USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 356 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 : A 16 ASNHD21 : A 16 ASN OD1 : A 101 ZNZN :(metal ligand) USER MOD NoAdj : A 16 ASNHD22 : A 16 ASN OD1 : A 101 ZNZN :(metal ligand) USER MOD Set 1.1: A 6 GLN : amide:sc= -1.95! C(o=-2.3!,f=-3.7!) USER MOD Set 1.2: A 11 SER OG : rot 23:sc= -0.377! USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl -140:sc= -0.0858 (180deg=-0.479) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.154 USER MOD Single : A 8 SER OG : rot -37:sc= 0.592 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 173:sc= 0.599 (180deg=0.516) USER MOD Single : A 12 TYR OH : rot -109:sc= 1.13 USER MOD Single : A 19 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0123) USER MOD Single : A 26 ASN :FLIP amide:sc= -3.75! C(o=-7.5!,f=-3.7!) USER MOD Single : A 30 HIS :FLIP no HD1:sc= -1.42 F(o=-2.1,f=-1.4) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc= -0.015 X(o=-0.015,f=-0.0047) USER MOD Single : A 41 LYS NZ :NH3+ -147:sc= 1.11 (180deg=0.713) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.565 -5.352 1.798 1.00 16.57 N ATOM 2 CA GLY A 1 -18.850 -5.778 3.022 1.00 16.05 C ATOM 3 C GLY A 1 -17.372 -5.465 2.955 1.00 15.39 C ATOM 4 O GLY A 1 -16.921 -4.452 3.489 1.00 15.39 O ATOM 0 H1 GLY A 1 -20.575 -5.586 1.887 1.00 16.57 H new ATOM 0 H2 GLY A 1 -19.457 -4.325 1.672 1.00 16.57 H new ATOM 0 H3 GLY A 1 -19.167 -5.845 0.974 1.00 16.57 H new ATOM 0 HA2 GLY A 1 -19.287 -5.281 3.888 1.00 16.05 H new ATOM 0 HA3 GLY A 1 -18.987 -6.850 3.167 1.00 16.05 H new ATOM 10 N ALA A 2 -16.617 -6.333 2.297 1.00 15.00 N ATOM 11 CA ALA A 2 -15.181 -6.155 2.162 1.00 14.51 C ATOM 12 C ALA A 2 -14.755 -6.258 0.703 1.00 13.72 C ATOM 13 O ALA A 2 -14.035 -5.398 0.193 1.00 13.57 O ATOM 14 CB ALA A 2 -14.442 -7.186 3.002 1.00 14.90 C ATOM 0 H ALA A 2 -16.980 -7.173 1.846 1.00 15.00 H new ATOM 0 HA ALA A 2 -14.925 -5.158 2.521 1.00 14.51 H new ATOM 0 HB1 ALA A 2 -13.367 -7.042 2.892 1.00 14.90 H new ATOM 0 HB2 ALA A 2 -14.719 -7.068 4.050 1.00 14.90 H new ATOM 0 HB3 ALA A 2 -14.710 -8.188 2.667 1.00 14.90 H new ATOM 20 N MET A 3 -15.215 -7.304 0.030 1.00 13.39 N ATOM 21 CA MET A 3 -14.843 -7.540 -1.357 1.00 12.79 C ATOM 22 C MET A 3 -15.784 -6.785 -2.289 1.00 11.93 C ATOM 23 O MET A 3 -16.966 -7.125 -2.402 1.00 11.75 O ATOM 24 CB MET A 3 -14.875 -9.042 -1.668 1.00 13.21 C ATOM 25 CG MET A 3 -14.078 -9.447 -2.907 1.00 13.71 C ATOM 26 SD MET A 3 -14.763 -8.824 -4.460 1.00 14.16 S ATOM 27 CE MET A 3 -16.345 -9.665 -4.504 1.00 14.85 C ATOM 0 H MET A 3 -15.846 -8.002 0.423 1.00 13.39 H new ATOM 0 HA MET A 3 -13.828 -7.175 -1.515 1.00 12.79 H new ATOM 0 HB2 MET A 3 -14.487 -9.587 -0.807 1.00 13.21 H new ATOM 0 HB3 MET A 3 -15.912 -9.351 -1.801 1.00 13.21 H new ATOM 0 HG2 MET A 3 -13.055 -9.085 -2.802 1.00 13.71 H new ATOM 0 HG3 MET A 3 -14.028 -10.535 -2.955 1.00 13.71 H new ATOM 0 HE1 MET A 3 -16.556 -9.991 -5.523 1.00 14.85 H new ATOM 0 HE2 MET A 3 -16.314 -10.533 -3.845 1.00 14.85 H new ATOM 0 HE3 MET A 3 -17.128 -8.984 -4.171 1.00 14.85 H new ATOM 37 N GLU A 4 -15.258 -5.748 -2.927 1.00 11.61 N ATOM 38 CA GLU A 4 -16.014 -4.976 -3.904 1.00 10.99 C ATOM 39 C GLU A 4 -15.089 -4.000 -4.617 1.00 10.29 C ATOM 40 O GLU A 4 -14.740 -2.954 -4.068 1.00 10.23 O ATOM 41 CB GLU A 4 -17.163 -4.223 -3.230 1.00 11.36 C ATOM 42 CG GLU A 4 -18.147 -3.607 -4.211 1.00 11.71 C ATOM 43 CD GLU A 4 -19.384 -3.073 -3.525 1.00 12.04 C ATOM 44 OE1 GLU A 4 -19.534 -1.838 -3.424 1.00 12.13 O ATOM 45 OE2 GLU A 4 -20.213 -3.892 -3.070 1.00 12.38 O ATOM 0 H GLU A 4 -14.303 -5.420 -2.784 1.00 11.61 H new ATOM 0 HA GLU A 4 -16.441 -5.662 -4.635 1.00 10.99 H new ATOM 0 HB2 GLU A 4 -17.699 -4.908 -2.573 1.00 11.36 H new ATOM 0 HB3 GLU A 4 -16.750 -3.435 -2.600 1.00 11.36 H new ATOM 0 HG2 GLU A 4 -17.657 -2.798 -4.753 1.00 11.71 H new ATOM 0 HG3 GLU A 4 -18.438 -4.355 -4.948 1.00 11.71 H new ATOM 52 N VAL A 5 -14.693 -4.361 -5.834 1.00 10.00 N ATOM 53 CA VAL A 5 -13.779 -3.555 -6.641 1.00 9.55 C ATOM 54 C VAL A 5 -12.476 -3.300 -5.880 1.00 8.56 C ATOM 55 O VAL A 5 -12.162 -2.172 -5.496 1.00 8.34 O ATOM 56 CB VAL A 5 -14.413 -2.210 -7.070 1.00 10.05 C ATOM 57 CG1 VAL A 5 -13.545 -1.508 -8.106 1.00 10.49 C ATOM 58 CG2 VAL A 5 -15.819 -2.424 -7.612 1.00 10.72 C ATOM 0 H VAL A 5 -14.996 -5.221 -6.290 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.564 -4.123 -7.546 1.00 9.55 H new ATOM 0 HB VAL A 5 -14.478 -1.573 -6.188 1.00 10.05 H new ATOM 0 HG11 VAL A 5 -14.011 -0.565 -8.392 1.00 10.49 H new ATOM 0 HG12 VAL A 5 -12.560 -1.312 -7.683 1.00 10.49 H new ATOM 0 HG13 VAL A 5 -13.442 -2.144 -8.985 1.00 10.49 H new ATOM 0 HG21 VAL A 5 -16.245 -1.465 -7.907 1.00 10.72 H new ATOM 0 HG22 VAL A 5 -15.779 -3.085 -8.478 1.00 10.72 H new ATOM 0 HG23 VAL A 5 -16.442 -2.875 -6.840 1.00 10.72 H new ATOM 68 N GLN A 6 -11.726 -4.368 -5.659 1.00 8.21 N ATOM 69 CA GLN A 6 -10.467 -4.286 -4.936 1.00 7.51 C ATOM 70 C GLN A 6 -9.296 -4.489 -5.887 1.00 6.86 C ATOM 71 O GLN A 6 -8.254 -5.038 -5.514 1.00 6.99 O ATOM 72 CB GLN A 6 -10.425 -5.322 -3.810 1.00 8.02 C ATOM 73 CG GLN A 6 -10.572 -6.758 -4.288 1.00 8.25 C ATOM 74 CD GLN A 6 -10.336 -7.776 -3.187 1.00 