USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 360 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.03 F(o=-1.3,f=-0.03) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN :FLIP amide:sc= 0.398 F(o=-1.2,f=0.4) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 69:sc= 0.333 USER MOD Single : A 10 TYR OH : rot 136:sc= 0.0489 USER MOD Single : A 19 HIS : no HE2:sc= -15.6! C(o=-16!,f=-22!) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0474 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.306 K(o=-0.31,f=-2.6!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -160:sc= -0.89 USER MOD Single : A 39 LYS NZ :NH3+ -113:sc= -7.6! (180deg=-9.81!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.568 1.594 -5.163 1.00 34.51 N ATOM 2 CA GLY A 1 -1.259 1.922 -5.700 1.00 62.44 C ATOM 3 C GLY A 1 -0.514 0.659 -6.139 1.00 11.01 C ATOM 4 O GLY A 1 -0.051 0.570 -7.275 1.00 11.10 O ATOM 0 H1 GLY A 1 -3.053 2.467 -4.873 1.00 34.51 H new ATOM 0 H2 GLY A 1 -3.131 1.111 -5.892 1.00 34.51 H new ATOM 0 H3 GLY A 1 -2.459 0.968 -4.339 1.00 34.51 H new ATOM 0 HA2 GLY A 1 -1.369 2.597 -6.549 1.00 62.44 H new ATOM 0 HA3 GLY A 1 -0.675 2.450 -4.946 1.00 62.44 H new ATOM 8 N ILE A 2 -0.422 -0.286 -5.215 1.00 3.12 N ATOM 9 CA ILE A 2 0.259 -1.540 -5.492 1.00 11.53 C ATOM 10 C ILE A 2 -0.472 -2.680 -4.780 1.00 52.22 C ATOM 11 O ILE A 2 -0.443 -2.771 -3.554 1.00 13.11 O ATOM 12 CB ILE A 2 1.741 -1.437 -5.126 1.00 40.41 C ATOM 13 CG1 ILE A 2 2.451 -2.776 -5.332 1.00 32.42 C ATOM 14 CG2 ILE A 2 1.919 -0.906 -3.702 1.00 31.30 C ATOM 15 CD1 ILE A 2 2.531 -3.132 -6.818 1.00 2.23 C ATOM 0 H ILE A 2 -0.808 -0.209 -4.274 1.00 3.12 H new ATOM 0 HA ILE A 2 0.232 -1.760 -6.559 1.00 11.53 H new ATOM 0 HB ILE A 2 2.209 -0.718 -5.798 1.00 40.41 H new ATOM 0 HG12 ILE A 2 3.455 -2.727 -4.912 1.00 32.42 H new ATOM 0 HG13 ILE A 2 1.918 -3.561 -4.795 1.00 32.42 H new ATOM 0 HG21 ILE A 2 2.982 -0.843 -3.467 1.00 31.30 H new ATOM 0 HG22 ILE A 2 1.471 0.084 -3.624 1.00 31.30 H new ATOM 0 HG23 ILE A 2 1.432 -1.581 -2.998 1.00 31.30 H new ATOM 0 HD11 ILE A 2 3.040 -4.088 -6.936 1.00 2.23 H new ATOM 0 HD12 ILE A 2 1.524 -3.204 -7.230 1.00 2.23 H new ATOM 0 HD13 ILE A 2 3.085 -2.358 -7.348 1.00 2.23 H new ATOM 27 N ILE A 3 -1.111 -3.521 -5.580 1.00 44.14 N ATOM 28 CA ILE A 3 -1.848 -4.652 -5.043 1.00 11.54 C ATOM 29 C ILE A 3 -1.175 -5.952 -5.486 1.00 45.30 C ATOM 30 O ILE A 3 -0.501 -6.608 -4.693 1.00 45.42 O ATOM 31 CB ILE A 3 -3.325 -4.561 -5.430 1.00 54.14 C ATOM 32 CG1 ILE A 3 -4.050 -3.509 -4.588 1.00 21.22 C ATOM 33 CG2 ILE A 3 -4.001 -5.931 -5.342 1.00 24.15 C ATOM 34 CD1 ILE A 3 -4.393 -4.058 -3.202 1.00 32.43 C ATOM 0 H ILE A 3 -1.133 -3.442 -6.597 1.00 44.14 H new ATOM 0 HA ILE A 3 -1.826 -4.638 -3.953 1.00 11.54 H new ATOM 0 HB ILE A 3 -3.385 -4.238 -6.469 1.00 54.14 H new ATOM 0 HG12 ILE A 3 -3.423 -2.623 -4.487 1.00 21.22 H new ATOM 0 HG13 ILE A 3 -4.963 -3.197 -5.096 1.00 21.22 H new ATOM 0 HG21 ILE A 3 -5.050 -5.838 -5.622 1.00 24.15 H new ATOM 0 HG22 ILE A 3 -3.505 -6.626 -6.020 1.00 24.15 H new ATOM 0 HG23 ILE A 3 -3.930 -6.307 -4.321 1.00 24.15 H new ATOM 0 HD11 ILE A 3 -4.908 -3.291 -2.624 1.00 32.43 H new ATOM 0 HD12 ILE A 3 -5.040 -4.929 -3.306 1.00 32.43 H new ATOM 0 HD13 ILE A 3 -3.476 -4.346 -2.688 1.00 32.43 H new ATOM 46 N ASN A 4 -1.380 -6.286 -6.752 1.00 12.44 N ATOM 47 CA ASN A 4 -0.801 -7.496 -7.310 1.00 52.40 C ATOM 48 C ASN A 4 0.068 -7.131 -8.515 1.00 3.22 C ATOM 49 O ASN A 4 -0.109 -6.072 -9.115 1.00 3.43 O ATOM 50 CB ASN A 4 -1.891 -8.458 -7.787 1.00 44.14 C ATOM 51 CG ASN A 4 -1.465 -9.913 -7.583 1.00 63.21 C ATOM 52 OD1 ASN A 4 -0.645 -10.374 -8.524 1.00 53.23 O flip ATOM 53 ND2 ASN A 4 -1.854 -10.574 -6.634 1.00 33.13 N flip ATOM 0 H ASN A 4 -1.939 -5.739 -7.407 1.00 12.44 H new ATOM 0 HA ASN A 4 -0.210 -7.978 -6.531 1.00 52.40 H new ATOM 0 HB2 ASN A 4 -2.815 -8.266 -7.241 1.00 44.14 H new ATOM 0 HB3 ASN A 4 -2.101 -8.281 -8.842 1.00 44.14 H new ATOM 0 HD21 ASN A 4 -2.483 -10.159 -5.947 1.00 33.13 H new ATOM 0 HD22 ASN A 4 -1.550 -11.542 -6.528 1.00 33.13 H new ATOM 60 N THR A 5 0.989 -8.029 -8.833 1.00 42.41 N ATOM 61 CA THR A 5 1.887 -7.814 -9.956 1.00 32.45 C ATOM 62 C THR A 5 1.783 -8.973 -10.950 1.00 4.15 C ATOM 63 O THR A 5 1.936 -10.134 -10.573 1.00 53.02 O ATOM 64 CB THR A 5 3.298 -7.614 -9.401 1.00 24.15 C ATOM 65 OG1 THR A 5 3.409 -8.593 -8.371 1.00 60.43 O ATOM 66 CG2 THR A 5 3.455 -6.282 -8.665 1.00 51.52 C ATOM 0 H THR A 5 1.133 -8.906 -8.333 1.00 42.41 H new ATOM 0 HA THR A 5 1.613 -6.920 -10.517 1.00 32.45 H new ATOM 0 HB THR A 5 4.018 -7.665 -10.217 1.00 24.15 H new ATOM 0 HG1 THR A 5 4.296 -8.534 -7.958 1.00 60.43 H new ATOM 0 HG21 THR A 5 4.475 -6.191 -8.291 1.00 51.52 H new ATOM 0 HG22 THR A 5 3.245 -5.461 -9.350 1.00 51.52 H new ATOM 0 HG23 THR A 5 2.757 -6.244 -7.828 1.00 51.52 H new ATOM 74 N LEU A 6 1.525 -8.617 -12.199 1.00 42.13 N ATOM 75 CA LEU A 6 1.400 -9.612 -13.250 1.00 73.33 C ATOM 76 C LEU A 6 0.221 -10.535 -12.934 1.00 61.44 C ATOM 77 O LEU A 6 0.152 -11.110 -11.849 1.00 14.21 O ATOM 78 CB LEU A 6 2.724 -10.352 -13.449 1.00 2.03 C ATOM 79 CG LEU