USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.387 (180deg=-0.387) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -112:sc= 0.668 (180deg=-2.66!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.447 8.409 -0.092 1.00 0.00 N ATOM 2 CA GLY A 1 5.064 9.438 -1.030 1.00 0.00 C ATOM 3 C GLY A 1 4.824 8.906 -2.431 1.00 0.00 C ATOM 4 O GLY A 1 3.941 9.391 -3.133 1.00 0.00 O ATOM 0 H2 GLY A 1 5.597 8.833 0.846 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.158 9.928 -0.673 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.844 10.198 -1.065 1.00 0.00 H new ATOM 8 N THR A 2 5.608 7.917 -2.853 1.00 0.00 N ATOM 9 CA THR A 2 5.446 7.361 -4.196 1.00 0.00 C ATOM 10 C THR A 2 4.681 6.041 -4.154 1.00 0.00 C ATOM 11 O THR A 2 5.186 5.059 -3.636 1.00 0.00 O ATOM 12 CB THR A 2 6.816 7.142 -4.863 1.00 0.00 C ATOM 13 OG1 THR A 2 7.603 8.335 -4.746 1.00 0.00 O ATOM 14 CG2 THR A 2 6.657 6.780 -6.334 1.00 0.00 C ATOM 0 H THR A 2 6.349 7.490 -2.297 1.00 0.00 H new ATOM 0 HA THR A 2 4.874 8.079 -4.783 1.00 0.00 H new ATOM 0 HB THR A 2 7.316 6.316 -4.357 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.476 8.194 -5.169 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.640 6.631 -6.780 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.076 5.862 -6.422 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.141 7.587 -6.854 1.00 0.00 H new ATOM 22 N PRO A 3 3.452 5.999 -4.703 1.00 0.00 N ATOM 23 CA PRO A 3 2.621 4.786 -4.716 1.00 0.00 C ATOM 24 C PRO A 3 3.380 3.559 -5.218 1.00 0.00 C ATOM 25 O PRO A 3 4.032 3.603 -6.259 1.00 0.00 O ATOM 26 CB PRO A 3 1.468 5.137 -5.669 1.00 0.00 C ATOM 27 CG PRO A 3 1.865 6.420 -6.325 1.00 0.00 C ATOM 28 CD PRO A 3 2.772 7.120 -5.357 1.00 0.00 C ATOM 0 HA PRO A 3 2.288 4.519 -3.713 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.316 4.350 -6.407 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.530 5.249 -5.125 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.374 6.233 -7.270 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.990 7.030 -6.550 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.474 7.783 -5.863 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.215 7.729 -4.645 1.00 0.00 H new ATOM 36 N CYS A 4 3.297 2.471 -4.459 1.00 0.00 N ATOM 37 CA CYS A 4 3.986 1.230 -4.806 1.00 0.00 C ATOM 38 C CYS A 4 3.178 0.409 -5.805 1.00 0.00 C ATOM 39 O CYS A 4 3.491 -0.749 -6.071 1.00 0.00 O ATOM 40 CB CYS A 4 4.246 0.416 -3.535 1.00 0.00 C ATOM 41 SG CYS A 4 5.035 1.385 -2.205 1.00 0.00 S ATOM 0 H CYS A 4 2.757 2.422 -3.595 1.00 0.00 H new ATOM 0 HA CYS A 4 4.936 1.482 -5.277 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.301 0.014 -3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.881 -0.435 -3.781 1.00 0.00 H new ATOM 46 N GLY A 5 2.141 1.027 -6.361 1.00 0.00 N ATOM 47 CA GLY A 5 1.298 0.352 -7.327 1.00 0.00 C ATOM 48 C GLY A 5 0.527 -0.797 -6.712 1.00 0.00 C ATOM 49 O GLY A 5 0.191 -1.764 -7.393 1.00 0.00 O ATOM 0 H GLY A 5 1.869 1.989 -6.157 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.598 1.068 -7.758 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.914 -0.023 -8.145 1.00 0.00 H new ATOM 53 N GLU A 6 0.241 -0.684 -5.424 1.00 0.00 N ATOM 54 CA GLU A 6 -0.498 -1.712 -4.714 1.00 0.00 C ATOM 55 C GLU A 6 -1.579 -1.071 -3.853 1.00 0.00 C ATOM 56 O GLU A 6 -1.479 0.100 -3.474 1.00 0.00 O ATOM 57 CB GLU A 6 0.441 -2.565 -3.860 1.00 0.00 C ATOM 58 CG GLU A 6 1.042 -1.815 -2.689 1.00 0.00 C ATOM 