8.71 C ATOM 75 OE1 GLN A 6 -10.917 -8.862 -3.199 1.00 8.94 O ATOM 76 NE2 GLN A 6 -9.479 -7.441 -2.231 1.00 9.12 N ATOM 0 H GLN A 6 -11.970 -5.308 -5.972 1.00 8.21 H new ATOM 0 HA GLN A 6 -10.388 -3.293 -4.493 1.00 7.51 H new ATOM 0 HB2 GLN A 6 -9.481 -5.223 -3.273 1.00 8.02 H new ATOM 0 HB3 GLN A 6 -11.221 -5.103 -3.098 1.00 8.02 H new ATOM 0 HG2 GLN A 6 -11.573 -6.898 -4.697 1.00 8.25 H new ATOM 0 HG3 GLN A 6 -9.868 -6.939 -5.100 1.00 8.25 H new ATOM 0 HE21 GLN A 6 -9.017 -6.532 -2.256 1.00 9.12 H new ATOM 0 HE22 GLN A 6 -9.282 -8.093 -1.471 1.00 9.12 H new ATOM 85 N THR A 7 -9.483 -4.042 -7.120 1.00 6.49 N ATOM 86 CA THR A 7 -8.471 -4.162 -8.153 1.00 6.18 C ATOM 87 C THR A 7 -7.182 -3.446 -7.752 1.00 5.42 C ATOM 88 O THR A 7 -6.198 -4.087 -7.377 1.00 5.59 O ATOM 89 CB THR A 7 -8.995 -3.590 -9.479 1.00 6.94 C ATOM 90 OG1 THR A 7 -9.733 -2.390 -9.214 1.00 7.11 O ATOM 91 CG2 THR A 7 -9.888 -4.594 -10.191 1.00 7.53 C ATOM 0 H THR A 7 -10.341 -3.586 -7.430 1.00 6.49 H new ATOM 0 HA THR A 7 -8.247 -5.221 -8.280 1.00 6.18 H new ATOM 0 HB THR A 7 -8.146 -3.372 -10.126 1.00 6.94 H new ATOM 0 HG1 THR A 7 -10.068 -2.019 -10.057 1.00 7.11 H new ATOM 0 HG21 THR A 7 -10.245 -4.164 -11.127 1.00 7.53 H new ATOM 0 HG22 THR A 7 -9.320 -5.500 -10.402 1.00 7.53 H new ATOM 0 HG23 THR A 7 -10.739 -4.839 -9.556 1.00 7.53 H new ATOM 99 N SER A 8 -7.194 -2.123 -7.815 1.00 4.98 N ATOM 100 CA SER A 8 -6.035 -1.336 -7.421 1.00 4.63 C ATOM 101 C SER A 8 -6.469 -0.061 -6.706 1.00 3.83 C ATOM 102 O SER A 8 -5.653 0.821 -6.441 1.00 4.10 O ATOM 103 CB SER A 8 -5.183 -1.000 -8.651 1.00 5.29 C ATOM 104 OG SER A 8 -3.963 -0.375 -8.285 1.00 5.79 O ATOM 0 H SER A 8 -7.991 -1.573 -8.134 1.00 4.98 H new ATOM 0 HA SER A 8 -5.433 -1.925 -6.729 1.00 4.63 H new ATOM 0 HB2 SER A 8 -4.972 -1.912 -9.209 1.00 5.29 H new ATOM 0 HB3 SER A 8 -5.745 -0.343 -9.315 1.00 5.29 H new ATOM 0 HG SER A 8 -4.116 0.217 -7.519 1.00 5.79 H new ATOM 110 N GLN A 9 -7.750 0.029 -6.381 1.00 3.35 N ATOM 111 CA GLN A 9 -8.281 1.219 -5.730 1.00 3.09 C ATOM 112 C GLN A 9 -8.778 0.911 -4.323 1.00 2.31 C ATOM 113 O GLN A 9 -9.260 1.797 -3.619 1.00 2.73 O ATOM 114 CB GLN A 9 -9.403 1.829 -6.570 1.00 3.84 C ATOM 115 CG GLN A 9 -10.521 0.857 -6.899 1.00 4.69 C ATOM 116 CD GLN A 9 -11.608 1.496 -7.735 1.00 5.61 C ATOM 117 OE1 GLN A 9 -11.549 1.487 -8.964 1.00 6.18 O ATOM 118 NE2 GLN A 9 -12.607 2.056 -7.080 1.00 6.12 N ATOM 0 H GLN A 9 -8.438 -0.703 -6.556 1.00 3.35 H new ATOM 0 HA GLN A 9 -7.470 1.942 -5.645 1.00 3.09 H new ATOM 0 HB2 GLN A 9 -9.821 2.682 -6.036 1.00 3.84 H new ATOM 0 HB3 GLN A 9 -8.981 2.211 -7.500 1.00 3.84 H new ATOM 0 HG2 GLN A 9 -10.110 0.001 -7.434 1.00 4.69 H new ATOM 0 HG3 GLN A 9 -10.953 0.477 -5.973 1.00 4.69 H new ATOM 0 HE21 GLN A 9 -12.619 2.042 -6.060 1.00 6.12 H new ATOM 0 HE22 GLN A 9 -13.367 2.502 -7.593 1.00 6.12 H new ATOM 127 N LYS A 10 -8.637 -0.339 -3.910 1.00 1.81 N ATOM 128 CA LYS A 10 -9.071 -0.758 -2.586 1.00 1.63 C ATOM 129 C LYS A 10 -8.259 -1.967 -2.144 1.00 1.14 C ATOM 130 O LYS A 10 -7.856 -2.773 -2.987 1.00 1.76 O ATOM 131 CB LYS A 10 -10.566 -1.085 -2.597 1.00 2.46 C ATOM 132 CG LYS A 10 -11.141 -1.399 -1.226 1.00 3.20 C ATOM 133 CD LYS A 10 -12.620 -1.734 -1.306 1.00 4.16 C ATOM 134 CE LYS A 10 -13.221 -1.928 0.076 1.00 4.95 C ATOM 135 NZ LYS A 10 -12.586 -3.053 0.813 1.00 5.78 N ATOM 0 H LYS A 10 -8.225 -1.082 -4.474 1.00 1.81 H new ATOM 0 HA LYS A 10 -8.907 0.055 -1.878 1.00 1.63 H new ATOM 0 HB2 LYS A 10 -11.109 -0.241 -3.022 1.00 2.46 H new ATOM 0 HB3 LYS A 10 -10.736 -1.937 -3.255 1.00 2.46 H new ATOM 0 HG2 LYS A 10 -10.600 -2.237 -0.787 1.00 3.20 H new ATOM 0 HG3 LYS A 10 -10.996 -0.545 -0.565 1.00 3.20 H new ATOM 0 HD2 LYS A 10 -13.148 -0.934 -1.825 1.00 4.16 H new ATOM 0 HD3 LYS A 10 -12.758 -2.641 -1.895 1.00 4.16 H new ATOM 0 HE2 LYS A 10 -13.108 -1.009 0.652 1.00 4.95 H new ATOM 0 HE3 LYS A 10 -14.291 -2.116 -0.018 1.00 4.95 H new ATOM 0 HZ1 LYS A 10 -12.943 -3.073 1.790 1.00 5.78 H new ATOM 0 HZ2 LYS A 10 -12.816 -3.951 0.341 1.00 5.78 H new ATOM 0 HZ3 LYS A 10 -11.554 -2.922 0.824 1.00 5.78 H new ATOM 149 N SER A 11 -8.032 -2.085 -0.830 1.00 0.75 N ATOM 150 CA SER A 11 -7.169 -3.124 -0.257 1.00 0.74 C ATOM 151 C SER A 11 -5.853 -3.205 -1.026 1.00 0.56 C ATOM 152 O SER A 11 -5.612 -4.140 -1.793 1.00 0.73 O ATOM 153 CB SER A 11 -7.878 -4.491 -0.208 1.00 1.28 C ATOM 154 OG SER A 11 -8.452 -4.836 -1.458 1.00 1.89 O ATOM 0 H SER A 11 -8.442 -1.462 -0.134 1.00 0.75 H new ATOM 0 HA SER A 11 -6.947 -2.847 0.773 1.00 0.74 H new ATOM 0 HB2 SER A 11 -7.164 -5.260 0.088 1.00 1.28 H new ATOM 0 HB3 SER A 11 -8.656 -4.469 0.555 1.00 1.28 H new ATOM 0 HG SER A 11 -7.999 -4.343 -2.173 1.00 1.89 H new ATOM 160 N TYR A 12 -5.017 -2.201 -0.820 1.00 0.36 N ATOM 161 CA TYR A 12 -3.780 -2.066 -1.564 1.00 0.21 C ATOM 162 C TYR A 12 -2.735 -3.029 -1.022 1.00 0.17 C ATOM 163 O TYR A 12 -2.443 -3.027 0.175 1.00 0.22 O ATOM 164 CB TYR A 12 -3.267 -0.629 -1.470 1.00 0.26 C ATOM 165 CG TYR A 12 -4.336 0.418 -1.696 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.049 0.961 -0.637 1.00 0.63 C ATOM 167 CD2 TYR A 12 -4.631 0.860 -2.979 1.00 0.74 C ATOM 168 CE1 TYR A 12 -6.027 1.914 -0.852 1.00 0.67 C ATOM 169 CE2 