00 0.00 N ATOM 46 CA ALA A 4 -5.934 -4.142 0.866 1.00 0.00 C ATOM 47 C ALA A 4 -5.400 -3.660 -0.483 1.00 0.00 C ATOM 48 O ALA A 4 -5.295 -4.429 -1.436 1.00 0.00 O ATOM 49 CB ALA A 4 -5.496 -5.572 1.209 1.00 0.00 C ATOM 0 H ALA A 4 -7.798 -4.238 -0.060 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.517 -3.479 1.624 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.407 -5.627 1.217 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.880 -5.844 2.192 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.889 -6.262 0.462 1.00 0.00 H new ATOM 55 N ILE A 5 -5.087 -2.366 -0.572 1.00 0.00 N ATOM 56 CA ILE A 5 -4.572 -1.744 -1.786 1.00 0.00 C ATOM 57 C ILE A 5 -3.147 -2.248 -2.026 1.00 0.00 C ATOM 58 O ILE A 5 -2.277 -2.003 -1.194 1.00 0.00 O ATOM 59 CB ILE A 5 -4.584 -0.214 -1.618 1.00 0.00 C ATOM 60 CG1 ILE A 5 -5.999 0.335 -1.358 1.00 0.00 C ATOM 61 CG2 ILE A 5 -3.993 0.457 -2.865 1.00 0.00 C ATOM 62 CD1 ILE A 5 -5.958 1.443 -0.301 1.00 0.00 C ATOM 0 H ILE A 5 -5.186 -1.716 0.208 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.194 -2.004 -2.643 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.974 0.018 -0.745 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.421 0.724 -2.285 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.653 -0.471 -1.024 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.006 1.539 -2.736 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.966 0.121 -3.007 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.587 0.188 -3.739 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.966 1.820 -0.129 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.557 1.043 0.630 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.322 2.256 -0.651 1.00 0.00 H new ATOM 73 N LYS A 6 -2.907 -2.955 -3.136 1.00 0.00 N ATOM 74 CA LYS A 6 -1.598 -3.521 -3.459 1.00 0.00 C ATOM 75 C LYS A 6 -0.517 -2.438 -3.563 1.00 0.00 C ATOM 76 O LYS A 6 -0.799 -1.308 -3.957 1.00 0.00 O ATOM 77 CB LYS A 6 -1.677 -4.336 -4.754 1.00 0.00 C ATOM 78 CG LYS A 6 -2.527 -5.602 -4.564 1.00 0.00 C ATOM 79 CD LYS A 6 -2.689 -6.400 -5.868 1.00 0.00 C ATOM 80 CE LYS A 6 -1.349 -6.958 -6.378 1.00 0.00 C ATOM 81 NZ LYS A 6 -1.523 -7.849 -7.545 1.00 0.00 N ATOM 0 H LYS A 6 -3.621 -3.150 -3.838 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.312 -4.184 -2.642 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.106 -3.723 -5.547 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.673 -4.614 -5.074 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.065 -6.237 -3.808 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.511 -5.323 -4.188 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.385 -7.223 -5.704 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.128 -5.759 -6.632 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.693 -6.131 -6.649 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.856 -7.506 -5.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.595 -8.201 -7.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.128 -8.653 -7.