59 CD GLU A 6 2.068 -2.633 -1.933 1.00 0.00 C ATOM 60 OE1 GLU A 6 1.760 -3.787 -1.569 1.00 0.00 O ATOM 61 OE2 GLU A 6 3.171 -2.108 -1.683 1.00 0.00 O ATOM 0 H GLU A 6 0.512 0.114 -4.849 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.973 -2.368 -5.443 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.107 -3.430 -3.485 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.246 -2.946 -4.489 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.509 -0.899 -3.051 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.246 -1.518 -2.006 1.00 0.00 H new ATOM 68 N SER A 7 -2.616 -1.832 -3.568 1.00 0.00 N ATOM 69 CA SER A 7 -3.730 -1.339 -2.781 1.00 0.00 C ATOM 70 C SER A 7 -4.000 -2.202 -1.560 1.00 0.00 C ATOM 71 O SER A 7 -3.697 -3.393 -1.533 1.00 0.00 O ATOM 72 CB SER A 7 -4.984 -1.253 -3.645 1.00 0.00 C ATOM 73 OG SER A 7 -5.067 -2.350 -4.541 1.00 0.00 O ATOM 0 H SER A 7 -2.711 -2.801 -3.872 1.00 0.00 H new ATOM 0 HA SER A 7 -3.460 -0.345 -2.424 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.868 -1.234 -3.007 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.977 -0.320 -4.208 1.00 0.00 H new ATOM 0 HG SER A 7 -5.881 -2.270 -5.081 1.00 0.00 H new ATOM 79 N CYS A 8 -4.588 -1.569 -0.566 1.00 0.00 N ATOM 80 CA CYS A 8 -4.941 -2.212 0.689 1.00 0.00 C ATOM 81 C CYS A 8 -6.415 -1.966 0.999 1.00 0.00 C ATOM 82 O CYS A 8 -6.778 -1.591 2.111 1.00 0.00 O ATOM 83 CB CYS A 8 -4.056 -1.661 1.810 1.00 0.00 C ATOM 84 SG CYS A 8 -3.804 0.146 1.717 1.00 0.00 S ATOM 0 H CYS A 8 -4.839 -0.581 -0.605 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.779 -3.287 0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.505 -1.908 2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.086 -2.158 1.774 1.00 0.00 H new ATOM 89 N VAL A 9 -7.256 -2.154 -0.013 1.00 0.00 N ATOM 90 CA VAL A 9 -8.690 -1.930 0.124 1.00 0.00 C ATOM 91 C VAL A 9 -9.350 -2.990 0.998 1.00 0.00 C ATOM 92 O VAL A 9 -10.124 -2.676 1.898 1.00 0.00 O ATOM 93 CB VAL A 9 -9.388 -1.912 -1.249 1.00 0.00 C ATOM 94 CG1 VAL A 9 -10.828 -1.436 -1.118 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.621 -1.047 -2.239 1.00 0.00 C ATOM 0 H VAL A 9 -6.967 -2.462 -0.941 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.803 -0.957 0.602 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.401 -2.932 -1.633 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.301 -1.432 -2.100 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.374 -2.107 -0.456 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.842 -0.428 -0.704 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.135 -1.051 -3.200 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.565 -0.026 -1.862 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.614 -1.444 -2.364 1.00 0.00 H new ATOM 105 N TYR A 10 -9.047 -4.242 0.711 1.00 0.00 N ATOM 106 CA TYR A 10 -9.620 -5.359 1.458 1.00 0.00 C ATOM 107 C TYR A 10 -8.633 -5.908 2.480 1.00 0.00 C ATOM 108 O TYR A 10 -8.976 -6.128 3.638 1.00 0.00 O ATOM 109 CB TYR A 10 -10.054 -6.483 0.510 1.00 0.00 C ATOM 110 CG TYR A 10 -11.289 -6.169 -0.309 1.00 0.00 C ATOM 111 CD1 TYR A 10 -11.308 -5.113 -1.213 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.438 -6.940 -0.182 1.00 0.00 C ATOM 113 CE1 TYR A 10 -12.434 -4.833 -1.961 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.569 -6.667 -0.928 1.00 0.00 C ATOM 115 CZ TYR A 10 -13.562 -5.613 -1.815 1.00 0.00 C ATOM 116 OH TYR A 10 -14.684 -5.338 -2.560 1.00 0.00 O ATOM 0 H