USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 270 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 SER OG : rot 81:sc= 1.15 USER MOD Set 1.2: A 21 TYR OH : rot -99:sc= 1.22 USER MOD Set 2.1: A 5 ASN : amide:sc= -1.78 K(o=-2.2,f=-0.14) USER MOD Set 2.2: A 6 ASN : amide:sc= -0.444 K(o=-2.2,f=-0.4) USER MOD Set 3.1: A 2 THR OG1 : rot 73:sc= 1.13 USER MOD Set 3.2: A 32 GLN : amide:sc= 0.772 K(o=1.9,f=-1.7!) USER MOD Single : A 1 CYS N :NH3+ 161:sc= 1.05 (180deg=0.927) USER MOD Single : A 7 ASN : amide:sc= -4.13! C(o=-4.1!,f=-13!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.372 USER MOD Single : A 10 LYS NZ :NH3+ -176:sc= 2.42 (180deg=2.28) USER MOD Single : A 13 HIS : no HD1:sc= -1.36 K(o=-1.4,f=-2.3) USER MOD Single : A 22 THR OG1 : rot -61:sc= 0.808 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0194 USER MOD Single : A 34 HIS : no HD1:sc= -0.0778 X(o=-0.078,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.355 -2.569 -0.697 1.00 0.00 N ATOM 2 CA CYS A 1 2.531 -2.263 -1.511 1.00 0.00 C ATOM 3 C CYS A 1 3.129 -0.882 -1.156 1.00 0.00 C ATOM 4 O CYS A 1 2.794 -0.263 -0.145 1.00 0.00 O ATOM 5 CB CYS A 1 2.151 -2.273 -3.015 1.00 0.00 C ATOM 6 SG CYS A 1 0.859 -3.375 -3.675 1.00 0.00 S ATOM 0 H1 CYS A 1 0.800 -3.318 -1.157 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.658 -2.891 0.244 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.770 -1.715 -0.598 1.00 0.00 H new ATOM 0 HA CYS A 1 3.279 -3.028 -1.304 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.858 -1.255 -3.272 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.064 -2.492 -3.569 1.00 0.00 H new ATOM 12 N THR A 2 4.030 -0.389 -2.019 1.00 0.00 N ATOM 13 CA THR A 2 4.511 0.999 -2.001 1.00 0.00 C ATOM 14 C THR A 2 3.952 1.800 -3.183 1.00 0.00 C ATOM 15 O THR A 2 3.189 1.318 -4.017 1.00 0.00 O ATOM 16 CB THR A 2 6.054 1.085 -1.980 1.00 0.00 C ATOM 17 OG1 THR A 2 6.455 2.360 -1.500 1.00 0.00 O ATOM 18 CG2 THR A 2 6.719 0.858 -3.346 1.00 0.00 C ATOM 0 H THR A 2 4.450 -0.952 -2.759 1.00 0.00 H new ATOM 0 HA THR A 2 4.142 1.440 -1.075 1.00 0.00 H new ATOM 0 HB THR A 2 6.383 0.279 -1.324 1.00 0.00 H new ATOM 0 HG1 THR A 2 6.292 2.412 -0.535 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.801 0.936 -3.241 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.460 -0.134 -3.716 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.368 1.611 -4.051 1.00 0.00 H new ATOM 26 N ARG A 3 4.427 3.035 -3.265 1.00 0.00 N ATOM 27 CA ARG A 3 4.256 3.976 -4.356 1.00 0.00 C ATOM 28 C ARG A 3 5.679 4.468 -4.712 1.00 0.00 C ATOM 29 O ARG A 3 6.103 5.537 -4.253 1.00 0.00 O ATOM 30 CB ARG A 3 3.248 5.032 -3.852 1.00 0.00 C ATOM 31 CG ARG A 3 2.711 6.007 -4.912 1.00 0.00 C ATOM 32 CD ARG A 3 3.728 7.101 -5.215 1.00 0.00 C ATOM 33 NE ARG A 3 3.161 8.112 -6.133 1.00 0.00 N ATOM 34 CZ ARG A 3 3.529 9.369 -6.313 1.00 0.00 C ATOM 35 NH1 ARG A 3 4.150 10.050 -5.382 1.00 0.00 N ATOM 36 NH2 ARG A 3 3.285 9.947 -7.469 1.00 0.00 N ATOM 0 H ARG A 3 4.985 3.433 -2.510 1.00 0.00 H new ATOM 0 HA ARG A 3 3.835 3.590 -5.284 1.00 0.00 H new ATOM 0 HB2 ARG A 3 2.402 4.513 -3.402 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.724 5.612 -3.061 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.475 5.462 -5.826 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.782 6.456 -4.560 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.039 7.581 -4.287 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.620 6.660 -5.660 1.00 0.00 H new ATOM 0 HE ARG A 3 2.379 7.796 -6.706 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.363 9.612 -4.486 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.420 11.019 -5.553 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.818 9.426 -8.211 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.563 10.916 -7.623 1.00 0.00 H new ATOM 50 N PRO A 4 6.465 3.687 -5.486 1.00 0.00 N ATOM 51 CA PRO A 4 7.845 4.038 -5.853 1.00 0.00 C ATOM 