USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 413 hydrogens (9 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot -135:sc= 1.2 USER MOD Single : A 4 SER OG : rot 180:sc= 0.00773 USER MOD Single : A 8 ASN : amide:sc= -1.08 K(o=-1.1,f=-0.0051) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.094 X(o=-0.094,f=0) USER MOD Single : A 16 THR OG1 : rot -149:sc= -0.0162 USER MOD Single : A 17 LYS NZ :NH3+ -165:sc= 1.09 (180deg=0.691) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0972 USER MOD Single : B 1 ASP N :NH3+ -173:sc= -0.0231 (180deg=-0.073) USER MOD Single : B 2 SER OG : rot 180:sc= 0 USER MOD Single : B 4 MET CE :methyl -139:sc= -0.443 (180deg=-2.36!) USER MOD Single : B 9 LYS NZ :NH3+ 166:sc= -0.0447 (180deg=-0.246) USER MOD Single : B 19 GLN : amide:sc= -1.19 K(o=-1.2,f=-0.65) USER MOD Single : B 25 MET CE :methyl 177:sc= -0.556 (180deg=-0.58) USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP B 1 11.986 3.823 -7.154 1.00 0.00 N ATOM 2 CA ASP B 1 10.850 3.106 -7.767 1.00 0.00 C ATOM 3 C ASP B 1 10.937 1.609 -7.525 1.00 0.00 C ATOM 4 O ASP B 1 9.916 0.950 -7.423 1.00 0.00 O ATOM 5 CB ASP B 1 10.785 3.340 -9.282 1.00 0.00 C ATOM 6 CG ASP B 1 10.543 4.759 -9.682 1.00 0.00 C ATOM 7 OD1 ASP B 1 9.386 5.154 -9.838 1.00 0.00 O ATOM 8 OD2 ASP B 1 11.511 5.499 -9.899 1.00 0.00 O ATOM 0 H1 ASP B 1 11.834 4.849 -7.236 1.00 0.00 H new ATOM 0 H2 ASP B 1 12.060 3.563 -6.150 1.00 0.00 H new ATOM 0 H3 ASP B 1 12.866 3.563 -7.644 1.00 0.00 H new ATOM 0 HA ASP B 1 9.952 3.504 -7.294 1.00 0.00 H new ATOM 0 HB2 ASP B 1 11.721 3.005 -9.729 1.00 0.00 H new ATOM 0 HB3 ASP B 1 9.992 2.718 -9.699 1.00 0.00 H new ATOM 15 N SER B 2 12.141 1.074 -7.391 1.00 0.00 N ATOM 16 CA SER B 2 12.353 -0.383 -7.253 1.00 0.00 C ATOM 17 C SER B 2 11.663 -0.982 -6.026 1.00 0.00 C ATOM 18 O SER B 2 11.283 -2.150 -6.002 1.00 0.00 O ATOM 19 CB SER B 2 13.838 -0.707 -7.290 1.00 0.00 C ATOM 20 OG SER B 2 14.428 -0.185 -8.477 1.00 0.00 O ATOM 0 H SER B 2 13.001 1.622 -7.373 1.00 0.00 H new ATOM 0 HA SER B 2 11.875 -0.859 -8.109 1.00 0.00 H new ATOM 0 HB2 SER B 2 14.331 -0.285 -6.414 1.00 0.00 H new ATOM 0 HB3 SER B 2 13.983 -1.787 -7.248 1.00 0.00 H new ATOM 0 HG SER B 2 15.384 -0.399 -8.488 1.00 0.00 H new ATOM 26 N TRP B 3 11.443 -0.154 -5.084 1.00 0.00 N ATOM 27 CA TRP B 3 10.780 -0.522 -3.846 1.00 0.00 C ATOM 28 C TRP B 3 9.267 -0.699 -4.040 1.00 0.00 C ATOM 29 O TRP B 3 8.588 -1.259 -3.181 1.00 0.00 O ATOM 30 CB TRP B 3 11.084 0.501 -2.728 1.00 0.00 C ATOM 31 CG TRP B 3 10.913 1.941 -3.141 1.00 0.00 C ATOM 32 CD1 TRP B 3 11.904 2.805 -3.485 1.00 0.00 C ATOM 33 CD2 TRP B 3 9.687 2.678 -3.260 1.00 0.00 C ATOM 34 NE1 TRP B 3 11.376 4.019 -3.821 1.00 0.00 N ATOM 35 CE2 TRP B 3 10.018 3.971 -3.687 1.00 0.00 C ATOM 36 CE3 TRP B 3 8.348 2.370 -3.051 1.00 0.00 C ATOM 37 CZ2 TRP B 3 9.059 4.951 -3.910 1.00 0.00 C ATOM 38 CZ3 TRP B 3 7.405 3.334 -3.275 1.00 0.00 C ATOM 39 CH2 TRP B 3 7.758 4.613 -3.703 1.00 0.00 C ATOM 0 H TRP B 3 11.715 0.828 -5.128 1.00 0.00 H new ATOM 0 HA TRP B 3 11.181 -1.488 -3.537 1.00 0.00 H new ATOM 0 HB2 TRP B 3 10.431 0.299 -1.879 1.00 0.00 H new ATOM 0 HB3 TRP B 3 12.108 0.353 -2.385 1.00 0.00 H new ATOM 0 HD1 TRP B 3 12.957 2.566 -3.492 1.00 0.00 H new ATOM 0 HE1 TRP B 3 11.911 4.833 -4.124 1.00 0.00 H new ATOM 0 HE3 TRP B 3 8.057 1.385 -2.717 1.00 0.00 H new ATOM 0 HZ2 TRP B 3 9.336 5.943 -4.235 1.00 0.00 H new ATOM 0 HZ3 TRP B 3 6.363 3.099 -3.117 1.00 0.00 H new ATOM 0 HH2 TRP B 3 6.985 5.348 -3.873 1.00 0.00 H new ATOM 50 N MET B 4 8.748 -0.241 -5.180 1.00 0.00 N ATOM 51 CA MET B 4 7.317 -0.323 -5.447 1.00 0.00 C ATOM 52 C MET B 4 6.908 -1.726 -5.804 1.00 0.00 C ATOM 53 O MET B 4 5.729 -2.105 -5.651 1.00 0.00 O ATOM 54 CB MET B 4 6.872 0.596 -6.569 1.00 0.00 C ATOM 55 CG MET B 4 7.047 2.075 -6.323 1.00 0.00 C ATOM 56 SD MET B 4 6.313 3.092 -7.621 1.00 0.00 S ATOM 57 CE MET B 4 7.213 2.520 -9.054 1.00 0.00 C ATOM 0 H MET B 4 9.295 0.187 -5.927 1.00 0.00 H new ATOM 0 HA MET B 4 6.832 -0.008 -4.523 1.00 0.00 H new ATOM 0 HB2 MET B 4 7.425 0.330 -7.470 1.00 0.00 H new ATOM 0 HB3 MET B 4 5.819 0.404 -6.773 1.00 0.00 H new ATOM 0 HG2 MET B 4 6.596 2.335 -5.365 1.00 0.00 H new ATOM 0 HG3 MET B 4 8.110 2.303 -6.247 1.00 0.00 H new ATOM 0 HE1 MET B 4 7.467 3.370 -9.687 1.00 0.00 H new ATOM 0 HE2 MET B 4 8.127 2.020 -8.734 1.00 0.00 H new ATOM 0 HE3 MET B 4 6.595 1.821 -9.617 1.00 0.00 H new ATOM 67 N GLU B 5 7.850 -2.494 -6.301 1.00 0.00 N ATOM 68 CA GLU B 5 7.579 -3.852 -6.647 1.00 0.00 C ATOM 69 C GLU B 5 7.725 -4.738 -5.437 1.00 0.00 C ATOM 70 O GLU B 5 8.746 -5.392 -5.207 1.00 0.00 O ATOM 71 CB GLU B 5 8.382 -4.319 -7.855 1.00 0.00 C ATOM 72 CG GLU B 5 7.969 -3.598 -9.128 1.00 0.00 C ATOM 73 CD GLU B 5 8.740 -4.026 -10.348 1.00 0.00 C ATOM 74 OE1 GLU B 5 8.462 -5.124 -10.894 1.00 0.00 O ATOM 75 OE2 GLU B 5 9.604 -3.265 -10.816 1.00 0.00 O ATOM 0 H GLU B 5 8.809 -2.192 -6.471 1.00 0.00 H new ATOM 0 HA GLU B 5 6.540 -3.925 -6.970 1.00 0.00 H new ATOM 0 HB2 GLU B 5 9.443 -4.151 -7.672 1.00 0.00 H new ATOM 0 HB3 GLU B 5 8.247 -5.393 -7.987 1.00 0.00 H new ATOM 0 HG2 GLU B 5 6.907 -3.769 -9.303 1.00 0.00 H new ATOM 0 HG3 GLU B 5 8.100 -2.525 -8.985 1.00 0.00 H new ATOM 82 N GLU B 6 6.722 -4.648 -4.631 1.00 0.00 N ATOM 83 CA GLU B 6 6.580 -5.349 -3.408 1.00 0.00 C ATOM 84 C GLU B 6 5.114 -5.636 -3.326 1.00 0.00 C ATOM 85 O GLU B 6 4.319 -4.936 -3.972 1.00 0.00 O ATOM 86 CB GLU B 6 6.964 -4.437 -2.245 1.00 0.00 C ATOM 87 CG GLU B 6 7.106 -5.112 -0.887 1.00 0.00 C ATOM 88 CD GLU B 6 7.439 -4.127 0.214 1.00 0.00 C ATOM 89 OE1 GLU B 6 8.609 -3.706 0.322 1.00 0.00 O ATOM 90 OE2 GLU B 6 6.556 -3.778 1.010 1.00 0.00 O ATOM 0 H GLU B 6 5.927 -4.040 -4.827 1.00 0.00 H new ATOM 0 HA GLU B 6 7.203 -6.242 -3.362 1.00 0.00 H new ATOM 0 HB2 GLU B 6 7.909 -3.950 -2.487 1.00 0.00 H new ATOM 0 HB3 GLU B 6 6.213 -3.652 -2.162 1.00 0.00 H new ATOM 0 HG2 GLU B 6 6.177 -5.627 -0.641 1.00 0.00 H new ATOM 0 HG3 GLU B 6 7.887 -5.870 -0.941 1.00 0.00 H new ATOM 97 N VAL B 7 4.757 -6.595 -2.566 1.00 0.00 N ATOM 98 CA VAL B 7 3.384 -6.994 -2.417 1.00 0.00 