USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 211 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.329 (180deg=-0.329) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -170:sc= 0.263 (180deg=0.159) USER MOD Single : A 15 TYR OH : rot 180:sc= -0.404 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -113:sc= 0.717 (180deg=-0.276) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.753 4.694 -1.343 1.00 0.00 N ATOM 2 CA GLY A 1 -6.270 5.837 -0.623 1.00 0.00 C ATOM 3 C GLY A 1 -6.624 5.755 0.850 1.00 0.00 C ATOM 4 O GLY A 1 -6.341 6.672 1.613 1.00 0.00 O ATOM 0 H2 GLY A 1 -6.495 4.781 -2.347 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.188 5.909 -0.735 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.696 6.745 -1.051 1.00 0.00 H new ATOM 8 N LEU A 2 -7.236 4.655 1.241 1.00 0.00 N ATOM 9 CA LEU A 2 -7.643 4.441 2.611 1.00 0.00 C ATOM 10 C LEU A 2 -6.739 3.416 3.271 1.00 0.00 C ATOM 11 O LEU A 2 -6.247 2.484 2.604 1.00 0.00 O ATOM 12 CB LEU A 2 -9.095 3.949 2.669 1.00 0.00 C ATOM 13 CG LEU A 2 -10.160 4.884 2.108 1.00 0.00 C ATOM 14 CD1 LEU A 2 -11.529 4.234 2.197 1.00 0.00 C ATOM 15 CD2 LEU A 2 -10.149 6.202 2.856 1.00 0.00 C ATOM 0 H LEU A 2 -7.465 3.884 0.614 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.566 5.389 3.143 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.155 3.003 2.130 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.341 3.739 3.710 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.937 5.080 1.059 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.281 4.912 1.793 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.530 3.308 1.623 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.761 4.015 3.239 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.915 6.860 2.445 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.353 6.023 3.912 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.171 6.672 2.750 1.00 0.00 H new ATOM 27 N PRO A 3 -6.470 3.567 4.580 1.00 0.00 N ATOM 28 CA PRO A 3 -5.669 2.620 5.316 1.00 0.00 C ATOM 29 C PRO A 3 -6.450 1.341 5.634 1.00 0.00 C ATOM 30 O PRO A 3 -6.976 1.160 6.744 1.00 0.00 O ATOM 31 CB PRO A 3 -5.267 3.347 6.604 1.00 0.00 C ATOM 32 CG PRO A 3 -5.923 4.691 6.559 1.00 0.00 C ATOM 33 CD PRO A 3 -6.916 4.677 5.433 1.00 0.00 C ATOM 0 HA PRO A 3 -4.803 2.301 4.736 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.590 2.787 7.482 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -4.184 3.447 6.671 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.420 4.906 7.505 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -5.181 5.474 6.404 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.931 4.517 5.798 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -6.917 5.622 4.890 1.00 0.00 H new ATOM 41 N ILE A 4 -6.582 0.497 4.646 1.00 0.00 N ATOM 42 CA ILE A 4 -7.305 -0.751 4.789 1.00 0.00 C ATOM 43 C ILE A 4 -6.321 -1.884 5.021 1.00 0.00 C ATOM 44 O ILE A 4 -6.557 -2.777 5.833 1.00 0.00 O ATOM 45 CB ILE A 4 -8.153 -1.068 3.521 1.00 0.00 C ATOM 46 CG1 ILE A 4 -9.112 0.095 3.177 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.931 -2.375 3.691 1.00 0.00 C ATOM 48 CD1 ILE A 4 -10.123 0.429 4.258 1.00 0.00 C