USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 388 hydrogens (5 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 Set 1.1: A 41 THR OG1 : rot -139:sc= 0.764 USER MOD Set 1.2: A 49 THR OG1 : rot -162:sc= 0.691 USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0937 (180deg=-0.0937) USER MOD Single : A 2 ASN : amide:sc= 0.387 X(o=0.39,f=-0.087) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0134 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.303 K(o=-0.3,f=-1.4) USER MOD Single : A 21 HIS : no HE2:sc= -0.404 K(o=-0.4,f=-2) USER MOD Single : A 24 SER OG : rot 180:sc= -0.022 USER MOD Single : A 26 HIS : no HE2:sc= -0.206 K(o=-0.21,f=-3.9!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0.187 K(o=0.19,f=-6.6!) USER MOD Single : A 39 GLN : amide:sc= -0.618 X(o=-0.62,f=-0.64) USER MOD Single : A 46 THR OG1 : rot -82:sc= 0.287 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.217 X(o=-0.22,f=-0.15) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -17.358 -2.120 1.848 1.00 0.00 N HETATM 2 CA PCA A 1 -17.159 -1.676 0.481 1.00 0.00 C HETATM 3 CB PCA A 1 -18.570 -1.286 0.020 1.00 0.00 C HETATM 4 CG PCA A 1 -19.449 -2.237 0.841 1.00 0.00 C HETATM 5 CD PCA A 1 -18.615 -2.480 2.083 1.00 0.00 C HETATM 6 OE PCA A 1 -19.061 -2.937 3.133 1.00 0.00 O HETATM 7 C PCA A 1 -16.175 -0.510 0.369 1.00 0.00 C HETATM 8 O PCA A 1 -15.860 -0.079 -0.737 1.00 0.00 O HETATM 0 H2 PCA A 1 -18.034 -2.911 1.861 1.00 0.00 H new HETATM 0 HA PCA A 1 -16.708 -2.451 -0.139 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -18.793 -0.240 0.231 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -18.703 -1.431 -1.052 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -20.413 -1.789 1.083 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -19.654 -3.163 0.304 1.00 0.00 H new ATOM 14 N ASN A 2 -15.694 0.000 1.510 1.00 0.00 N ATOM 15 CA ASN A 2 -14.735 1.099 1.549 1.00 0.00 C ATOM 16 C ASN A 2 -13.309 0.604 1.305 1.00 0.00 C ATOM 17 O ASN A 2 -12.349 1.336 1.541 1.00 0.00 O ATOM 18 CB ASN A 2 -14.861 1.840 2.879 1.00 0.00 C ATOM 19 CG ASN A 2 -14.455 0.971 4.059 1.00 0.00 C ATOM 20 OD1 ASN A 2 -15.298 0.368 4.719 1.00 0.00 O ATOM 21 ND2 ASN A 2 -13.158 0.899 4.338 1.00 0.00 N ATOM 0 H ASN A 2 -15.963 -0.343 2.432 1.00 0.00 H new ATOM 0 HA ASN A 2 -14.962 1.796 0.743 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -14.237 2.734 2.856 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -15.890 2.173 3.012 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -12.836 0.330 5.121 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -12.485 1.413 3.769 1.00 0.00 H new ATOM 28 N CYS A 3 -13.170 -0.639 0.840 1.00 0.00 N ATOM 29 CA CYS A 3 -11.880 -1.271 0.633 1.00 0.00 C ATOM 30 C CYS A 3 -11.954 -2.285 -0.512 1.00 0.00 C ATOM 31 O CYS A 3 -12.202 -3.470 -0.283 1.00 0.00 O ATOM 32 CB CYS A 3 -11.437 -1.945 1.928 1.00 0.00 C ATOM 33 SG CYS A 3 -12.736 -2.799 2.857 1.00 0.00 S ATOM 0 H CYS A 3 -13.961 -1.235 0.596 1.00 0.00 H new ATOM 0 HA CYS A 3 -11.147 -0.513 0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.653 -2.664 1.691 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.991 -1.189 2.575 1.00 0.00 H new ATOM 38 N PRO A 4 -11.737 -1.826 -1.754 1.00 0.00 N ATOM 39 CA PRO A 4 -11.646 -2.675 -2.932 1.00 0.00 C ATOM 40 C PRO A 4 -10.317 -3.433 -2.940 1.00 0.00 C ATOM 41 O PRO A 4 -9.480 -3.248 -2.057 1.00 0.00 O ATOM 42 CB PRO A 4 -11.750 -1.715 -4.116 1.00 0.00 C ATOM 43 CG PRO A 4 -11.127 -0.430 -3.571 1.00 0.00 C ATOM 44 CD PRO A 4 -11.559 -0.428 -2.105 1.00 0.00 C ATOM 0 HA PRO A 4 -12.428 -3.434 -2.963 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.210 -2.088 -4.987 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -12.785 -1.563 -4.423 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -10.042 -0.435 -3.671 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.492 