C ATOM 99 C VAL B 7 3.168 -7.585 -1.033 1.00 0.00 C ATOM 100 O VAL B 7 3.848 -8.540 -0.632 1.00 0.00 O ATOM 101 CB VAL B 7 2.917 -7.973 -3.564 1.00 0.00 C ATOM 102 CG1 VAL B 7 3.839 -9.177 -3.699 1.00 0.00 C ATOM 103 CG2 VAL B 7 1.468 -8.423 -3.365 1.00 0.00 C ATOM 0 H VAL B 7 5.411 -7.147 -2.011 1.00 0.00 H new ATOM 0 HA VAL B 7 2.757 -6.108 -2.514 1.00 0.00 H new ATOM 0 HB VAL B 7 2.972 -7.409 -4.495 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.479 -9.823 -4.500 1.00 0.00 H new ATOM 0 HG12 VAL B 7 4.848 -8.838 -3.932 1.00 0.00 H new ATOM 0 HG13 VAL B 7 3.851 -9.733 -2.762 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.182 -9.096 -4.173 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.376 -8.942 -2.411 1.00 0.00 H new ATOM 0 HG23 VAL B 7 0.813 -7.552 -3.369 1.00 0.00 H new ATOM 113 N ILE B 8 2.273 -6.992 -0.291 1.00 0.00 N ATOM 114 CA ILE B 8 1.972 -7.421 1.066 1.00 0.00 C ATOM 115 C ILE B 8 0.476 -7.387 1.287 1.00 0.00 C ATOM 116 O ILE B 8 -0.279 -6.909 0.421 1.00 0.00 O ATOM 117 CB ILE B 8 2.667 -6.541 2.160 1.00 0.00 C ATOM 118 CG1 ILE B 8 2.258 -5.072 2.008 1.00 0.00 C ATOM 119 CG2 ILE B 8 4.189 -6.706 2.131 1.00 0.00 C ATOM 120 CD1 ILE B 8 2.878 -4.130 3.028 1.00 0.00 C ATOM 0 H ILE B 8 1.723 -6.192 -0.604 1.00 0.00 H new ATOM 0 HA ILE B 8 2.362 -8.434 1.168 1.00 0.00 H new ATOM 0 HB ILE B 8 2.328 -6.887 3.137 1.00 0.00 H new ATOM 0 HG12 ILE B 8 2.532 -4.734 1.008 1.00 0.00 H new ATOM 0 HG13 ILE B 8 1.173 -5.002 2.082 1.00 0.00 H new ATOM 0 HG21 ILE B 8 4.638 -6.081 2.903 1.00 0.00 H new ATOM 0 HG22 ILE B 8 4.445 -7.749 2.314 1.00 0.00 H new ATOM 0 HG23 ILE B 8 4.569 -6.405 1.155 1.00 0.00 H new ATOM 0 HD11 ILE B 8 2.531 -3.113 2.842 1.00 0.00 H new ATOM 0 HD12 ILE B 8 2.584 -4.436 4.032 1.00 0.00 H new ATOM 0 HD13 ILE B 8 3.964 -4.164 2.942 1.00 0.00 H new ATOM 132 N LYS B 9 0.058 -7.890 2.413 1.00 0.00 N ATOM 133 CA LYS B 9 -1.334 -7.917 2.786 1.00 0.00 C ATOM 134 C LYS B 9 -1.511 -7.095 4.056 1.00 0.00 C ATOM 135 O LYS B 9 -0.690 -7.184 4.989 1.00 0.00 O ATOM 136 CB LYS B 9 -1.818 -9.357 3.002 1.00 0.00 C ATOM 137 CG LYS B 9 -3.316 -9.469 3.276 1.00 0.00 C ATOM 138 CD LYS B 9 -3.762 -10.906 3.484 1.00 0.00 C ATOM 139 CE LYS B 9 -3.170 -11.514 4.749 1.00 0.00 C ATOM 140 NZ LYS B 9 -3.579 -10.783 5.974 1.00 0.00 N ATOM 0 H LYS B 9 0.680 -8.299 3.110 1.00 0.00 H new ATOM 0 HA LYS B 9 -1.934 -7.490 1.982 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -1.574 -9.949 2.120 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -1.272 -9.792 3.839 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -3.565 -8.883 4.160 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -3.868 -9.037 2.441 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -4.850 -10.943 3.540 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -3.467 -11.505 2.622 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -3.483 -12.555 4.829 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -2.083 -11.513 4.675 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -3.356 -11.357 6.812 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -3.066 -9.880 6.027 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -4.602 -10.599 5.943 1.00 0.00 H new ATOM 154 N LEU B 10 -2.558 -6.315 4.092 1.00 0.00 N ATOM 155 CA LEU B 10 -2.828 -5.381 5.167 1.00 0.00 C ATOM 156 C LEU B 10 -4.262 -4.944 5.091 1.00 0.00 C ATOM 157 O LEU B 10 -4.914 -5.153 4.085 1.00 0.00 O ATOM 158 CB LEU B 10 -1.883 -4.125 5.149 1.00 0.00 C ATOM 159 CG LEU B 10 -1.817 -3.237 3.915 1.00 0.00 C ATOM 160 CD1 LEU B 10 -0.699 -2.240 4.087 1.00 0.00 C ATOM 161 CD2 LEU B 10 -1.591 -3.980 2.618 1.00 0.00 C ATOM 0 H LEU B 10 -3.268 -6.307 3.360 1.00 0.00 H new ATOM 0 HA LEU B 10 -2.632 -5.901 6.105 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -2.170 -3.492 5.988 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -0.871 -4.478 5.348 1.00 0.00 H new ATOM 0 HG LEU B 10 -2.794 -2.760 3.838 1.00 0.00 H new ATOM 0 HD11 LEU B 10 -0.644 -1.599 3.207 1.00 0.00 H new ATOM 0 HD12 LEU B 10 -0.889 -1.629 4.970 1.00 0.00 H new ATOM 0 HD13 LEU B 10 0.246 -2.770 4.209 1.00 0.00 H new ATOM 0 HD21 LEU B 10 -1.558 -3.269 1.792 1.00 0.00 H new ATOM 0 HD22 LEU B 10 -0.646 -4.522 2.669 1.00 0.00 H new ATOM 0 HD23 LEU B 10 -2.406 -4.686 2.456 1.00 0.00 H new ATOM 173 N CYS B 11 -4.707 -4.293 6.119 1.00 0.00 N ATOM 174 CA CYS B 11 -6.104 -3.870 6.281 1.00 0.00 C ATOM 175 C CYS B 11 -6.123 -2.726 7.287 1.00 0.00 C ATOM 176 O CYS B 11 -5.139 -2.529 7.980 1.00 0.00 O ATOM 177 CB CYS B 11 -6.985 -5.004 6.844 1.00 0.00 C ATOM 178 SG CYS B 11 -7.000 -6.596 5.918 1.00 0.00 S ATOM 0 H CYS B 11 -4.111 -4.023 6.901 1.00 0.00 H new ATOM 0 HA CYS B 11 -6.496 -3.580 5.306 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -6.660 -5.209 7.864 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -8.010 -4.638 6.903 1.00 0.00 H new ATOM 183 N GLY B 12 -7.205 -1.962 7.312 1.00 0.00 N ATOM 184 CA GLY B 12 -7.405 -0.877 8.282 1.00 0.00 C ATOM 185 C GLY B 12 -6.225 0.062 8.436 1.00 0.00 C ATOM 186 O GLY B 12 -5.638 0.540 7.447 1.00 0.00 O ATOM 0 H GLY B 12 -7.980 -2.072 6.658 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.277 -0.296 7.982 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -7.633 -1.315 9.254 1.00 0.00 H new ATOM 190 N ARG B 13 -5.848 0.283 9.673 1.00 0.00 N ATOM 191 CA ARG B 13 -4.731 1.145 10.001 1.00 0.00 C ATOM 192 C ARG B 13 -3.420 0.578 9.450 1.00 0.00 C ATOM 193 O ARG B 13 -2.533 1.331 9.105 1.00 0.00 O ATOM 194 CB ARG B 13 -4.659 1.411 11.519 1.00 0.00 C ATOM 195 CG ARG B 13 -3.433 2.187 11.991 1.00 0.00 C ATOM 196 CD ARG B 13 -3.366 3.585 11.406 1.00 0.00 C ATOM 197 NE ARG B 13 -2.146 4.270 11.833 1.00 0.00 N ATOM 198 CZ ARG B 13 -1.860 5.560 11.635 1.00 0.00 C ATOM 199 NH1 ARG B 13 -2.733 6.369 11.033 1.00 0.00 N ATOM 200 NH2 ARG B 13 -0.701 6.038 12.066 1.00 0.00 N ATOM 0 H ARG B 13 -6.307 -0.130 10.485 1.00 0.00 H new ATOM 0 HA ARG B 13 -4.891 2.109 9.518 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -5.552 1.960 11.817 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -4.685 