ATOM 0 H ILE A 4 -6.193 0.650 3.716 1.00 0.00 H new ATOM 0 HA ILE A 4 -7.980 -0.652 5.639 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.460 -1.189 2.688 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.519 0.985 2.966 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.649 -0.154 2.262 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.514 -2.571 2.791 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.233 -3.195 3.857 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.601 -2.291 4.546 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.751 1.256 3.926 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.746 -0.443 4.455 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -9.599 0.714 5.170 1.00 0.00 H new ATOM 60 N CYS A 5 -5.220 -1.821 4.324 1.00 0.00 N ATOM 61 CA CYS A 5 -4.203 -2.841 4.388 1.00 0.00 C ATOM 62 C CYS A 5 -3.293 -2.617 5.593 1.00 0.00 C ATOM 63 O CYS A 5 -2.918 -3.566 6.294 1.00 0.00 O ATOM 64 CB CYS A 5 -3.408 -2.853 3.064 1.00 0.00 C ATOM 65 SG CYS A 5 -4.505 -3.014 1.604 1.00 0.00 S ATOM 0 H CYS A 5 -4.999 -1.054 3.689 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.671 -3.817 4.518 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.828 -1.934 2.982 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.697 -3.679 3.076 1.00 0.00 H new ATOM 70 N GLY A 6 -2.967 -1.350 5.853 1.00 0.00 N ATOM 71 CA GLY A 6 -2.092 -1.013 6.963 1.00 0.00 C ATOM 72 C GLY A 6 -0.699 -1.540 6.727 1.00 0.00 C ATOM 73 O GLY A 6 0.033 -1.847 7.663 1.00 0.00 O ATOM 0 H GLY A 6 -3.295 -0.550 5.312 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.059 0.069 7.090 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.492 -1.431 7.887 1.00 0.00 H new ATOM 77 N GLU A 7 -0.338 -1.626 5.472 1.00 0.00 N ATOM 78 CA GLU A 7 0.916 -2.200 5.057 1.00 0.00 C ATOM 79 C GLU A 7 1.771 -1.199 4.363 1.00 0.00 C ATOM 80 O GLU A 7 1.327 -0.100 4.039 1.00 0.00 O ATOM 81 CB GLU A 7 0.695 -3.399 4.140 1.00 0.00 C ATOM 82 CG GLU A 7 0.202 -4.628 4.849 1.00 0.00 C ATOM 83 CD GLU A 7 1.200 -5.128 5.856 1.00 0.00 C ATOM 84 OE1 GLU A 7 2.113 -5.893 5.479 1.00 0.00 O ATOM 85 OE2 GLU A 7 1.119 -4.765 7.034 1.00 0.00 O ATOM 0 H GLU A 7 -0.915 -1.295 4.699 1.00 0.00 H new ATOM 0 HA GLU A 7 1.428 -2.531 5.961 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.023 -3.125 3.367 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.632 -3.635 3.635 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.740 -4.406 5.350 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.002 -5.412 4.119 1.00 0.00 H new ATOM 92 N THR A 8 2.981 -1.583 4.129 1.00 0.00 N ATOM 93 CA THR A 8 3.928 -0.768 3.439 1.00 0.00 C ATOM 94 C THR A 8 4.341 -1.430 2.129 1.00 0.00 C ATOM 95 O THR A 8 4.189 -2.658 1.965 1.00 0.00 O ATOM 96 CB THR A 8 5.157 -0.454 4.321 1.00 0.00 C ATOM 97 OG1 THR A 8 5.595 -1.631 5.022 1.00 0.00 O ATOM 98 CG2 THR A 8 4.852 0.652 5.313 1.00 0.00 C ATOM 0 H THR A 8 3.348 -2.490 4.417 1.00 0.00 H new ATOM 0 HA THR A 8 3.450 0.184 3.207 1.00 0.00 H new ATOM 0 HB THR A 8 5.957 -0.116 3.662 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.375 -1.412 5.574 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.736 0.851 5.919 