TYR A 10 -8.407 -4.517 -0.034 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.494 -4.979 1.987 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.231 -6.708 -0.168 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.240 -7.384 1.095 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.426 -4.501 -1.332 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.447 -7.767 0.512 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -12.432 -4.007 -2.657 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.453 -7.277 -0.816 1.00 0.00 H new ATOM 0 HH TYR A 10 -15.389 -5.981 -2.339 1.00 0.00 H new ATOM 126 N ILE A 11 -7.408 -6.138 2.035 1.00 0.00 N ATOM 127 CA ILE A 11 -6.367 -6.672 2.898 1.00 0.00 C ATOM 128 C ILE A 11 -5.130 -5.787 2.847 1.00 0.00 C ATOM 129 O ILE A 11 -4.912 -5.082 1.860 1.00 0.00 O ATOM 130 CB ILE A 11 -5.979 -8.114 2.497 1.00 0.00 C ATOM 131 CG1 ILE A 11 -5.579 -8.174 1.018 1.00 0.00 C ATOM 132 CG2 ILE A 11 -7.127 -9.074 2.787 1.00 0.00 C ATOM 133 CD1 ILE A 11 -5.078 -9.531 0.575 1.00 0.00 C ATOM 0 H ILE A 11 -7.109 -5.962 1.076 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.765 -6.691 3.913 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.119 -8.419 3.093 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.439 -7.897 0.407 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.803 -7.432 0.831 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.838 -10.085 2.499 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.359 -9.052 3.852 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.006 -8.772 2.218 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.815 -9.494 -0.482 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.198 -9.802 1.159 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.859 -10.275 0.729 1.00 0.00 H new ATOM 145 N PRO A 12 -4.305 -5.807 3.906 1.00 0.00 N ATOM 146 CA PRO A 12 -3.088 -5.004 3.966 1.00 0.00 C ATOM 147 C PRO A 12 -2.068 -5.440 2.922 1.00 0.00 C ATOM 148 O PRO A 12 -2.070 -6.588 2.471 1.00 0.00 O ATOM 149 CB PRO A 12 -2.538 -5.237 5.375 1.00 0.00 C ATOM 150 CG PRO A 12 -3.636 -5.909 6.135 1.00 0.00 C ATOM 151 CD PRO A 12 -4.490 -6.614 5.120 1.00 0.00 C ATOM 0 HA PRO A 12 -3.295 -3.954 3.760 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.644 -5.859 5.348 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.256 -4.295 5.846 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.230 -6.616 6.858 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.222 -5.180 6.695 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.169 -7.645 4.971 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.536 -6.646 5.426 1.00 0.00 H new ATOM 159 N CYS A 13 -1.213 -4.513 2.543 1.00 0.00 N ATOM 160 CA CYS A 13 -0.186 -4.766 1.543 1.00 0.00 C ATOM 161 C CYS A 13 0.850 -5.766 2.037 1.00 0.00 C ATOM 162 O CYS A 13 1.427 -5.607 3.120 1.00 0.00 O ATOM 163 CB CYS A 13 0.484 -3.452 1.163 1.00 0.00 C ATOM 164 SG CYS A 13 -0.668 -2.262 0.398 1.00 0.00 S ATOM 0 H CYS A 13 -1.207 -3.564 2.916 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.664 -5.203 0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.923 -3.003 2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.302 -3.654 0.471 1.00 0.00 H new ATOM 169 N ILE A 14 1.086 -6.793 1.233 1.00 0.00 N ATOM 170 CA ILE A 14 2.055 -7.816 1.570 1.00 0.00 C ATOM 171 C ILE A 14 3.471 -7.261 1.450 1.00 0.00 C ATOM 172 O ILE A 14 3.844 -6.699 0.423 1.00 0.00 O ATOM 173 CB ILE A 