0.454 12.040 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -3.446 2.253 13.079 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -2.532 1.638 11.716 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -3.396 3.530 10.318 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -4.239 4.158 11.720 1.00 0.00 H new ATOM 0 HE ARG B 13 -1.450 3.712 12.327 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -3.632 6.005 10.717 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -2.502 7.352 10.888 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -0.041 5.423 12.542 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -0.469 7.021 11.922 1.00 0.00 H new ATOM 214 N GLU B 14 -3.331 -0.744 9.310 1.00 0.00 N ATOM 215 CA GLU B 14 -2.149 -1.376 8.719 1.00 0.00 C ATOM 216 C GLU B 14 -1.992 -0.931 7.282 1.00 0.00 C ATOM 217 O GLU B 14 -0.878 -0.688 6.831 1.00 0.00 O ATOM 218 CB GLU B 14 -2.239 -2.901 8.775 1.00 0.00 C ATOM 219 CG GLU B 14 -2.105 -3.494 10.156 1.00 0.00 C ATOM 220 CD GLU B 14 -0.760 -3.212 10.752 1.00 0.00 C ATOM 221 OE1 GLU B 14 0.238 -3.725 10.235 1.00 0.00 O ATOM 222 OE2 GLU B 14 -0.674 -2.487 11.766 1.00 0.00 O ATOM 0 H GLU B 14 -4.060 -1.398 9.596 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.281 -1.066 9.300 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -3.196 -3.210 8.354 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -1.460 -3.320 8.138 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -2.882 -3.088 10.803 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -2.262 -4.571 10.106 1.00 0.00 H new ATOM 229 N LEU B 15 -3.128 -0.773 6.571 1.00 0.00 N ATOM 230 CA LEU B 15 -3.087 -0.312 5.176 1.00 0.00 C ATOM 231 C LEU B 15 -2.483 1.072 5.151 1.00 0.00 C ATOM 232 O LEU B 15 -1.592 1.376 4.362 1.00 0.00 O ATOM 233 CB LEU B 15 -4.505 -0.160 4.573 1.00 0.00 C ATOM 234 CG LEU B 15 -5.298 -1.401 4.227 1.00 0.00 C ATOM 235 CD1 LEU B 15 -6.777 -1.054 4.174 1.00 0.00 C ATOM 236 CD2 LEU B 15 -4.906 -1.912 2.871 1.00 0.00 C ATOM 0 H LEU B 15 -4.064 -0.954 6.934 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.517 -1.046 4.607 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -5.099 0.423 5.276 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.413 0.434 3.664 1.00 0.00 H new ATOM 0 HG LEU B 15 -5.097 -2.158 4.985 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -7.351 -1.946 3.925 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -7.097 -0.676 5.145 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -6.945 -0.291 3.414 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -5.486 -2.805 2.637 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -5.103 -1.145 2.122 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -3.844 -2.158 2.868 1.00 0.00 H new ATOM 248 N VAL B 16 -2.920 1.861 6.108 1.00 0.00 N ATOM 249 CA VAL B 16 -2.521 3.249 6.240 1.00 0.00 C ATOM 250 C VAL B 16 -1.059 3.340 6.675 1.00 0.00 C ATOM 251 O VAL B 16 -0.357 4.306 6.357 1.00 0.00 O ATOM 252 CB VAL B 16 -3.429 3.976 7.265 1.00 0.00 C ATOM 253 CG1 VAL B 16 -3.135 5.459 7.317 1.00 0.00 C ATOM 254 CG2 VAL B 16 -4.892 3.737 6.949 1.00 0.00 C ATOM 0 H VAL B 16 -3.573 1.553 6.829 1.00 0.00 H new ATOM 0 HA VAL B 16 -2.630 3.735 5.271 1.00 0.00 H new ATOM 0 HB VAL B 16 -3.211 3.560 8.248 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -3.791 5.935 8.046 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -2.096 5.614 7.608 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -3.306 5.899 6.334 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -5.512 4.256 7.680 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.115 4.115 5.951 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.103 2.668 6.988 1.00 0.00 H new ATOM 264 N ARG B 17 -0.614 2.333 7.392 1.00 0.00 N ATOM 265 CA ARG B 17 0.750 2.253 7.839 1.00 0.00 C ATOM 266 C ARG B 17 1.708 2.173 6.679 1.00 0.00 C ATOM 267 O ARG B 17 2.648 2.954 6.603 1.00 0.00 O ATOM 268 CB ARG B 17 0.961 1.120 8.843 1.00 0.00 C ATOM 269 CG ARG B 17 0.318 1.382 10.192 1.00 0.00 C ATOM 270 CD ARG B 17 0.656 0.299 11.186 1.00 0.00 C ATOM 271 NE ARG B 17 2.098 0.235 11.463 1.00 0.00 N ATOM 272 CZ ARG B 17 2.732 -0.842 11.930 1.00 0.00 C ATOM 273 NH1 ARG B 17 2.072 -1.975 12.129 1.00 0.00 N ATOM 274 NH2 ARG B 17 4.031 -0.789 12.192 1.00 0.00 N ATOM 0 H ARG B 17 -1.194 1.545 7.681 1.00 0.00 H new ATOM 0 HA ARG B 17 0.969 3.179 8.371 1.00 0.00 H new ATOM 0 HB2 ARG B 17 0.555 0.197 8.429 1.00 0.00 H new ATOM 0 HB3 ARG B 17 2.031 0.963 8.983 1.00 0.00 H new ATOM 0 HG2 ARG B 17 0.653 2.346 10.575 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -0.764 1.444 10.074 1.00 0.00 H new ATOM 0 HD2 ARG B 17 0.116 0.479 12.116 1.00 0.00 H new ATOM 0 HD3 ARG B 17 0.318 -0.663 10.802 1.00 0.00 H new ATOM 0 HE ARG B 17 2.653 1.072 11.286 1.00 0.00 H new ATOM 0 HH11 ARG B 17 1.074 -2.026 11.925 1.00 0.00 H new ATOM 0 HH12 ARG B 17 2.562 -2.795 12.486 1.00 0.00 H new ATOM 0 HH21 ARG B 17 4.548 0.077 12.037 1.00 0.00 H new ATOM 0 HH22 ARG B 17 4.513 -1.614 12.549 1.00 0.00 H new ATOM 288 N ALA B 18 1.437 1.293 5.758 1.00 0.00 N ATOM 289 CA ALA B 18 2.291 1.153 4.589 1.00 0.00 C ATOM 290 C ALA B 18 2.101 2.326 3.632 1.00 0.00 C ATOM 291 O ALA B 18 3.064 2.828 3.070 1.00 0.00 O ATOM 292 CB ALA B 18 2.039 -0.157 3.883 1.00 0.00 C ATOM 0 H ALA B 18 0.638 0.659 5.783 1.00 0.00 H new ATOM 0 HA ALA B 18 3.326 1.156 4.932 1.00 0.00 H new ATOM 0 HB1 ALA B 18 2.692 -0.233 3.013 1.00 0.00 H new ATOM 0 HB2 ALA B 18 2.244 -0.983 4.564 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.999 -0.202 3.561 1.00 0.00 H new ATOM 298 N GLN B 19 0.859 2.764 3.477 1.00 0.00 N ATOM 299 CA GLN B 19 0.514 3.886 2.604 1.00 0.00 C ATOM 300 C GLN B 19 1.246 5.157 2.991 1.00 0.00 C ATOM 301 O GLN B 19 2.039 5.676 2.209 1.00 0.00 O ATOM 302 CB GLN B 19 -0.986 4.098 2.623 1.00 0.00 C ATOM 303 CG GLN B 19 -1.728 3.128 1.739 1.00 0.00 C ATOM 304 CD GLN B 19 -3.201 3.031 2.031 1.00 0.00 C ATOM 305 OE1 GLN B 19 -3.821 3.965 2.503 1.00 0.00 O ATOM 306 NE2 GLN B 19 -3.774 1.894 1.733 1.00 0.00 N ATOM 0 H GLN B 19 0.057 2.352 