0.450 -4.100 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.805 0.043 -1.474 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -12.484 0.132 -1.969 1.00 0.00 H new ATOM 52 N THR A 5 -10.123 -4.289 -3.947 1.00 0.00 N ATOM 53 CA THR A 5 -8.912 -5.094 -4.071 1.00 0.00 C ATOM 54 C THR A 5 -8.280 -4.882 -5.439 1.00 0.00 C ATOM 55 O THR A 5 -8.958 -5.000 -6.460 1.00 0.00 O ATOM 56 CB THR A 5 -9.249 -6.571 -3.865 1.00 0.00 C ATOM 57 OG1 THR A 5 -9.988 -6.737 -2.672 1.00 0.00 O ATOM 58 CG2 THR A 5 -7.973 -7.408 -3.763 1.00 0.00 C ATOM 0 H THR A 5 -10.800 -4.441 -4.695 1.00 0.00 H new ATOM 0 HA THR A 5 -8.198 -4.785 -3.307 1.00 0.00 H new ATOM 0 HB THR A 5 -9.836 -6.903 -4.721 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.201 -7.686 -2.549 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.236 -8.456 -3.617 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.395 -7.304 -4.681 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.377 -7.062 -2.918 1.00 0.00 H new ATOM 66 N ARG A 6 -6.980 -4.573 -5.459 1.00 0.00 N ATOM 67 CA ARG A 6 -6.198 -4.426 -6.681 1.00 0.00 C ATOM 68 C ARG A 6 -4.812 -5.017 -6.461 1.00 0.00 C ATOM 69 O ARG A 6 -4.191 -4.764 -5.429 1.00 0.00 O ATOM 70 CB ARG A 6 -6.066 -2.943 -7.051 1.00 0.00 C ATOM 71 CG ARG A 6 -7.406 -2.275 -7.374 1.00 0.00 C ATOM 72 CD ARG A 6 -8.035 -2.848 -8.644 1.00 0.00 C ATOM 73 NE ARG A 6 -7.203 -2.592 -9.825 1.00 0.00 N ATOM 74 CZ ARG A 6 -7.348 -3.221 -10.995 1.00 0.00 C ATOM 75 NH1 ARG A 6 -8.288 -4.148 -11.153 1.00 0.00 N ATOM 76 NH2 ARG A 6 -6.549 -2.922 -12.015 1.00 0.00 N ATOM 0 H ARG A 6 -6.436 -4.416 -4.610 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.702 -4.950 -7.493 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.593 -2.411 -6.226 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.404 -2.848 -7.912 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.091 -2.410 -6.537 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.257 -1.202 -7.494 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.179 -3.922 -8.526 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.022 -2.409 -8.792 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.467 -1.890 -9.748 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.906 -4.385 -10.377 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.391 -4.622 -12.050 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.825 -2.212 -11.905 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.660 -3.403 -12.908 1.00 0.00 H new ATOM 90 N ARG A 7 -4.329 -5.800 -7.425 1.00 0.00 N ATOM 91 CA ARG A 7 -3.032 -6.461 -7.356 1.00 0.00 C ATOM 92 C ARG A 7 -2.350 -6.372 -8.718 1.00 0.00 C ATOM 93 O ARG A 7 -3.004 -6.092 -9.721 1.00 0.00 O ATOM 94 CB ARG A 7 -3.220 -7.923 -6.942 1.00 0.00 C ATOM 95 CG ARG A 7 -3.789 -8.056 -5.528 1.00 0.00 C ATOM 96 CD ARG A 7 -2.839 -7.471 -4.480 1.00 0.00 C ATOM 97 NE ARG A 7 -3.338 -7.720 -3.123 1.00 0.00 N ATOM 98 CZ ARG A 7 -4.004 -6.840 -2.365 1.00 0.00 C ATOM 99 NH1 ARG A 7 -4.277 -5.615 -2.804 1.00 0.00 N ATOM 100 NH2 ARG A 7 -4.406 -7.194 -1.147 1.00 0.00 N ATOM 0 H ARG A 7 -4.838 -5.994 -8.288 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.404 -5.969 -6.613 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.888 -8.416 -7.648 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.262 -8.440 -6.996 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.751 -7.546 -5.473 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.973 -9.107 -5.307 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.849 -7.912 -4.594 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.730 -6.398 -4.641 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.163 -8.642 -2.723 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.978 -5.329 -3.736 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.786 -4.961 -2.209 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.206 -8.131 -0.796 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.914 -6.529 -0.564 1.00 0.00 H new ATOM 114 N GLY A 8 -1.033 -6.608 -8.755 1.00 0.00 N ATOM 115 CA GLY A 8 -0.264 -6.539 -9.991 1.00 0.00 C ATOM 116 C GLY A 8 -0.082 -5.100 -10.475 1.00 0.00 C ATOM 117 O GLY A 8 0.276 -4.882 -11.631 1.00 0.00 O ATOM 0 H GLY A 8 -0.479 -6.850 -7.933 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.714 -6.995 -9.835 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.767 -7.120 -10.764 1.00 0.00 H new ATOM 121 N LEU A 9 -0.329 -4.121 -9.601 1.00 0.00 N ATOM 122 CA LEU A 9 -0.249 -2.706 -9.947 1.00 0.00 C ATOM 123 C LEU A 9 1.150 -2.330 -10.442 1.00 0.00 C ATOM 124 O LEU A 9 1.298 -1.369 -11.191 1.00 0.00 O ATOM 125 CB LEU A 9 -0.604 -1.883 -8.706 1.00 0.00 C ATOM 126 CG LEU A 9 -2.074 -2.057 -8.311 1.00 0.00 C ATOM 127 CD1 LEU A 9 -2.306 -1.425 -6.945 1.00 0.00 C ATOM 128 CD2 LEU A 9 -2.990 -1.375 -9.322 1.00 0.00 C ATOM 0 H LEU A 9 -0.591 -4.292 -8.630 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.949 -2.498 -10.756 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.034 -2.184 -7.875 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.401 -0.829 -8.898 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.300 -3.123 -8.285 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.351 -1.547 -6.661 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.670 -1.912 -6.206 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.063 -0.363 -6.989 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.029 -1.511 -9.022 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.760 -0.310 -9.361 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.836 -1.815 -10.307 1.00 0.00 H new ATOM 140 N CYS A 10 2.177 -3.082 -10.032 1.00 0.00 N ATOM 141 CA CYS A 10 3.551 -2.825 -10.429 1.00 0.00 C ATOM 142 C CYS A 10 3.821 -3.283 -11.866 1.00 0.00 C ATOM 143 O CYS A 10 4.952 -3.179 -12.333 1.00 0.00 O ATOM 144 CB CYS A 10 4.496 -3.512 -9.445 1.00 0.00 C ATOM 145 SG CYS A 10 4.502 -2.782 -7.785 1.00 0.00 S ATOM 0 H CYS A 10 2.070 -3.886 -9.414 1.00 0.00 H new ATOM 0 HA CYS A 10 3.726 -1.749 -10.405 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.219 -4.563 -9.366 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.508 -3.479 -9.848 1.00 0.00 H new ATOM 150 N VAL A 11 2.796 -3.788 -12.567 1.00 0.00 N ATOM 151 CA VAL A 11 2.932 -4.258 -13.941 1.00 0.00 C ATOM 152 C VAL A 11 1.935 -3.562 -14.865 1.00 0.00 C ATOM 153 O VAL A 11 2.168 -3.470 -16.069 1.00 0.00 O ATOM 154 CB VAL A 11 2.725 -5.781 -13.982 1.00 0.00 C ATOM 155 CG1 VAL A 11 2.995 -6.333 -15.379 1.00 0.00 C ATOM 156 CG2 VAL A 11 3.680 -6.474 -13.010 1.00 0.00 C ATOM 0 H VAL A 11 1.852 -3.879 -12.192 1.00 0.00 H new ATOM 0 HA VAL A 11 3.934 -4.016 -14.294 1.00 0.00 H new ATOM 0 HB VAL A 11 1.690 -5.975 -13.702 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.841 -7.412 -15.380 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.313 -5.869 -16.092 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.024 -6.113 -15.665 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.521 -7.552 -13.050 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.709 -6.248 -13.288 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.491 -6.117 -11.998 1.00 0.00 H new ATOM 166 N THR A 12 0.821 -3.067 -14.316 1.00 0.00 N ATOM 167 CA THR A 12 -0.222 -2.437 -15.115 1.00 0.00 C ATOM 168 C THR A 12 -0.120 -0.911 -15.090 1.00 0.00 C ATOM 169 O THR A 12 -0.645 -0.252 -15.990 1.00 0.00 O ATOM 170 CB THR A 12 -1.600 -2.883 -14.617 1.00 0.00 C ATOM 171 OG1 THR A 12 -1.737 -2.553 -13.252 1.00 0.00 O ATOM 172 CG2 THR A 12 -1.766 -4.390 -14.789 1.00 0.00 C ATOM 0 H THR A 12 0.623 -3.093 -13.316 1.00 0.00 H new ATOM 0 HA THR A 12 -0.086 -2.755 -16.149 1.00 0.00 H new ATOM 