52 C PRO A 4 7.785 5.080 -6.982 1.00 0.00 C ATOM 53 O PRO A 4 6.711 5.655 -7.170 1.00 0.00 O ATOM 54 CB PRO A 4 8.458 2.699 -6.282 1.00 0.00 C ATOM 55 CG PRO A 4 7.283 1.935 -6.907 1.00 0.00 C ATOM 56 CD PRO A 4 6.022 2.535 -6.269 1.00 0.00 C ATOM 0 HA PRO A 4 8.444 4.488 -5.061 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.267 2.842 -6.998 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.876 2.161 -5.431 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.269 2.053 -7.991 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.356 0.867 -6.704 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.306 2.837 -7.033 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.522 1.803 -5.635 1.00 0.00 H new ATOM 64 N ASN A 5 8.870 5.406 -7.711 1.00 0.00 N ATOM 65 CA ASN A 5 8.842 6.188 -8.949 1.00 0.00 C ATOM 66 C ASN A 5 7.732 7.262 -8.999 1.00 0.00 C ATOM 67 O ASN A 5 7.588 8.028 -8.036 1.00 0.00 O ATOM 68 CB ASN A 5 8.992 5.258 -10.177 1.00 0.00 C ATOM 69 CG ASN A 5 8.009 4.094 -10.300 1.00 0.00 C ATOM 70 OD1 ASN A 5 8.262 3.135 -11.010 1.00 0.00 O ATOM 71 ND2 ASN A 5 6.873 4.112 -9.630 1.00 0.00 N ATOM 0 H ASN A 5 9.812 5.122 -7.443 1.00 0.00 H new ATOM 0 HA ASN A 5 9.722 6.831 -8.978 1.00 0.00 H new ATOM 0 HB2 ASN A 5 8.905 5.869 -11.075 1.00 0.00 H new ATOM 0 HB3 ASN A 5 10.002 4.847 -10.167 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.221 3.331 -9.710 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.646 4.906 -9.032 1.00 0.00 H new ATOM 78 N ASN A 6 6.979 7.341 -10.102 1.00 0.00 N ATOM 79 CA ASN A 6 5.802 8.213 -10.302 1.00 0.00 C ATOM 80 C ASN A 6 6.060 9.727 -10.048 1.00 0.00 C ATOM 81 O ASN A 6 5.115 10.493 -9.864 1.00 0.00 O ATOM 82 CB ASN A 6 4.646 7.707 -9.407 1.00 0.00 C ATOM 83 CG ASN A 6 4.279 6.229 -9.573 1.00 0.00 C ATOM 84 OD1 ASN A 6 3.830 5.799 -10.622 1.00 0.00 O ATOM 85 ND2 ASN A 6 4.435 5.428 -8.526 1.00 0.00 N ATOM 0 H ASN A 6 7.179 6.772 -10.925 1.00 0.00 H new ATOM 0 HA ASN A 6 5.543 8.146 -11.359 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.914 7.882 -8.365 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.761 8.308 -9.613 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.178 4.443 -8.595 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.811 5.797 -7.653 1.00 0.00 H new ATOM 92 N ASN A 7 7.340 10.130 -9.976 1.00 0.00 N ATOM 93 CA ASN A 7 7.935 11.398 -9.527 1.00 0.00 C ATOM 94 C ASN A 7 9.327 11.134 -8.899 1.00 0.00 C ATOM 95 O ASN A 7 10.196 11.998 -8.887 1.00 0.00 O ATOM 96 CB ASN A 7 7.034 12.217 -8.567 1.00 0.00 C ATOM 97 CG ASN A 7 6.213 11.481 -7.493 1.00 0.00 C ATOM 98 OD1 ASN A 7 5.148 11.912 -7.052 1.00 0.00 O ATOM 99 ND2 ASN A 7 6.625 10.314 -7.041 1.00 0.00 N ATOM 0 H ASN A 7 8.076 9.489 -10.270 1.00 0.00 H new ATOM 0 HA ASN A 7 8.043 12.021 -10.415 1.00 0.00 H new ATOM 0 HB2 ASN A 7 7.671 12.938 -8.055 1.00 0.00 H new ATOM 0 HB3 ASN A 7 6.336 12.787 -9.180 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.067 9.807 -6.354 1.00 0.00 H new ATOM 0 HD22 ASN A 7 7.502 9.917 -7.378 1.00 0.00 H new ATOM 106 N THR A 8 9.513 9.937 -8.326 1.00 0.00 N ATOM 107 CA THR A 8 10.729 9.290 -7.825 1.00 0.00 C ATOM 108 C THR A 8 11.409 9.964 -6.613 1.00 0.00 C ATOM 109 O THR A 8 12.120 9.304 -5.864 1.00 0.00 O ATOM 110 CB THR A 8 11.664 8.978 -9.001 1.00 0.00 C ATOM 111 OG1 THR A 8 10.947 8.497 -10.127 1.00 0.00 O ATOM 112 CG2 THR A 8 12.673 7.909 -8.621 1.00 0.00 C ATOM 0 H THR A 8 8.710 9.324 -8.186 1.00 0.00 H new ATOM 0 HA THR A 8 10.422 8.347 -7.373 1.00 0.00 H new ATOM 0 HB THR A 8 12.165 9.913 -9.250 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.573 8.310 -10.858 1.00 0.00 H new ATOM 0 HG21 THR A 8 13.324 7.705 -9.471 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.272 8.257 -7.780 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.148 6.996 -8.339 1.00 0.00 H new ATOM 120 N ARG A 9 11.077 11.233 -6.370 1.00 0.00 N ATOM 121 CA ARG A 9 11.354 12.090 -5.209 1.00 0.00 C ATOM 122 C ARG A 9 12.349 11.581 -4.125 1.00 0.00 C ATOM 123 O ARG A 9 13.551 11.603 -4.362 1.00 0.00 O ATOM 124 CB ARG A 9 9.995 12.586 -4.635 1.00 0.00 C ATOM 125 CG ARG A 9 8.741 11.724 -4.906 1.00 0.00 C ATOM 126 CD ARG A 9 8.923 10.197 -4.807 1.00 0.00 C ATOM 127 NE ARG A 9 7.880 9.577 -3.994 1.00 0.00 N ATOM 128 CZ ARG A 9 7.257 8.420 -4.162 1.00 0.00 C ATOM 129 NH1 ARG A 9 7.217 7.759 -5.305 1.00 0.00 N ATOM 130 NH2 ARG A 9 6.646 7.903 -3.120 1.00 0.00 N ATOM 0 H ARG A 9 10.541 11.750 -7.067 1.00 0.00 H new ATOM 0 HA ARG A 9 11.947 12.920 -5.595 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.105 12.688 -3.555 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.808 13.584 -5.032 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.964 12.021 -4.202 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.374 11.960 -5.905 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.909 9.764 -5.807 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.899 9.975 -4.377 1.00 0.00 H new ATOM 0 HE ARG A 9 7.589 10.114 -3.177 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.685 8.136 -6.129 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.718 6.871 -5.364 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.663 8.391 -2.225 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.154 7.014 -3.207 1.00 0.00 H new ATOM 144 N LYS A 10 11.880 11.225 -2.915 1.00 0.00 N ATOM 145 CA LYS A 10 12.615 10.688 -1.763 1.00 0.00 C ATOM 146 C LYS A 10 14.110 11.067 -1.600 1.00 0.00 C ATOM 147 O LYS A 10 14.936 10.178 -1.369 1.00 0.00 O ATOM 148 CB LYS A 10 12.310 9.205 -1.610 1.00 0.00 C ATOM 149 CG LYS A 10 12.786 8.423 -2.835 1.00 0.00 C ATOM 150 CD LYS A 10 12.904 6.951 -2.460 1.00 0.00 C ATOM 151 CE LYS A 10 14.321 6.565 -1.984 1.00 0.00 C ATOM 152 NZ LYS A 10 14.820 7.416 -0.877 1.00 0.00 N ATOM 0 H LYS A 10 10.886 11.316 -2.703 1.00 0.00 H new ATOM 0 HA LYS A 10 12.224 11.230 -0.902 1.00 0.00 H new ATOM 0 HB2 LYS A 10 12.798 8.819 -0.715 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.238 9.062 -1.476 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.084 8.548 -3.659 1.00 0.00 H new ATOM 0 HG3 LYS A 10 13.749 8.804 -3.176 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.187 6.723 -1.672 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.636 6.339 -3.321 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.317 5.524 -1.660 1.00 0.00 H new ATOM 0 HE3 LYS A 10 15.011 6.634 -2.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.800 7.151 -0.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.790 8.415 -1.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.221 7.281 -0.038 1.00 0.00 H new ATOM 166 N SER A 11 14.456 12.357 -1.699 1.00 0.00 N ATOM 167 CA SER A 11 15.844 12.852 -1.678 1.00 0.00 C ATOM 168 C SER A 11 15.932 14.264 -1.095 1.00 0.00 C ATOM 169 O SER A 11 16.438 15.190 -1.723 1.00 0.00 O ATOM 170 CB SER A 11 16.468 12.761 -3.087 1.00 0.00 C ATOM 171 OG SER A 11 16.538 11.420 -3.532 1.00 0.00 O ATOM 0 H SER A 11 13.767 13.103 -1.798 1.00 0.00 H new ATOM 0 HA SER A 11 16.426 12.212 -1.016 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.876 13.349 -3.788 1.00 0.00 H new ATOM 0 HB3 SER A 11 17.468 13.195 -3.073 1.00 0.00 H new ATOM 0 HG SER A 11 15.666 11.147 -3.887 1.00 0.00 H new ATOM 177 N ILE A 12 15.411 14.399 0.127 1.00 0.00 N ATOM 178 CA ILE A 12 15.174 15.678 0.797 1.00 0.00 C ATOM 179 C ILE A 12 16.017 15.898 2.063 1.00 0.00 C ATOM 180 O ILE A 12 16.716 16.894 2.221 1.00 0.00 O ATOM 181 CB ILE A 12 13.664 15.823 1.037 1.00 0.00 C ATOM 182 CG1 ILE A 12 12.851 15.762 -0.279 1.00 0.00 C ATOM 183 CG2 ILE A 12 13.357 17.118 1.796 1.00 0.00 C ATOM 184 CD1 ILE A 12 11.353 15.534 -0.046 1.00 0.00 C ATOM 0 H ILE A 12 15.135 13.597 0.693 1.00 0.00 H new ATOM 0 HA ILE A 12 15.517 16.478 0.141 1.00 0.00 H new ATOM 0 HB ILE A 12 13.356 14.974 1.647 1.00 0.00 H new ATOM 0 HG12 ILE A 12 12.990 