A 6 2.946 -10.972 -14.830 1.00 33.43 C ATOM 80 CD1 LEU A 6 4.343 -11.585 -14.938 1.00 24.13 C ATOM 81 CD2 LEU A 6 1.848 -11.987 -15.157 1.00 43.24 C ATOM 0 H LEU A 6 1.399 -7.653 -12.507 1.00 42.13 H new ATOM 0 HA LEU A 6 1.184 -9.132 -14.205 1.00 73.33 H new ATOM 0 HB2 LEU A 6 3.539 -9.657 -13.250 1.00 2.03 H new ATOM 0 HB3 LEU A 6 2.791 -11.144 -12.703 1.00 2.03 H new ATOM 0 HG LEU A 6 2.885 -10.179 -15.575 1.00 33.43 H new ATOM 0 HD11 LEU A 6 4.474 -12.019 -15.929 1.00 24.13 H new ATOM 0 HD12 LEU A 6 5.093 -10.811 -14.778 1.00 24.13 H new ATOM 0 HD13 LEU A 6 4.458 -12.363 -14.183 1.00 24.13 H new ATOM 0 HD21 LEU A 6 2.029 -12.413 -16.144 1.00 43.24 H new ATOM 0 HD22 LEU A 6 1.854 -12.782 -14.412 1.00 43.24 H new ATOM 0 HD23 LEU A 6 0.878 -11.489 -15.149 1.00 43.24 H new ATOM 93 N GLN A 7 -0.676 -10.649 -13.902 1.00 72.14 N ATOM 94 CA GLN A 7 -1.848 -11.493 -13.741 1.00 53.31 C ATOM 95 C GLN A 7 -2.289 -12.054 -15.095 1.00 0.53 C ATOM 96 O GLN A 7 -2.051 -13.223 -15.393 1.00 53.12 O ATOM 97 CB GLN A 7 -2.988 -10.725 -13.069 1.00 0.15 C ATOM 98 CG GLN A 7 -2.635 -10.376 -11.621 1.00 61.12 C ATOM 99 CD GLN A 7 -2.627 -11.628 -10.742 1.00 22.21 C ATOM 100 OE1 GLN A 7 -3.803 -11.907 -10.187 1.00 54.40 O flip ATOM 101 NE2 GLN A 7 -1.619 -12.297 -10.578 1.00 21.21 N flip ATOM 0 H GLN A 7 -0.615 -10.171 -14.801 1.00 72.14 H new ATOM 0 HA GLN A 7 -1.584 -12.328 -13.092 1.00 53.31 H new ATOM 0 HB2 GLN A 7 -3.195 -9.812 -13.627 1.00 0.15 H new ATOM 0 HB3 GLN A 7 -3.898 -11.325 -13.091 1.00 0.15 H new ATOM 0 HG2 GLN A 7 -1.657 -9.897 -11.587 1.00 61.12 H new ATOM 0 HG3 GLN A 7 -3.356 -9.657 -11.230 1.00 61.12 H new ATOM 0 HE21 GLN A 7 -0.748 -12.027 -11.034 1.00 21.21 H new ATOM 0 HE22 GLN A 7 -1.648 -13.126 -9.985 1.00 21.21 H new ATOM 110 N LYS A 8 -2.923 -11.193 -15.878 1.00 33.34 N ATOM 111 CA LYS A 8 -3.399 -11.588 -17.192 1.00 73.34 C ATOM 112 C LYS A 8 -4.242 -10.458 -17.786 1.00 10.51 C ATOM 113 O LYS A 8 -3.759 -9.687 -18.614 1.00 64.20 O ATOM 114 CB LYS A 8 -4.134 -12.928 -17.116 1.00 13.00 C ATOM 115 CG LYS A 8 -4.827 -13.097 -15.762 1.00 53.33 C ATOM 116 CD LYS A 8 -6.335 -13.287 -15.938 1.00 72.32 C ATOM 117 CE LYS A 8 -7.116 -12.451 -14.922 1.00 23.41 C ATOM 118 NZ LYS A 8 -7.663 -13.315 -13.852 1.00 21.03 N ATOM 0 H LYS A 8 -3.118 -10.224 -15.627 1.00 33.34 H new ATOM 0 HA LYS A 8 -2.559 -11.749 -17.868 1.00 73.34 H new ATOM 0 HB2 LYS A 8 -4.872 -12.988 -17.916 1.00 13.00 H new ATOM 0 HB3 LYS A 8 -3.428 -13.744 -17.272 1.00 13.00 H new ATOM 0 HG2 LYS A 8 -4.407 -13.956 -15.239 1.00 53.33 H new ATOM 0 HG3 LYS A 8 -4.637 -12.222 -15.140 1.00 53.33 H new ATOM 0 HD2 LYS A 8 -6.625 -13.001 -16.949 1.00 72.32 H new ATOM 0 HD3 LYS A 8 -6.589 -14.340 -15.819 1.00 72.32 H new ATOM 0 HE2 LYS A 8 -6.464 -11.693 -14.488 1.00 23.41 H new ATOM 0 HE3 LYS A 8 -7.928 -11.924 -15.423 1.00 23.41 H new ATOM 0 HZ1 LYS A 8 -8.190 -12.732 -13.171 1.00 21.03 H new ATOM 0 HZ2 LYS A 8 -8.301 -14.022 -14.269 1.00 21.03 H new ATOM 0 HZ3 LYS A 8 -6.883 -13.798 -13.363 1.00 21.03 H new ATOM 132 N TYR A 9 -5.488 -10.394 -17.339 1.00 43.31 N ATOM 133 CA TYR A 9 -6.402 -9.370 -17.816 1.00 12.04 C ATOM 134 C TYR A 9 -5.699 -8.016 -17.928 1.00 1.20 C ATOM 135 O TYR A 9 -6.129 -7.150 -18.689 1.00 22.30 O ATOM 136 CB TYR A 9 -7.509 -9.271 -16.764 1.00 0.30 C ATOM 137 CG TYR A 9 -7.082 -8.565 -15.476 1.00 3.14 C ATOM 138 CD1 TYR A 9 -5.928 -8.954 -14.826 1.00 4.51 C ATOM 139 CD2 TYR A 9 -7.850 -7.540 -14.963 1.00 51.50 C ATOM 140 CE1 TYR A 9 -5.525 -8.289 -13.613 1.00 74.23 C ATOM 141 CE2 TYR A 9 -7.448 -6.875 -13.750 1.00 61.24 C ATOM 142 CZ TYR A 9 -6.305 -7.283 -13.135 1.00 54.34 C ATOM 143 OH TYR A 9 -5.926 -6.655 -11.990 1.00 65.32 O ATOM 0 H TYR A 9 -5.886 -11.034 -16.652 1.00 43.31 H new ATOM 0 HA TYR A 9 -6.785 -9.627 -18.804 1.00 12.04 H new ATOM 0 HB2 TYR A 9 -8.358 -8.739 -17.194 1.00 0.30 H new ATOM 0 HB3 TYR A 9 -7.854 -10.276 -16.518 1.00 0.30 H new ATOM 0 HD1 TYR A 9 -5.327 -9.757 -15.227 1.00 4.51 H new ATOM 0 HD2 TYR A 9 -8.753 -7.236 -15.471 1.00 51.50 H new ATOM 0 HE1 TYR A 9 -4.624 -8.583 -13.095 1.00 74.23 H new ATOM 0 HE2 TYR A 9 -8.040 -6.071 -13.338 1.00 61.24 H new ATOM 0 HH TYR A 9 -5.111 -6.136 -12.156 1.00 65.32 H new ATOM 153 N TYR A 10 -4.629 -7.875 -17.159 1.00 14.22 N ATOM 154 CA TYR A 10 -3.862 -6.641 -17.162 1.00 54.44 C ATOM 155 C TYR A 10 -2.379 -6.916 -16.909 1.00 61.22 C ATOM 156 O TYR A 10 -1.620 -6.003 -16.589 1.00 10.24 O ATOM 157 CB TYR A 10 -4.416 -5.797 -16.012 1.00 43.13 C ATOM 158 CG TYR A 10 -3.688 -6.004 -14.683 1.00 3.33 C ATOM 159 CD1 TYR A 10 -3.176 -7.245 -14.362 1.00 4.41 C ATOM 160 CD2 TYR A 10 -3.543 -4.949 -13.804 1.00 22.40 C ATOM 161 CE1 TYR A 10 -2.490 -7.439 -13.110 1.00 73.25 C ATOM 162 CE2 TYR A 10 -2.858 -5.144 -12.553 1.00 24.04 C ATOM 163 CZ TYR A 10 -2.365 -6.379 -12.268 1.00 31.34 C ATOM 164 OH TYR A 10 -1.718 -6.563 -11.086 1.00 21.13 O ATOM 0 H TYR A 10 -4.275 -8.595 -16.529 1.00 14.22 H new ATOM 0 HA TYR A 10 -3.946 -6.140 -18.126 1.00 54.44 H new ATOM 0 HB2 TYR A 10 -4.357 -4.744 -16.287 1.00 43.13 H new ATOM 0 HB3 TYR A 10 -5.472 -6.033 -15.877 1.00 