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.571 1.557 4.774 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.030 0.344 5.959 1.00 0.00 H new ATOM 106 N CYS A 9 4.820 -0.642 1.216 1.00 0.00 N ATOM 107 CA CYS A 9 5.224 -1.114 -0.075 1.00 0.00 C ATOM 108 C CYS A 9 6.590 -0.544 -0.431 1.00 0.00 C ATOM 109 O CYS A 9 6.720 0.390 -1.219 1.00 0.00 O ATOM 110 CB CYS A 9 4.164 -0.760 -1.126 1.00 0.00 C ATOM 111 SG CYS A 9 3.706 1.009 -1.161 1.00 0.00 S ATOM 0 H CYS A 9 4.944 0.362 1.348 1.00 0.00 H new ATOM 0 HA CYS A 9 5.312 -2.200 -0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.534 -1.048 -2.110 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.269 -1.352 -0.937 1.00 0.00 H new ATOM 116 N LEU A 10 7.605 -1.094 0.192 1.00 0.00 N ATOM 117 CA LEU A 10 8.988 -0.635 0.038 1.00 0.00 C ATOM 118 C LEU A 10 9.515 -0.860 -1.374 1.00 0.00 C ATOM 119 O LEU A 10 10.392 -0.150 -1.838 1.00 0.00 O ATOM 120 CB LEU A 10 9.927 -1.321 1.054 1.00 0.00 C ATOM 121 CG LEU A 10 9.820 -0.911 2.545 1.00 0.00 C ATOM 122 CD1 LEU A 10 8.449 -1.176 3.133 1.00 0.00 C ATOM 123 CD2 LEU A 10 10.865 -1.641 3.345 1.00 0.00 C ATOM 0 H LEU A 10 7.505 -1.883 0.831 1.00 0.00 H new ATOM 0 HA LEU A 10 8.976 0.438 0.232 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.757 -2.396 0.991 1.00 0.00 H new ATOM 0 HB3 LEU A 10 10.953 -1.142 0.732 1.00 0.00 H new ATOM 0 HG LEU A 10 9.985 0.165 2.594 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.436 -0.869 4.179 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.700 -0.610 2.579 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.223 -2.240 3.065 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.789 -1.352 4.393 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.709 -2.716 3.253 1.00 0.00 H new ATOM 0 HD23 LEU A 10 11.856 -1.385 2.969 1.00 0.00 H new ATOM 135 N LEU A 11 8.967 -1.842 -2.053 1.00 0.00 N ATOM 136 CA LEU A 11 9.418 -2.180 -3.400 1.00 0.00 C ATOM 137 C LEU A 11 8.497 -1.581 -4.460 1.00 0.00 C ATOM 138 O LEU A 11 8.558 -1.933 -5.647 1.00 0.00 O ATOM 139 CB LEU A 11 9.519 -3.697 -3.546 1.00 0.00 C ATOM 140 CG LEU A 11 10.475 -4.384 -2.563 1.00 0.00 C ATOM 141 CD1 LEU A 11 10.489 -5.878 -2.780 1.00 0.00 C ATOM 142 CD2 LEU A 11 11.881 -3.817 -2.689 1.00 0.00 C ATOM 0 H LEU A 11 8.208 -2.426 -1.702 1.00 0.00 H new ATOM 0 HA LEU A 11 10.407 -1.748 -3.555 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.525 -4.125 -3.421 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.840 -3.928 -4.562 1.00 0.00 H new ATOM 0 HG LEU A 11 10.114 -4.187 -1.553 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.174 -6.342 -2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.486 -6.277 -2.629 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.817 -6.095 -3.797 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.541 -4.320 -1.982 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.248 -3.975 -3.703 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.863 -2.749 -2.472 1.00 0.00 H new ATOM 154 N GLY A 12 7.639 -0.681 -4.027 1.00 0.00 N ATOM 155 CA GLY A 12 6.735 -0.003 -4.934 1.00 0.00 C ATOM 156 C GLY A 12 5.489 -0.795 -5.210 1.00 0.00 C ATOM 157 O GLY A 12 4.579 -0.319 -5.872 