TYR A 12 -5.603 1.813 -3.200 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.302 2.344 -2.088 1.00 0.43 C ATOM 171 OH TYR A 12 -7.274 3.285 -2.359 1.00 0.52 O ATOM 0 H TYR A 12 -5.177 -1.461 -0.136 1.00 0.36 H new ATOM 0 HA TYR A 12 -3.970 -2.306 -2.610 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -2.823 -0.475 -0.486 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.473 -0.488 -2.203 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -4.837 0.634 0.370 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -4.090 0.450 -3.819 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -6.575 2.316 -0.013 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -5.827 2.148 -4.202 1.00 0.78 H new ATOM 0 HH TYR A 12 -8.029 2.854 -2.811 1.00 0.52 H new ATOM 181 N VAL A 13 -2.191 -3.857 -1.899 1.00 0.18 N ATOM 182 CA VAL A 13 -1.206 -4.848 -1.500 1.00 0.20 C ATOM 183 C VAL A 13 0.176 -4.458 -2.002 1.00 0.19 C ATOM 184 O VAL A 13 0.398 -4.367 -3.211 1.00 0.29 O ATOM 185 CB VAL A 13 -1.547 -6.248 -2.056 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.695 -7.315 -1.385 1.00 0.36 C ATOM 187 CG2 VAL A 13 -3.028 -6.557 -1.899 1.00 0.43 C ATOM 0 H VAL A 13 -2.416 -3.862 -2.894 1.00 0.18 H new ATOM 0 HA VAL A 13 -1.217 -4.884 -0.411 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.320 -6.250 -3.122 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.951 -8.294 -1.791 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.359 -7.109 -1.571 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.882 -7.308 -0.311 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -3.237 -7.549 -2.299 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -3.296 -6.528 -0.843 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.614 -5.816 -2.442 1.00 0.43 H new ATOM 197 N CYS A 14 1.099 -4.211 -1.086 1.00 0.16 N ATOM 198 CA CYS A 14 2.479 -3.973 -1.471 1.00 0.22 C ATOM 199 C CYS A 14 3.107 -5.283 -1.925 1.00 0.23 C ATOM 200 O CYS A 14 3.171 -6.236 -1.156 1.00 0.21 O ATOM 201 CB CYS A 14 3.297 -3.386 -0.313 1.00 0.26 C ATOM 202 SG CYS A 14 5.078 -3.318 -0.654 1.00 0.59 S ATOM 0 H CYS A 14 0.920 -4.170 -0.083 1.00 0.16 H new ATOM 0 HA CYS A 14 2.484 -3.248 -2.285 1.00 0.22 H new ATOM 0 HB2 CYS A 14 2.937 -2.380 -0.096 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.128 -3.985 0.582 1.00 0.26 H new ATOM 207 N PRO A 15 3.599 -5.350 -3.170 1.00 0.33 N ATOM 208 CA PRO A 15 4.246 -6.560 -3.695 1.00 0.42 C ATOM 209 C PRO A 15 5.624 -6.728 -3.084 1.00 0.45 C ATOM 210 O PRO A 15 6.252 -7.781 -3.165 1.00 0.57 O ATOM 211 CB PRO A 15 4.365 -6.259 -5.187 1.00 0.53 C ATOM 212 CG PRO A 15 4.517 -4.779 -5.235 1.00 0.61 C ATOM 213 CD PRO A 15 3.600 -4.255 -4.163 1.00 0.41 C ATOM 0 HA PRO A 15 3.697 -7.476 -3.477 1.00 0.42 H new ATOM 0 HB2 PRO A 15 5.223 -6.765 -5.631 1.00 0.53 H new ATOM 0 HB3 PRO A 15 3.482 -6.589 -5.734 1.00 0.53 H new ATOM 0 HG2 PRO A 15 5.549 -4.483 -5.050 1.00 0.61 H new ATOM 0 HG3 PRO A 15 4.243 -4.386 -6.214 1.00 0.61 H new ATOM 0 HD2 PRO A 15 3.968 -3.322 -3.736 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.600 -4.057 -4.548 1.00 0.41 H new ATOM 221 N ASN A 16 6.060 -5.656 -2.457 1.00 0.42 N ATOM 222 CA ASN A 16 7.390 -5.541 -1.914 1.00 0.51 C ATOM 223 C ASN A 16 7.447 -6.031 -0.460 1.00 0.41 C ATOM 224 O ASN A 16 8.484 -6.510 -0.007 1.00 0.56 O ATOM 225 CB ASN A 16 7.830 -4.076 -2.079 1.00 0.66 C ATOM 226 CG ASN A 16 8.613 -3.511 -0.918 1.00 0.85 C ATOM 227 OD1 ASN A 16 8.047 -2.850 -0.034 1.00 1.24 O ATOM 228 ND2 ASN A 16 9.908 -3.737 -0.936 1.00 1.05 N ATOM 0 H ASN A 16 5.486 -4.826 -2.309 1.00 0.42 H new ATOM 0 HA ASN A 16 8.087 -6.184 -2.452 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.436 -3.994 -2.981 1.00 0.66 H new ATOM 0 HB3 ASN A 16 6.943 -3.461 -2.234 1.00 0.66 H new ATOM 0 HD21 ASN A 16 10.502 -3.361 -0.197 1.00 1.05 H new ATOM 0 HD22 ASN A 16 10.319 -4.288 -1.689 1.00 1.05 H new ATOM 235 N CYS A 17 6.331 -5.922 0.266 1.00 0.26 N ATOM 236 CA CYS A 17 6.280 -6.409 1.650 1.00 0.29 C ATOM 237 C CYS A 17 5.164 -7.429 1.874 1.00 0.24 C ATOM 238 O CYS A 17 5.201 -8.198 2.835 1.00 0.36 O ATOM 239 CB CYS A 17 6.073 -5.251 2.622 1.00 0.45 C ATOM 240 SG CYS A 17 7.219 -3.885 2.404 1.00 0.78 S ATOM 0 H CYS A 17 5.463 -5.508 -0.073 1.00 0.26 H new ATOM 0 HA CYS A 17 7.237 -6.897 1.833 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.055 -4.877 2.511 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.165 -5.627 3.641 1.00 0.45 H new ATOM 245 N GLY A 18 4.173 -7.428 0.993 1.00 0.18 N ATOM 246 CA GLY A 18 2.963 -8.195 1.239 1.00 0.22 C ATOM 247 C GLY A 18 2.029 -7.454 2.179 1.00 0.20 C ATOM 248 O GLY A 18 1.097 -8.033 2.736 1.00 0.30 O ATOM 0 H GLY A 18 4.183 -6.912 0.113 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.454 -8.391 0.295 1.00 0.22 H new ATOM 0 HA3 GLY A 18 3.223 -9.163 1.668 1.00 0.22 H new ATOM 252 N LYS A 19 2.284 -6.159 2.338 1.00 0.14 N ATOM 253 CA LYS A 19 1.576 -5.330 3.309 1.00 0.16 C ATOM 254 C LYS A 19 0.233 -4.860 2.749 1.00 0.16 C ATOM 255 O LYS A 19 0.120 -4.573 1.557 1.00 0.21 O ATOM 256 CB LYS A 19 2.438 -4.114 3.669 1.00 0.22 C ATOM 257 CG LYS A 19 2.152 -3.533 5.044 1.00 0.31 C ATOM 258 CD LYS A 19 2.707 -4.428 6.139 