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.969 -7.321 -8.322 1.00 0.00 H new ATOM 91 N CYS A 7 0.719 -2.798 -3.202 1.00 0.00 N ATOM 92 CA CYS A 7 1.856 -1.890 -3.104 1.00 0.00 C ATOM 93 C CYS A 7 3.128 -2.718 -3.193 1.00 0.00 C ATOM 94 O CYS A 7 3.351 -3.567 -2.332 1.00 0.00 O ATOM 95 CB CYS A 7 1.773 -1.192 -1.749 1.00 0.00 C ATOM 96 SG CYS A 7 2.978 0.088 -1.335 1.00 0.00 S ATOM 0 H CYS A 7 0.958 -3.760 -2.963 1.00 0.00 H new ATOM 0 HA CYS A 7 1.853 -1.147 -3.901 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.782 -0.745 -1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.837 -1.962 -0.980 1.00 0.00 H new ATOM 100 N ALA A 8 3.943 -2.514 -4.229 1.00 0.00 N ATOM 101 CA ALA A 8 5.235 -3.171 -4.361 1.00 0.00 C ATOM 102 C ALA A 8 6.330 -2.248 -3.830 1.00 0.00 C ATOM 103 O ALA A 8 7.303 -2.711 -3.241 1.00 0.00 O ATOM 104 CB ALA A 8 5.480 -3.524 -5.830 1.00 0.00 C ATOM 0 H ALA A 8 3.720 -1.885 -5.001 1.00 0.00 H new ATOM 0 HA ALA A 8 5.247 -4.092 -3.779 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.448 -4.016 -5.929 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.694 -4.194 -6.179 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.473 -2.613 -6.429 1.00 0.00 H new ATOM 110 N THR A 9 6.172 -0.945 -4.070 1.00 0.00 N ATOM 111 CA THR A 9 7.181 0.075 -3.852 1.00 0.00 C ATOM 112 C THR A 9 6.617 1.228 -3.024 1.00 0.00 C ATOM 113 O THR A 9 5.421 1.516 -3.072 1.00 0.00 O ATOM 114 CB THR A 9 7.627 0.595 -5.224 1.00 0.00 C ATOM 115 OG1 THR A 9 6.509 1.056 -5.964 1.00 0.00 O ATOM 116 CG2 THR A 9 8.351 -0.485 -6.032 1.00 0.00 C ATOM 0 H THR A 9 5.300 -0.564 -4.436 1.00 0.00 H new ATOM 0 HA THR A 9 8.022 -0.350 -3.305 1.00 0.00 H new ATOM 0 HB THR A 9 8.320 1.417 -5.047 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.873 0.321 -6.087 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.651 -0.077 -6.997 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.235 -0.816 -5.487 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.683 -1.332 -6.188 1.00 0.00 H new ATOM 124 N ASP A 10 7.505 1.938 -2.326 1.00 0.00 N ATOM 125 CA ASP A 10 7.304 3.313 -1.879 1.00 0.00 C ATOM 126 C ASP A 10 6.492 4.105 -2.912 1.00 0.00 C ATOM 127 O ASP A 10 5.425 4.623 -2.589 1.00 0.00 O ATOM 128 CB ASP A 10 8.688 3.945 -1.651 1.00 0.00 C ATOM 129 CG ASP A 10 9.626 3.590 -2.794 1.00 0.00 C ATOM 130 OD1 ASP A 10 9.637 4.357 -3.779 1.00 0.00 O ATOM 131 OD2 ASP A 10 10.150 2.457 -2.742 1.00 0.00 O ATOM 0 H ASP A 10 8.410 1.559 -2.049 1.00 0.00 H new ATOM 0 HA ASP A 10 6.736 3.330 -0.949 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.592 5.028 -1.573 1.00 0.00 H new ATOM 0 HB3 ASP A 10 9.105 3.593 -0.707 1.00 0.00 H new ATOM 135 N ALA A 11 6.973 4.169 -4.158 1.00 0.00 N ATOM 136 CA ALA A 11 6.293 4.773 -5.296 1.00 0.00 C ATOM 137 C ALA A 11 4.798 4.437 -5.367 1.00 0.00 C ATOM 138 O ALA A 11 4.003 5.324 -5.663 1.00 0.00 O ATOM 139 CB ALA A 11 7.014 4.406 -6.594 1.00 0.00 C ATOM 0 H ALA A 11 7.885 3.784 -4.406 1.00 0.00 H new ATOM 0 HA ALA A 11 6.338 5.853 -5.155 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.498 4.862 -7.439 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.040 4.771 -6.556 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.018 3.323 -6.714 1.00 0.00 H new ATOM 145 N ASP A 12 4.384 