1.00 0.00 O ATOM 0 H GLY A 12 7.548 -0.401 -3.050 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.460 0.963 -4.512 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.250 0.195 -5.874 1.00 0.00 H new ATOM 161 N LYS A 13 5.444 -1.981 -4.707 1.00 0.00 N ATOM 162 CA LYS A 13 4.329 -2.836 -4.909 1.00 0.00 C ATOM 163 C LYS A 13 3.897 -3.395 -3.581 1.00 0.00 C ATOM 164 O LYS A 13 4.735 -3.638 -2.698 1.00 0.00 O ATOM 165 CB LYS A 13 4.705 -3.970 -5.860 1.00 0.00 C ATOM 166 CG LYS A 13 3.561 -4.903 -6.175 1.00 0.00 C ATOM 167 CD LYS A 13 3.998 -6.036 -7.059 1.00 0.00 C ATOM 168 CE LYS A 13 2.861 -7.012 -7.281 1.00 0.00 C ATOM 169 NZ LYS A 13 2.377 -7.613 -6.012 1.00 0.00 N ATOM 0 H LYS A 13 6.188 -2.387 -4.139 1.00 0.00 H new ATOM 0 HA LYS A 13 3.509 -2.272 -5.352 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.080 -3.543 -6.790 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.521 -4.545 -5.421 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.150 -5.302 -5.247 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.761 -4.347 -6.664 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.340 -5.645 -8.017 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.844 -6.553 -6.605 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.036 -6.499 -7.775 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.191 -7.804 -7.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.722 -8.392 -6.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.186 -7.979 -5.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.884 -6.889 -5.451 1.00 0.00 H new ATOM 183 N CYS A 14 2.623 -3.542 -3.419 1.00 0.00 N ATOM 184 CA CYS A 14 2.065 -4.112 -2.238 1.00 0.00 C ATOM 185 C CYS A 14 1.912 -5.603 -2.424 1.00 0.00 C ATOM 186 O CYS A 14 1.867 -6.105 -3.565 1.00 0.00 O ATOM 187 CB CYS A 14 0.713 -3.485 -1.952 1.00 0.00 C ATOM 188 SG CYS A 14 0.774 -1.683 -1.767 1.00 0.00 S ATOM 0 H CYS A 14 1.930 -3.265 -4.115 1.00 0.00 H new ATOM 0 HA CYS A 14 2.728 -3.920 -1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.027 -3.736 -2.761 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.305 -3.922 -1.041 1.00 0.00 H new ATOM 193 N TYR A 15 1.866 -6.313 -1.331 1.00 0.00 N ATOM 194 CA TYR A 15 1.697 -7.744 -1.373 1.00 0.00 C ATOM 195 C TYR A 15 0.238 -8.098 -1.212 1.00 0.00 C ATOM 196 O TYR A 15 -0.194 -9.188 -1.587 1.00 0.00 O ATOM 197 CB TYR A 15 2.580 -8.428 -0.324 1.00 0.00 C ATOM 198 CG TYR A 15 4.060 -8.264 -0.613 1.00 0.00 C ATOM 199 CD1 TYR A 15 4.715 -7.070 -0.345 1.00 0.00 C ATOM 200 CD2 TYR A 15 4.793 -9.295 -1.177 1.00 0.00 C ATOM 201 CE1 TYR A 15 6.045 -6.906 -0.631 1.00 0.00 C ATOM 202 CE2 TYR A 15 6.134 -9.141 -1.460 1.00 0.00 C ATOM 203 CZ TYR A 15 6.751 -7.942 -1.186 1.00 0.00 C ATOM 204 OH TYR A 15 8.077 -7.776 -1.475 1.00 0.00 O ATOM 0 H TYR A 15 1.944 -5.923 -0.392 1.00 0.00 H new ATOM 0 HA TYR A 15 2.021 -8.114 -2.346 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.357 -8.014 0.659 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.336 -9.490 -0.285 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.165 -6.253 0.098 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.307 -10.234 -1.399 