1.00 0.47 C ATOM 259 CE LYS A 19 2.334 -3.931 7.526 1.00 0.68 C ATOM 260 NZ LYS A 19 2.967 -2.625 7.845 1.00 1.61 N ATOM 0 H LYS A 19 2.987 -5.654 1.798 1.00 0.14 H new ATOM 0 HA LYS A 19 1.387 -5.927 4.201 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.489 -4.400 3.619 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.283 -3.338 2.919 1.00 0.22 H new ATOM 0 HG2 LYS A 19 2.594 -2.540 5.122 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.077 -3.415 5.176 1.00 0.31 H new ATOM 0 HD2 LYS A 19 2.330 -5.442 6.004 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.792 -4.477 6.051 1.00 0.47 H new ATOM 0 HE2 LYS A 19 1.251 -3.834 7.596 1.00 0.68 H new ATOM 0 HE3 LYS A 19 2.636 -4.670 8.268 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 2.711 -2.342 8.813 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 4.001 -2.713 7.772 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 2.633 -1.904 7.174 1.00 1.61 H new ATOM 274 N ILE A 20 -0.774 -4.777 3.616 1.00 0.16 N ATOM 275 CA ILE A 20 -2.099 -4.311 3.217 1.00 0.19 C ATOM 276 C ILE A 20 -2.357 -2.901 3.718 1.00 0.15 C ATOM 277 O ILE A 20 -2.169 -2.594 4.897 1.00 0.17 O ATOM 278 CB ILE A 20 -3.211 -5.252 3.727 1.00 0.29 C ATOM 279 CG1 ILE A 20 -3.195 -6.542 2.918 1.00 1.32 C ATOM 280 CG2 ILE A 20 -4.584 -4.587 3.652 1.00 1.42 C ATOM 281 CD1 ILE A 20 -3.756 -6.399 1.522 1.00 1.77 C ATOM 0 H ILE A 20 -0.696 -5.027 4.602 1.00 0.16 H new ATOM 0 HA ILE A 20 -2.119 -4.311 2.127 1.00 0.19 H new ATOM 0 HB ILE A 20 -3.018 -5.480 4.775 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -2.169 -6.904 2.851 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -3.767 -7.301 3.452 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -5.343 -5.278 4.019 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -4.586 -3.686 4.266 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -4.804 -4.322 2.618 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -3.709 -7.361 1.011 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -4.793 -6.068 1.579 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -3.171 -5.665 0.968 1.00 1.77 H new ATOM 293 N PHE A 21 -2.763 -2.052 2.801 1.00 0.15 N ATOM 294 CA PHE A 21 -3.086 -0.674 3.111 1.00 0.12 C ATOM 295 C PHE A 21 -4.539 -0.394 2.800 1.00 0.13 C ATOM 296 O PHE A 21 -5.113 -0.979 1.879 1.00 0.19 O ATOM 297 CB PHE A 21 -2.177 0.286 2.350 1.00 0.18 C ATOM 298 CG PHE A 21 -0.793 0.351 2.918 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.158 -0.590 2.564 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.439 1.357 3.799 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.436 -0.531 3.078 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.835 1.420 4.317 1.00 0.50 C ATOM 303 CZ PHE A 21 1.763 0.468 3.985 1.00 0.37 C ATOM 0 H PHE A 21 -2.879 -2.296 1.817 1.00 0.15 H new ATOM 0 HA PHE A 21 -2.921 -0.516 4.177 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.122 -0.024 1.306 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.617 1.283 2.364 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -0.104 -1.381 1.876 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.169 2.100 4.083 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.177 -1.257 2.777 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.104 2.223 4.988 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.747 0.495 4.428 1.00 0.37 H new ATOM 313 N ARG A 22 -5.128 0.501 3.567 1.00 0.13 N ATOM 314 CA ARG A 22 -6.526 0.834 3.402 1.00 0.17 C ATOM 315 C ARG A 22 -6.680 2.182 2.702 1.00 0.14 C ATOM 316 O ARG A 22 -7.708 2.457 2.085 1.00 0.24 O ATOM 317 CB ARG A 22 -7.214 0.856 4.764 1.00 0.27 C ATOM 318 CG ARG A 22 -8.722 0.912 4.671 1.00 0.39 C ATOM 319 CD ARG A 22 -9.368 0.942 6.047 1.00 0.57 C ATOM 320 NE ARG A 22 -10.809 1.164 5.967 1.00 1.38 N ATOM 321 CZ ARG A 22 -11.659 0.940 6.970 1.00 1.88 C ATOM 322 NH1 ARG A 22 -11.219 0.471 8.133 1.00 1.79 N ATOM 323 NH2 ARG A 22 -12.951 1.187 6.811 1.00 2.85 N ATOM 0 H ARG A 22 -4.657 1.012 4.313 1.00 0.13 H new ATOM 0 HA ARG A 22 -6.998 0.075 2.778 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -6.924 -0.033 5.324 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -6.859 1.718 5.329 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.020 1.798 4.110 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.085 0.046 4.117 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.174 0.000 6.560 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -8.912 1.731 6.645 1.00 0.57 H new ATOM 0 HE ARG A 22 -11.190 1.513 5.087 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -10.225 0.280 8.263 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -11.875 0.302 8.896 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -13.295 1.548 5.922 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -13.601 1.016 7.578 1.00 2.85 H new ATOM 337 N TRP A 23 -5.652 3.016 2.792 1.00 0.13 N ATOM 338 CA TRP A 23 -5.686 4.334 2.166 1.00 0.14 C ATOM 339 C TRP A 23 -4.663 4.413 1.037 1.00 0.12 C ATOM 340 O TRP A 23 -3.645 3.722 1.061 1.00 0.15 O ATOM 341 CB TRP A 23 -5.412 5.426 3.202 1.00 0.20 C ATOM 342 CG TRP A 23 -6.281 5.316 4.415 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.905 