16.692 -0.829 1.00 0.00 H new ATOM 0 HG13 ILE A 12 13.242 14.960 -0.905 1.00 0.00 H new ATOM 0 HG21 ILE A 12 12.282 17.200 1.955 1.00 0.00 H new ATOM 0 HG22 ILE A 12 13.866 17.105 2.760 1.00 0.00 H new ATOM 0 HG23 ILE A 12 13.704 17.972 1.214 1.00 0.00 H new ATOM 0 HD11 ILE A 12 10.837 15.501 -1.005 1.00 0.00 H new ATOM 0 HD12 ILE A 12 11.206 14.590 0.478 1.00 0.00 H new ATOM 0 HD13 ILE A 12 10.950 16.349 0.555 1.00 0.00 H new ATOM 196 N HIS A 13 15.875 14.947 2.974 1.00 0.00 N ATOM 197 CA HIS A 13 16.317 14.913 4.354 1.00 0.00 C ATOM 198 C HIS A 13 17.835 14.937 4.593 1.00 0.00 C ATOM 199 O HIS A 13 18.462 15.987 4.682 1.00 0.00 O ATOM 200 CB HIS A 13 15.551 13.741 5.007 1.00 0.00 C ATOM 201 CG HIS A 13 15.345 12.469 4.199 1.00 0.00 C ATOM 202 ND1 HIS A 13 14.150 11.764 4.246 1.00 0.00 N ATOM 203 CD2 HIS A 13 16.092 11.834 3.232 1.00 0.00 C ATOM 204 CE1 HIS A 13 14.203 10.810 3.303 1.00 0.00 C ATOM 205 NE2 HIS A 13 15.355 10.819 2.634 1.00 0.00 N ATOM 0 H HIS A 13 15.391 14.082 2.732 1.00 0.00 H new ATOM 0 HA HIS A 13 16.072 15.855 4.844 1.00 0.00 H new ATOM 0 HB2 HIS A 13 16.077 13.471 5.923 1.00 0.00 H new ATOM 0 HB3 HIS A 13 14.568 14.110 5.301 1.00 0.00 H new ATOM 0 HD2 HIS A 13 17.109 12.089 2.974 1.00 0.00 H new ATOM 0 HE1 HIS A 13 13.401 10.113 3.108 1.00 0.00 H new ATOM 0 HE2 HIS A 13 15.633 10.217 1.859 1.00 0.00 H new ATOM 214 N ILE A 14 18.387 13.745 4.770 1.00 0.00 N ATOM 215 CA ILE A 14 19.749 13.419 5.220 1.00 0.00 C ATOM 216 C ILE A 14 20.837 14.397 4.719 1.00 0.00 C ATOM 217 O ILE A 14 21.436 15.111 5.520 1.00 0.00 O ATOM 218 CB ILE A 14 19.996 11.952 4.827 1.00 0.00 C ATOM 219 CG1 ILE A 14 19.019 11.032 5.598 1.00 0.00 C ATOM 220 CG2 ILE A 14 21.437 11.465 5.046 1.00 0.00 C ATOM 221 CD1 ILE A 14 18.591 9.862 4.719 1.00 0.00 C ATOM 0 H ILE A 14 17.850 12.897 4.587 1.00 0.00 H new ATOM 0 HA ILE A 14 19.824 13.540 6.301 1.00 0.00 H new ATOM 0 HB ILE A 14 19.821 11.902 3.752 1.00 0.00 H new ATOM 0 HG12 ILE A 14 19.497 10.660 6.504 1.00 0.00 H new ATOM 0 HG13 ILE A 14 18.143 11.601 5.911 1.00 0.00 H new ATOM 0 HG21 ILE A 14 21.518 10.421 4.742 1.00 0.00 H new ATOM 0 HG22 ILE A 14 22.120 12.071 4.451 1.00 0.00 H new ATOM 0 HG23 ILE A 14 21.696 11.557 6.101 1.00 0.00 H new ATOM 0 HD11 ILE A 14 17.904 9.223 5.273 1.00 0.00 H new ATOM 0 HD12 ILE A 14 18.094 10.241 3.826 1.00 0.00 H new ATOM 0 HD13 ILE A 14 19.469 9.285 4.428 1.00 0.00 H new ATOM 233 N GLY A 15 21.096 14.427 3.403 1.00 0.00 N ATOM 234 CA GLY A 15 21.930 15.420 2.721 1.00 0.00 C ATOM 235 C GLY A 15 23.183 14.791 2.095 1.00 0.00 C ATOM 236 O GLY A 15 23.114 14.314 0.957 1.00 0.00 O ATOM 0 H GLY A 15 20.714 13.731 2.762 1.00 0.00 H new ATOM 0 HA2 GLY A 15 21.345 15.912 1.944 1.00 0.00 H new ATOM 0 HA3 GLY A 15 22.228 16.191 3.431 1.00 0.00 H new ATOM 240 N PRO A 16 24.325 14.742 2.810 1.00 0.00 N ATOM 241 CA PRO A 16 25.543 14.093 2.330 1.00 0.00 C ATOM 242 C PRO A 16 25.343 12.596 2.081 1.00 0.00 C ATOM 243 O PRO A 16 25.450 12.102 0.961 1.00 0.00 O ATOM 244 CB PRO A 16 26.620 14.395 3.378 1.00 0.00 C ATOM 245 CG PRO A 16 25.843 14.712 4.656 1.00 0.00 C ATOM 246 CD PRO A 16 24.536 15.312 4.136 1.00 0.00 C ATOM 0 HA PRO A 16 25.843 14.479 1.356 1.00 0.00 H new ATOM 0 HB2 PRO A 16 27.284 13.542 3.520 1.00 0.00 H new ATOM 0 HB3 PRO A 16 27.242 15.237 3.074 1.00 0.00 H new ATOM 0 HG2 PRO A 16 25.665 13.816 5.251 1.00 0.00 H new ATOM 0 HG3 PRO A 16 26.383 15.414 5.291 1.00 0.00 H new ATOM 0 HD2 PRO A 16 23.706 15.071 4.800 1.00 0.00 H new ATOM 0 HD3 PRO A 16 24.599 16.399 4.087 1.00 0.00 H new ATOM 254 N GLY A 17 24.981 11.881 3.136 1.00 0.00 N ATOM 255 CA GLY A 17 24.758 10.434 3.139 1.00 0.00 C ATOM 256 C GLY A 17 23.431 9.992 2.501 1.00 0.00 C ATOM 257 O GLY A 17 22.802 9.038 2.956 1.00 0.00 O ATOM 0 H GLY A 17 24.827 12.305 4.051 1.00 0.00 H new ATOM 0 HA2 GLY A 17 25.580 9.951 2.610 1.00 0.00 H new ATOM 0 HA3 GLY A 17 24.788 10.077 4.168 1.00 0.00 H new ATOM 261 