3.190 -5.109 1.00 0.00 N ATOM 146 CA ASP A 12 2.970 2.827 -5.181 1.00 0.00 C ATOM 147 C ASP A 12 2.155 3.594 -4.144 1.00 0.00 C ATOM 148 O ASP A 12 1.111 4.169 -4.468 1.00 0.00 O ATOM 149 CB ASP A 12 2.761 1.319 -5.008 1.00 0.00 C ATOM 150 CG ASP A 12 3.374 0.521 -6.138 1.00 0.00 C ATOM 151 OD1 ASP A 12 2.968 0.786 -7.291 1.00 0.00 O ATOM 152 OD2 ASP A 12 4.225 -0.343 -5.825 1.00 0.00 O ATOM 0 H ASP A 12 5.005 2.423 -4.851 1.00 0.00 H new ATOM 0 HA ASP A 12 2.619 3.102 -6.176 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.198 1.000 -4.062 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.693 1.106 -4.953 1.00 0.00 H new ATOM 156 N CYS A 13 2.626 3.612 -2.893 1.00 0.00 N ATOM 157 CA CYS A 13 1.998 4.448 -1.881 1.00 0.00 C ATOM 158 C CYS A 13 2.049 5.897 -2.345 1.00 0.00 C ATOM 159 O CYS A 13 1.007 6.538 -2.431 1.00 0.00 O ATOM 160 CB CYS A 13 2.657 4.325 -0.503 1.00 0.00 C ATOM 161 SG CYS A 13 2.123 2.984 0.587 1.00 0.00 S ATOM 0 H CYS A 13 3.424 3.067 -2.567 1.00 0.00 H new ATOM 0 HA CYS A 13 0.969 4.107 -1.765 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.731 4.221 -0.656 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.500 5.265 0.026 1.00 0.00 H new ATOM 165 N SER A 14 3.247 6.387 -2.678 1.00 0.00 N ATOM 166 CA SER A 14 3.551 7.745 -3.133 1.00 0.00 C ATOM 167 C SER A 14 3.044 7.993 -4.561 1.00 0.00 C ATOM 168 O SER A 14 3.791 8.442 -5.430 1.00 0.00 O ATOM 169 CB SER A 14 5.070 7.943 -3.041 1.00 0.00 C ATOM 170 OG SER A 14 5.459 9.243 -3.449 1.00 0.00 O ATOM 0 H SER A 14 4.084 5.806 -2.634 1.00 0.00 H new ATOM 0 HA SER A 14 3.038 8.468 -2.498 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.397 7.771 -2.015 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.571 7.202 -3.664 1.00 0.00 H new ATOM 0 HG SER A 14 6.170 9.572 -2.860 1.00 0.00 H new ATOM 175 N ARG A 15 1.759 7.725 -4.772 1.00 0.00 N ATOM 176 CA ARG A 15 1.047 7.722 -6.036 1.00 0.00 C ATOM 177 C ARG A 15 -0.427 7.528 -5.686 1.00 0.00 C ATOM 178 O ARG A 15 -1.275 8.290 -6.140 1.00 0.00 O ATOM 179 CB ARG A 15 1.593 6.609 -6.946 1.00 0.00 C ATOM 180 CG ARG A 15 0.849 6.479 -8.277 1.00 0.00 C ATOM 181 CD ARG A 15 1.540 5.442 -9.181 1.00 0.00 C ATOM 182 NE ARG A 15 1.593 4.090 -8.585 1.00 0.00 N ATOM 183 CZ ARG A 15 0.572 3.220 -8.535 1.00 0.00 C ATOM 184 NH1 ARG A 15 -0.638 3.598 -8.958 1.00 0.00 N ATOM 185 NH2 ARG A 15 0.752 1.978 -8.078 1.00 0.00 N ATOM 0 H ARG A 15 1.142 7.485 -3.996 1.00 0.00 H new ATOM 0 HA ARG A 15 1.177 8.650 -6.592 1.00 0.00 H new ATOM 0 HB2 ARG A 15 2.647 6.801 -7.147 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.538 5.659 -6.415 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.184 6.182 -8.096 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.819 7.446 -8.780 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.012 5.391 -10.133 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.555 5.777 -9.396 1.00 0.00 H new ATOM 0 HE ARG A 15 2.480 3.793 -8.178 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.781 4.542 -9.316 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.418 2.942 -8.923 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.675 1.680 -7.761 