14 1.887 -9.078 0.684 1.00 0.00 C ATOM 174 CG1 ILE A 14 2.967 -10.115 1.014 1.00 0.00 C ATOM 175 CG2 ILE A 14 1.916 -8.714 -0.797 1.00 0.00 C ATOM 176 CD1 ILE A 14 2.811 -11.421 0.262 1.00 0.00 C ATOM 0 H ILE A 14 0.615 -6.937 0.340 1.00 0.00 H new ATOM 0 HA ILE A 14 1.878 -8.116 2.603 1.00 0.00 H new ATOM 0 HB ILE A 14 0.913 -9.518 0.900 1.00 0.00 H new ATOM 0 HG12 ILE A 14 3.946 -9.691 0.788 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.947 -10.318 2.085 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.796 -9.617 -1.396 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.103 -8.022 -1.018 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.869 -8.243 -1.037 1.00 0.00 H new ATOM 0 HD11 ILE A 14 3.611 -12.103 0.548 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.848 -11.869 0.506 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.862 -11.232 -0.810 1.00 0.00 H new ATOM 188 N SER A 15 4.241 -7.414 2.521 1.00 0.00 N ATOM 189 CA SER A 15 5.618 -6.932 2.581 1.00 0.00 C ATOM 190 C SER A 15 5.688 -5.401 2.555 1.00 0.00 C ATOM 191 O SER A 15 6.760 -4.828 2.355 1.00 0.00 O ATOM 192 CB SER A 15 6.449 -7.528 1.439 1.00 0.00 C ATOM 193 OG SER A 15 6.373 -8.945 1.446 1.00 0.00 O ATOM 0 H SER A 15 3.928 -7.877 3.375 1.00 0.00 H new ATOM 0 HA SER A 15 6.038 -7.263 3.531 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.090 -7.145 0.484 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.488 -7.215 1.538 1.00 0.00 H new ATOM 0 HG SER A 15 6.909 -9.305 0.709 1.00 0.00 H new ATOM 199 N GLY A 16 4.547 -4.740 2.786 1.00 0.00 N ATOM 200 CA GLY A 16 4.508 -3.282 2.804 1.00 0.00 C ATOM 201 C GLY A 16 5.487 -2.681 3.804 1.00 0.00 C ATOM 202 O GLY A 16 5.815 -1.500 3.730 1.00 0.00 O ATOM 0 H GLY A 16 3.649 -5.191 2.961 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.735 -2.904 1.807 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.498 -2.952 3.047 1.00 0.00 H new ATOM 206 N VAL A 17 5.969 -3.515 4.725 1.00 0.00 N ATOM 207 CA VAL A 17 6.932 -3.102 5.747 1.00 0.00 C ATOM 208 C VAL A 17 8.186 -2.495 5.115 1.00 0.00 C ATOM 209 O VAL A 17 8.947 -1.787 5.771 1.00 0.00 O ATOM 210 CB VAL A 17 7.331 -4.297 6.647 1.00 0.00 C ATOM 211 CG1 VAL A 17 8.136 -3.833 7.854 1.00 0.00 C ATOM 212 CG2 VAL A 17 6.097 -5.068 7.094 1.00 0.00 C ATOM 0 H VAL A 17 5.703 -4.498 4.784 1.00 0.00 H new ATOM 0 HA VAL A 17 6.447 -2.342 6.360 1.00 0.00 H new ATOM 0 HB VAL A 17 7.962 -4.963 6.057 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.402 -4.694 8.467 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.044 -3.334 7.516 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.539 -3.138 8.444 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.399 -5.904 7.725 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.439 -4.407 7.658 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.568 -5.447 6.219 1.00 0.00 H new ATOM 222 N ILE A 18 8.375 -2.766 3.828 1.00 0.00 N ATOM 223 CA ILE A 18 9.517 -2.239 3.077 1.00 0.00 C ATOM 224 C ILE A 18 9.543 -0.715 3.118 1.00 0.00 C ATOM 225 O ILE A 18 10.600 -0.085 3.052 1.00 0.00 O ATOM 226 CB ILE A 18 9.495 -2.720 1.604 1.00 0.00 C ATOM 227 CG1 ILE A 18 9.584 -4.247 1.536 1.00 0.00 C ATOM 228 CG2 ILE A 18 10.626 -2.090 0.799 1.00 0.00 C ATOM 229 CD1 ILE A 18 10.855 -4.818 2.131 1.00 0.00 C ATOM 0 H ILE A 18 7.748 -3.352 3.276 1.00 0.00 H new ATOM 0 HA ILE A 18 10.419 -2.622 3.554 1.00 0.00 H new ATOM 0 HB ILE A 18 8.549 -2.402 1.165 