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.534 -5.966 -0.421 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.696 -9.955 -1.893 1.00 0.00 H new ATOM 0 HH TYR A 15 8.433 -8.603 -1.862 1.00 0.00 H new ATOM 214 N THR A 16 -0.519 -7.171 -0.662 1.00 0.00 N ATOM 215 CA THR A 16 -1.937 -7.323 -0.555 1.00 0.00 C ATOM 216 C THR A 16 -2.556 -6.963 -1.920 1.00 0.00 C ATOM 217 O THR A 16 -2.384 -5.835 -2.401 1.00 0.00 O ATOM 218 CB THR A 16 -2.477 -6.374 0.539 1.00 0.00 C ATOM 219 OG1 THR A 16 -1.773 -6.631 1.777 1.00 0.00 O ATOM 220 CG2 THR A 16 -3.972 -6.584 0.756 1.00 0.00 C ATOM 0 H THR A 16 -0.160 -6.296 -0.280 1.00 0.00 H new ATOM 0 HA THR A 16 -2.195 -8.347 -0.284 1.00 0.00 H new ATOM 0 HB THR A 16 -2.317 -5.345 0.218 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.109 -6.031 2.475 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.326 -5.904 1.531 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.506 -6.385 -0.173 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.154 -7.613 1.066 1.00 0.00 H new ATOM 228 N PRO A 17 -3.252 -7.913 -2.568 1.00 0.00 N ATOM 229 CA PRO A 17 -3.858 -7.685 -3.876 1.00 0.00 C ATOM 230 C PRO A 17 -5.039 -6.733 -3.787 1.00 0.00 C ATOM 231 O PRO A 17 -5.962 -6.937 -2.971 1.00 0.00 O ATOM 232 CB PRO A 17 -4.343 -9.075 -4.321 1.00 0.00 C ATOM 233 CG PRO A 17 -3.744 -10.037 -3.356 1.00 0.00 C ATOM 234 CD PRO A 17 -3.490 -9.278 -2.093 1.00 0.00 C ATOM 0 HA PRO A 17 -3.151 -7.232 -4.571 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.431 -9.133 -4.308 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.025 -9.293 -5.340 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.418 -10.874 -3.175 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.817 -10.454 -3.750 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.342 -9.326 -1.415 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.630 -9.672 -1.552 1.00 0.00 H new ATOM 242 N GLY A 18 -5.013 -5.706 -4.597 1.00 0.00 N ATOM 243 CA GLY A 18 -6.085 -4.753 -4.607 1.00 0.00 C ATOM 244 C GLY A 18 -5.816 -3.614 -3.664 1.00 0.00 C ATOM 245 O GLY A 18 -6.739 -3.029 -3.108 1.00 0.00 O ATOM 0 H GLY A 18 -4.260 -5.511 -5.257 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.221 -4.367 -5.617 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.015 -5.247 -4.327 1.00 0.00 H new ATOM 249 N CYS A 19 -4.568 -3.303 -3.483 1.00 0.00 N ATOM 250 CA CYS A 19 -4.171 -2.237 -2.613 1.00 0.00 C ATOM 251 C CYS A 19 -3.077 -1.459 -3.358 1.00 0.00 C ATOM 252 O CYS A 19 -2.157 -2.071 -3.930 1.00 0.00 O ATOM 253 CB CYS A 19 -3.657 -2.855 -1.296 1.00 0.00 C ATOM 254 SG CYS A 19 -3.732 -1.780 0.188 1.00 0.00 S ATOM 0 H CYS A 19 -3.792 -3.784 -3.937 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.987 -1.560 -2.359 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.233 -3.758 -1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.622 -3.163 -1.444 1.00 0.00 H new ATOM 259 N SER A 20 -3.191 -0.146 -3.416 1.00 0.00 N ATOM 260 CA SER A 20 -2.268 0.654 -4.188 1.00 0.00 C ATOM 261 C SER A 20 -1.118 1.166 -3.349 1.00 0.00 C ATOM 262 O SER A 20 -1.284 1.531 -2.188 1.00 0.00 O ATOM 263 CB SER A 20 -2.995 1.812 -4.859 1.00 0.00 C ATOM 264 OG SER A 20 -3.975 1.334 -5.780 1.00 0.00 O ATOM 0 H SER A 20 -3.916 0.387 -2.936 1.00 0.00 H new ATOM 0 HA SER A 20 -1.846 0.007 -4.957 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.474 2.433 -4.102 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.277 2.444 -5.382 1.00 0.00 H new ATOM 0 HG SER A 20 -4.430 2.095 -6.197 1.00 0.00 H new ATOM 270 N CYS A 21 0.028 1.206 -3.940 1.00 0.00 N ATOM 271 CA CYS A 21 1.196 1.651 -3.276 1.00 0.00 C ATOM 272 C CYS A 21 1.279 3.157 -3.318 1.00 0.00 C ATOM 273 O CYS A 21 1.189 3.776 -4.387 1.00 0.00 O ATOM 274 CB CYS A 21 2.440 1.038 -3.905 1.00 0.00 C ATOM 275 SG CYS A 21 3.997 1.534 -3.096 1.00 0.00 S ATOM 0 H CYS A 21 0.177 0.926 -4.910 1.00 0.00 H new ATOM 0 HA CYS A 21 1.143 1.330 -2.236 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.355 -0.048 -3.872 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.481 1.322 -4.956 1.00 0.00 H new ATOM 280 N ARG A 22 1.392 3.733 -2.167 1.00 0.00 N ATOM 281 CA ARG A 22 1.588 5.138 -1.994 1.00 0.00 C ATOM 282 C ARG A 22 2.875 5.240 -1.227 1.00 0.00 C ATOM 283 O ARG A 22 2.882 5.610 -0.039 1.00 0.00 O ATOM 284 CB ARG A 22 0.455 5.739 -1.162 1.00 0.00 C ATOM 285 CG ARG A 22 -0.947 5.505 -1.711 1.00 0.00 C ATOM 286 CD ARG A 22 -1.117 6.128 -3.074 1.00 0.00 C ATOM 287 NE ARG A 22 -0.823 7.551 -3.042 1.00 0.00 N ATOM 288 CZ ARG A 22 -0.982 8.396 -4.048 1.00 0.00 C ATOM 289 NH1 ARG A 22 -1.522 7.990 -5.204 1.00 0.00 N ATOM 290 NH2 ARG A 22 -0.608 9.652 -3.888 1.00 0.00 N ATOM 0 H ARG A 22 1.349 3.220 -1.286 1.00 0.00 H new ATOM 0 HA ARG A 22 1.610 5.670 -2.945 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.507 5.326 -0.155 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.619 6.813 -1.075 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.141 4.434 -1.772 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.683 5.923 -1.024 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.458 5.634 -3.787 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.138 5.973 -3.423 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.462 7.932 -2.167 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.816 7.020 -5.317 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.639 8.651 -5.972 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.205 9.955 -3.001 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.722 10.319 -4.651 1.00 0.00 H new ATOM 304 N ARG A 23 3.948 4.830 -1.894 1.00 0.00 N ATOM 305 CA ARG A 23 5.256 4.630 -1.280 1.00 0.00 C ATOM 306 C ARG A 23 5.641 5.701 -0.276 1.00 0.00 C ATOM 307 O ARG A 23 5.530 6.905 -0.552 1.00 0.00 O ATOM 308 CB ARG A 23 6.356 4.382 -2.313 1.00 0.00 C ATOM 309 CG ARG A 23 6.556 5.467 -3.341 1.00 0.00 C ATOM 310 CD ARG A 23 7.673 5.087 -4.293 1.00 0.00 C ATOM 311 NE ARG A 23 7.872 6.077 -5.349 1.00 0.00 N ATOM 312 CZ ARG A 23 8.865 6.048 -6.248 1.00 0.00 C ATOM 313 NH1 ARG A 23 9.818 5.121 -6.169 1.00 0.00 N ATOM 314 NH2 ARG A 23 8.913 6.958 -7.211 1.00 0.00 N ATOM 0 H ARG A 23 3.933 4.624 -2.893 1.00 0.00 H new ATOM 0 HA ARG A 23 5.153 3.716 -0.696 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.297 4.233 -1.783 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.133 3.451 -2.835 