4.874 5.649 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.674 5.637 4.510 1.00 0.35 C ATOM 345 NE1 TRP A 23 -6.976 4.902 6.507 1.00 0.38 N ATOM 346 CE2 TRP A 23 -8.074 5.365 5.831 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.622 6.125 3.608 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.380 5.569 6.270 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -9.917 6.326 4.048 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.284 6.048 5.367 1.00 0.59 C ATOM 0 H TRP A 23 -4.787 2.806 3.290 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.681 4.491 1.749 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.366 5.376 3.506 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.564 6.402 2.741 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.909 4.549 5.913 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -6.957 4.623 7.488 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.348 6.341 2.586 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.667 5.356 7.289 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.658 6.705 3.360 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.304 6.216 5.678 1.00 0.59 H new ATOM 361 N ARG A 24 -4.947 5.255 0.052 1.00 0.16 N ATOM 362 CA ARG A 24 -4.095 5.394 -1.124 1.00 0.20 C ATOM 363 C ARG A 24 -2.784 6.106 -0.790 1.00 0.16 C ATOM 364 O ARG A 24 -1.707 5.639 -1.154 1.00 0.18 O ATOM 365 CB ARG A 24 -4.835 6.172 -2.220 1.00 0.33 C ATOM 366 CG ARG A 24 -4.025 6.372 -3.494 1.00 0.99 C ATOM 367 CD ARG A 24 -3.972 5.110 -4.341 1.00 1.17 C ATOM 368 NE ARG A 24 -5.276 4.791 -4.924 1.00 1.84 N ATOM 369 CZ ARG A 24 -5.443 4.086 -6.042 1.00 2.36 C ATOM 370 NH1 ARG A 24 -4.395 3.600 -6.696 1.00 2.35 N ATOM 371 NH2 ARG A 24 -6.664 3.872 -6.514 1.00 3.34 N ATOM 0 H ARG A 24 -5.769 5.858 0.044 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.856 4.391 -1.479 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -5.756 5.644 -2.467 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -5.122 7.148 -1.828 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -4.462 7.182 -4.078 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -3.011 6.677 -3.235 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -3.239 5.238 -5.138 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -3.634 4.275 -3.728 1.00 1.17 H new ATOM 0 HE ARG A 24 -6.110 5.130 -4.444 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -3.452 3.765 -6.343 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -4.532 3.061 -7.551 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -7.474 4.247 -6.021 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -6.793 3.332 -7.370 1.00 3.34 H new ATOM 385 N VAL A 25 -2.883 7.223 -0.075 1.00 0.17 N ATOM 386 CA VAL A 25 -1.743 8.116 0.127 1.00 0.20 C ATOM 387 C VAL A 25 -0.607 7.446 0.894 1.00 0.17 C ATOM 388 O VAL A 25 0.551 7.502 0.478 1.00 0.20 O ATOM 389 CB VAL A 25 -2.165 9.417 0.846 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.033 10.266 -0.065 1.00 0.58 C ATOM 391 CG2 VAL A 25 -2.902 9.120 2.147 1.00 0.47 C ATOM 0 H VAL A 25 -3.744 7.533 0.376 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.374 8.365 -0.868 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.259 9.970 1.092 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.322 11.179 0.455 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.474 10.523 -0.965 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -3.927 9.707 -0.341 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.184 10.057 2.627 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -3.798 8.537 1.933 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.251 8.553 2.813 1.00 0.47 H new ATOM 401 N ASN A 26 -0.939 6.794 1.999 1.00 0.13 N ATOM 402 CA ASN A 26 0.062 6.142 2.830 1.00 0.14 C ATOM 403 C ASN A 26 0.671 4.941 2.111 1.00 0.11 C ATOM 404 O ASN A 26 1.809 4.558 2.380 1.00 0.14 O ATOM 405 CB ASN A 26 -0.517 5.761 4.205 1.00 0.18 C ATOM 406 CG ASN A 26 -1.831 4.997 4.159 1.00 0.26 C ATOM 407 OD1 ASN A 26 -1.948 4.027 3.273 1.00 0.73 O flip ATOM 408 ND2 ASN A 26 -2.727 5.256 4.957 1.00 0.24 N flip ATOM 0 H ASN A 26 -1.896 6.703 2.341 1.00 0.13 H new ATOM 0 HA ASN A 26 0.868 6.853 3.011 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.218 5.158 4.738 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.664 6.672 4.786 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -2.607 6.012 5.631 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -3.591 4.715 4.947 1.00 0.24 H new ATOM 415 N PHE A 27 -0.097 4.357 1.195 1.00 0.11 N ATOM 416 CA PHE A 27 0.373 3.233 0.397 1.00 0.10 C ATOM 417 C PHE A 27 1.437 3.705 -0.581 1.00 0.10 C ATOM 418 O PHE A 27 2.523 3.135 -0.654 1.00 0.12 O ATOM 419 CB PHE A 27 -0.787 2.595 -0.367 1.00 0.12 C ATOM 420 CG PHE A 27 -0.359 1.448 -1.229 1.00 0.14 C ATOM 421 CD1 PHE A 27 0.039 0.252 -0.657 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.348 1.563 -2.609 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.439 -0.806 -1.441 1.00 0.60 C ATOM 424 CE2 PHE A 27 0.052 0.507 -3.399 1.00 0.60 C ATOM 425 CZ PHE A 27 0.446 -0.679 -2.812 1.00 0.20 C ATOM 0 H PHE A 27 -1.053 4.647 0.988 1.00 0.11 H new ATOM 0 HA PHE A 27 0.802 