3.954 1.00 0.00 H new ATOM 0 HA GLN B 19 0.832 3.639 1.591 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -1.349 3.999 3.646 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -1.208 5.116 2.303 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.594 3.426 0.699 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -1.281 2.140 1.848 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -3.222 1.133 1.338 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -4.773 1.769 1.895 1.00 0.00 H new ATOM 315 N ILE B 20 1.020 5.626 4.206 1.00 0.00 N ATOM 316 CA ILE B 20 1.659 6.846 4.681 1.00 0.00 C ATOM 317 C ILE B 20 3.179 6.684 4.755 1.00 0.00 C ATOM 318 O ILE B 20 3.915 7.642 4.524 1.00 0.00 O ATOM 319 CB ILE B 20 1.067 7.353 6.034 1.00 0.00 C ATOM 320 CG1 ILE B 20 -0.415 7.714 5.846 1.00 0.00 C ATOM 321 CG2 ILE B 20 1.848 8.561 6.576 1.00 0.00 C ATOM 322 CD1 ILE B 20 -1.083 8.286 7.082 1.00 0.00 C ATOM 0 H ILE B 20 0.399 5.182 4.883 1.00 0.00 H new ATOM 0 HA ILE B 20 1.440 7.619 3.945 1.00 0.00 H new ATOM 0 HB ILE B 20 1.156 6.551 6.767 1.00 0.00 H new ATOM 0 HG12 ILE B 20 -0.500 8.437 5.035 1.00 0.00 H new ATOM 0 HG13 ILE B 20 -0.957 6.821 5.535 1.00 0.00 H new ATOM 0 HG21 ILE B 20 1.407 8.886 7.518 1.00 0.00 H new ATOM 0 HG22 ILE B 20 2.888 8.278 6.740 1.00 0.00 H new ATOM 0 HG23 ILE B 20 1.804 9.377 5.854 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -2.126 8.512 6.860 1.00 0.00 H new ATOM 0 HD12 ILE B 20 -1.034 7.558 7.892 1.00 0.00 H new ATOM 0 HD13 ILE B 20 -0.570 9.199 7.383 1.00 0.00 H new ATOM 334 N ALA B 21 3.647 5.459 5.001 1.00 0.00 N ATOM 335 CA ALA B 21 5.084 5.193 5.012 1.00 0.00 C ATOM 336 C ALA B 21 5.670 5.471 3.637 1.00 0.00 C ATOM 337 O ALA B 21 6.740 6.011 3.526 1.00 0.00 O ATOM 338 CB ALA B 21 5.387 3.769 5.440 1.00 0.00 C ATOM 0 H ALA B 21 3.061 4.647 5.193 1.00 0.00 H new ATOM 0 HA ALA B 21 5.546 5.858 5.742 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.465 3.609 5.436 1.00 0.00 H new ATOM 0 HB2 ALA B 21 4.999 3.601 6.445 1.00 0.00 H new ATOM 0 HB3 ALA B 21 4.914 3.073 4.747 1.00 0.00 H new ATOM 344 N ILE B 22 4.920 5.124 2.596 1.00 0.00 N ATOM 345 CA ILE B 22 5.311 5.396 1.214 1.00 0.00 C ATOM 346 C ILE B 22 5.216 6.900 0.924 1.00 0.00 C ATOM 347 O ILE B 22 6.012 7.463 0.160 1.00 0.00 O ATOM 348 CB ILE B 22 4.407 4.627 0.204 1.00 0.00 C ATOM 349 CG1 ILE B 22 4.564 3.113 0.363 1.00 0.00 C ATOM 350 CG2 ILE B 22 4.724 5.038 -1.226 1.00 0.00 C ATOM 351 CD1 ILE B 22 5.941 2.612 0.019 1.00 0.00 C ATOM 0 H ILE B 22 4.023 4.646 2.685 1.00 0.00 H new ATOM 0 HA ILE B 22 6.339 5.056 1.091 1.00 0.00 H new ATOM 0 HB ILE B 22 3.372 4.889 0.422 1.00 0.00 H new ATOM 0 HG12 ILE B 22 4.333 2.838 1.392 1.00 0.00 H new ATOM 0 HG13 ILE B 22 3.834 2.611 -0.273 1.00 0.00 H new ATOM 0 HG21 ILE B 22 4.081 4.489 -1.914 1.00 0.00 H new ATOM 0 HG22 ILE B 22 4.551 6.108 -1.344 1.00 0.00 H new ATOM 0 HG23 ILE B 22 5.767 4.813 -1.447 1.00 0.00 H new ATOM 0 HD11 ILE B 22 5.979 1.531 0.155 1.00 0.00 H new ATOM 0 HD12 ILE B 22 6.168 2.856 -1.019 1.00 0.00 H new ATOM 0 HD13 ILE B 22 6.674 3.086 0.672 1.00 0.00 H new ATOM 363 N CYS B 23 4.275 7.548 1.561 1.00 0.00 N ATOM 364 CA CYS B 23 4.061 8.976 1.343 1.00 0.00 C ATOM 365 C CYS B 23 5.150 9.799 2.025 1.00 0.00 C ATOM 366 O CYS B 23 5.479 10.909 1.603 1.00 0.00 O ATOM 367 CB CYS B 23 2.743 9.362 1.970 1.00 0.00 C ATOM 368 SG CYS B 23 1.281 8.486 1.322 1.00 0.00 S ATOM 0 H CYS B 23 3.640 7.121 2.236 1.00 0.00 H new ATOM 0 HA CYS B 23 4.075 9.170 0.270 1.00 0.00 H new ATOM 0 HB2 CYS B 23 2.805 9.185 3.044 1.00 0.00 H new ATOM 0 HB3 CYS B 23 2.594 10.433 1.832 1.00 0.00 H new ATOM 373 N GLY B 24 5.722 9.223 3.018 1.00 0.00 N ATOM 374 CA GLY B 24 6.786 9.842 3.743 1.00 0.00 C ATOM 375 C GLY B 24 7.972 8.924 3.893 1.00 0.00 C ATOM 376 O GLY B 24 8.408 8.642 5.007 1.00 0.00 O ATOM 0 H GLY B 24 5.466 8.297 3.360 1.00 0.00 H new ATOM 0 HA2 GLY B 24 7.094 10.752 3.229 1.00 0.00 H new ATOM 0 HA3 GLY B 24 6.429 10.138 4.729 1.00 0.00 H new ATOM 380 N MET B 25 8.463 8.422 2.782 1.00 0.00 N ATOM 381 CA MET B 25 9.668 7.581 2.780 1.00 0.00 C ATOM 382 C MET B 25 10.803 8.304 2.100 1.00 0.00 C ATOM 383 O MET B 25 11.769 7.694 1.649 1.00 0.00 O ATOM 384 CB MET B 25 9.417 6.168 2.158 1.00 0.00 C ATOM 385 CG MET B 25 8.799 6.116 0.747 1.00 0.00 C ATOM 386 SD MET B 25 9.878 6.650 -0.603 1.00 0.00 S ATOM 387 CE MET B 25 11.164 5.401 -0.514 1.00 0.00 C ATOM 0 H MET B 25 8.055 8.574 1.860 1.00 0.00 H new ATOM 0 HA MET B 25 9.947 7.399 3.818 1.00 0.00 H new ATOM 0 HB2 MET B 25 10.369 5.638 2.129 1.00 0.00 H new ATOM 0 HB3 MET B 25 8.765 5.614 2.833 1.00 0.00 H new ATOM 0 HG2 MET B 25 8.479 5.093 0.548 1.00 0.00 H new ATOM 0 HG3 MET B 25 7.904 6.738 0.739 1.00 0.00 H new ATOM 0 HE1 MET B 25 11.882 5.560 -1.319 1.00 0.00 H new ATOM 0 HE2 MET B 25 11.675 5.472 0.446 1.00 0.00 H new ATOM 0 HE3 MET B 25 10.718 4.412 -0.615 1.00 0.00 H new ATOM 397 N SER B 26 10.743 9.626 2.171 1.00 0.00 N ATOM 398 CA SER B 26 11.651 10.540 1.483 1.00 0.00 C ATOM 399 C SER B 26 13.113 10.498 2.007 1.00 0.00 C ATOM 400 O SER B 26 13.939 11.366 1.693 1.00 0.00 O ATOM 401 CB SER B 26 11.071 11.934 1.564 1.00 0.00 C ATOM 402 OG SER B 26 9.691 11.906 1.184 1.00 0.00 O ATOM 0 H SER B 26 10.038 10.111 2.727 1.00 0.00 H new ATOM 0 HA SER B 26 11.728 10.216 0.445 1.00 0.00 H new ATOM 0 HB2 SER B 26 11.171 12.321 2.578 1.00 0.00 H new ATOM 0 HB3 SER B 26 11.625 12.607 0.909 1.00 0.00 H new ATOM 0 HG SER B 26 9.318 12.811 1.239 1.00 0.00 H new ATOM 408 N THR B 27 13.424 9.476 2.756 1.00 0.00 N ATOM 409 CA THR B 27 14.766 9.214 3.197 1.00 0.00 C ATOM 410 C THR B 27 15.482 8.495 2.048 1.00 0.00 C ATOM 411 O THR B 27 16.702 8.416 1.973 1.00 0.00 O ATOM 412 CB THR B 27 14.738 8.334 4.445 1.00 0.00 C ATOM 413 OG1 THR B 27 13.727 8.844 5.339 1.00 0.00 O ATOM 414 CG2 THR B 27 16.084 8.347 5.159 1.00 0.00 C ATOM 0 H THR B 27 12.742 8.791 3.082 1.00 0.00 H new ATOM 0 HA THR B 27 15.285 10.137 3.453 1.00 0.00 H new ATOM 0 HB THR B 27 14.518 7.308 4.149 1.00 0.00 H new ATOM 0 HG1 THR B 27 13.694 8.289 6.146 1.00 0.00 H new ATOM 0 HG21 THR B 