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.727 -4.674 2.057 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.511 -4.559 0.494 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.583 -2.447 -0.230 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.521 -1.005 0.811 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.584 -2.366 1.240 1.00 0.00 H new ATOM 0 HD11 ILE A 18 10.841 -5.904 2.044 1.00 0.00 H new ATOM 0 HD12 ILE A 18 11.718 -4.422 1.595 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.922 -4.539 3.183 1.00 0.00 H new ATOM 241 N GLY A 19 8.370 -0.139 3.234 1.00 0.00 N ATOM 242 CA GLY A 19 8.245 1.299 3.290 1.00 0.00 C ATOM 243 C GLY A 19 6.878 1.733 2.844 1.00 0.00 C ATOM 244 O GLY A 19 6.405 2.818 3.187 1.00 0.00 O ATOM 0 H GLY A 19 7.486 -0.645 3.292 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.428 1.645 4.307 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.003 1.759 2.656 1.00 0.00 H new ATOM 248 N CYS A 20 6.244 0.872 2.071 1.00 0.00 N ATOM 249 CA CYS A 20 4.909 1.148 1.559 1.00 0.00 C ATOM 250 C CYS A 20 3.890 1.166 2.692 1.00 0.00 C ATOM 251 O CYS A 20 3.710 0.187 3.413 1.00 0.00 O ATOM 252 CB CYS A 20 4.508 0.124 0.506 1.00 0.00 C ATOM 253 SG CYS A 20 5.689 -0.005 -0.877 1.00 0.00 S ATOM 0 H CYS A 20 6.630 -0.027 1.782 1.00 0.00 H new ATOM 0 HA CYS A 20 4.927 2.133 1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.409 -0.852 0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.527 0.387 0.111 1.00 0.00 H new ATOM 258 N SER A 21 3.233 2.294 2.843 1.00 0.00 N ATOM 259 CA SER A 21 2.237 2.468 3.883 1.00 0.00 C ATOM 260 C SER A 21 0.847 2.563 3.284 1.00 0.00 C ATOM 261 O SER A 21 0.657 3.198 2.244 1.00 0.00 O ATOM 262 CB SER A 21 2.541 3.728 4.687 1.00 0.00 C ATOM 263 OG SER A 21 3.876 3.715 5.163 1.00 0.00 O ATOM 0 H SER A 21 3.371 3.114 2.253 1.00 0.00 H new ATOM 0 HA SER A 21 2.271 1.601 4.543 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.381 4.609 4.065 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.852 3.803 5.528 1.00 0.00 H new ATOM 0 HG SER A 21 4.049 4.533 5.674 1.00 0.00 H new ATOM 269 N CYS A 22 -0.121 1.938 3.937 1.00 0.00 N ATOM 270 CA CYS A 22 -1.492 1.965 3.459 1.00 0.00 C ATOM 271 C CYS A 22 -2.058 3.376 3.572 1.00 0.00 C ATOM 272 O CYS A 22 -2.296 3.877 4.669 1.00 0.00 O ATOM 273 CB CYS A 22 -2.353 0.974 4.249 1.00 0.00 C ATOM 274 SG CYS A 22 -4.056 0.796 3.623 1.00 0.00 S ATOM 0 H CYS A 22 0.018 1.408 4.797 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.504 1.668 2.410 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.869 -0.002 4.234 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.393 1.294 5.290 1.00 0.00 H new ATOM 279 N THR A 23 -2.256 4.014 2.430 1.00 0.00 N ATOM 280 CA THR A 23 -2.780 5.364 2.385 1.00 0.00 C ATOM 281 C THR A 23 -4.083 5.392 1.598 1.00 0.00 C ATOM 282 O THR A 23 -4.081 5.320 0.371 1.00 0.00 O ATOM 283 CB THR A 23 -1.765 6.322 1.732 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.449 6.043 2.231 1.00 0.00 O ATOM 285 CG2 THR A 23 -2.124 7.773 2.020 1.00 0.00 C ATOM 0 H THR A 23 -2.058 3.611 1.514 1.00 0.00 H new ATOM 0 HA THR A 23 -2.965 5.692 3.408 1.00 0.00 H new ATOM 0 HB THR A 23 -1.790 6.168 0.653 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.195 6.652 1.813 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.393 8.429 1.548 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.115 7.989 1.621 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.122 