2.486 1.065 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.536 2.248 0.345 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.265 3.352 -0.989 1.00 0.12 H new ATOM 0 HD1 PHE A 27 0.036 0.148 0.418 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.656 2.489 -3.071 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.747 -1.734 -0.982 1.00 0.60 H new ATOM 0 HE2 PHE A 27 0.057 0.607 -4.474 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.760 -1.508 -3.429 1.00 0.20 H new ATOM 435 N ILE A 28 1.122 4.769 -1.309 1.00 0.10 N ATOM 436 CA ILE A 28 2.057 5.341 -2.263 1.00 0.13 C ATOM 437 C ILE A 28 3.331 5.765 -1.547 1.00 0.15 C ATOM 438 O ILE A 28 4.436 5.511 -2.019 1.00 0.20 O ATOM 439 CB ILE A 28 1.445 6.554 -3.001 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.113 6.164 -3.651 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.413 7.096 -4.045 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.201 4.952 -4.558 1.00 0.22 C ATOM 0 H ILE A 28 0.225 5.252 -1.255 1.00 0.10 H new ATOM 0 HA ILE A 28 2.288 4.576 -3.005 1.00 0.13 H new ATOM 0 HB ILE A 28 1.258 7.342 -2.272 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.618 5.966 -2.867 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.260 7.010 -4.228 1.00 0.18 H new ATOM 0 HG21 ILE A 28 1.961 7.949 -4.552 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.336 7.410 -3.557 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.635 6.317 -4.774 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.782 4.741 -4.979 1.00 0.22 H new ATOM 0 HD12 ILE A 28 0.906 5.152 -5.365 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.542 4.091 -3.983 1.00 0.22 H new ATOM 454 N ARG A 29 3.157 6.367 -0.377 1.00 0.14 N ATOM 455 CA ARG A 29 4.273 6.805 0.451 1.00 0.18 C ATOM 456 C ARG A 29 5.163 5.621 0.828 1.00 0.15 C ATOM 457 O ARG A 29 6.387 5.709 0.783 1.00 0.19 O ATOM 458 CB ARG A 29 3.732 7.470 1.719 1.00 0.23 C ATOM 459 CG ARG A 29 4.800 8.132 2.572 1.00 0.35 C ATOM 460 CD ARG A 29 4.199 8.790 3.804 1.00 1.04 C ATOM 461 NE ARG A 29 3.572 7.820 4.709 1.00 1.81 N ATOM 462 CZ ARG A 29 2.443 8.049 5.383 1.00 2.64 C ATOM 463 NH1 ARG A 29 1.757 9.166 5.177 1.00 2.92 N ATOM 464 NH2 ARG A 29 1.985 7.147 6.245 1.00 3.61 N ATOM 0 H ARG A 29 2.240 6.565 0.024 1.00 0.14 H new ATOM 0 HA ARG A 29 4.872 7.519 -0.114 1.00 0.18 H new ATOM 0 HB2 ARG A 29 2.991 8.218 1.437 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.216 6.720 2.318 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.536 7.388 2.878 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.329 8.879 1.980 1.00 0.35 H new ATOM 0 HD2 ARG A 29 4.979 9.331 4.340 1.00 1.04 H new ATOM 0 HD3 ARG A 29 3.457 9.525 3.494 1.00 1.04 H new ATOM 0 HE ARG A 29 4.027 6.915 4.830 1.00 1.81 H new ATOM 0 HH11 ARG A 29 2.092 9.853 4.502 1.00 2.92 H new ATOM 0 HH12 ARG A 29 0.895 9.338 5.694 1.00 2.92 H new ATOM 0 HH21 ARG A 29 2.497 6.277 6.393 1.00 3.61 H new ATOM 0 HH22 ARG A 29 1.122 7.325 6.759 1.00 3.61 H new ATOM 478 N HIS A 30 4.524 4.516 1.182 1.00 0.13 N ATOM 479 CA HIS A 30 5.212 3.290 1.576 1.00 0.15 C ATOM 480 C HIS A 30 6.069 2.744 0.434 1.00 0.19 C ATOM 481 O HIS A 30 7.211 2.326 0.644 1.00 0.29 O ATOM 482 CB HIS A 30 4.156 2.270 2.019 1.00 0.21 C ATOM 483 CG HIS A 30 4.634 0.863 2.214 1.00 0.25 C ATOM 484 ND1 HIS A 30 4.194 -0.276 1.630 1.00 0.31 N flip ATOM 485 CD2 HIS A 30 5.585 0.477 3.132 1.00 0.33 C flip ATOM 486 CE1 HIS A 30 4.855 -1.363 2.183 1.00 0.41 C flip ATOM 487 NE2 HIS A 30 5.680 -0.860 3.081 1.00 0.43 N flip ATOM 0 H HIS A 30 3.507 4.442 1.205 1.00 0.13 H new ATOM 0 HA HIS A 30 5.892 3.497 2.402 1.00 0.15 H new ATOM 0 HB2 HIS A 30 3.718 2.616 2.955 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.357 2.260 1.278 1.00 0.21 H new ATOM 0 HD2 HIS A 30 6.152 1.132 3.777 1.00 0.33 H new ATOM 0 HE1 HIS A 30 4.722 -2.405 1.931 1.00 0.41 H new ATOM 0 HE2 HIS A 30 6.309 -1.416 3.661 1.00 0.43 H new ATOM 495 N LEU A 31 5.524 2.760 -0.771 1.00 0.18 N ATOM 496 CA LEU A 31 6.253 2.280 -1.936 1.00 0.27 C ATOM 497 C LEU A 31 7.329 3.279 -2.351 1.00 0.33 C ATOM 498 O LEU A 31 8.421 2.889 -2.768 1.00 0.43 O ATOM 499 CB LEU A 31 5.298 1.997 -3.104 1.00 0.31 C ATOM 500 CG LEU A 31 4.557 0.648 -3.056 1.00 0.35 C ATOM 501 CD1 LEU A 31 5.539 -0.510 -3.048 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.643 0.562 -1.845 1.00 0.28 C ATOM 0 H LEU A 31 4.583 3.099 -0.969 1.00 0.18 H new ATOM 0 HA LEU A 31 6.741 1.344 -1.664 1.00 0.27 H new ATOM 0 HB2 LEU A 31 4.557 2.795 -3.143 1.00 0.31 H new ATOM 0 HB3 LEU A 31 5.867 2.044 -4.033 1.00 0.31 H new ATOM 0 HG LEU A 31 3.943 0.582 -3.954 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.991 -1.452 -3.014 1.00 0.49 H new ATOM 0 HD12 LEU A 31 6.148 -0.477 -3.952 1.00 0.49 H new ATOM 0 HD13 LEU A 31 6.184 -0.434 -2.173 1.00 0.49 H new ATOM 0 HD21 LEU A 31 3.135 -0.402 -1.841 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.234 0.665 -0.935 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.904 1.362 -1.890 1.00 0.28 H new ATOM 514 N ARG A 32 7.027 4.567 -2.221 1.00 0.35 N ATOM 515 CA ARG A 32 8.000 5.611 -2.533 1.00 0.51 C ATOM 516 C ARG A 32 9.167 5.570 -1.555 1.00 0.67 C ATOM 517 O ARG A 32 10.320 