43.13 H new ATOM 0 HD1 TYR A 10 -3.290 -8.070 -15.049 1.00 4.41 H new ATOM 0 HD2 TYR A 10 -3.943 -3.978 -14.055 1.00 22.40 H new ATOM 0 HE1 TYR A 10 -2.084 -8.405 -12.846 1.00 73.25 H new ATOM 0 HE2 TYR A 10 -2.738 -4.328 -11.856 1.00 24.04 H new ATOM 0 HH TYR A 10 -1.111 -5.810 -10.925 1.00 21.13 H new ATOM 174 N CYS A 11 -2.010 -8.179 -17.063 1.00 21.43 N ATOM 175 CA CYS A 11 -0.631 -8.587 -16.855 1.00 3.23 C ATOM 176 C CYS A 11 0.280 -7.573 -17.550 1.00 52.21 C ATOM 177 O CYS A 11 0.005 -7.155 -18.674 1.00 63.31 O ATOM 178 CB CYS A 11 -0.381 -10.012 -17.351 1.00 31.42 C ATOM 179 SG CYS A 11 1.375 -10.417 -17.672 1.00 14.13 S ATOM 0 H CYS A 11 -2.642 -8.934 -17.330 1.00 21.43 H new ATOM 0 HA CYS A 11 -0.411 -8.601 -15.788 1.00 3.23 H new ATOM 0 HB2 CYS A 11 -0.772 -10.712 -16.613 1.00 31.42 H new ATOM 0 HB3 CYS A 11 -0.948 -10.167 -18.269 1.00 31.42 H new ATOM 184 N ARG A 12 1.345 -7.206 -16.853 1.00 31.13 N ATOM 185 CA ARG A 12 2.297 -6.249 -17.389 1.00 45.12 C ATOM 186 C ARG A 12 3.372 -5.929 -16.348 1.00 63.33 C ATOM 187 O ARG A 12 3.663 -6.750 -15.479 1.00 50.40 O ATOM 188 CB ARG A 12 1.600 -4.953 -17.807 1.00 1.35 C ATOM 189 CG ARG A 12 2.234 -4.372 -19.072 1.00 4.42 C ATOM 190 CD ARG A 12 2.292 -2.844 -19.004 1.00 70.15 C ATOM 191 NE ARG A 12 2.827 -2.301 -20.273 1.00 23.40 N ATOM 192 CZ ARG A 12 4.102 -2.429 -20.666 1.00 51.11 C ATOM 193 NH1 ARG A 12 4.980 -3.081 -19.892 1.00 33.31 N ATOM 194 NH2 ARG A 12 4.499 -1.904 -21.833 1.00 52.04 N ATOM 0 H ARG A 12 1.570 -7.555 -15.921 1.00 31.13 H new ATOM 0 HA ARG A 12 2.760 -6.699 -18.268 1.00 45.12 H new ATOM 0 HB2 ARG A 12 0.542 -5.145 -17.982 1.00 1.35 H new ATOM 0 HB3 ARG A 12 1.662 -4.225 -16.998 1.00 1.35 H new ATOM 0 HG2 ARG A 12 3.240 -4.773 -19.196 1.00 4.42 H new ATOM 0 HG3 ARG A 12 1.659 -4.679 -19.945 1.00 4.42 H new ATOM 0 HD2 ARG A 12 1.296 -2.442 -18.818 1.00 70.15 H new ATOM 0 HD3 ARG A 12 2.922 -2.532 -18.171 1.00 70.15 H new ATOM 0 HE ARG A 12 2.186 -1.798 -20.886 1.00 23.40 H new ATOM 0 HH11 ARG A 12 4.678 -3.480 -19.003 1.00 33.31 H new ATOM 0 HH12 ARG A 12 5.950 -3.178 -20.192 1.00 33.31 H new ATOM 0 HH21 ARG A 12 3.831 -1.407 -22.422 1.00 52.04 H new ATOM 0 HH22 ARG A 12 5.469 -2.001 -22.132 1.00 52.04 H new ATOM 208 N VAL A 13 3.933 -4.735 -16.471 1.00 63.40 N ATOM 209 CA VAL A 13 4.970 -4.297 -15.552 1.00 33.34 C ATOM 210 C VAL A 13 4.871 -2.782 -15.363 1.00 31.22 C ATOM 211 O VAL A 13 4.909 -2.290 -14.236 1.00 42.44 O ATOM 212 CB VAL A 13 6.342 -4.749 -16.056 1.00 52.32 C ATOM 213 CG1 VAL A 13 6.536 -6.252 -15.846 1.00 52.34 C ATOM 214 CG2 VAL A 13 6.537 -4.370 -17.526 1.00 22.33 C ATOM 0 H VAL A 13 3.689 -4.057 -17.193 1.00 63.40 H new ATOM 0 HA VAL A 13 4.832 -4.756 -14.573 1.00 33.34 H new ATOM 0 HB VAL A 13 7.102 -4.230 -15.472 1.00 52.32 H new ATOM 0 HG11 VAL A 13 7.519 -6.547 -16.213 1.00 52.34 H new ATOM 0 HG12 VAL A 13 6.461 -6.484 -14.784 1.00 52.34 H new ATOM 0 HG13 VAL A 13 5.766 -6.798 -16.392 1.00 52.34 H new ATOM 0 HG21 VAL A 13 7.520 -4.702 -17.860 1.00 22.33 H new ATOM 0 HG22 VAL A 13 5.767 -4.849 -18.131 1.00 22.33 H new ATOM 0 HG23 VAL A 13 6.463 -3.288 -17.636 1.00 22.33 H new ATOM 224 N ARG A 14 4.746 -2.085 -16.483 1.00 33.53 N ATOM 225 CA ARG A 14 4.641 -0.636 -16.455 1.00 21.51 C ATOM 226 C ARG A 14 4.199 -0.110 -17.822 1.00 4.21 C ATOM 227 O ARG A 14 5.000 -0.044 -18.754 1.00 34.12 O ATOM 228 CB ARG A 14 5.977 0.005 -16.076 1.00 45.04 C ATOM 229 CG ARG A 14 5.762 1.347 -15.374 1.00 40.34 C ATOM 230 CD ARG A 14 6.572 1.425 -14.078 1.00 72.45 C ATOM 231 NE ARG A 14 6.064 2.525 -13.229 1.00 41.23 N ATOM 232 CZ ARG A 14 4.960 2.443 -12.474 1.00 5.22 C ATOM 233 NH1 ARG A 14 4.242 1.312 -12.457 1.00 44.11 N ATOM 234 NH2 ARG A 14 4.575 3.493 -11.735 1.00 31.52 N ATOM 0 H ARG A 14 4.715 -2.497 -17.416 1.00 33.53 H new ATOM 0 HA ARG A 14 3.898 -0.371 -15.703 1.00 21.51 H new ATOM 0 HB2 ARG A 14 6.534 -0.666 -15.422 1.00 45.04 H new ATOM 0 HB3 ARG A 14 6.581 0.152 -16.971 1.00 45.04 H new ATOM 0 HG2 ARG A 14 6.054 2.160 -16.039 1.00 40.34 H new ATOM 0 HG3 ARG A 14 4.703 1.480 -15.154 1.00 40.34 H new ATOM 0 HD2 ARG A 14 6.505 0.479 -13.540 1.00 72.45 H new ATOM 0 HD3 ARG A 14 7.625 1.588 -14.307 1.00 72.45 H new ATOM 0 HE ARG A 14 6.587 3.401 -13.218 1.00 41.23 H new ATOM 0 HH11 ARG A 14 4.536 0.513 -13.019 1.00 44.11 H new ATOM 0 HH12 ARG A 14 3.402 1.250 -11.882 1.00 44.11 H new ATOM 0 HH21 ARG A 14 5.122 4.354 -11.748 1.00 31.52 H new ATOM 0 HH22 ARG A 14 3.735 3.431 -11.160 1.00 31.52 H new ATOM 248 N GLY A 15 2.927 0.252 -17.898 1.00 62.12 N ATOM 249 CA GLY A 15 2.370 0.771 -19.136 1.00 34.33 C ATOM 250 C GLY A 15 1.080 0.036 -19.506 1.00 55.22 C ATOM 251 O GLY A 15 0.369 -0.457 -18.632 1.00 32.12 O ATOM 0 H GLY A 15 2.266 0.196 -17.123 1.00 62.12 H new ATOM 0 HA2 GLY A 15 2.168 1.837 -19.030 1.00 34.33 H new ATOM 0 HA3 GLY A 15 3.098 0.663 -19.940 1.00 34.33 H new ATOM 255 N ALA A 16 0.816 -0.013 -20.804 1.00 23.32 N ATOM 256 CA ALA A 16 -0.376 -0.679 -21.301 1.00 23.33 C ATOM 257 C ALA A 16 -0.213 -2.192 -21.142 1.00 21.31 C ATOM 258 O ALA A 16 0.770 -2.767 -21.607 1.00 40.35 O ATOM 259 CB