7.942 3.097 1.00 0.00 H new ATOM 293 N ASP A 24 -5.187 5.480 2.328 1.00 0.00 N ATOM 294 CA ASP A 24 -6.526 5.510 1.745 1.00 0.00 C ATOM 295 C ASP A 24 -6.713 4.413 0.699 1.00 0.00 C ATOM 296 O ASP A 24 -6.962 4.684 -0.473 1.00 0.00 O ATOM 297 CB ASP A 24 -6.861 6.879 1.149 1.00 0.00 C ATOM 298 CG ASP A 24 -8.358 7.041 0.952 1.00 0.00 C ATOM 299 OD1 ASP A 24 -9.107 6.919 1.949 1.00 0.00 O ATOM 300 OD2 ASP A 24 -8.806 7.256 -0.191 1.00 0.00 O ATOM 0 H ASP A 24 -5.181 5.533 3.347 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.222 5.321 2.562 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.491 7.665 1.807 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.351 6.997 0.193 1.00 0.00 H new ATOM 305 N LYS A 25 -6.597 3.169 1.158 1.00 0.00 N ATOM 306 CA LYS A 25 -6.768 1.971 0.323 1.00 0.00 C ATOM 307 C LYS A 25 -5.624 1.757 -0.674 1.00 0.00 C ATOM 308 O LYS A 25 -5.644 0.782 -1.420 1.00 0.00 O ATOM 309 CB LYS A 25 -8.104 2.002 -0.445 1.00 0.00 C ATOM 310 CG LYS A 25 -9.310 2.413 0.390 1.00 0.00 C ATOM 311 CD LYS A 25 -9.863 3.748 -0.088 1.00 0.00 C ATOM 312 CE LYS A 25 -10.852 4.349 0.893 1.00 0.00 C ATOM 313 NZ LYS A 25 -11.070 5.797 0.627 1.00 0.00 N ATOM 0 H LYS A 25 -6.379 2.956 2.132 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.763 1.135 1.022 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.009 2.691 -1.284 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.289 1.013 -0.864 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.083 1.648 0.323 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.025 2.486 1.439 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.039 4.445 -0.242 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.350 3.612 -1.053 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.802 3.818 0.826 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.484 4.216 1.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.673 6.357 1.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.600 6.061 -0.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.090 5.986 0.548 1.00 0.00 H new ATOM 327 N VAL A 26 -4.631 2.639 -0.700 1.00 0.00 N ATOM 328 CA VAL A 26 -3.510 2.481 -1.633 1.00 0.00 C ATOM 329 C VAL A 26 -2.179 2.652 -0.905 1.00 0.00 C ATOM 330 O VAL A 26 -1.979 3.632 -0.201 1.00 0.00 O ATOM 331 CB VAL A 26 -3.586 3.498 -2.798 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.448 3.278 -3.785 1.00 0.00 C ATOM 333 CG2 VAL A 26 -4.928 3.414 -3.510 1.00 0.00 C ATOM 0 H VAL A 26 -4.574 3.460 -0.098 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.577 1.475 -2.047 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.486 4.497 -2.374 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.523 4.004 -4.594 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.494 3.402 -3.273 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.512 2.270 -4.195 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.954 4.139 -4.324 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.064 2.411 -3.914 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.729 3.632 -2.804 1.00 0.00 H new ATOM 343 N CYS A 27 -1.267 1.703 -1.058 1.00 0.00 N ATOM 344 CA CYS A 27 0.023 1.804 -0.379 1.00 0.00 C ATOM 345 C CYS A 27 1.004 2.712 -1.121 1.00 0.00 C ATOM 346 O CYS A 27 1.253 2.549 -2.320 1.00 0.00 O ATOM 347 CB CYS A 27 0.629 0.424 -0.142 1.00 0.00 C ATOM 348 SG CYS A 27 -0.164 -0.484 1.226 1.00 0.00 S ATOM 0 H CYS A 27 -1.388 0.869 -1.633 