5.738 -1.947 1.00 0.85 O ATOM 518 CB ARG A 32 7.355 7.000 -2.502 1.00 0.64 C ATOM 519 CG ARG A 32 6.297 7.227 -3.571 1.00 1.23 C ATOM 520 CD ARG A 32 6.809 6.873 -4.955 1.00 1.57 C ATOM 521 NE ARG A 32 8.040 7.588 -5.290 1.00 2.21 N ATOM 522 CZ ARG A 32 8.946 7.137 -6.154 1.00 3.03 C ATOM 523 NH1 ARG A 32 8.745 5.993 -6.795 1.00 3.30 N ATOM 524 NH2 ARG A 32 10.052 7.836 -6.382 1.00 4.00 N ATOM 0 H ARG A 32 6.121 4.913 -1.904 1.00 0.35 H new ATOM 0 HA ARG A 32 8.369 5.421 -3.541 1.00 0.51 H new ATOM 0 HB2 ARG A 32 6.903 7.155 -1.522 1.00 0.64 H new ATOM 0 HB3 ARG A 32 8.136 7.752 -2.616 1.00 0.64 H new ATOM 0 HG2 ARG A 32 5.417 6.626 -3.344 1.00 1.23 H new ATOM 0 HG3 ARG A 32 5.983 8.271 -3.556 1.00 1.23 H new ATOM 0 HD2 ARG A 32 6.988 5.799 -5.010 1.00 1.57 H new ATOM 0 HD3 ARG A 32 6.043 7.107 -5.694 1.00 1.57 H new ATOM 0 HE ARG A 32 8.214 8.484 -4.835 1.00 2.21 H new ATOM 0 HH11 ARG A 32 7.894 5.456 -6.626 1.00 3.30 H new ATOM 0 HH12 ARG A 32 9.441 5.650 -7.457 1.00 3.30 H new ATOM 0 HH21 ARG A 32 10.207 8.719 -5.895 1.00 4.00 H new ATOM 0 HH22 ARG A 32 10.746 7.490 -7.044 1.00 4.00 H new ATOM 538 N SER A 33 8.855 5.343 -0.283 1.00 0.72 N ATOM 539 CA SER A 33 9.862 5.264 0.764 1.00 0.97 C ATOM 540 C SER A 33 10.845 4.130 0.479 1.00 1.08 C ATOM 541 O SER A 33 12.056 4.283 0.657 1.00 1.61 O ATOM 542 CB SER A 33 9.185 5.053 2.122 1.00 1.08 C ATOM 543 OG SER A 33 10.115 5.142 3.188 1.00 1.67 O ATOM 0 H SER A 33 7.900 5.209 0.048 1.00 0.72 H new ATOM 0 HA SER A 33 10.419 6.201 0.786 1.00 0.97 H new ATOM 0 HB2 SER A 33 8.402 5.799 2.258 1.00 1.08 H new ATOM 0 HB3 SER A 33 8.702 4.076 2.140 1.00 1.08 H new ATOM 0 HG SER A 33 9.650 5.004 4.040 1.00 1.67 H new ATOM 549 N ARG A 34 10.315 2.998 0.024 1.00 1.04 N ATOM 550 CA ARG A 34 11.146 1.856 -0.333 1.00 1.27 C ATOM 551 C ARG A 34 12.026 2.185 -1.533 1.00 1.81 C ATOM 552 O ARG A 34 13.221 1.899 -1.521 1.00 2.50 O ATOM 553 CB ARG A 34 10.283 0.634 -0.656 1.00 1.17 C ATOM 554 CG ARG A 34 9.560 0.039 0.541 1.00 1.32 C ATOM 555 CD ARG A 34 10.522 -0.307 1.667 1.00 1.95 C ATOM 556 NE ARG A 34 10.034 -1.420 2.481 1.00 2.60 N ATOM 557 CZ ARG A 34 9.788 -1.354 3.791 1.00 3.38 C ATOM 558 NH1 ARG A 34 9.987 -0.226 4.462 1.00 3.63 N ATOM 559 NH2 ARG A 34 9.353 -2.428 4.433 1.00 4.29 N ATOM 0 H ARG A 34 9.314 2.849 -0.106 1.00 1.04 H new ATOM 0 HA ARG A 34 11.779 1.627 0.524 1.00 1.27 H new ATOM 0 HB2 ARG A 34 9.545 0.915 -1.408 1.00 1.17 H new ATOM 0 HB3 ARG A 34 10.915 -0.134 -1.101 1.00 1.17 H new ATOM 0 HG2 ARG A 34 8.815 0.747 0.904 1.00 1.32 H new ATOM 0 HG3 ARG A 34 9.024 -0.858 0.233 1.00 1.32 H new ATOM 0 HD2 ARG A 34 11.494 -0.564 1.247 1.00 1.95 H new ATOM 0 HD3 ARG A 34 10.669 0.568 2.300 1.00 1.95 H new ATOM 0 HE ARG A 34 9.870 -2.311 2.013 1.00 2.60 H new ATOM 0 HH11 ARG A 34 10.331 0.602 3.976 1.00 3.63 H new ATOM 0 HH12 ARG A 34 9.795 -0.188 5.463 1.00 3.63 H new ATOM 0 HH21 ARG A 34 9.207 -3.301 3.926 1.00 4.29 H new ATOM 0 HH22 ARG A 34 9.164 -2.382 5.434 1.00 4.29 H new ATOM 573 N ARG A 35 11.428 2.800 -2.552 1.00 2.21 N ATOM 574 CA ARG A 35 12.137 3.130 -3.786 1.00 2.88 C ATOM 575 C ARG A 35 12.771 1.874 -4.379 1.00 3.25 C ATOM 576 O ARG A 35 13.972 1.631 -4.233 1.00 3.87 O ATOM 577 CB ARG A 35 13.197 4.208 -3.533 1.00 3.70 C ATOM 578 CG ARG A 35 13.906 4.672 -4.794 1.00 4.47 C ATOM 579 CD ARG A 35 14.905 5.777 -4.499 1.00 5.37 C ATOM 580 NE ARG A 35 14.257 6.978 -3.977 1.00 6.07 N ATOM 581 CZ ARG A 35 14.806 8.190 -4.001 1.00 7.01 C ATOM 582 NH1 ARG A 35 16.024 8.364 -4.494 1.00 7.39 N ATOM 583 NH2 ARG A 35 14.132 9.227 -3.527 1.00 7.82 N ATOM 0 H ARG A 35 10.448 3.081 -2.546 1.00 2.21 H new ATOM 0 HA ARG A 35 11.420 3.529 -4.503 1.00 2.88 H new ATOM 0 HB2 ARG A 35 12.724 5.066 -3.056 1.00 3.70 H new ATOM 0 HB3 ARG A 35 13.937 3.821 -2.832 1.00 3.70 H new ATOM 0 HG2 ARG A 35 14.421 3.829 -5.254 1.00 4.47 H new ATOM 0 HG3 ARG A 35 13.171 5.028 -5.515 1.00 4.47 H new ATOM 0 HD2 ARG A 35 15.639 5.419 -3.777 1.00 5.37 H new ATOM 0 HD3 ARG A 35 15.449 6.026 -5.410 1.00 5.37 H new ATOM 0 HE ARG A 35 13.327 6.882 -3.569 1.00 6.07 H new ATOM 0 HH11 ARG A 35 16.546 7.567 -4.858 1.00 7.39 H new ATOM 0 HH12 ARG A 35 16.440 9.295 -4.510 1.00 7.39 H new ATOM 0 HH21 ARG A 35 13.195 9.095 -3.145 1.00 7.82 H new ATOM 0 HH22 ARG A 35 14.550 10.157 -3.544 1.00 7.82 H new ATOM 597 N GLU A 36 11.946 1.077 -5.040 1.00 3.49 N ATOM 598 CA GLU A 36 12.367 -0.210 -5.574 1.00 4.47 C ATOM 599 C GLU A 36 13.149 -0.049 -6.874 1.00 5.10 C ATOM 600 O GLU A 36 12.721 -0.499 -7.939 1.00 5.78 O ATOM 601 CB GLU A 36 11.142 -1.095 -5.790 1.00 5.02 C ATOM 602 CG GLU A 36 10.418 -1.439 -4.498 1.00 4.91 C ATOM 603 CD GLU A 36 11.190 -2.424 -3.647 1.00 5.70 C ATOM 604 OE1 GLU A 36 10.850 -3.626 -3.672 1.00 6.08 O ATOM 605 OE2 GLU A 36 12.148 -2.010 -2.960 1.00 6.23 O ATOM 0 H GLU A 36 10.968 1.303 -5.221 1.00 3.49 H new ATOM 0 HA GLU A 36 13.034 -0.682 -4.852 1.00 4.47 H new ATOM 0 HB2 GLU A 36 10.450 -0.589 -6.463 1.00 5.02 H new ATOM 0 HB3 GLU A 36 11.450 -2.017 -6.283 1.00 5.02 H new ATOM 0 HG2 GLU A 36 10.247 -0.526 -3.927 1.00 4.91 H new ATOM 0 HG3 GLU A 36 9.439 -1.856 -4.734 1.00 4.91 H new ATOM 612 N GLN A 37 14.295 0.600 -6.776 1.00 5.24 N ATOM 613 CA