ALA A 16 -0.622 -0.269 -22.754 1.00 3.31 C ATOM 0 H ALA A 16 1.407 0.398 -21.526 1.00 23.32 H new ATOM 0 HA ALA A 16 -1.251 -0.379 -20.725 1.00 23.33 H new ATOM 0 HB1 ALA A 16 -1.516 -0.769 -23.127 1.00 3.31 H new ATOM 0 HB2 ALA A 16 -0.760 0.811 -22.809 1.00 3.31 H new ATOM 0 HB3 ALA A 16 0.235 -0.557 -23.363 1.00 3.31 H new ATOM 265 N ILE A 17 -1.192 -2.795 -20.483 1.00 1.40 N ATOM 266 CA ILE A 17 -1.170 -4.230 -20.257 1.00 4.20 C ATOM 267 C ILE A 17 -1.012 -4.950 -21.597 1.00 73.44 C ATOM 268 O ILE A 17 -1.440 -4.443 -22.633 1.00 51.00 O ATOM 269 CB ILE A 17 -2.404 -4.667 -19.465 1.00 4.31 C ATOM 270 CG1 ILE A 17 -3.604 -4.876 -20.391 1.00 4.12 C ATOM 271 CG2 ILE A 17 -2.713 -3.676 -18.341 1.00 3.22 C ATOM 272 CD1 ILE A 17 -3.941 -3.591 -21.150 1.00 11.14 C ATOM 0 H ILE A 17 -2.006 -2.315 -20.098 1.00 1.40 H new ATOM 0 HA ILE A 17 -0.313 -4.506 -19.643 1.00 4.20 H new ATOM 0 HB ILE A 17 -2.187 -5.627 -18.997 1.00 4.31 H new ATOM 0 HG12 ILE A 17 -3.386 -5.675 -21.100 1.00 4.12 H new ATOM 0 HG13 ILE A 17 -4.467 -5.195 -19.807 1.00 4.12 H new ATOM 0 HG21 ILE A 17 -3.594 -4.010 -17.794 1.00 3.22 H new ATOM 0 HG22 ILE A 17 -1.863 -3.621 -17.661 1.00 3.22 H new ATOM 0 HG23 ILE A 17 -2.902 -2.690 -18.767 1.00 3.22 H new ATOM 0 HD11 ILE A 17 -4.797 -3.767 -21.801 1.00 11.14 H new ATOM 0 HD12 ILE A 17 -4.182 -2.801 -20.439 1.00 11.14 H new ATOM 0 HD13 ILE A 17 -3.084 -3.288 -21.752 1.00 11.14 H new ATOM 284 N CYS A 18 -0.397 -6.122 -21.534 1.00 73.34 N ATOM 285 CA CYS A 18 -0.178 -6.918 -22.730 1.00 52.24 C ATOM 286 C CYS A 18 0.365 -5.998 -23.826 1.00 75.32 C ATOM 287 O CYS A 18 0.605 -4.816 -23.587 1.00 14.13 O ATOM 288 CB CYS A 18 -1.453 -7.640 -23.171 1.00 12.21 C ATOM 289 SG CYS A 18 -2.884 -6.545 -23.489 1.00 52.35 S ATOM 0 H CYS A 18 -0.043 -6.540 -20.673 1.00 73.34 H new ATOM 0 HA CYS A 18 0.550 -7.701 -22.520 1.00 52.24 H new ATOM 0 HB2 CYS A 18 -1.238 -8.206 -24.077 1.00 12.21 H new ATOM 0 HB3 CYS A 18 -1.729 -8.362 -22.402 1.00 12.21 H new ATOM 294 N HIS A 19 0.542 -6.576 -25.005 1.00 70.21 N ATOM 295 CA HIS A 19 1.052 -5.823 -26.138 1.00 71.45 C ATOM 296 C HIS A 19 -0.045 -4.904 -26.679 1.00 2.41 C ATOM 297 O HIS A 19 -1.198 -5.313 -26.805 1.00 23.50 O ATOM 298 CB HIS A 19 1.616 -6.764 -27.205 1.00 44.54 C ATOM 299 CG HIS A 19 2.215 -6.053 -28.396 1.00 4.45 C ATOM 300 ND1 HIS A 19 1.557 -5.042 -29.074 1.00 61.14 N ATOM 301 CD2 HIS A 19 3.417 -6.216 -29.019 1.00 63.12 C ATOM 302 CE1 HIS A 19 2.337 -4.624 -30.061 1.00 34.22 C ATOM 303 NE2 HIS A 19 3.489 -5.353 -30.025 1.00 72.43 N ATOM 0 H HIS A 19 0.341 -7.557 -25.200 1.00 70.21 H new ATOM 0 HA HIS A 19 1.881 -5.192 -25.817 1.00 71.45 H new ATOM 0 HB2 HIS A 19 2.379 -7.396 -26.751 1.00 44.54 H new ATOM 0 HB3 HIS A 19 0.820 -7.423 -27.551 1.00 44.54 H new ATOM 0 HD1 HIS A 19 0.630 -4.680 -28.852 1.00 61.14 H new ATOM 0 HD2 HIS A 19 4.181 -6.927 -28.741 1.00 63.12 H new ATOM 0 HE1 HIS A 19 2.102 -3.843 -30.769 1.00 34.22 H new ATOM 312 N PRO A 20 0.364 -3.645 -26.992 1.00 14.31 N ATOM 313 CA PRO A 20 -0.571 -2.663 -27.516 1.00 21.31 C ATOM 314 C PRO A 20 -0.909 -2.955 -28.979 1.00 40.24 C ATOM 315 O PRO A 20 -0.036 -3.333 -29.759 1.00 5.24 O ATOM 316 CB PRO A 20 0.117 -1.322 -27.321 1.00 13.11 C ATOM 317 CG PRO A 20 1.592 -1.634 -27.126 1.00 34.12 C ATOM 318 CD PRO A 20 1.721 -3.124 -26.856 1.00 32.22 C ATOM 0 HA PRO A 20 -1.532 -2.681 -27.002 1.00 21.31 H new ATOM 0 HB2 PRO A 20 -0.034 -0.676 -28.186 1.00 13.11 H new ATOM 0 HB3 PRO A 20 -0.289 -0.797 -26.456 1.00 13.11 H new ATOM 0 HG2 PRO A 20 2.162 -1.356 -28.013 1.00 34.12 H new ATOM 0 HG3 PRO A 20 1.997 -1.059 -26.294 1.00 34.12 H new ATOM 0 HD2 PRO A 20 2.400 -3.598 -27.565 1.00 32.22 H new ATOM 0 HD3 PRO A 20 2.119 -3.313 -25.859 1.00 32.22 H new ATOM 326 N VAL A 21 -2.179 -2.768 -29.309 1.00 4.32 N ATOM 327 CA VAL A 21 -2.643 -3.006 -30.665 1.00 1.41 C ATOM 328 C VAL A 21 -2.875 -4.505 -30.864 1.00 43.24 C ATOM 329 O VAL A 21 -3.988 -4.929 -31.171 1.00 43.03 O ATOM 330 CB VAL A 21 -1.651 -2.415 -31.669 1.00 25.41 C ATOM 331 CG1 VAL A 21 -2.309 -2.209 -33.034 1.00 54.22 C ATOM 332 CG2 VAL A 21 -1.053 -1.108 -31.145 1.00 23.11 C ATOM 0 H VAL A 21 -2.901 -2.454 -28.660 1.00 4.32 H new ATOM 0 HA VAL A 21 -3.595 -2.504 -30.837 1.00 1.41 H new ATOM 0 HB VAL A 21 -0.837 -3.129 -31.795 1.00 25.41 H new ATOM 0 HG11 VAL A 21 -1.582 -1.788 -33.729 1.00 54.22 H new ATOM 0 HG12 VAL A 21 -2.663 -3.167 -33.416 1.00 54.22 H new ATOM 0 HG13 VAL A 21 -3.152 -1.525 -32.932 1.00 54.22 H new ATOM 0 HG21 VAL A 21 -0.351 -0.709 -31.878 1.00 23.11 H new ATOM 0 HG22 VAL A 21 -1.851 -0.385 -30.976 1.00 23.11 H new ATOM 0 HG23 VAL A 21 -0.530 -1.297 -30.208 1.00 23.11 H new ATOM 342 N PHE A 22 -1.806 -5.266 -30.682 1.00 4.22 N ATOM 343 CA PHE A 22 -1.879 -6.709 -30.838 1.00 4.42 C ATOM 344 C PHE A 22 -0.703 -7.396 -30.140 1.00 50.20 C ATOM 345 O PHE A 22 -0.026 -6.787 -29.313 1.00 22.31 O ATOM 346 CB PHE A 22 -1.807 -7.000 -32.338 1.00 31.40 C ATOM 347 CG PHE A 22 -0.382 -7.087 -32.888 1.00 22.43 C ATOM 348 CD1 PHE A 22 0.625 -6.405 -32.279 1.00 13.22 C ATOM 349 CD2 PHE A 22 -0.122 -7.847 -33.985 1.00 65.31 