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.033 1.328 -8.046 1.00 0.00 H new ATOM 196 N LYS A 16 -0.732 6.540 -4.835 1.00 0.00 N ATOM 197 CA LYS A 16 -2.075 6.385 -4.290 1.00 0.00 C ATOM 198 C LYS A 16 -2.395 7.472 -3.252 1.00 0.00 C ATOM 199 O LYS A 16 -3.556 7.847 -3.107 1.00 0.00 O ATOM 200 CB LYS A 16 -2.242 4.974 -3.696 1.00 0.00 C ATOM 201 CG LYS A 16 -3.715 4.516 -3.659 1.00 0.00 C ATOM 202 CD LYS A 16 -4.253 4.186 -2.258 1.00 0.00 C ATOM 203 CE LYS A 16 -4.478 5.449 -1.423 1.00 0.00 C ATOM 204 NZ LYS A 16 -5.138 5.190 -0.125 1.00 0.00 N ATOM 0 H LYS A 16 -0.064 5.840 -4.513 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.791 6.506 -5.103 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.660 4.265 -4.284 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.835 4.959 -2.685 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.335 5.299 -4.096 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.823 3.634 -4.291 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.191 3.638 -2.349 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.550 3.531 -1.744 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.517 5.931 -1.243 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.084 6.150 -1.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.366 6.094 0.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.013 4.651 -0.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.499 4.643 0.486 1.00 0.00 H new ATOM 214 N CYS A 17 -1.404 7.919 -2.469 1.00 0.00 N ATOM 215 CA CYS A 17 -1.606 8.739 -1.277 1.00 0.00 C ATOM 216 C CYS A 17 -0.324 9.501 -0.908 1.00 0.00 C ATOM 217 O CYS A 17 0.769 8.974 -1.094 1.00 0.00 O ATOM 218 CB CYS A 17 -2.070 7.822 -0.140 1.00 0.00 C ATOM 219 SG CYS A 17 -1.619 8.253 1.550 1.00 0.00 S ATOM 0 H CYS A 17 -0.422 7.714 -2.654 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.369 9.494 -1.466 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.157 7.759 -0.187 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.684 6.823 -0.342 1.00 0.00 H new ATOM 223 N PRO A 18 -0.430 10.753 -0.430 1.00 0.00 N ATOM 224 CA PRO A 18 0.725 11.581 -0.103 1.00 0.00 C ATOM 225 C PRO A 18 1.377 11.136 1.212 1.00 0.00 C ATOM 226 O PRO A 18 0.901 10.223 1.884 1.00 0.00 O ATOM 227 CB PRO A 18 0.164 13.005 -0.001 1.00 0.00 C ATOM 228 CG PRO A 18 -1.253 12.773 0.520 1.00 0.00 C ATOM 229 CD PRO A 18 -1.665 11.490 -0.203 1.00 0.00 C ATOM 0 HA PRO A 18 1.511 11.505 -0.854 1.00 0.00 H new ATOM 0 HB2 PRO A 18 0.749 13.623 0.680 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.162 13.509 -0.967 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.273 12.653 1.603 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.915 13.605 0.280 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.363 10.908 0.399 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.166 11.715 -1.145 1.00 0.00 H new ATOM 234 N GLY A 19 2.476 11.796 1.587 1.00 0.00 N ATOM 235 CA GLY A 19 3.160 11.556 2.854 1.00 0.00 C ATOM 236 C GLY A 19 4.077 10.330 2.825 1.00 0.00 C ATOM 237 O GLY A 19 4.723 10.025 3.822 1.00 0.00 O ATOM 0 H GLY A 19 2.917 12.516 1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.749 