GLN A 37 15.181 0.781 -7.913 1.00 6.13 C ATOM 614 C GLN A 37 16.548 0.195 -7.599 1.00 6.51 C ATOM 615 O GLN A 37 16.836 -0.149 -6.450 1.00 6.82 O ATOM 616 CB GLN A 37 15.326 2.265 -8.256 1.00 6.67 C ATOM 617 CG GLN A 37 14.043 2.914 -8.746 1.00 6.99 C ATOM 618 CD GLN A 37 14.222 4.388 -9.045 1.00 7.67 C ATOM 619 OE1 GLN A 37 14.021 5.239 -8.178 1.00 8.07 O ATOM 620 NE2 GLN A 37 14.600 4.698 -10.273 1.00 8.10 N ATOM 0 H GLN A 37 14.637 1.015 -5.910 1.00 5.24 H new ATOM 0 HA GLN A 37 14.750 0.265 -8.771 1.00 6.13 H new ATOM 0 HB2 GLN A 37 15.677 2.799 -7.373 1.00 6.67 H new ATOM 0 HB3 GLN A 37 16.093 2.377 -9.022 1.00 6.67 H new ATOM 0 HG2 GLN A 37 13.700 2.402 -9.645 1.00 6.99 H new ATOM 0 HG3 GLN A 37 13.265 2.790 -7.993 1.00 6.99 H new ATOM 0 HE21 GLN A 37 14.755 3.960 -10.960 1.00 8.10 H new ATOM 0 HE22 GLN A 37 14.736 5.675 -10.533 1.00 8.10 H new ATOM 629 N LYS A 38 17.381 0.079 -8.619 1.00 6.85 N ATOM 630 CA LYS A 38 18.732 -0.426 -8.449 1.00 7.56 C ATOM 631 C LYS A 38 19.742 0.678 -8.725 1.00 8.08 C ATOM 632 O LYS A 38 20.017 1.000 -9.883 1.00 8.39 O ATOM 633 CB LYS A 38 18.989 -1.616 -9.375 1.00 8.06 C ATOM 634 CG LYS A 38 18.184 -2.854 -9.016 1.00 8.44 C ATOM 635 CD LYS A 38 18.531 -4.019 -9.924 1.00 9.02 C ATOM 636 CE LYS A 38 17.838 -5.299 -9.490 1.00 9.65 C ATOM 637 NZ LYS A 38 18.209 -6.444 -10.360 1.00 10.19 N ATOM 0 H LYS A 38 17.143 0.329 -9.579 1.00 6.85 H new ATOM 0 HA LYS A 38 18.844 -0.763 -7.418 1.00 7.56 H new ATOM 0 HB2 LYS A 38 18.755 -1.325 -10.399 1.00 8.06 H new ATOM 0 HB3 LYS A 38 20.050 -1.863 -9.349 1.00 8.06 H new ATOM 0 HG2 LYS A 38 18.377 -3.128 -7.979 1.00 8.44 H new ATOM 0 HG3 LYS A 38 17.119 -2.634 -9.094 1.00 8.44 H new ATOM 0 HD2 LYS A 38 18.244 -3.780 -10.948 1.00 9.02 H new ATOM 0 HD3 LYS A 38 19.610 -4.172 -9.923 1.00 9.02 H new ATOM 0 HE2 LYS A 38 18.104 -5.525 -8.457 1.00 9.65 H new ATOM 0 HE3 LYS A 38 16.758 -5.156 -9.517 1.00 9.65 H new ATOM 0 HZ1 LYS A 38 17.718 -7.301 -10.035 1.00 10.19 H new ATOM 0 HZ2 LYS A 38 17.933 -6.238 -11.341 1.00 10.19 H new ATOM 0 HZ3 LYS A 38 19.237 -6.596 -10.314 1.00 10.19 H new ATOM 651 N PRO A 39 20.291 1.280 -7.658 1.00 8.48 N ATOM 652 CA PRO A 39 21.247 2.387 -7.767 1.00 9.26 C ATOM 653 C PRO A 39 22.470 2.029 -8.605 1.00 9.99 C ATOM 654 O PRO A 39 23.008 2.872 -9.324 1.00 10.40 O ATOM 655 CB PRO A 39 21.657 2.658 -6.316 1.00 9.76 C ATOM 656 CG PRO A 39 20.542 2.113 -5.493 1.00 9.30 C ATOM 657 CD PRO A 39 20.008 0.934 -6.253 1.00 8.53 C ATOM 0 HA PRO A 39 20.804 3.248 -8.267 1.00 9.26 H new ATOM 0 HB2 PRO A 39 22.601 2.170 -6.075 1.00 9.76 H new ATOM 0 HB3 PRO A 39 21.795 3.724 -6.137 1.00 9.76 H new ATOM 0 HG2 PRO A 39 20.895 1.814 -4.506 1.00 9.30 H new ATOM 0 HG3 PRO A 39 19.766 2.863 -5.340 1.00 9.30 H new ATOM 0 HD2 PRO A 39 20.503 0.008 -5.959 1.00 8.53 H new ATOM 0 HD3 PRO A 39 18.941 0.794 -6.080 1.00 8.53 H new ATOM 665 N HIS A 40 22.904 0.778 -8.517 1.00 10.38 N ATOM 666 CA HIS A 40 24.057 0.329 -9.280 1.00 11.26 C ATOM 667 C HIS A 40 23.970 -1.162 -9.592 1.00 12.05 C ATOM 668 O HIS A 40 24.214 -1.578 -10.720 1.00 12.77 O ATOM 669 CB HIS A 40 25.351 0.629 -8.516 1.00 11.61 C ATOM 670 CG HIS A 40 26.584 0.547 -9.363 1.00 11.82 C ATOM 671 ND1 HIS A 40 27.288 1.660 -9.772 1.00 12.20 N ATOM 672 CD2 HIS A 40 27.244 -0.519 -9.877 1.00 11.94 C ATOM 673 CE1 HIS A 40 28.321 1.283 -10.500 1.00 12.51 C ATOM 674 NE2 HIS A 40 28.318 -0.033 -10.578 1.00 12.36 N ATOM 0 H HIS A 40 22.477 0.062 -7.929 1.00 10.38 H new ATOM 0 HA HIS A 40 24.064 0.874 -10.224 1.00 11.26 H new ATOM 0 HB2 HIS A 40 25.284 1.627 -8.084 1.00 11.61 H new ATOM 0 HB3 HIS A 40 25.444 -0.072 -7.687 1.00 11.61 H new ATOM 0 HD2 HIS A 40 26.974 -1.558 -9.757 1.00 11.94 H new ATOM 0 HE1 HIS A 40 29.047 1.941 -10.955 1.00 12.51 H new ATOM 0 HE2 HIS A 40 29.004 -0.598 -11.079 1.00 12.36 H new ATOM 683 N LYS A 41 23.629 -1.963 -8.591 1.00 12.07 N ATOM 684 CA LYS A 41 23.598 -3.411 -8.761 1.00 12.96 C ATOM 685 C LYS A 41 22.226 -3.894 -9.233 1.00 13.36 C ATOM 686 O LYS A 41 21.988 -3.890 -10.460 1.00 13.65 O ATOM 687 CB LYS A 41 23.993 -4.120 -7.461 1.00 13.23 C ATOM 688 CG LYS A 41 23.268 -3.603 -6.225 1.00 13.79 C ATOM 689 CD LYS A 41 23.230 -4.641 -5.116 1.00 14.17 C ATOM 690 CE LYS A 41 22.406 -5.857 -5.518 1.00 14.54 C ATOM 691 NZ LYS A 41 21.037 -5.477 -5.962 1.00 14.94 N ATOM 692 OXT LYS A 41 21.403 -4.303 -8.385 1.00 13.53 O ATOM 0 H LYS A 41 23.372 -1.638 -7.659 1.00 12.07 H new ATOM 0 HA LYS A 41 24.325 -3.663 -9.533 1.00 12.96 H new ATOM 0 HB2 LYS A 41 23.794 -5.186 -7.566 1.00 13.23 H new ATOM 0 HB3 LYS A 41 25.067 -4.010 -7.312 1.00 13.23 H new ATOM 0 HG2 LYS A 41 23.764 -2.703 -5.863 1.00 13.79 H new ATOM 0 HG3 LYS A 41 22.250 -3.320 -6.493 1.00 13.79 H new ATOM 0 HD2 LYS A 41 24.246 -4.953 -4.873 1.00 14.17 H new ATOM 0 HD3 LYS A 41 22.809 -4.196 -4.214 1.00 14.17 H new ATOM 0 HE2 LYS A 41 22.914 -6.390 -6.322 1.00 14.54 H new ATOM 0 HE3 LYS A 41 22.337 -6.544 -4.674 1.00 14.54 H new ATOM 0 HZ1 LYS A 41 20.366 -6.227 -5.699 1.00 14.94 H new ATOM 0 HZ2 LYS A 41 20.758 -4.586 -5.503 1.00 14.94 H new ATOM 0 HZ3 LYS A 41 21.029 -5.352 -6.994 1.00 14.94 H new TER 706 LYS A 41 HETATM 707 ZN ZN A 101 6.223 -2.294 1.071 1.00 0.60 ZN