N ARG A 18 22.986 10.687 1.445 1.00 0.00 N ATOM 262 CA ARG A 18 21.650 10.505 0.873 1.00 0.00 C ATOM 263 C ARG A 18 21.421 9.068 0.369 1.00 0.00 C ATOM 264 O ARG A 18 20.441 8.433 0.745 1.00 0.00 O ATOM 265 CB ARG A 18 21.313 11.593 -0.169 1.00 0.00 C ATOM 266 CG ARG A 18 21.940 11.472 -1.571 1.00 0.00 C ATOM 267 CD ARG A 18 23.462 11.646 -1.654 1.00 0.00 C ATOM 268 NE ARG A 18 23.881 13.020 -1.300 1.00 0.00 N ATOM 269 CZ ARG A 18 24.954 13.680 -1.700 1.00 0.00 C ATOM 270 NH1 ARG A 18 25.848 13.089 -2.456 1.00 0.00 N ATOM 271 NH2 ARG A 18 25.121 14.929 -1.321 1.00 0.00 N ATOM 0 H ARG A 18 23.545 11.392 0.965 1.00 0.00 H new ATOM 0 HA ARG A 18 20.931 10.642 1.680 1.00 0.00 H new ATOM 0 HB2 ARG A 18 20.230 11.616 -0.289 1.00 0.00 H new ATOM 0 HB3 ARG A 18 21.609 12.556 0.247 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.685 10.493 -1.976 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.475 12.215 -2.219 1.00 0.00 H new ATOM 0 HD2 ARG A 18 23.946 10.935 -0.984 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.799 11.413 -2.664 1.00 0.00 H new ATOM 0 HE ARG A 18 23.261 13.523 -0.665 1.00 0.00 H new ATOM 0 HH11 ARG A 18 25.716 12.117 -2.737 1.00 0.00 H new ATOM 0 HH12 ARG A 18 26.675 13.601 -2.763 1.00 0.00 H new ATOM 0 HH21 ARG A 18 24.426 15.378 -0.725 1.00 0.00 H new ATOM 0 HH22 ARG A 18 25.945 15.448 -1.624 1.00 0.00 H new ATOM 285 N ALA A 19 22.354 8.504 -0.410 1.00 0.00 N ATOM 286 CA ALA A 19 22.147 7.215 -1.082 1.00 0.00 C ATOM 287 C ALA A 19 22.184 5.978 -0.172 1.00 0.00 C ATOM 288 O ALA A 19 21.875 4.882 -0.636 1.00 0.00 O ATOM 289 CB ALA A 19 23.140 7.055 -2.233 1.00 0.00 C ATOM 0 H ALA A 19 23.266 8.924 -0.591 1.00 0.00 H new ATOM 0 HA ALA A 19 21.124 7.255 -1.455 1.00 0.00 H new ATOM 0 HB1 ALA A 19 22.977 6.095 -2.724 1.00 0.00 H new ATOM 0 HB2 ALA A 19 22.995 7.860 -2.953 1.00 0.00 H new ATOM 0 HB3 ALA A 19 24.157 7.095 -1.844 1.00 0.00 H new ATOM 295 N PHE A 20 22.501 6.143 1.117 1.00 0.00 N ATOM 296 CA PHE A 20 22.335 5.095 2.119 1.00 0.00 C ATOM 297 C PHE A 20 21.109 5.356 3.012 1.00 0.00 C ATOM 298 O PHE A 20 20.977 4.652 4.006 1.00 0.00 O ATOM 299 CB PHE A 20 23.646 4.835 2.876 1.00 0.00 C ATOM 300 CG PHE A 20 24.459 6.047 3.278 1.00 0.00 C ATOM 301 CD1 PHE A 20 25.493 6.492 2.424 1.00 0.00 C ATOM 302 CD2 PHE A 20 24.336 6.578 4.579 1.00 0.00 C ATOM 303 CE1 PHE A 20 26.449 7.410 2.895 1.00 0.00 C ATOM 304 CE2 PHE A 20 25.286 7.506 5.048 1.00 0.00 C ATOM 305 CZ PHE A 20 26.350 7.903 4.211 1.00 0.00 C ATOM 0 H PHE A 20 22.881 7.012 1.492 1.00 0.00 H new ATOM 0 HA PHE A 20 22.112 4.155 1.614 1.00 0.00 H new ATOM 0 HB2 PHE A 20 23.410 4.271 3.778 1.00 0.00 H new ATOM 0 HB3 PHE A 20 24.274 4.196 2.256 1.00 0.00 H new ATOM 0 HD1 PHE A 20 25.549 6.127 1.409 1.00 0.00 H new ATOM 0 HD2 PHE A 20 23.516 6.274 5.213 1.00 0.00 H new ATOM 0 HE1 PHE A 20 27.254 7.735 2.252 1.00 0.00 H new ATOM 0 HE2 PHE A 20 25.200 7.912 6.045 1.00 0.00 H new ATOM 0 HZ PHE A 20 27.095 8.591 4.582 1.00 0.00 H new ATOM 315 N TYR A 21 20.239 6.323 2.638 1.00 0.00 N ATOM 316 CA TYR A 21 18.877 6.718 3.067 1.00 0.00 C ATOM 317 C TYR A 21 18.305 6.325 4.433 1.00 0.00 C ATOM 318 O TYR A 21 17.115 6.526 4.685 1.00 0.00 O ATOM 319 CB TYR A 21 17.914 6.186 1.985 1.00 0.00 C ATOM 320 CG TYR A 21 17.714 7.163 0.870 1.00 0.00 C ATOM 321 CD1 TYR A 21 17.236 8.457 1.176 1.00 0.00 C ATOM 322 CD2 TYR A 21 18.194 6.883 -0.431 1.00 0.00 C ATOM 323 CE1 TYR A 21 17.389 9.502 0.248 1.00 0.00 C ATOM 324 CE2 TYR A 21 18.282 7.923 -1.382 1.00 0.00 C ATOM 325 CZ TYR A 21 17.972 9.244 -1.002 1.00 0.00 C ATOM 326 OH TYR A 21 18.248 10.272 -1.845 1.00 0.00 O ATOM 0 H TYR A 21 20.535 6.955 1.894 1.00 0.00 H new ATOM 0 HA TYR A 21 18.974 7.797 3.190 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.306 5.253 1.581 1.00 0.00 H new ATOM 0 HB3 TYR A 21 16.951 5.957 2.441 1.00 0.00 H new ATOM 0 HD1 TYR A 21 16.753 8.643 2.124 1.00 0.00 H new ATOM 0 HD2 TYR A 21 18.492 