27 16.033 7.712 6.043 1.00 0.00 H new ATOM 0 HG22 THR B 27 16.856 7.972 4.487 1.00 0.00 H new ATOM 0 HG23 THR B 27 16.327 9.366 5.458 1.00 0.00 H new ATOM 422 N TRP B 28 14.674 8.025 1.156 1.00 0.00 N ATOM 423 CA TRP B 28 15.079 7.371 -0.048 1.00 0.00 C ATOM 424 C TRP B 28 14.188 7.918 -1.163 1.00 0.00 C ATOM 425 O TRP B 28 13.155 8.532 -0.878 1.00 0.00 O ATOM 426 CB TRP B 28 14.924 5.844 0.106 1.00 0.00 C ATOM 427 CG TRP B 28 15.455 5.038 -1.046 1.00 0.00 C ATOM 428 CD1 TRP B 28 14.732 4.289 -1.926 1.00 0.00 C ATOM 429 CD2 TRP B 28 16.827 4.916 -1.447 1.00 0.00 C ATOM 430 NE1 TRP B 28 15.569 3.701 -2.840 1.00 0.00 N ATOM 431 CE2 TRP B 28 16.858 4.072 -2.569 1.00 0.00 C ATOM 432 CE3 TRP B 28 18.029 5.437 -0.963 1.00 0.00 C ATOM 433 CZ2 TRP B 28 18.042 3.736 -3.213 1.00 0.00 C ATOM 434 CZ3 TRP B 28 19.205 5.104 -1.606 1.00 0.00 C ATOM 435 CH2 TRP B 28 19.202 4.262 -2.720 1.00 0.00 C ATOM 0 H TRP B 28 13.660 8.089 1.251 1.00 0.00 H new ATOM 0 HA TRP B 28 16.127 7.560 -0.279 1.00 0.00 H new ATOM 0 HB2 TRP B 28 15.435 5.531 1.016 1.00 0.00 H new ATOM 0 HB3 TRP B 28 13.867 5.611 0.238 1.00 0.00 H new ATOM 0 HD1 TRP B 28 13.658 4.175 -1.906 1.00 0.00 H new ATOM 0 HE1 TRP B 28 15.277 3.086 -3.600 1.00 0.00 H new ATOM 0 HE3 TRP B 28 18.039 6.088 -0.102 1.00 0.00 H new ATOM 0 HZ2 TRP B 28 18.045 3.082 -4.073 1.00 0.00 H new ATOM 0 HZ3 TRP B 28 20.141 5.501 -1.242 1.00 0.00 H new ATOM 0 HH2 TRP B 28 20.138 4.021 -3.202 1.00 0.00 H new ATOM 446 N SER B 29 14.585 7.747 -2.391 1.00 0.00 N ATOM 447 CA SER B 29 13.822 8.243 -3.512 1.00 0.00 C ATOM 448 C SER B 29 12.684 7.281 -3.851 1.00 0.00 C ATOM 449 O SER B 29 12.913 6.193 -4.381 1.00 0.00 O ATOM 450 CB SER B 29 14.744 8.426 -4.697 1.00 0.00 C ATOM 451 OG SER B 29 15.875 9.213 -4.320 1.00 0.00 O ATOM 0 H SER B 29 15.444 7.262 -2.649 1.00 0.00 H new ATOM 0 HA SER B 29 13.378 9.204 -3.254 1.00 0.00 H new ATOM 0 HB2 SER B 29 15.073 7.454 -5.065 1.00 0.00 H new ATOM 0 HB3 SER B 29 14.209 8.911 -5.513 1.00 0.00 H new ATOM 0 HG SER B 29 16.468 9.325 -5.092 1.00 0.00 H new HETATM 457 N NH2 B 30 11.479 7.644 -3.486 1.00 0.00 N TER 460 NH2 B 30 HETATM 461 N PCA A 1 -14.159 2.174 -8.777 1.00 0.00 N HETATM 462 CA PCA A 1 -13.244 2.996 -7.973 1.00 0.00 C HETATM 463 CB PCA A 1 -13.988 3.372 -6.712 1.00 0.00 C HETATM 464 CG PCA A 1 -15.333 2.688 -6.794 1.00 0.00 C HETATM 465 CD PCA A 1 -15.257 1.884 -8.078 1.00 0.00 C HETATM 466 OE PCA A 1 -16.106 1.058 -8.407 1.00 0.00 O HETATM 467 C PCA A 1 -11.986 2.218 -7.622 1.00 0.00 C HETATM 468 O PCA A 1 -12.029 1.235 -6.854 1.00 0.00 O HETATM 0 H2 PCA A 1 -15.011 2.725 -9.005 1.00 0.00 H new HETATM 0 HA PCA A 1 -12.935 3.880 -8.530 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -13.441 3.049 -5.826 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -14.105 4.453 -6.637 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -15.508 2.046 -5.931 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -16.148 3.411 -6.823 1.00 0.00 H new ATOM 474 N LEU A 2 -10.880 2.624 -8.203 1.00 0.00 N ATOM 475 CA LEU A 2 -9.610 1.946 -8.005 1.00 0.00 C ATOM 476 C LEU A 2 -9.106 2.074 -6.571 1.00 0.00 C ATOM 477 O LEU A 2 -8.498 1.153 -6.056 1.00 0.00 O ATOM 478 CB LEU A 2 -8.509 2.384 -9.019 1.00 0.00 C ATOM 479 CG LEU A 2 -7.927 3.819 -8.917 1.00 0.00 C ATOM 480 CD1 LEU A 2 -6.712 3.942 -9.815 1.00 0.00 C ATOM 481 CD2 LEU A 2 -8.944 4.881 -9.314 1.00 0.00 C ATOM 0 H LEU A 2 -10.831 3.431 -8.825 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.816 0.893 -8.200 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.679 1.684 -8.927 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.918 2.264 -10.022 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.653 3.985 -7.875 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.306 4.951 -9.741 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.955 3.222 -9.504 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.000 3.742 -10.847 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.491 5.869 -9.227 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.259 4.716 -10.344 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.810 4.819 -8.655 1.00 0.00 H new ATOM 493 N TYR A 3 -9.399 3.193 -5.926 1.00 0.00 N ATOM 494 CA TYR A 3 -8.952 3.438 -4.554 1.00 0.00 C ATOM 495 C TYR A 3 -9.686 2.574 -3.558 1.00 0.00 C ATOM 496 O TYR A 3 -9.068 1.900 -2.735 1.00 0.00 O ATOM 497 CB TYR A 3 -9.101 4.900 -4.170 1.00 0.00 C ATOM 498 CG TYR A 3 -8.016 5.804 -4.689 1.00 0.00 C ATOM 499 CD1 TYR A 3 -7.963 6.199 -6.016 1.00 0.00 C ATOM 500 CD2 TYR A 3 -7.038 6.266 -3.833 1.00 0.00 C ATOM 501 CE1 TYR A 3 -6.958 7.028 -6.467 1.00 0.00 C ATOM 502 CE2 TYR A 3 -6.041 7.091 -4.274 1.00 0.00 C ATOM 503 CZ TYR A 3 -5.999 7.469 -5.582 1.00 0.00 C ATOM 504 OH TYR A 3 -4.984 8.295 -6.010 1.00 0.00 O ATOM 0 H TYR A 3 -9.947 3.953 -6.329 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.895 3.174 -4.525 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -10.062 5.261 -4.537 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.127 4.974 -3.083 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -8.719 5.853 -6.706 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -7.060 5.970 -2.794 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.923 7.329 -7.504 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -5.287 7.443 -3.586 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.130 7.979 -5.647 1.00 0.00 H new ATOM 514 N SER A 4 -10.994 2.591 -3.636 1.00 0.00 N ATOM 515 CA SER A 4 -11.828 1.809 -2.750 1.00 0.00 C ATOM 516 C SER A 4 -11.516 0.314 -2.898 1.00 0.00 C ATOM 517 O SER A 4 -11.470 -0.432 -1.909 1.00 0.00 O ATOM 518 CB SER A 4 -13.276 2.080 -3.087 1.00 0.00 C ATOM 519 OG SER A 4 -13.507 3.481 -3.165 1.00 0.00 O ATOM 0 H SER A 4 -11.513 3.147 -4.315 1.00 0.00 H new ATOM 0 HA SER A 4 -11.630 2.091 -1.716 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.531 1.608 -4.036 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.922 1.639 -2.328 1.00 0.00 H new ATOM 0 HG SER A 4 -14.448 3.646 -3.385 1.00 0.00 H new ATOM 525 N ALA A 5 -11.262 -0.105 -4.131 1.00 0.00 N ATOM 526 CA ALA A 5 -10.936 -1.481 -4.405 1.00 0.00 C ATOM 527 C ALA A 5 -9.520 -1.804 -3.971 1.00 0.00 C ATOM 528 O ALA A 5 -9.247 -2.917 -3.606 1.00 0.00 O ATOM 529 CB ALA A 5 -11.128 -1.801 -5.873 1.00 0.00 C ATOM 0 H ALA A 5 -11.278 0.498 -4.954 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.618 -2.104 -3.827 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.875 -2.846 -6.054 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -12.167 -1.626 -6.151 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.480 -1.162 -6.473 1.00 0.00 H new ATOM 535 N LEU A 6 -8.641 -0.807 -4.000 1.00 0.00 N ATOM 536 CA LEU A 6 -7.228 -0.969 -3.626 1.00 0.00 C ATOM 537 C LEU A 6 -7.143 -1.431 -2.190 1.00 0.00 C ATOM 538 O LEU A 6 -6.577 -2.475 -1.911 1.00 0.00 O ATOM 539 CB LEU A 6 -6.481 0.377 -3.840 1.00 0.00 C ATOM 540 CG LEU A 6 -4.931 0.403 -3.835 1.00 0.00 C ATOM 541 CD1 LEU A 6 -4.475 1.661 -4.547 1.00 0.00 C ATOM 542 CD2 LEU A 6 -4.334 0.388 -2.412 1.00 0.00 C ATOM 0 H LEU A 6 -8.883 0.142 -4.284 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.752 -1.722 -4.253 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.811 0.784 -4.796 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.821 1.065 -3.066 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.581 -0.498 -4.339 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.386 1.700 -4.555 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.846 1.654 -5.572 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.865 2.536 -4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.246 0.407 -2.474 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.682 1.263 -1.862 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.652 -0.517 -1.894 1.00 0.00 H new ATOM 554 N ALA A 7 -7.793 -0.688 -1.300 1.00 0.00 N ATOM 555 CA ALA A 7 -7.799 -1.011 0.126 1.00 0.00 C ATOM 556 C ALA A 7 -8.315 -2.436 0.361 1.00 0.00 C ATOM 557 O ALA A 7 -7.718 -3.225 1.115 1.00 0.00 O ATOM 558 CB ALA A 7 -8.652 -0.001 0.884 1.00 0.00 C ATOM 0 H ALA A 7 -8.326 0.147 -1.541 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.776 -0.959 0.498 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.652 -0.248 1.946 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.242 0.999 0.744 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.674 -0.030 0.505 1.00 0.00 H new ATOM 564 N ASN A 8 -9.380 -2.774 -0.339 1.00 0.00 N ATOM 565 CA ASN A 8 -9.992 -4.086 -0.222 1.00 0.00 C ATOM 566 C ASN A 8 -9.104 -5.154 -0.813 1.00 0.00 C ATOM 567 O ASN A 8 -8.944 -6.201 -0.236 1.00 0.00 O ATOM 568 CB ASN A 8 -11.379 -4.125 -0.874 1.00 0.00 C ATOM 569 CG ASN A 8 -12.393 -3.213 -0.201 1.00 0.00 C ATOM 570 OD1 ASN A 8 -13.302 -2.691 -0.847 1.00 0.00 O ATOM 571 ND2 ASN A 8 -12.261 -3.005 1.084 1.00 0.00 N ATOM 0 H ASN A 8 -9.844 -2.152 -1.001 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.116 -4.288 0.842 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -11.287 -3.841 -1.922 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -11.753 -5.149 -0.853 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -12.920 -2.399 1.573 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.499 -3.449 1.597 1.00 0.00 H new ATOM 578 N LYS A 9 -8.498 -4.857 -1.934 1.00 0.00 N ATOM 579 CA LYS A 9 -7.611 -5.772 -2.640 1.00 0.00 C ATOM 580 C LYS A 9 -6.465 -6.186 -1.743 1.00 0.00 C ATOM 581 O LYS A 9 -6.177 -7.375 -1.612 1.00 0.00 O ATOM 582 CB LYS A 9 -7.065 -5.094 -3.905 1.00 0.00 C ATOM 583 CG LYS A 9 -6.198 -5.970 -4.798 1.00 0.00 C ATOM 584 CD LYS A 9 -6.984 -7.111 -5.420 1.00 0.00 C ATOM 585 CE LYS A 9 -8.099 -6.609 -6.326 1.00 0.00 C ATOM 586 NZ LYS A 9 -8.831 -7.720 -6.942 1.00 0.00 N ATOM 0 H LYS A 9 -8.604 -3.955 -2.399 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.174 -6.661 -2.923 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.907 -4.729 -4.492 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.483 -4.222 -3.606 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.760 -5.360 -5.588 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.372 -6.376 -4.214 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.309 -7.746 -5.994 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.410 -7.730 -4.631 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.789 -5.993 -5.749 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.678 -5.973 -7.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.584 -7.343 -7.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.177 -8.293 -7.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.253 -8.313 -6.199 1.00 0.00 H new ATOM 600 N CYS A 10 -5.853 -5.216 -1.108 1.00 0.00 N ATOM 601 CA CYS A 10 -4.734 -5.454 -0.212 1.00 0.00 C ATOM 602 C CYS A 10 -5.189 -6.253 1.008 1.00 0.00 C ATOM 603 O CYS A 10 -4.416 -7.022 1.579 1.00 0.00 O ATOM 604 CB CYS A 10 -4.168 -4.135 0.275 1.00 0.00 C ATOM 605 SG CYS A 10 -3.836 -2.891 -1.000 1.00 0.00 S ATOM 0 H CYS A 10 -6.114 -4.234 -1.195 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.976 -6.012 -0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.864 -3.709 0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.239 -4.336 0.808 1.00 0.00 H new ATOM 610 N CYS A 11 -6.431 -6.065 1.402 1.00 0.00 N ATOM 611 CA CYS A 11 -6.961 -6.738 2.567 1.00 0.00 C ATOM 612 C CYS A 11 -7.405 -8.158 2.223 1.00 0.00 C ATOM 613 O CYS A 11 -7.283 -9.081 3.041 1.00 0.00 O ATOM 614 CB CYS A 11 -8.123 -5.932 3.168 1.00 0.00 C ATOM 615 SG CYS A 11 -8.699 -6.528 4.802 1.00 0.00 S ATOM 0 H CYS A 11 -7.094 -5.449 0.930 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.169 -6.808 3.312 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.815 -4.891 3.264 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.961 -5.954 2.472 1.00 0.00 H new ATOM 620 N HIS A 12 -7.915 -8.335 1.027 1.00 0.00 N ATOM 621 CA HIS A 12 -8.384 -9.633 0.579 1.00 0.00 C ATOM 622 C HIS A 12 -7.239 -10.534 0.193 1.00 0.00 C ATOM 623 O HIS A 12 -7.130 -11.664 0.675 1.00 0.00 O ATOM 624 CB HIS A 12 -9.344 -9.501 -0.612 1.00 0.00 C ATOM 625 CG HIS A 12 -10.732 -9.021 -0.283 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.860 -9.488 -0.905 1.00 0.00 N ATOM 627 CD2 HIS A 12 -11.155 -8.067 0.578 1.00 0.00 C ATOM 628 CE1 HIS A 12 -12.907 -8.826 -0.427 1.00 0.00 C ATOM 629 NE2 HIS A 12 -12.539 -7.943 0.485 1.00 0.00 N ATOM 0 H HIS A 12 -8.018 -7.590 0.338 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.916 -10.078 1.420 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.904 -8.814 -1.335 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.422 -10.472 -1.101 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.519 -7.492 1.235 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.927 -8.988 -0.743 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.140 -7.307 1.009 1.00 0.00 H new ATOM 637 N VAL A 13 -6.397 -10.041 -0.667 1.00 0.00 N ATOM 638 CA VAL A 13 -5.311 -10.832 -1.201 1.00 0.00 C ATOM 639 C VAL A 13 -3.957 -10.156 -1.007 1.00 0.00 C ATOM 640 O VAL A 13 -2.993 -10.778 -0.551 1.00 0.00 O ATOM 641 CB VAL A 13 -5.544 -11.189 -2.703 1.00 0.00 C ATOM 642 CG1 VAL A 13 -6.705 -12.158 -2.844 1.00 0.00 C ATOM 643 CG2 VAL A 13 -5.837 -9.951 -3.543 1.00 0.00 C ATOM 0 H VAL A 13 -6.437 -9.085 -1.021 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.295 -11.762 -0.633 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.624 -11.648 -3.065 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.854 -12.396 -3.897 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.485 -13.072 -2.293 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.610 -11.702 -2.444 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.993 -10.244 -4.581 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.734 -9.460 -3.166 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.994 -9.263 -3.483 1.00 0.00 H new ATOM 653 N GLY A 14 -3.904 -8.913 -1.352 1.00 0.00 N ATOM 654 CA GLY A 14 -2.720 -8.119 -1.237 1.00 0.00 C ATOM 655 C GLY A 14 -2.589 -7.236 -2.443 1.00 0.00 C ATOM 656 O GLY A 14 -3.340 -7.404 -3.413 1.00 0.00 O ATOM 0 H GLY A 14 -4.703 -8.405 -1.732 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.763 -7.513 -0.332 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.845 -8.763 -1.148 1.00 0.00 H new ATOM 660 N CYS A 15 -1.674 -6.324 -2.412 1.00 0.00 N ATOM 661 CA CYS A 15 -1.493 -5.381 -3.497 1.00 0.00 C ATOM 662 C CYS A 15 -0.051 -4.976 -3.584 1.00 0.00 C ATOM 663 O CYS A 15 0.736 -5.234 -2.650 1.00 0.00 O ATOM 664 CB CYS A 15 -2.347 -4.155 -3.269 1.00 0.00 C ATOM 665 SG CYS A 15 -2.014 -3.359 -1.679 1.00 0.00 S ATOM 0 H CYS A 15 -1.022 -6.201 -1.637 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.794 -5.858 -4.430 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.171 -3.440 -4.073 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.399 -4.436 -3.317 1.00 0.00 H new ATOM 670 N THR A 16 0.317 -4.381 -4.688 1.00 0.00 N ATOM 671 CA THR A 16 1.641 -3.948 -4.880 1.00 0.00 C ATOM 672 C THR A 16 1.861 -2.626 -4.181 1.00 0.00 C ATOM 673 O THR A 16 0.948 -1.820 -4.044 1.00 0.00 O ATOM 674 CB THR A 16 2.007 -3.847 -6.368 1.00 0.00 C ATOM 675 OG1 THR A 16 1.095 -2.972 -7.026 1.00 0.00 O ATOM 676 CG2 THR A 16 1.964 -5.213 -7.031 1.00 0.00 C ATOM 0 H THR A 16 -0.309 -4.191 -5.471 1.00 0.00 H new ATOM 0 HA THR A 16 2.301 -4.697 -4.442 1.00 0.00 H new ATOM 0 HB THR A 16 3.021 -3.455 -6.447 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.982 -3.257 -7.957 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.227 -5.115 -8.084 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.674 -5.878 -6.540 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.960 -5.628 -6.945 1.00 0.00 H new ATOM 684 N LYS A 17 3.056 -2.414 -3.751 1.00 0.00 N ATOM 685 CA LYS A 17 3.433 -1.223 -2.999 1.00 0.00 C ATOM 686 C LYS A 17 3.257 0.030 -3.865 1.00 0.00 C ATOM 687 O LYS A 17 2.960 1.087 -3.350 1.00 0.00 O ATOM 688 CB LYS A 17 4.867 -1.386 -2.506 1.00 0.00 C ATOM 689 CG LYS A 17 5.214 -0.708 -1.193 1.00 0.00 C ATOM 690 CD LYS A 17 4.421 -1.316 -0.033 1.00 0.00 C ATOM 691 CE LYS A 17 4.909 -0.826 1.329 1.00 0.00 C ATOM 692 NZ LYS A 17 6.315 -1.207 1.587 1.00 0.00 N ATOM 0 H LYS A 17 3.828 -3.063 -3.904 1.00 0.00 H new ATOM 0 HA LYS A 17 2.784 -1.101 -2.132 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.074 -2.451 -2.405 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.538 -1.003 -3.275 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.282 -0.808 -1.000 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.001 0.359 -1.263 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.366 -1.067 -0.148 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.499 -2.402 -0.074 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.813 0.259 1.379 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.273 -1.239 2.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.527 -1.086 2.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.460 -2.201 1.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.947 -0.601 1.026 1.00 0.00 H new ATOM 706 N ARG A 18 3.408 -0.123 -5.199 1.00 0.00 N ATOM 707 CA ARG A 18 3.129 0.983 -6.153 1.00 0.00 C ATOM 708 C ARG A 18 1.680 1.394 -6.082 1.00 0.00 C ATOM 709 O ARG A 18 1.335 2.555 -6.194 1.00 0.00 O ATOM 710 CB ARG A 18 3.446 0.605 -7.608 1.00 0.00 C ATOM 711 CG ARG A 18 2.866 -0.693 -8.112 1.00 0.00 C ATOM 712 CD ARG A 18 3.290 -0.954 -9.541 1.00 0.00 C ATOM 713 NE ARG A 18 2.687 -2.172 -10.084 1.00 0.00 N ATOM 714 CZ ARG A 18 3.139 -2.844 -11.153 1.00 0.00 C ATOM 715 NH1 ARG A 18 4.262 -2.460 -11.766 1.00 0.00 N ATOM 716 NH2 ARG A 18 2.474 -3.904 -11.594 1.00 0.00 N ATOM 0 H ARG A 18 3.718 -0.989 -5.640 1.00 0.00 H new ATOM 0 HA ARG A 18 3.780 1.806 -5.857 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.092 1.409 -8.253 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.529 0.560 -7.720 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.194 -1.514 -7.475 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.778 -0.658 -8.052 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.009 -0.104 -10.162 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.376 -1.037 -9.586 