12.436 3.113 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.417 11.427 3.641 1.00 0.00 H new ATOM 241 N ASN A 20 4.151 9.640 1.681 1.00 0.00 N ATOM 242 CA ASN A 20 5.072 8.544 1.404 1.00 0.00 C ATOM 243 C ASN A 20 5.163 7.500 2.530 1.00 0.00 C ATOM 244 O ASN A 20 6.264 7.168 2.966 1.00 0.00 O ATOM 245 CB ASN A 20 6.448 9.121 1.020 1.00 0.00 C ATOM 246 CG ASN A 20 6.367 9.876 -0.304 1.00 0.00 C ATOM 247 OD1 ASN A 20 7.155 9.466 -1.293 1.00 0.00 O flip ATOM 248 ND2 ASN A 20 5.558 10.786 -0.463 1.00 0.00 N flip ATOM 0 H ASN A 20 3.540 9.844 0.890 1.00 0.00 H new ATOM 0 HA ASN A 20 4.670 7.983 0.560 1.00 0.00 H new ATOM 0 HB2 ASN A 20 6.799 9.791 1.805 1.00 0.00 H new ATOM 0 HB3 ASN A 20 7.177 8.314 0.940 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.965 11.082 0.312 1.00 0.00 H new ATOM 0 HD22 ASN A 20 5.479 11.246 -1.370 1.00 0.00 H new ATOM 254 N PRO A 21 4.031 6.932 2.981 1.00 0.00 N ATOM 255 CA PRO A 21 4.054 5.778 3.864 1.00 0.00 C ATOM 256 C PRO A 21 4.555 4.542 3.096 1.00 0.00 C ATOM 257 O PRO A 21 4.586 4.557 1.867 1.00 0.00 O ATOM 258 CB PRO A 21 2.613 5.615 4.349 1.00 0.00 C ATOM 259 CG PRO A 21 1.780 6.194 3.208 1.00 0.00 C ATOM 260 CD PRO A 21 2.667 7.288 2.620 1.00 0.00 C ATOM 0 HA PRO A 21 4.731 5.902 4.709 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.368 4.569 4.533 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.441 6.151 5.282 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.538 5.434 2.465 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.835 6.598 3.570 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.552 7.345 1.538 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.399 8.266 3.021 1.00 0.00 H new ATOM 265 N PRO A 22 4.970 3.477 3.800 1.00 0.00 N ATOM 266 CA PRO A 22 5.554 2.297 3.179 1.00 0.00 C ATOM 267 C PRO A 22 4.491 1.288 2.725 1.00 0.00 C ATOM 268 O PRO A 22 3.320 1.355 3.111 1.00 0.00 O ATOM 269 CB PRO A 22 6.434 1.693 4.279 1.00 0.00 C ATOM 270 CG PRO A 22 5.644 2.015 5.547 1.00 0.00 C ATOM 271 CD PRO A 22 5.093 3.409 5.248 1.00 0.00 C ATOM 0 HA PRO A 22 6.107 2.554 2.276 1.00 0.00 H new ATOM 0 HB2 PRO A 22 6.570 0.620 4.147 1.00 0.00 H new ATOM 0 HB3 PRO A 22 7.428 2.140 4.295 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.847 1.293 5.723 1.00 0.00 H new ATOM 0 HG3 PRO A 22 6.279 2.011 6.433 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.128 3.561 5.731 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.762 4.184 5.622 1.00 0.00 H new ATOM 276 N CYS A 23 4.931 0.293 1.949 1.00 0.00 N ATOM 277 CA CYS A 23 4.179 -0.940 1.765 1.00 0.00 C ATOM 278 C CYS A 23 4.375 -1.808 3.010 1.00 0.00 C ATOM 279 O CYS A 23 5.429 -1.755 3.643 1.00 0.00 O ATOM 280 CB CYS A 23 4.658 -1.730 0.539 1.00 0.00 C ATOM 281 SG CYS A 23 4.802 -0.869 -1.045 1.00 0.00 S ATOM 0 H CYS A 23 5.812 0.324 1.437 1.00 0.00 H new ATOM 0 HA CYS A 23 3.131 -0.683 1.610 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.635 -2.150 0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.976 -2.569 0.399 1.00 0.00 H new ATOM 285 N ARG A 24 3.395 -2.649 3.338 1.00 0.00 N ATOM 286 CA ARG A 24 3.510 -3.701 4.332 1.00 0.00 