5.879 -0.695 1.00 0.00 H new ATOM 0 HE1 TYR A 21 17.059 10.500 0.496 1.00 0.00 H new ATOM 0 HE2 TYR A 21 18.585 7.707 -2.396 1.00 0.00 H new ATOM 0 HH TYR A 21 17.536 10.347 -2.514 1.00 0.00 H new ATOM 336 N THR A 22 19.145 5.837 5.326 1.00 0.00 N ATOM 337 CA THR A 22 18.781 5.101 6.525 1.00 0.00 C ATOM 338 C THR A 22 18.189 3.748 6.098 1.00 0.00 C ATOM 339 O THR A 22 17.175 3.686 5.402 1.00 0.00 O ATOM 340 CB THR A 22 17.857 5.854 7.495 1.00 0.00 C ATOM 341 OG1 THR A 22 16.493 5.753 7.172 1.00 0.00 O ATOM 342 CG2 THR A 22 18.212 7.334 7.655 1.00 0.00 C ATOM 0 H THR A 22 20.154 5.949 5.230 1.00 0.00 H new ATOM 0 HA THR A 22 19.691 4.957 7.108 1.00 0.00 H new ATOM 0 HB THR A 22 18.029 5.346 8.444 1.00 0.00 H new ATOM 0 HG1 THR A 22 16.336 6.144 6.287 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.518 7.801 8.354 1.00 0.00 H new ATOM 0 HG22 THR A 22 19.229 7.425 8.038 1.00 0.00 H new ATOM 0 HG23 THR A 22 18.143 7.831 6.688 1.00 0.00 H new ATOM 350 N THR A 23 18.778 2.651 6.574 1.00 0.00 N ATOM 351 CA THR A 23 18.423 1.269 6.205 1.00 0.00 C ATOM 352 C THR A 23 16.921 1.046 6.366 1.00 0.00 C ATOM 353 O THR A 23 16.226 0.753 5.398 1.00 0.00 O ATOM 354 CB THR A 23 19.190 0.265 7.075 1.00 0.00 C ATOM 355 OG1 THR A 23 19.231 0.692 8.424 1.00 0.00 O ATOM 356 CG2 THR A 23 20.608 0.108 6.515 1.00 0.00 C ATOM 0 H THR A 23 19.541 2.695 7.249 1.00 0.00 H new ATOM 0 HA THR A 23 18.697 1.114 5.162 1.00 0.00 H new ATOM 0 HB THR A 23 18.678 -0.697 7.052 1.00 0.00 H new ATOM 0 HG1 THR A 23 19.723 0.036 8.960 1.00 0.00 H new ATOM 0 HG21 THR A 23 21.164 -0.604 7.126 1.00 0.00 H new ATOM 0 HG22 THR A 23 20.556 -0.257 5.489 1.00 0.00 H new ATOM 0 HG23 THR A 23 21.115 1.073 6.531 1.00 0.00 H new ATOM 364 N GLY A 24 16.417 1.281 7.574 1.00 0.00 N ATOM 365 CA GLY A 24 14.985 1.376 7.881 1.00 0.00 C ATOM 366 C GLY A 24 14.109 1.984 6.756 1.00 0.00 C ATOM 367 O GLY A 24 13.033 1.458 6.483 1.00 0.00 O ATOM 0 H GLY A 24 17.008 1.415 8.394 1.00 0.00 H new ATOM 0 HA2 GLY A 24 14.612 0.378 8.111 1.00 0.00 H new ATOM 0 HA3 GLY A 24 14.862 1.978 8.781 1.00 0.00 H new ATOM 371 N GLU A 25 14.565 3.041 6.056 1.00 0.00 N ATOM 372 CA GLU A 25 13.822 3.640 4.931 1.00 0.00 C ATOM 373 C GLU A 25 13.867 2.762 3.677 1.00 0.00 C ATOM 374 O GLU A 25 12.852 2.274 3.189 1.00 0.00 O ATOM 375 CB GLU A 25 14.422 5.009 4.579 1.00 0.00 C ATOM 376 CG GLU A 25 13.502 5.838 3.658 1.00 0.00 C ATOM 377 CD GLU A 25 14.208 7.007 2.968 1.00 0.00 C ATOM 378 OE1 GLU A 25 14.101 7.152 1.749 1.00 0.00 O ATOM 379 OE2 GLU A 25 14.936 7.826 3.768 1.00 0.00 O ATOM 0 H GLU A 25 15.454 3.501 6.253 1.00 0.00 H new ATOM 0 HA GLU A 25 12.785 3.739 5.252 1.00 0.00 H new ATOM 0 HB2 GLU A 25 14.610 5.567 5.497 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.386 4.865 4.090 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.079 5.182 2.898 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.669 6.225 4.245 1.00 0.00 H new ATOM 387 N ILE A 26 15.081 2.602 3.146 1.00 0.00 N ATOM 388 CA ILE A 26 15.411 1.903 1.905 1.00 0.00 C ATOM 389 C ILE A 26 14.846 0.465 1.943 1.00 0.00 C ATOM 390 O ILE A 26 14.117 0.033 1.052 1.00 0.00 O ATOM 391 CB ILE A 26 16.951 1.936 1.642 1.00 0.00 C ATOM 392 CG1 ILE A 26 17.799 2.527 2.781 1.00 0.00 C ATOM 393 CG2 ILE A 26 17.277 2.700 0.356 1.00 0.00 C ATOM 394 CD1 ILE A 26 19.318 2.453 2.618 1.00 0.00 C ATOM 0 H ILE A 26 15.911 2.982 3.601 1.00 0.00 H new ATOM 0 HA ILE A 26 14.942 2.416 1.066 1.00 0.00 H new ATOM 0 HB ILE A 26 17.221 0.883 1.558 1.00 0.00 H new ATOM 0 HG12 ILE A 26 17.521 3.574 2.904 1.00 0.00 H new ATOM 0 HG13 ILE A 26 17.531 2.015 3.705 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.356 2.706 0.200 1.00 0.00 H new ATOM 0 HG22 ILE A 26 16.791 2.214 -0.489 1.00 0.00 H new ATOM 0 HG23 ILE A 26 16.917 3.725 0.441 1.00 0.00 H new ATOM 0 HD11 ILE A 26 19.799 2.903 3.486 1.00 0.00 H new ATOM 0 HD12 ILE A 26 19.624 1.410 2.532 