1.00 0.00 H new ATOM 0 HE ARG A 18 1.859 -2.538 -9.613 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.780 -1.652 -11.421 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.601 -2.975 -12.579 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.622 -4.205 -11.120 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.814 -4.418 -12.407 1.00 0.00 H new ATOM 730 N SER A 19 0.869 0.423 -5.887 1.00 0.00 N ATOM 731 CA SER A 19 -0.546 0.578 -5.804 1.00 0.00 C ATOM 732 C SER A 19 -0.887 1.456 -4.584 1.00 0.00 C ATOM 733 O SER A 19 -1.489 2.527 -4.734 1.00 0.00 O ATOM 734 CB SER A 19 -1.216 -0.830 -5.783 1.00 0.00 C ATOM 735 OG SER A 19 -2.630 -0.781 -5.824 1.00 0.00 O ATOM 0 H SER A 19 1.178 -0.543 -5.776 1.00 0.00 H new ATOM 0 HA SER A 19 -0.945 1.095 -6.677 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.855 -1.408 -6.633 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.904 -1.359 -4.882 1.00 0.00 H new ATOM 0 HG SER A 19 -2.989 -1.693 -5.810 1.00 0.00 H new ATOM 741 N LEU A 20 -0.403 1.082 -3.392 1.00 0.00 N ATOM 742 CA LEU A 20 -0.683 1.910 -2.195 1.00 0.00 C ATOM 743 C LEU A 20 0.078 3.220 -2.276 1.00 0.00 C ATOM 744 O LEU A 20 -0.291 4.200 -1.626 1.00 0.00 O ATOM 745 CB LEU A 20 -0.357 1.247 -0.843 1.00 0.00 C ATOM 746 CG LEU A 20 -0.663 -0.230 -0.629 1.00 0.00 C ATOM 747 CD1 LEU A 20 0.454 -1.092 -1.150 1.00 0.00 C ATOM 748 CD2 LEU A 20 -0.862 -0.510 0.828 1.00 0.00 C ATOM 0 H LEU A 20 0.162 0.249 -3.225 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.762 2.060 -2.215 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.708 1.388 -0.661 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.889 1.804 -0.071 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.576 -0.466 -1.177 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.211 -2.142 -0.985 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.584 -0.913 -2.217 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.378 -0.847 -0.626 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.080 -1.569 0.969 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.044 -0.250 1.375 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.695 0.085 1.202 1.00 0.00 H new ATOM 760 N ALA A 21 1.120 3.233 -3.086 1.00 0.00 N ATOM 761 CA ALA A 21 1.918 4.441 -3.303 1.00 0.00 C ATOM 762 C ALA A 21 1.076 5.520 -3.965 1.00 0.00 C ATOM 763 O ALA A 21 1.231 6.716 -3.694 1.00 0.00 O ATOM 764 CB ALA A 21 3.143 4.150 -4.164 1.00 0.00 C ATOM 0 H ALA A 21 1.441 2.419 -3.611 1.00 0.00 H new ATOM 0 HA ALA A 21 2.257 4.792 -2.328 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.714 5.067 -4.306 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.768 3.407 -3.669 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.824 3.767 -5.133 1.00 0.00 H new ATOM 770 N ARG A 22 0.180 5.085 -4.832 1.00 0.00 N ATOM 771 CA ARG A 22 -0.708 5.982 -5.556 1.00 0.00 C ATOM 772 C ARG A 22 -1.916 6.295 -4.720 1.00 0.00 C ATOM 773 O ARG A 22 -2.626 7.283 -4.966 1.00 0.00 O ATOM 774 CB ARG A 22 -1.139 5.339 -6.857 1.00 0.00 C ATOM 775 CG ARG A 22 0.031 4.927 -7.688 1.00 0.00 C ATOM 776 CD ARG A 22 -0.381 4.216 -8.947 1.00 0.00 C ATOM 777 NE ARG A 22 0.779 3.819 -9.733 1.00 0.00 N ATOM 778 CZ ARG A 22 0.746 3.352 -10.977 1.00 0.00 C ATOM 779 NH1 ARG A 22 -0.417 3.137 -11.585 1.00 0.00 N ATOM 780 NH2 ARG A 22 1.881 3.091 -11.607 1.00 0.00 N ATOM 0 H ARG A 22 0.046 4.099 -5.056 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.176 6.908 -5.773 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.758 4.467 -6.644 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.757 6.038 -7.421 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.617 5.809 -7.947 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.678 4.275 -7.101 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.970 3.335 -8.694 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.021 4.867 -9.542 1.00 0.00 H new ATOM 0 HE ARG A 22 1.694 3.907 -9.291 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.291 3.331 -11.097 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.435 2.779 -12.540 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.773 3.249 -11.138 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.864 2.732 -12.562 1.00 0.00 H new ATOM 794 N PHE A 23 -2.153 5.455 -3.740 1.00 0.00 N ATOM 795 CA PHE A 23 -3.266 5.657 -2.823 1.00 0.00 C ATOM 796 C PHE A 23 -2.894 6.786 -1.908 1.00 0.00 C ATOM 797 O PHE A 23 -3.522 7.852 -1.907 1.00 0.00 O ATOM 798 CB PHE A 23 -3.546 4.404 -1.975 1.00 0.00 C ATOM 799 CG PHE A 23 -4.867 4.445 -1.206 1.00 0.00 C ATOM 800 CD1 PHE A 23 -5.025 5.259 -0.092 1.00 0.00 C ATOM 801 CD2 PHE A 23 -5.938 3.661 -1.598 1.00 0.00 C ATOM 802 CE1 PHE A 23 -6.216 5.289 0.604 1.00 0.00 C ATOM 803 CE2 PHE A 23 -7.130 3.689 -0.903 1.00 0.00 C ATOM 804 CZ PHE A 23 -7.268 4.503 0.197 1.00 0.00 C ATOM 0 H PHE A 23 -1.594 4.623 -3.552 1.00 0.00 H new ATOM 0 HA PHE A 23 -4.166 5.874 -3.399 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.546 3.531 -2.628 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.730 4.271 -1.265 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.203 5.878 0.235 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.840 3.018 -2.460 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.322 5.929 1.467 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.956 3.071 -1.223 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.201 4.525 0.740 1.00 0.00 H new ATOM 814 N CYS A 24 -1.858 6.518 -1.154 1.00 0.00 N ATOM 815 CA CYS A 24 -1.263 7.447 -0.187 1.00 0.00 C ATOM 816 C CYS A 24 -2.235 7.757 0.979 1.00 0.00 C ATOM 817 O CYS A 24 -2.183 7.111 2.030 1.00 0.00 O ATOM 818 CB CYS A 24 -0.747 8.741 -0.880 1.00 0.00 C ATOM 819 SG CYS A 24 0.258 9.828 0.196 1.00 0.00 S ATOM 0 H CYS A 24 -1.378 5.619 -1.187 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.394 6.953 0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.152 8.460 -1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.603 9.307 -1.249 1.00 0.00 H new HETATM 824 N NH2 A 25 -3.120 8.724 0.805 1.00 0.00 N TER 827 NH2 A 25