C ATOM 287 C ARG A 24 2.774 -4.918 3.779 1.00 0.00 C ATOM 288 O ARG A 24 1.654 -4.790 3.290 1.00 0.00 O ATOM 289 CB ARG A 24 2.926 -3.224 5.669 1.00 0.00 C ATOM 290 CG ARG A 24 3.184 -4.249 6.782 1.00 0.00 C ATOM 291 CD ARG A 24 2.706 -3.715 8.136 1.00 0.00 C ATOM 292 NE ARG A 24 2.994 -4.675 9.213 1.00 0.00 N ATOM 293 CZ ARG A 24 2.746 -4.469 10.517 1.00 0.00 C ATOM 294 NH1 ARG A 24 2.175 -3.325 10.911 1.00 0.00 N ATOM 295 NH2 ARG A 24 3.067 -5.404 11.418 1.00 0.00 N ATOM 0 H ARG A 24 2.473 -2.611 2.903 1.00 0.00 H new ATOM 0 HA ARG A 24 4.550 -3.964 4.526 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.370 -2.267 5.942 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.854 -3.060 5.563 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.668 -5.181 6.551 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.248 -4.478 6.832 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.196 -2.765 8.350 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.635 -3.519 8.096 1.00 0.00 H new ATOM 0 HE ARG A 24 3.415 -5.566 8.949 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.930 -2.614 10.222 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.985 -3.164 11.900 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.501 -6.276 11.116 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.878 -5.245 12.408 1.00 0.00 H new ATOM 306 N ASN A 25 3.422 -6.088 3.804 1.00 0.00 N ATOM 307 CA ASN A 25 2.891 -7.335 3.254 1.00 0.00 C ATOM 308 C ASN A 25 2.386 -7.163 1.811 1.00 0.00 C ATOM 309 O ASN A 25 1.431 -7.807 1.398 1.00 0.00 O ATOM 310 CB ASN A 25 1.804 -7.897 4.185 1.00 0.00 C ATOM 311 CG ASN A 25 1.387 -9.316 3.798 1.00 0.00 C ATOM 312 OD1 ASN A 25 2.220 -10.134 3.425 1.00 0.00 O ATOM 313 ND2 ASN A 25 0.099 -9.635 3.911 1.00 0.00 N ATOM 0 H ASN A 25 4.349 -6.194 4.216 1.00 0.00 H new ATOM 0 HA ASN A 25 3.704 -8.059 3.201 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.171 -7.896 5.211 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.932 -7.244 4.158 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.214 -10.579 3.685 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.574 -8.935 4.224 1.00 0.00 H new ATOM 319 N GLY A 26 3.032 -6.281 1.043 1.00 0.00 N ATOM 320 CA GLY A 26 2.669 -6.015 -0.341 1.00 0.00 C ATOM 321 C GLY A 26 1.423 -5.134 -0.501 1.00 0.00 C ATOM 322 O GLY A 26 0.849 -5.103 -1.592 1.00 0.00 O ATOM 0 H GLY A 26 3.826 -5.731 1.371 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.509 -5.532 -0.840 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.498 -6.964 -0.850 1.00 0.00 H new ATOM 326 N PHE A 27 1.007 -4.407 0.548 1.00 0.00 N ATOM 327 CA PHE A 27 -0.149 -3.512 0.515 1.00 0.00 C ATOM 328 C PHE A 27 0.210 -2.152 1.114 1.00 0.00 C ATOM 329 O PHE A 27 1.014 -2.088 2.039 1.00 0.00 O ATOM 330 CB PHE A 27 -1.315 -4.144 1.280 1.00 0.00 C ATOM 331 CG PHE A 27 -1.720 -5.515 0.778 1.00 0.00 C ATOM 332 CD1 PHE A 27 -2.456 -5.642 -0.414 1.00 0.00 C ATOM 333 CD2 PHE A 27 -1.353 -6.669 1.493 1.00 0.00 C ATOM 334 CE1 PHE A 27 -2.873 -6.909 -0.859 1.00 0.00 C ATOM 335 CE2 PHE A 27 -1.718 -7.940 1.018 1.00 0.00 C ATOM 336 CZ PHE A 27 -2.494 -8.061 -0.148 1.00 0.00 C