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.167 2.267 0.589 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.546 -0.164 -1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.692 0.533 0.071 1.00 0.00 H new ATOM 353 N TYR A 28 1.568 3.662 -0.383 1.00 0.00 N ATOM 354 CA TYR A 28 2.537 4.602 -0.929 1.00 0.00 C ATOM 355 C TYR A 28 3.894 4.381 -0.283 1.00 0.00 C ATOM 356 O TYR A 28 3.987 4.092 0.908 1.00 0.00 O ATOM 357 CB TYR A 28 2.120 6.057 -0.690 1.00 0.00 C ATOM 358 CG TYR A 28 0.938 6.534 -1.509 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.282 5.877 -1.471 1.00 0.00 C ATOM 360 CD2 TYR A 28 1.049 7.658 -2.317 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.357 6.322 -2.215 1.00 0.00 C ATOM 362 CE2 TYR A 28 -0.019 8.111 -3.065 1.00 0.00 C ATOM 363 CZ TYR A 28 -1.221 7.438 -3.011 1.00 0.00 C ATOM 364 OH TYR A 28 -2.289 7.884 -3.754 1.00 0.00 O ATOM 0 H TYR A 28 1.366 3.801 0.607 1.00 0.00 H new ATOM 0 HA TYR A 28 2.587 4.424 -2.003 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.883 6.181 0.367 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.973 6.702 -0.903 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.394 5.002 -0.849 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.989 8.188 -2.361 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.300 5.797 -2.173 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.086 8.987 -3.688 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.026 8.682 -4.259 1.00 0.00 H new ATOM 374 N LEU A 29 4.933 4.553 -1.067 1.00 0.00 N ATOM 375 CA LEU A 29 6.296 4.412 -0.598 1.00 0.00 C ATOM 376 C LEU A 29 6.793 5.772 -0.157 1.00 0.00 C ATOM 377 O LEU A 29 7.456 6.481 -0.920 1.00 0.00 O ATOM 378 CB LEU A 29 7.201 3.844 -1.698 1.00 0.00 C ATOM 379 CG LEU A 29 8.654 3.584 -1.288 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.727 2.506 -0.218 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.483 3.190 -2.501 1.00 0.00 C ATOM 0 H LEU A 29 4.858 4.796 -2.055 1.00 0.00 H new ATOM 0 HA LEU A 29 6.321 3.714 0.239 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.769 2.908 -2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.198 4.536 -2.540 1.00 0.00 H new ATOM 0 HG LEU A 29 9.064 4.504 -0.871 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.768 2.337 0.058 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.166 2.826 0.660 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.300 1.581 -0.604 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.513 3.008 -2.194 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.071 2.283 -2.944 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.460 3.996 -3.235 1.00 0.00 H new ATOM 393 N ASN A 30 6.423 6.137 1.066 1.00 0.00 N ATOM 394 CA ASN A 30 6.793 7.423 1.656 1.00 0.00 C ATOM 395 C ASN A 30 6.481 8.581 0.714 1.00 0.00 C ATOM 396 O ASN A 30 7.163 9.604 0.717 1.00 0.00 O ATOM 397 CB ASN A 30 8.278 7.428 2.020 1.00 0.00 C ATOM 398 CG ASN A 30 8.611 6.415 3.100 1.00 0.00 C ATOM 399 OD1 ASN A 30 8.167 6.536 4.237 1.00 0.00 O ATOM 400 ND2 ASN A 30 9.387 5.400 2.744 1.00 0.00 N ATOM 0 H ASN A 30 5.857 5.550 1.679 1.00 0.00 H new ATOM 0 HA ASN A 30 6.200 7.558 2.560 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.869 7.213 1.129 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.563 8.424 2.359 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.635 4.684 3.427 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.736 5.336 1.788 1.00 0.00 H new