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.632 5.625 -3.897 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.795 6.408 -2.845 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.600 4.969 -3.731 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.448 4.120 -4.744 1.00 0.00 H new ATOM 0 HE ARG A 23 7.206 6.847 -5.406 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.794 4.428 -5.421 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.571 5.104 -6.856 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.194 7.680 -7.267 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.669 6.937 -7.896 1.00 0.00 H new ATOM 328 N PRO A 24 6.094 5.272 0.910 1.00 0.00 N ATOM 329 CA PRO A 24 6.326 3.846 1.226 1.00 0.00 C ATOM 330 C PRO A 24 5.108 3.088 1.823 1.00 0.00 C ATOM 331 O PRO A 24 5.234 1.919 2.188 1.00 0.00 O ATOM 332 CB PRO A 24 7.417 3.947 2.284 1.00 0.00 C ATOM 333 CG PRO A 24 7.068 5.185 3.047 1.00 0.00 C ATOM 334 CD PRO A 24 6.434 6.137 2.050 1.00 0.00 C ATOM 0 HA PRO A 24 6.560 3.280 0.324 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.428 3.070 2.931 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.406 4.022 1.832 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.379 4.959 3.861 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.957 5.628 3.496 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.549 6.620 2.464 1.00 0.00 H new ATOM 0 HD3 PRO A 24 7.123 6.930 1.759 1.00 0.00 H new ATOM 342 N VAL A 25 3.949 3.712 1.892 1.00 0.00 N ATOM 343 CA VAL A 25 2.807 3.096 2.579 1.00 0.00 C ATOM 344 C VAL A 25 1.782 2.587 1.559 1.00 0.00 C ATOM 345 O VAL A 25 1.621 3.160 0.511 1.00 0.00 O ATOM 346 CB VAL A 25 2.129 4.110 3.548 1.00 0.00 C ATOM 347 CG1 VAL A 25 1.112 3.421 4.458 1.00 0.00 C ATOM 348 CG2 VAL A 25 3.171 4.850 4.373 1.00 0.00 C ATOM 0 H VAL A 25 3.764 4.631 1.491 1.00 0.00 H new ATOM 0 HA VAL A 25 3.179 2.254 3.162 1.00 0.00 H new ATOM 0 HB VAL A 25 1.591 4.837 2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.659 4.158 5.121 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.337 2.954 3.850 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.614 2.658 5.053 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.674 5.552 5.042 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.746 4.134 4.961 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.841 5.395 3.708 1.00 0.00 H new ATOM 358 N CYS A 26 1.104 1.524 1.855 1.00 0.00 N ATOM 359 CA CYS A 26 0.159 0.989 0.928 1.00 0.00 C ATOM 360 C CYS A 26 -1.225 1.464 1.330 1.00 0.00 C ATOM 361 O CYS A 26 -1.550 1.465 2.512 1.00 0.00 O ATOM 362 CB CYS A 26 0.228 -0.528 0.955 1.00 0.00 C ATOM 363 SG CYS A 26 -0.653 -1.327 -0.397 1.00 0.00 S ATOM 0 H CYS A 26 1.187 1.009 2.732 1.00 0.00 H new ATOM 0 HA CYS A 26 0.381 1.327 -0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.274 -0.834 0.925 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.181 -0.883 1.901 1.00 0.00 H new ATOM 368 N TYR A 27 -2.020 1.885 0.376 1.00 0.00 N ATOM 369 CA TYR A 27 -3.360 2.367 0.626 1.00 0.00 C ATOM 370 C TYR A 27 -4.340 1.793 -0.368 1.00 0.00 C ATOM 371 O TYR A 27 -4.131 1.848 -1.581 1.00 0.00 O ATOM 372 CB TYR A 27 -3.439 3.901 0.606 1.00 0.00 C ATOM 373 CG TYR A 