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.614 2.993 1.719 1.00 0.00 H new ATOM 406 N ILE A 27 15.128 -0.241 3.042 1.00 0.00 N ATOM 407 CA ILE A 27 14.647 -1.590 3.360 1.00 0.00 C ATOM 408 C ILE A 27 13.143 -1.566 3.680 1.00 0.00 C ATOM 409 O ILE A 27 12.421 -2.437 3.201 1.00 0.00 O ATOM 410 CB ILE A 27 15.487 -2.246 4.479 1.00 0.00 C ATOM 411 CG1 ILE A 27 16.892 -2.691 4.010 1.00 0.00 C ATOM 412 CG2 ILE A 27 14.806 -3.487 5.085 1.00 0.00 C ATOM 413 CD1 ILE A 27 17.723 -1.612 3.309 1.00 0.00 C ATOM 0 H ILE A 27 15.731 0.133 3.774 1.00 0.00 H new ATOM 0 HA ILE A 27 14.778 -2.219 2.479 1.00 0.00 H new ATOM 0 HB ILE A 27 15.578 -1.457 5.226 1.00 0.00 H new ATOM 0 HG12 ILE A 27 17.449 -3.049 4.876 1.00 0.00 H new ATOM 0 HG13 ILE A 27 16.779 -3.537 3.332 1.00 0.00 H new ATOM 0 HG21 ILE A 27 15.441 -3.906 5.865 1.00 0.00 H new ATOM 0 HG22 ILE A 27 13.845 -3.202 5.513 1.00 0.00 H new ATOM 0 HG23 ILE A 27 14.649 -4.233 4.306 1.00 0.00 H new ATOM 0 HD11 ILE A 27 18.689 -2.027 3.021 1.00 0.00 H new ATOM 0 HD12 ILE A 27 17.196 -1.268 2.419 1.00 0.00 H new ATOM 0 HD13 ILE A 27 17.876 -0.773 3.987 1.00 0.00 H new ATOM 425 N GLY A 28 12.642 -0.571 4.436 1.00 0.00 N ATOM 426 CA GLY A 28 11.199 -0.353 4.606 1.00 0.00 C ATOM 427 C GLY A 28 10.447 -0.341 3.264 1.00 0.00 C ATOM 428 O GLY A 28 9.477 -1.072 3.068 1.00 0.00 O ATOM 0 H GLY A 28 13.223 0.098 4.941 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.788 -1.136 5.243 1.00 0.00 H new ATOM 0 HA3 GLY A 28 11.035 0.594 5.120 1.00 0.00 H new ATOM 432 N ASP A 29 10.940 0.450 2.305 1.00 0.00 N ATOM 433 CA ASP A 29 10.420 0.508 0.946 1.00 0.00 C ATOM 434 C ASP A 29 10.558 -0.811 0.188 1.00 0.00 C ATOM 435 O ASP A 29 9.581 -1.321 -0.361 1.00 0.00 O ATOM 436 CB ASP A 29 11.048 1.683 0.170 1.00 0.00 C ATOM 437 CG ASP A 29 9.999 2.498 -0.586 1.00 0.00 C ATOM 438 OD1 ASP A 29 9.973 3.719 -0.490 1.00 0.00 O ATOM 439 OD2 ASP A 29 9.116 1.789 -1.330 1.00 0.00 O ATOM 0 H ASP A 29 11.728 1.079 2.461 1.00 0.00 H new ATOM 0 HA ASP A 29 9.348 0.685 1.029 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.580 2.333 0.865 1.00 0.00 H new ATOM 0 HB3 ASP A 29 11.785 1.299 -0.535 1.00 0.00 H new ATOM 445 N ILE A 30 11.770 -1.373 0.178 1.00 0.00 N ATOM 446 CA ILE A 30 11.999 -2.682 -0.430 1.00 0.00 C ATOM 447 C ILE A 30 11.000 -3.737 0.091 1.00 0.00 C ATOM 448 O ILE A 30 10.281 -4.332 -0.705 1.00 0.00 O ATOM 449 CB ILE A 30 13.473 -3.080 -0.242 1.00 0.00 C ATOM 450 CG1 ILE A 30 14.417 -2.260 -1.150 1.00 0.00 C ATOM 451 CG2 ILE A 30 13.732 -4.589 -0.408 1.00 0.00 C ATOM 452 CD1 ILE A 30 14.348 -2.624 -2.638 1.00 0.00 C ATOM 0 H ILE A 30 12.602 -0.943 0.582 1.00 0.00 H new ATOM 0 HA ILE A 30 11.810 -2.625 -1.502 1.00 0.00 H new ATOM 0 HB ILE A 30 13.700 -2.838 0.796 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.180 -1.202 -1.037 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.441 -2.396 -0.803 1.00 0.00 H new ATOM 0 HG21 ILE A 30 14.792 -4.794 -0.262 1.00 0.00 H new ATOM 0 HG22 ILE A 30 13.150 -5.141 0.330 1.00 0.00 H new ATOM 0 HG23 ILE A 30 13.437 -4.901 -1.410 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.043 -1.999 -3.198 1.00 0.00 H new ATOM 0 HD12 ILE A 30 14.616 -3.672 -2.769 1.00 0.00 H new ATOM 0 HD13 ILE A 30 13.335 -2.460 -3.006 1.00 0.00 H new ATOM 464 N ARG A 31 10.896 -3.929 1.414 1.00 0.00 N ATOM 465 CA ARG A 31 10.043 -4.947 2.030 1.00 0.00 C ATOM 466 C ARG A 31 8.547 -4.671 1.811 1.00 0.00 C ATOM 467 O ARG A 31 7.775 -5.589 1.537 1.00 0.00 O ATOM 468 CB ARG A 31 10.463 -5.187 3.488 1.00 0.00 C ATOM 469 CG ARG A 31 9.918 -4.170 4.505 1.00 0.00 C ATOM 470 CD ARG A 31 10.840 -4.036 5.722 1.00 0.00 C ATOM 471 NE ARG A 31 11.313 -5.351 6.181 1.00 0.00 N ATOM 472 CZ ARG A 31 10.707 -6.228 6.959 1.00 0.00 C ATOM 473 NH1 ARG A 31 9.537 -5.943 7.477 1.00 0.00 N ATOM 474 NH2 ARG A 31 11.288 -7.386 7.186 1.00 0.00 N ATOM 0 H ARG A 31 11.412 -3.371 2.094 1.00 0.00 H new ATOM 0 HA ARG A 31 10.198 -5.898 1.520 