ATOM 0 H PHE A 27 1.475 -4.428 1.454 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.448 -3.359 -0.522 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -1.044 -4.221 2.333 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -2.177 -3.479 1.220 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.702 -4.762 -0.990 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.789 -6.578 2.410 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -3.483 -6.997 -1.746 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.402 -8.825 1.550 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.798 -9.037 -0.497 1.00 0.00 H new ATOM 345 N CYS A 28 -0.339 -1.054 0.583 1.00 0.00 N ATOM 346 CA CYS A 28 0.083 0.289 0.978 1.00 0.00 C ATOM 347 C CYS A 28 -0.442 0.639 2.366 1.00 0.00 C ATOM 348 O CYS A 28 -1.651 0.570 2.596 1.00 0.00 O ATOM 349 CB CYS A 28 -0.396 1.362 -0.009 1.00 0.00 C ATOM 350 SG CYS A 28 0.038 3.016 0.583 1.00 0.00 S ATOM 0 H CYS A 28 -1.077 -1.072 -0.121 1.00 0.00 H new ATOM 0 HA CYS A 28 1.173 0.277 0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.054 1.191 -0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.476 1.288 -0.138 1.00 0.00 H new ATOM 354 N ALA A 29 0.430 1.083 3.280 1.00 0.00 N ATOM 355 CA ALA A 29 0.006 1.573 4.584 1.00 0.00 C ATOM 356 C ALA A 29 -0.614 2.975 4.477 1.00 0.00 C ATOM 357 O ALA A 29 -0.151 3.914 5.122 1.00 0.00 O ATOM 358 CB ALA A 29 1.195 1.539 5.549 1.00 0.00 C ATOM 0 H ALA A 29 1.439 1.110 3.132 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.775 0.922 4.978 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.881 1.905 6.526 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.557 0.515 5.644 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.994 2.172 5.164 1.00 0.00 H new ATOM 364 N CYS A 30 -1.688 3.121 3.691 1.00 0.00 N ATOM 365 CA CYS A 30 -2.478 4.347 3.614 1.00 0.00 C ATOM 366 C CYS A 30 -3.928 4.008 3.285 1.00 0.00 C ATOM 367 O CYS A 30 -4.346 4.068 2.125 1.00 0.00 O ATOM 368 CB CYS A 30 -1.902 5.349 2.612 1.00 0.00 C ATOM 369 SG CYS A 30 -2.792 6.925 2.653 1.00 0.00 S ATOM 0 H CYS A 30 -2.034 2.378 3.084 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.438 4.832 4.589 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.849 5.520 2.833 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.952 4.929 1.608 1.00 0.00 H new ATOM 373 N THR A 31 -4.682 3.637 4.319 1.00 0.00 N ATOM 374 CA THR A 31 -6.087 3.263 4.239 1.00 0.00 C ATOM 375 C THR A 31 -6.865 3.972 5.355 1.00 0.00 C ATOM 376 O THR A 31 -7.753 3.389 5.974 1.00 0.00 O ATOM 377 CB THR A 31 -6.211 1.727 4.274 1.00 0.00 C ATOM 378 OG1 THR A 31 -7.569 1.344 4.245 1.00 0.00 O ATOM 379 CG2 THR A 31 -5.537 1.085 5.491 1.00 0.00 C ATOM 0 H THR A 31 -4.314 3.588 5.269 1.00 0.00 H new ATOM 0 HA THR A 31 -6.529 3.588 3.297 1.00 0.00 H new ATOM 0 HB THR A 31 -5.689 1.366 3.388 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.072 1.874 4.897 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.665 0.003 5.449 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.474 1.325 5.487 1.00 0.00 H new ATOM 0 HG23 THR A 31 -5.992 1.469 6.404 1.00 0.00 H new TER 387 THR A 31