C ATOM 350 CE1 PHE A 22 1.947 -6.486 -32.789 1.00 43.50 C ATOM 351 CE2 PHE A 22 1.201 -7.928 -34.495 1.00 62.03 C ATOM 352 CZ PHE A 22 2.208 -7.245 -33.886 1.00 73.35 C ATOM 0 H PHE A 22 -0.884 -4.911 -30.428 1.00 4.22 H new ATOM 0 HA PHE A 22 -2.800 -7.086 -30.394 1.00 4.42 H new ATOM 0 HB2 PHE A 22 -2.321 -7.939 -32.540 1.00 31.40 H new ATOM 0 HB3 PHE A 22 -2.346 -6.219 -32.875 1.00 31.40 H new ATOM 0 HD1 PHE A 22 0.419 -5.802 -31.407 1.00 13.22 H new ATOM 0 HD2 PHE A 22 -0.921 -8.389 -34.468 1.00 65.31 H new ATOM 0 HE1 PHE A 22 2.746 -5.944 -32.305 1.00 43.50 H new ATOM 0 HE2 PHE A 22 1.408 -8.532 -35.366 1.00 62.03 H new ATOM 0 HZ PHE A 22 3.214 -7.306 -34.274 1.00 73.35 H new ATOM 362 N CYS A 23 -0.497 -8.654 -30.499 1.00 63.32 N ATOM 363 CA CYS A 23 0.585 -9.431 -29.918 1.00 3.41 C ATOM 364 C CYS A 23 1.321 -10.151 -31.049 1.00 45.23 C ATOM 365 O CYS A 23 0.693 -10.750 -31.921 1.00 25.03 O ATOM 366 CB CYS A 23 0.074 -10.407 -28.857 1.00 30.40 C ATOM 367 SG CYS A 23 1.341 -10.981 -27.668 1.00 1.03 S ATOM 0 H CYS A 23 -1.061 -9.155 -31.185 1.00 63.32 H new ATOM 0 HA CYS A 23 1.277 -8.766 -29.402 1.00 3.41 H new ATOM 0 HB2 CYS A 23 -0.734 -9.929 -28.303 1.00 30.40 H new ATOM 0 HB3 CYS A 23 -0.354 -11.275 -29.358 1.00 30.40 H new ATOM 372 N PRO A 24 2.678 -10.066 -30.998 1.00 31.22 N ATOM 373 CA PRO A 24 3.506 -10.703 -32.008 1.00 3.34 C ATOM 374 C PRO A 24 3.558 -12.218 -31.799 1.00 42.43 C ATOM 375 O PRO A 24 2.621 -12.806 -31.262 1.00 62.44 O ATOM 376 CB PRO A 24 4.867 -10.038 -31.876 1.00 51.04 C ATOM 377 CG PRO A 24 4.884 -9.391 -30.501 1.00 53.32 C ATOM 378 CD PRO A 24 3.456 -9.365 -29.981 1.00 31.14 C ATOM 0 HA PRO A 24 3.112 -10.577 -33.016 1.00 3.34 H new ATOM 0 HB2 PRO A 24 5.670 -10.769 -31.973 1.00 51.04 H new ATOM 0 HB3 PRO A 24 5.016 -9.295 -32.659 1.00 51.04 H new ATOM 0 HG2 PRO A 24 5.527 -9.952 -29.823 1.00 53.32 H new ATOM 0 HG3 PRO A 24 5.287 -8.380 -30.560 1.00 53.32 H new ATOM 0 HD2 PRO A 24 3.378 -9.859 -29.013 1.00 31.14 H new ATOM 0 HD3 PRO A 24 3.102 -8.343 -29.847 1.00 31.14 H new ATOM 386 N ARG A 25 4.663 -12.805 -32.235 1.00 30.01 N ATOM 387 CA ARG A 25 4.850 -14.240 -32.103 1.00 35.02 C ATOM 388 C ARG A 25 6.242 -14.545 -31.547 1.00 32.33 C ATOM 389 O ARG A 25 7.131 -13.697 -31.590 1.00 42.31 O ATOM 390 CB ARG A 25 4.681 -14.944 -33.451 1.00 14.23 C ATOM 391 CG ARG A 25 3.287 -15.562 -33.576 1.00 15.23 C ATOM 392 CD ARG A 25 3.199 -16.473 -34.802 1.00 15.31 C ATOM 393 NE ARG A 25 3.242 -15.662 -36.039 1.00 40.40 N ATOM 394 CZ ARG A 25 3.328 -16.177 -37.273 1.00 34.32 C ATOM 395 NH1 ARG A 25 3.379 -17.506 -37.442 1.00 4.54 N ATOM 396 NH2 ARG A 25 3.361 -15.365 -38.338 1.00 5.32 N ATOM 0 H ARG A 25 5.438 -12.313 -32.680 1.00 30.01 H new ATOM 0 HA ARG A 25 4.091 -14.611 -31.415 1.00 35.02 H new ATOM 0 HB2 ARG A 25 4.841 -14.231 -34.260 1.00 14.23 H new ATOM 0 HB3 ARG A 25 5.438 -15.721 -33.557 1.00 14.23 H new ATOM 0 HG2 ARG A 25 3.057 -16.133 -32.677 1.00 15.23 H new ATOM 0 HG3 ARG A 25 2.540 -14.772 -33.652 1.00 15.23 H new ATOM 0 HD2 ARG A 25 4.024 -17.186 -34.796 1.00 15.31 H new ATOM 0 HD3 ARG A 25 2.276 -17.053 -34.769 1.00 15.31 H new ATOM 0 HE ARG A 25 3.204 -14.647 -35.946 1.00 40.40 H new ATOM 0 HH11 ARG A 25 3.352 -18.125 -36.631 1.00 4.54 H new ATOM 0 HH12 ARG A 25 3.444 -17.899 -38.381 1.00 4.54 H new ATOM 0 HH21 ARG A 25 3.321 -14.354 -38.210 1.00 5.32 H new ATOM 0 HH22 ARG A 25 3.426 -15.758 -39.277 1.00 5.32 H new ATOM 410 N ARG A 26 6.387 -15.760 -31.037 1.00 44.41 N ATOM 411 CA ARG A 26 7.656 -16.187 -30.473 1.00 64.32 C ATOM 412 C ARG A 26 7.928 -15.453 -29.159 1.00 34.04 C ATOM 413 O ARG A 26 8.873 -15.781 -28.444 1.00 23.22 O ATOM 414 CB ARG A 26 8.808 -15.922 -31.445 1.00 2.14 C ATOM 415 CG ARG A 26 9.494 -17.228 -31.852 1.00 11.40 C ATOM 416 CD ARG A 26 9.725 -17.277 -33.364 1.00 3.14 C ATOM 417 NE ARG A 26 8.519 -17.800 -34.043 1.00 63.05 N ATOM 418 CZ ARG A 26 8.082 -19.061 -33.932 1.00 34.54 C ATOM 419 NH1 ARG A 26 8.748 -19.937 -33.166 1.00 50.43 N ATOM 420 NH2 ARG A 26 6.977 -19.448 -34.585 1.00 43.00 N ATOM 0 H ARG A 26 5.647 -16.461 -31.003 1.00 44.41 H new ATOM 0 HA ARG A 26 7.591 -17.259 -30.287 1.00 64.32 H new ATOM 0 HB2 ARG A 26 8.430 -15.414 -32.332 1.00 2.14 H new ATOM 0 HB3 ARG A 26 9.534 -15.255 -30.980 1.00 2.14 H new ATOM 0 HG2 ARG A 26 10.447 -17.320 -31.332 1.00 11.40 H new ATOM 0 HG3 ARG A 26 8.881 -18.076 -31.546 1.00 11.40 H new ATOM 0 HD2 ARG A 26 9.959 -16.280 -33.737 1.00 3.14 H new ATOM 0 HD3 ARG A 26 10.583 -17.911 -33.589 1.00 3.14 H new ATOM 0 HE ARG A 26 7.987 -17.160 -34.633 1.00 63.05 H new ATOM 0 HH11 ARG A 26 9.588 -19.643 -32.667 1.00 50.43 H new ATOM 0 HH12 ARG A 26 8.415 -20.897 -33.082 1.00 50.43 H new ATOM 0 HH21 ARG A 26 6.469 -18.782 -35.167 1.00 43.00 H new ATOM 0 HH22 ARG A 26 6.645 -20.409 -34.500 1.00 43.00 H new ATOM 434 N TYR A 27 7.081 -14.473 -28.880 1.00 33.14 N ATOM 435 CA TYR A 27 7.217 -13.690 -27.663 1.00 42.45 C ATOM 436 C TYR A 27 7.291 -14.596 -26.433 1.00 14.43 C ATOM 437 O TYR A 27 8.336 -15.179 -26.148 1.00 54.32 O ATOM 438 CB TYR A 27 5.956 -12.828 -27.573 1.00 41.02 C ATOM 439 