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.135 -6.183 3.784 1.00 0.00 H new ATOM 0 HB3 ARG A 31 11.552 -5.181 3.541 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.807 -3.198 4.024 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.925 -4.479 4.833 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.694 -3.409 5.467 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.308 -3.536 6.531 1.00 0.00 H new ATOM 0 HE ARG A 31 12.239 -5.623 5.852 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.097 -5.045 7.278 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.067 -6.620 8.079 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.193 -7.594 6.763 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.834 -8.076 7.785 1.00 0.00 H new ATOM 488 N GLN A 32 8.146 -3.395 1.870 1.00 0.00 N ATOM 489 CA GLN A 32 6.832 -2.936 1.438 1.00 0.00 C ATOM 490 C GLN A 32 6.554 -3.349 -0.033 1.00 0.00 C ATOM 491 O GLN A 32 5.487 -3.875 -0.346 1.00 0.00 O ATOM 492 CB GLN A 32 6.760 -1.424 1.697 1.00 0.00 C ATOM 493 CG GLN A 32 5.405 -0.822 1.326 1.00 0.00 C ATOM 494 CD GLN A 32 5.312 0.644 1.737 1.00 0.00 C ATOM 495 OE1 GLN A 32 5.676 1.550 0.995 1.00 0.00 O ATOM 496 NE2 GLN A 32 4.855 0.910 2.948 1.00 0.00 N ATOM 0 H GLN A 32 8.739 -2.645 2.226 1.00 0.00 H new ATOM 0 HA GLN A 32 6.034 -3.413 2.007 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.962 -1.231 2.751 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.543 -0.925 1.126 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.249 -0.910 0.251 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.609 -1.388 1.811 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.554 0.150 3.558 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.803 1.876 3.273 1.00 0.00 H new ATOM 505 N ALA A 33 7.538 -3.204 -0.935 1.00 0.00 N ATOM 506 CA ALA A 33 7.480 -3.647 -2.336 1.00 0.00 C ATOM 507 C ALA A 33 7.647 -5.174 -2.564 1.00 0.00 C ATOM 508 O ALA A 33 8.243 -5.599 -3.552 1.00 0.00 O ATOM 509 CB ALA A 33 8.477 -2.828 -3.164 1.00 0.00 C ATOM 0 H ALA A 33 8.426 -2.760 -0.700 1.00 0.00 H new ATOM 0 HA ALA A 33 6.462 -3.458 -2.676 1.00 0.00 H new ATOM 0 HB1 ALA A 33 8.439 -3.152 -4.204 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.218 -1.771 -3.103 1.00 0.00 H new ATOM 0 HB3 ALA A 33 9.484 -2.978 -2.774 1.00 0.00 H new ATOM 515 N HIS A 34 7.044 -6.000 -1.698 1.00 0.00 N ATOM 516 CA HIS A 34 6.862 -7.456 -1.872 1.00 0.00 C ATOM 517 C HIS A 34 5.398 -7.881 -1.665 1.00 0.00 C ATOM 518 O HIS A 34 5.062 -8.940 -1.136 1.00 0.00 O ATOM 519 CB HIS A 34 7.878 -8.290 -1.082 1.00 0.00 C ATOM 520 CG HIS A 34 9.265 -8.150 -1.649 1.00 0.00 C ATOM 521 ND1 HIS A 34 9.691 -8.768 -2.815 1.00 0.00 N ATOM 522 CD2 HIS A 34 10.293 -7.331 -1.285 1.00 0.00 C ATOM 523 CE1 HIS A 34 10.930 -8.312 -3.076 1.00 0.00 C ATOM 524 NE2 HIS A 34 11.366 -7.445 -2.162 1.00 0.00 N ATOM 0 H HIS A 34 6.652 -5.662 -0.819 1.00 0.00 H new ATOM 0 HA HIS A 34 7.087 -7.681 -2.915 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.877 -7.975 -0.039 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.581 -9.339 -1.098 1.00 0.00 H new ATOM 0 HD2 HIS A 34 10.276 -6.677 -0.425 1.00 0.00 H new ATOM 0 HE1 HIS A 34 11.510 -8.616 -3.935 1.00 0.00 H new ATOM 0 HE2 HIS A 34 12.271 -6.977 -2.117 1.00 0.00 H new ATOM 533 N CYS A 35 4.522 -6.996 -2.128 1.00 0.00 N ATOM 534 CA CYS A 35 3.065 -7.016 -2.113 1.00 0.00 C ATOM 535 C CYS A 35 2.441 -8.283 -2.750 1.00 0.00 C ATOM 536 O CYS A 35 1.830 -8.204 -3.813 1.00 0.00 O ATOM 537 CB CYS A 35 2.645 -5.713 -2.808 1.00 0.00 C ATOM 538 SG CYS A 35 0.946 -5.176 -2.546 1.00 0.00 S ATOM 539 OXT CYS A 35 2.602 -9.451 -2.067 1.00 0.00 O ATOM 0 H CYS A 35 4.859 -6.144 -2.577 1.00 0.00 H new ATOM 0 HA CYS A 35 2.687 -7.068 -1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.310 -4.917 -2.472 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.804 -5.831 -3.880 1.00 0.00 H new TER 544 CYS A 35