27 -2.859 4.585 1.825 1.00 0.00 C ATOM 374 CD1 TYR A 27 -3.596 4.676 2.984 1.00 0.00 C ATOM 375 CD2 TYR A 27 -1.599 5.143 1.813 1.00 0.00 C ATOM 376 CE1 TYR A 27 -3.101 5.294 4.099 1.00 0.00 C ATOM 377 CE2 TYR A 27 -1.086 5.770 2.927 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.844 5.840 4.069 1.00 0.00 C ATOM 379 OH TYR A 27 -1.346 6.451 5.183 1.00 0.00 O ATOM 0 H TYR A 27 -1.753 1.903 -0.608 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.628 2.029 1.627 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.918 4.266 -0.279 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.484 4.195 0.505 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.588 4.250 3.013 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.003 5.088 0.914 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.697 5.352 4.998 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.097 6.202 2.902 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.443 6.784 4.997 1.00 0.00 H new ATOM 389 N LYS A 28 -5.405 1.267 0.134 1.00 0.00 N ATOM 390 CA LYS A 28 -6.434 0.715 -0.692 1.00 0.00 C ATOM 391 C LYS A 28 -7.436 1.807 -0.935 1.00 0.00 C ATOM 392 O LYS A 28 -8.092 2.258 0.003 1.00 0.00 O ATOM 393 CB LYS A 28 -7.093 -0.464 0.005 1.00 0.00 C ATOM 394 CG LYS A 28 -8.169 -1.140 -0.810 1.00 0.00 C ATOM 395 CD LYS A 28 -8.805 -2.268 -0.034 1.00 0.00 C ATOM 396 CE LYS A 28 -9.847 -2.988 -0.855 1.00 0.00 C ATOM 397 NZ LYS A 28 -9.263 -3.604 -2.058 1.00 0.00 N ATOM 0 H LYS A 28 -5.591 1.206 1.135 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.023 0.352 -1.634 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.327 -1.198 0.256 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.526 -0.121 0.945 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.930 -0.412 -1.090 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.741 -1.526 -1.735 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.036 -2.974 0.279 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.264 -1.874 0.873 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.322 -3.757 -0.246 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.628 -2.286 -1.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.628 -3.124 -2.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.228 -3.512 -2.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.520 -4.611 -2.092 1.00 0.00 H new ATOM 411 N ASN A 29 -7.478 2.298 -2.170 1.00 0.00 N ATOM 412 CA ASN A 29 -8.364 3.412 -2.570 1.00 0.00 C ATOM 413 C ASN A 29 -7.950 4.698 -1.892 1.00 0.00 C ATOM 414 O ASN A 29 -8.680 5.679 -1.892 1.00 0.00 O ATOM 415 CB ASN A 29 -9.846 3.105 -2.275 1.00 0.00 C ATOM 416 CG ASN A 29 -10.422 2.054 -3.183 1.00 0.00 C ATOM 417 OD1 ASN A 29 -10.330 0.849 -2.922 1.00 0.00 O ATOM 418 ND2 ASN A 29 -11.047 2.481 -4.230 1.00 0.00 N ATOM 0 H ASN A 29 -6.901 1.941 -2.931 1.00 0.00 H new ATOM 0 HA ASN A 29 -8.260 3.533 -3.648 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -9.944 2.776 -1.240 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.428 4.021 -2.375 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.483 1.817 -4.870 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.105 3.482 -4.417 1.00 0.00 H new