CG TYR A 27 4.687 -13.530 -28.061 1.00 41.51 C ATOM 440 CD1 TYR A 27 4.614 -14.908 -28.055 1.00 4.44 C ATOM 441 CD2 TYR A 27 3.615 -12.784 -28.508 1.00 33.14 C ATOM 442 CE1 TYR A 27 3.420 -15.568 -28.514 1.00 10.12 C ATOM 443 CE2 TYR A 27 2.420 -13.444 -28.967 1.00 22.32 C ATOM 444 CZ TYR A 27 2.382 -14.804 -28.947 1.00 52.33 C ATOM 445 OH TYR A 27 1.254 -15.427 -29.381 1.00 33.20 O ATOM 0 H TYR A 27 6.298 -14.203 -29.476 1.00 33.14 H new ATOM 0 HA TYR A 27 8.129 -13.094 -27.690 1.00 42.45 H new ATOM 0 HB2 TYR A 27 5.813 -12.519 -26.538 1.00 41.02 H new ATOM 0 HB3 TYR A 27 6.106 -11.921 -28.159 1.00 41.02 H new ATOM 0 HD1 TYR A 27 5.453 -15.491 -27.706 1.00 4.44 H new ATOM 0 HD2 TYR A 27 3.672 -11.706 -28.514 1.00 33.14 H new ATOM 0 HE1 TYR A 27 3.350 -16.646 -28.514 1.00 10.12 H new ATOM 0 HE2 TYR A 27 1.574 -12.873 -29.319 1.00 22.32 H new ATOM 0 HH TYR A 27 0.596 -14.756 -29.659 1.00 33.20 H new ATOM 455 N LYS A 28 6.167 -14.686 -25.736 1.00 4.52 N ATOM 456 CA LYS A 28 6.091 -15.511 -24.542 1.00 42.33 C ATOM 457 C LYS A 28 4.823 -15.157 -23.763 1.00 1.31 C ATOM 458 O LYS A 28 4.712 -14.061 -23.216 1.00 0.41 O ATOM 459 CB LYS A 28 7.375 -15.383 -23.719 1.00 53.54 C ATOM 460 CG LYS A 28 8.199 -16.670 -23.785 1.00 34.25 C ATOM 461 CD LYS A 28 8.914 -16.931 -22.457 1.00 73.24 C ATOM 462 CE LYS A 28 9.432 -18.369 -22.387 1.00 70.04 C ATOM 463 NZ LYS A 28 8.550 -19.197 -21.534 1.00 4.30 N ATOM 0 H LYS A 28 5.302 -14.201 -25.975 1.00 4.52 H new ATOM 0 HA LYS A 28 6.017 -16.565 -24.811 1.00 42.33 H new ATOM 0 HB2 LYS A 28 7.968 -14.548 -24.091 1.00 53.54 H new ATOM 0 HB3 LYS A 28 7.126 -15.159 -22.682 1.00 53.54 H new ATOM 0 HG2 LYS A 28 7.548 -17.511 -24.023 1.00 34.25 H new ATOM 0 HG3 LYS A 28 8.932 -16.596 -24.589 1.00 34.25 H new ATOM 0 HD2 LYS A 28 9.745 -16.235 -22.345 1.00 73.24 H new ATOM 0 HD3 LYS A 28 8.230 -16.746 -21.629 1.00 73.24 H new ATOM 0 HE2 LYS A 28 9.481 -18.793 -23.390 1.00 70.04 H new ATOM 0 HE3 LYS A 28 10.446 -18.377 -21.988 1.00 70.04 H new ATOM 0 HZ1 LYS A 28 8.916 -20.170 -21.497 1.00 4.30 H new ATOM 0 HZ2 LYS A 28 8.524 -18.800 -20.573 1.00 4.30 H new ATOM 0 HZ3 LYS A 28 7.589 -19.203 -21.932 1.00 4.30 H new ATOM 477 N GLN A 29 3.899 -16.105 -23.737 1.00 34.40 N ATOM 478 CA GLN A 29 2.643 -15.907 -23.034 1.00 34.44 C ATOM 479 C GLN A 29 2.897 -15.719 -21.537 1.00 15.04 C ATOM 480 O GLN A 29 3.535 -16.557 -20.902 1.00 3.45 O ATOM 481 CB GLN A 29 1.684 -17.073 -23.285 1.00 20.14 C ATOM 482 CG GLN A 29 0.246 -16.685 -22.937 1.00 55.31 C ATOM 483 CD GLN A 29 -0.248 -17.451 -21.708 1.00 4.31 C ATOM 484 OE1 GLN A 29 0.311 -18.459 -21.307 1.00 40.34 O ATOM 485 NE2 GLN A 29 -1.322 -16.918 -21.134 1.00 14.03 N ATOM 0 H GLN A 29 3.995 -17.013 -24.192 1.00 34.40 H new ATOM 0 HA GLN A 29 2.172 -15.003 -23.420 1.00 34.44 H new ATOM 0 HB2 GLN A 29 1.740 -17.376 -24.331 1.00 20.14 H new ATOM 0 HB3 GLN A 29 1.987 -17.933 -22.688 1.00 20.14 H new ATOM 0 HG2 GLN A 29 0.191 -15.613 -22.748 1.00 55.31 H new ATOM 0 HG3 GLN A 29 -0.406 -16.893 -23.786 1.00 55.31 H new ATOM 0 HE21 GLN A 29 -1.741 -16.072 -21.521 1.00 14.03 H new ATOM 0 HE22 GLN A 29 -1.728 -17.355 -20.306 1.00 14.03 H new ATOM 494 N ILE A 30 2.383 -14.614 -21.016 1.00 42.14 N ATOM 495 CA ILE A 30 2.546 -14.305 -19.606 1.00 3.10 C ATOM 496 C ILE A 30 1.239 -13.727 -19.060 1.00 71.04 C ATOM 497 O ILE A 30 1.209 -13.181 -17.958 1.00 63.44 O ATOM 498 CB ILE A 30 3.757 -13.394 -19.394 1.00 2.04 C ATOM 499 CG1 ILE A 30 5.006 -13.977 -20.059 1.00 35.54 C ATOM 500 CG2 ILE A 30 3.978 -13.114 -17.906 1.00 2.32 C ATOM 501 CD1 ILE A 30 5.560 -15.151 -19.249 1.00 5.02 C ATOM 0 H ILE A 30 1.853 -13.922 -21.546 1.00 42.14 H new ATOM 0 HA ILE A 30 2.755 -15.212 -19.039 1.00 3.10 H new ATOM 0 HB ILE A 30 3.553 -12.438 -19.875 1.00 2.04 H new ATOM 0 HG12 ILE A 30 4.764 -14.309 -21.069 1.00 35.54 H new ATOM 0 HG13 ILE A 30 5.768 -13.203 -20.152 1.00 35.54 H new ATOM 0 HG21 ILE A 30 4.845 -12.464 -17.783 1.00 2.32 H new ATOM 0 HG22 ILE A 30 3.096 -12.625 -17.493 1.00 2.32 H new ATOM 0 HG23 ILE A 30 4.151 -14.053 -17.381 1.00 2.32 H new ATOM 0 HD11 ILE A 30 6.447 -15.547 -19.743 1.00 5.02 H new ATOM 0 HD12 ILE A 30 5.824 -14.810 -18.248 1.00 5.02 H new ATOM 0 HD13 ILE A 30 4.804 -15.933 -19.178 1.00 5.02 H new ATOM 513 N GLY A 31 0.190 -13.867 -19.857 1.00 55.30 N ATOM 514 CA GLY A 31 -1.118 -13.365 -19.468 1.00 24.42 C ATOM 515 C GLY A 31 -1.952 -12.998 -20.696 1.00 73.45 C ATOM 516 O GLY A 31 -1.505 -13.171 -21.829 1.00 51.02 O ATOM 0 H GLY A 31 0.219 -14.321 -20.770 1.00 55.30 H new ATOM 0 HA2 GLY A 31 -1.641 -14.120 -18.881 1.00 24.42 H new ATOM 0 HA3 GLY A 31 -1.000 -12.490 -18.829 1.00 24.42 H new ATOM 520 N THR A 32 -3.150 -12.499 -20.431 1.00 13.13 N ATOM 521 CA THR A 32 -4.052 -12.106 -21.501 1.00 24.14 C ATOM 522 C THR A 32 -4.986 -10.990 -21.028 1.00 63.43 C ATOM 523 O THR A 32 -5.550 -11.068 -19.938 1.00 4.02 O ATOM 524 CB THR A 32 -4.792 -13.357 -21.978 1.00 41.13 C ATOM 525 OG1 THR A 32 -4.933 -14.147 -20.801 1.00 72.52 O ATOM 526 CG2 THR A 32 -3.939 -14.223 -22.908 1.00 54.43 C ATOM 0 H THR A 32 -3.518 -12.358 -19.490 1.00 13.13 H new ATOM 0 HA THR A 32 -3.505 -11.692 -22.348 1.00 24.14 H new ATOM 0 HB THR A 32 -5.707 -13.063 -22.493 1.00 41.13 H new ATOM 0 HG1 THR A 32 -5.405 -14.978 -21.019 1.00 72.52 H new ATOM 0 HG21 THR A 32 -4.511 -15.098 -23.217 1.00 54.43 H new ATOM 0 HG22 THR A 32 -3.657 -13.644 -23.788 1.00 54.43 H new ATOM 0 HG23 THR A 32 -3.040 -14.545 -22.382 1.00 54.43 H new ATOM 534 N CYS A 33 -5.121 -9.978 -21.873 1.00 24.25 N ATOM 535 CA CYS A 33 -5.977 -8.848 -21.555 1.00 42.11 C ATOM 536 C CYS A 33 -7.324 -9.055 -22.251 1.00 24.23 C ATOM 537 O CYS A 33 -8.043 -8.094 -22.517 1.00 51.22 O ATOM 538 CB CYS A 33 -5.329 -7.519 -21.950 1.00 70.20 C ATOM 539 SG CYS A 33 -4.584 -7.495 -23.621 1.00 71.54 S ATOM 0 H CYS A 33 -4.652 -9.917 -22.777 1.00 24.25 H new ATOM 0 HA CYS A 33 -6.130 -8.796 -20.477 1.00 42.11 H new ATOM 0 HB2 CYS A 33 -6.081 -6.733 -21.892 1.00 70.20 H new ATOM 0 HB3 CYS A 33 -4.557 -7.276 -21.220 1.00 70.20 H new ATOM 544 N GLY A 34 -7.624 -10.316 -22.525 1.00 30.22 N ATOM 545 CA GLY A 34 -8.872 -10.662 -23.184 1.00 42.12 C ATOM 546 C GLY A 34 -8.815 -10.326 -24.676 1.00 12.12 C ATOM 547 O GLY A 34 -9.067 -11.185 -25.519 1.00 63.13 O ATOM 0 H GLY A 34 -7.024 -11.111 -22.303 1.00 30.22 H new ATOM 0 HA2 GLY A 34 -9.073 -11.725 -23.054 1.00 42.12 H new ATOM 0 HA3 GLY A 34 -9.696 -10.122 -22.717 1.00 42.12 H new ATOM 551 N LEU A 35 -8.483 -9.074 -24.956 1.00 32.14 N ATOM 552 CA LEU A 35 -8.390 -8.614 -26.331 1.00 13.03 C ATOM 553 C LEU A 35 -7.921 -9.768 -27.219 1.00 42.44 C ATOM 554 O LEU A 35 -7.023 -10.520 -26.844 1.00 0.33 O ATOM 555 CB LEU A 35 -7.505 -7.369 -26.420 1.00 73.05 C ATOM 556 CG LEU A 35 -8.233 -6.045 -26.662 1.00 41.05 C ATOM 557 CD1 LEU A 35 -7.798 -4.987 -25.647 1.00 11.13 C ATOM 558 CD2 LEU A 35 -8.040 -5.569 -28.104 1.00 35.12 C ATOM 0 H LEU A 35 -8.275 -8.364 -24.254 1.00 32.14 H new ATOM 0 HA LEU A 35 -9.369 -8.307 -26.698 1.00 13.03 H new ATOM 0 HB2 LEU A 35 -6.937 -7.284 -25.494 1.00 73.05 H new ATOM 0 HB3 LEU A 35 -6.784 -7.517 -27.224 1.00 73.05 H new ATOM 0 HG LEU A 35 -9.301 -6.211 -26.517 1.00 41.05 H new ATOM 0 HD11 LEU A 35 -8.330 -4.056 -25.841 1.00 11.13 H new ATOM 0 HD12 LEU A 35 -8.028 -5.333 -24.639 1.00 11.13 H new ATOM 0 HD13 LEU A 35 -6.725 -4.817 -25.736 1.00 11.13 H new ATOM 0 HD21 LEU A 35 -8.567 -4.626 -28.250 1.00 35.12 H new ATOM 0 HD22 LEU A 35 -6.978 -5.425 -28.300 1.00 35.12 H new ATOM 0 HD23 LEU A 35 -8.437 -6.317 -28.790 1.00 35.12 H new ATOM 570 N PRO A 36 -8.566 -9.874 -28.412 1.00 1.31 N ATOM 571 CA PRO A 36 -8.224 -10.923 -29.357 1.00 42.21 C ATOM 572 C PRO A 36 -6.900 -10.617 -30.061 1.00 12.41 C ATOM 573 O PRO A 36 -6.871 -9.871 -31.039 1.00 1.35 O ATOM 574 CB PRO A 36 -9.403 -10.991 -30.313 1.00 52.24 C ATOM 575 CG PRO A 36 -10.146 -9.674 -30.153 1.00 72.41 C ATOM 576 CD PRO A 36 -9.634 -9.001 -28.890 1.00 50.14 C ATOM 0 HA PRO A 36 -8.063 -11.887 -28.875 1.00 42.21 H new ATOM 0 HB2 PRO A 36 -9.065 -11.127 -31.340 1.00 52.24 H new ATOM 0 HB3 PRO A 36 -10.050 -11.836 -30.076 1.00 52.24 H new ATOM 0 HG2 PRO A 36 -9.981 -9.035 -31.020 1.00 72.41 H new ATOM 0 HG3 PRO A 36 -11.220 -9.847 -30.085 1.00 72.41 H new ATOM 0 HD2 PRO A 36 -9.262 -7.998 -29.099 1.00 50.14 H new ATOM 0 HD3 PRO A 36 -10.425 -8.899 -28.147 1.00 50.14 H new ATOM 584 N GLY A 37 -5.837 -11.208 -29.536 1.00 71.34 N ATOM 585 CA GLY A 37 -4.514 -11.008 -30.102 1.00 62.32 C ATOM 586 C GLY A 37 -3.655 -10.128 -29.192 1.00 33.25 C ATOM 587 O GLY A 37 -2.533 -9.770 -29.546 1.00 73.14 O ATOM 0 H GLY A 37 -5.865 -11.826 -28.725 1.00 71.34 H new ATOM 0 HA2 GLY A 37 -4.027 -11.972 -30.246 1.00 62.32 H new ATOM 0 HA3 GLY A 37 -4.601 -10.545 -31.085 1.00 62.32 H new ATOM 591 N THR A 38 -4.215 -9.805 -28.035 1.00 54.12 N ATOM 592 CA THR A 38 -3.515 -8.974 -27.071 1.00 12.41 C ATOM 593 C THR A 38 -3.265 -9.752 -25.778 1.00 32.02 C ATOM 594 O THR A 38 -4.141 -9.831 -24.918 1.00 22.45 O ATOM 595 CB THR A 38 -4.334 -7.698 -26.864 1.00 11.04 C ATOM 596 OG1 THR A 38 -4.803 -7.370 -28.169 1.00 20.53 O ATOM 597 CG2 THR A 38 -3.465 -6.502 -26.469 1.00 33.02 C ATOM 0 H THR A 38 -5.146 -10.104 -27.744 1.00 54.12 H new ATOM 0 HA THR A 38 -2.529 -8.689 -27.437 1.00 12.41 H new ATOM 0 HB THR A 38 -5.086 -7.871 -26.094 1.00 11.04 H new ATOM 0 HG1 THR A 38 -5.060 -6.425 -28.196 1.00 20.53 H new ATOM 0 HG21 THR A 38 -4.095 -5.623 -26.335 1.00 33.02 H new ATOM 0 HG22 THR A 38 -2.945 -6.722 -25.536 1.00 33.02 H new ATOM 0 HG23 THR A 38 -2.734 -6.308 -27.254 1.00 33.02 H new ATOM 605 N LYS A 39 -2.066 -10.307 -25.681 1.00 40.03 N ATOM 606 CA LYS A 39 -1.690 -11.076 -24.508 1.00 24.44 C ATOM 607 C LYS A 39 -0.382 -10.523 -23.938 1.00 64.34 C ATOM 608 O LYS A 39 0.262 -9.679 -24.560 1.00 10.04 O ATOM 609 CB LYS A 39 -1.633 -12.569 -24.841 1.00 2.32 C ATOM 610 CG LYS A 39 -0.675 -12.835 -26.004 1.00 51.30 C ATOM 611 CD LYS A 39 0.729 -13.165 -25.494 1.00 31.03 C ATOM 612 CE LYS A 39 1.397 -14.223 -26.374 1.00 23.24 C ATOM 613 NZ LYS A 39 1.526 -15.502 -25.639 1.00 42.33 N ATOM 0 H LYS A 39 -1.342 -10.239 -26.396 1.00 40.03 H new ATOM 0 HA LYS A 39 -2.446 -10.975 -23.729 1.00 24.44 H new ATOM 0 HB2 LYS A 39 -1.310 -13.129 -23.963 1.00 2.32 H new ATOM 0 HB3 LYS A 39 -2.630 -12.926 -25.098 1.00 2.32 H new ATOM 0 HG2 LYS A 39 -1.050 -13.662 -26.607 1.00 51.30 H new ATOM 0 HG3 LYS A 39 -0.634 -11.960 -26.653 1.00 51.30 H new ATOM 0 HD2 LYS A 39 1.337 -12.261 -25.481 1.00 31.03 H new ATOM 0 HD3 LYS A 39 0.671 -13.525 -24.467 1.00 31.03 H new ATOM 0 HE2 LYS A 39 0.810 -14.375 -27.280 1.00 23.24 H new ATOM 0 HE3 LYS A 39 2.382 -13.876 -26.687 1.00 23.24 H new ATOM 0 HZ1 LYS A 39 2.532 -15.704 -25.468 1.00 42.33 H new ATOM 0 HZ2 LYS A 39 1.027 -15.431 -24.729 1.00 42.33 H new ATOM 0 HZ3 LYS A 39 1.110 -16.270 -26.203 1.00 42.33 H new ATOM 627 N CYS A 40 -0.027 -11.022 -22.763 1.00 54.30 N ATOM 628 CA CYS A 40 1.192 -10.588 -22.103 1.00 3.20 C ATOM 629 C CYS A 40 2.378 -11.270 -22.788 1.00 40.34 C ATOM 630 O CYS A 40 2.791 -12.356 -22.386 1.00 71.44 O ATOM 631 CB CYS A 40 1.157 -10.878 -20.601 1.00 72.42 C ATOM 632 SG CYS A 40 1.768 -9.517 -19.542 1.00 20.33 S ATOM 0 H CYS A 40 -0.563 -11.723 -22.251 1.00 54.30 H new ATOM 0 HA CYS A 40 1.293 -9.507 -22.195 1.00 3.20 H new ATOM 0 HB2 CYS A 40 0.131 -11.110 -20.314 1.00 72.42 H new ATOM 0 HB3 CYS A 40 1.753 -11.769 -20.403 1.00 72.42 H new ATOM 637 N CYS A 41 2.892 -10.603 -23.812 1.00 23.45 N ATOM 638 CA CYS A 41 4.022 -11.132 -24.557 1.00 5.44 C ATOM 639 C CYS A 41 5.259 -10.303 -24.205 1.00 4.13 C ATOM 640 O CYS A 41 5.188 -9.078 -24.123 1.00 55.32 O ATOM 641 CB CYS A 41 3.752 -11.142 -26.062 1.00 70.25 C ATOM 642 SG CYS A 41 2.458 -9.973 -26.618 1.00 64.10 S ATOM 0 H CYS A 41 2.547 -9.702 -24.143 1.00 23.45 H new ATOM 0 HA CYS A 41 4.191 -12.172 -24.278 1.00 5.44 H new ATOM 0 HB2 CYS A 41 4.680 -10.910 -26.585 1.00 70.25 H new ATOM 0 HB3 CYS A 41 3.462 -12.150 -26.358 1.00 70.25 H new ATOM 647 N LYS A 42 6.365 -11.005 -24.005 1.00 45.45 N ATOM 648 CA LYS A 42 7.616 -10.349 -23.664 1.00 45.02 C ATOM 649 C LYS A 42 7.814 -9.133 -24.571 1.00 53.40 C ATOM 650 O LYS A 42 7.679 -9.234 -25.789 1.00 53.24 O ATOM 651 CB LYS A 42 8.775 -11.347 -23.713 1.00 42.11 C ATOM 652 CG LYS A 42 8.841 -12.175 -22.428 1.00 14.41 C ATOM 653 CD LYS A 42 9.557 -11.405 -21.316 1.00 61.33 C ATOM 654 CE LYS A 42 11.073 -11.592 -21.409 1.00 72.42 C ATOM 655 NZ LYS A 42 11.645 -11.859 -20.071 1.00 1.25 N ATOM 0 H LYS A 42 6.421 -12.021 -24.073 1.00 45.45 H new ATOM 0 HA LYS A 42 7.585 -9.981 -22.639 1.00 45.02 H new ATOM 0 HB2 LYS A 42 8.653 -12.009 -24.570 1.00 42.11 H new ATOM 0 HB3 LYS A 42 9.714 -10.812 -23.854 1.00 42.11 H new ATOM 0 HG2 LYS A 42 7.832 -12.433 -22.105 1.00 14.41 H new ATOM 0 HG3 LYS A 42 9.364 -13.112 -22.621 1.00 14.41 H new ATOM 0 HD2 LYS A 42 9.313 -10.345 -21.387 1.00 61.33 H new ATOM 0 HD3 LYS A 42 9.203 -11.749 -20.344 1.00 61.33 H new ATOM 0 HE2 LYS A 42 11.303 -12.419 -22.081 1.00 72.42 H new ATOM 0 HE3 LYS A 42 11.530 -10.699 -21.835 1.00 72.42 H new ATOM 0 HZ1 LYS A 42 12.674 -11.983 -20.152 1.00 1.25 H new ATOM 0 HZ2 LYS A 42 11.442 -11.057 -19.440 1.00 1.25 H new ATOM 0 HZ3 LYS A 42 11.222 -12.724 -19.679 1.00 1.25 H new ATOM 669 N LYS A 43 8.130 -8.010 -23.942 1.00 21.53 N ATOM 670 CA LYS A 43 8.347 -6.776 -24.677 1.00 4.14 C ATOM 671 C LYS A 43 9.184 -5.820 -23.824 1.00 21.23 C ATOM 672 O LYS A 43 8.704 -4.764 -23.416 1.00 52.22 O ATOM 673 CB LYS A 43 7.013 -6.183 -25.135 1.00 23.41 C ATOM 674 CG LYS A 43 7.231 -5.083 -26.176 1.00 73.40 C ATOM 675 CD LYS A 43 6.231 -3.941 -25.984 1.00 32.31 C ATOM 676 CE LYS A 43 6.935 -2.671 -25.503 1.00 21.25 C ATOM 677 NZ LYS A 43 6.934 -1.643 -26.567 1.00 42.00 N ATOM 0 H LYS A 43 8.241 -7.929 -22.931 1.00 21.53 H new ATOM 0 HA LYS A 43 8.913 -6.970 -25.588 1.00 4.14 H new ATOM 0 HB2 LYS A 43 6.387 -6.969 -25.557 1.00 23.41 H new ATOM 0 HB3 LYS A 43 6.478 -5.776 -24.277 1.00 23.41 H new ATOM 0 HG2 LYS A 43 8.248 -4.698 -26.096 1.00 73.40 H new ATOM 0 HG3 LYS A 43 7.125 -5.499 -27.178 1.00 73.40 H new ATOM 0 HD2 LYS A 43 5.716 -3.742 -26.924 1.00 32.31 H new ATOM 0 HD3 LYS A 43 5.471 -4.236 -25.260 1.00 32.31 H new ATOM 0 HE2 LYS A 43 6.434 -2.285 -24.615 1.00 21.25 H new ATOM 0 HE3 LYS A 43 7.960 -2.903 -25.215 1.00 21.25 H new ATOM 0 HZ1 LYS A 43 7.416 -0.788 -26.224 1.00 42.00 H new ATOM 0 HZ2 LYS A 43 7.432 -2.009 -27.404 1.00 42.00 H new ATOM 0 HZ3 LYS A 43 5.953 -1.409 -26.823 1.00 42.00 H new ATOM 691 N PRO A 44 10.454 -6.236 -23.573 1.00 23.45 N ATOM 692 CA PRO A 44 11.362 -5.429 -22.776 1.00 24.45 C ATOM 693 C PRO A 44 11.876 -4.231 -23.575 1.00 44.44 C ATOM 694 O PRO A 44 12.111 -3.161 -23.015 1.00 41.14 O ATOM 695 CB PRO A 44 12.470 -6.382 -22.355 1.00 73.14 C ATOM 696 CG PRO A 44 12.389 -7.562 -23.310 1.00 34.32 C ATOM 697 CD PRO A 44 11.057 -7.482 -24.039 1.00 3.42 C ATOM 0 HA PRO A 44 10.879 -4.991 -21.903 1.00 24.45 H new ATOM 0 HB2 PRO A 44 13.445 -5.898 -22.414 1.00 73.14 H new ATOM 0 HB3 PRO A 44 12.336 -6.705 -21.323 1.00 73.14 H new ATOM 0 HG2 PRO A 44 13.215 -7.535 -24.021 1.00 34.32 H new ATOM 0 HG3 PRO A 44 12.469 -8.502 -22.763 1.00 34.32 H new ATOM 0 HD2 PRO A 44 11.197 -7.474 -25.120 1.00 3.42 H new ATOM 0 HD3 PRO A 44 10.426 -8.339 -23.805 1.00 3.42 H new TER 705 PRO A 44