0 HB THR A 12 -2.366 -2.373 -15.201 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.619 -2.837 -12.934 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.750 -4.691 -14.430 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.669 -4.649 -15.843 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.997 -4.908 -14.216 1.00 0.00 H new ATOM 180 N SER A 13 0.547 -0.345 -14.080 1.00 0.00 N ATOM 181 CA SER A 13 0.682 1.100 -13.943 1.00 0.00 C ATOM 182 C SER A 13 2.015 1.515 -13.320 1.00 0.00 C ATOM 183 O SER A 13 2.447 2.653 -13.505 1.00 0.00 O ATOM 184 CB SER A 13 -0.445 1.583 -13.041 1.00 0.00 C ATOM 185 OG SER A 13 -1.677 1.594 -13.731 1.00 0.00 O ATOM 0 H SER A 13 1.005 -0.877 -13.340 1.00 0.00 H new ATOM 0 HA SER A 13 0.639 1.542 -14.938 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.519 0.935 -12.168 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.219 2.585 -12.676 1.00 0.00 H new ATOM 0 HG SER A 13 -2.386 1.906 -13.130 1.00 0.00 H new ATOM 191 N GLY A 14 2.667 0.611 -12.587 1.00 0.00 N ATOM 192 CA GLY A 14 3.954 0.869 -11.955 1.00 0.00 C ATOM 193 C GLY A 14 3.802 1.134 -10.458 1.00 0.00 C ATOM 194 O GLY A 14 2.700 1.082 -9.911 1.00 0.00 O ATOM 0 H GLY A 14 2.310 -0.329 -12.416 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.613 0.015 -12.109 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.428 1.727 -12.431 1.00 0.00 H new ATOM 198 N LEU A 15 4.924 1.423 -9.792 1.00 0.00 N ATOM 199 CA LEU A 15 4.962 1.646 -8.354 1.00 0.00 C ATOM 200 C LEU A 15 4.051 2.803 -7.937 1.00 0.00 C ATOM 201 O LEU A 15 3.553 2.817 -6.813 1.00 0.00 O ATOM 202 CB LEU A 15 6.415 1.916 -7.954 1.00 0.00 C ATOM 203 CG LEU A 15 6.568 2.312 -6.482 1.00 0.00 C ATOM 204 CD1 LEU A 15 6.067 1.219 -5.540 1.00 0.00 C ATOM 205 CD2 LEU A 15 8.047 2.566 -6.195 1.00 0.00 C ATOM 0 H LEU A 15 5.835 1.508 -10.244 1.00 0.00 H new ATOM 0 HA LEU A 15 4.590 0.761 -7.838 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.011 1.024 -8.148 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.817 2.711 -8.582 1.00 0.00 H new ATOM 0 HG LEU A 15 5.970 3.207 -6.309 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.195 1.542 -4.507 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.011 1.028 -5.733 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.637 0.305 -5.707 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.171 2.849 -5.150 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.618 1.659 -6.396 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.409 3.371 -6.835 1.00 0.00 H new ATOM 217 N THR A 16 3.822 3.772 -8.824 1.00 0.00 N ATOM 218 CA THR A 16 2.992 4.926 -8.512 1.00 0.00 C ATOM 219 C THR A 16 1.566 4.488 -8.178 1.00 0.00 C ATOM 220 O THR A 16 0.924 5.098 -7.326 1.00 0.00 O ATOM 221 CB THR A 16 2.987 5.893 -9.701 1.00 0.00 C ATOM 222 OG1 THR A 16 4.317 6.172 -10.084 1.00 0.00 O ATOM 223 CG2 THR A 16 2.301 7.205 -9.335 1.00 0.00 C ATOM 0 H THR A 16 4.205 3.776 -9.769 1.00 0.00 H new ATOM 0 HA THR A 16 3.405 5.433 -7.640 1.00 0.00 H new ATOM 0 HB THR A 16 2.442 5.423 -10.520 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.316 6.789 -10.845 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.311 7.873 -10.196 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.270 7.007 -9.041 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.831 7.674 -8.506 1.00 0.00 H new ATOM 231 N ALA A 17 1.065 3.437 -8.836 1.00 0.00 N ATOM 232 CA ALA A 17 -0.284 2.956 -8.578 1.00 0.00 C ATOM 233 C ALA A 17 -0.304 2.046 -7.353 1.00 0.00 C ATOM 234 O ALA A 17 -1.295 2.011 -6.630 1.00 0.00 O ATOM 235 CB ALA A 17 -0.795 2.216 -9.811 1.00 0.00 C ATOM 0 H ALA A 17 1.575 2.910 -9.546 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.938 3.803 -8.372 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.806 1.853 -9.624 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.805 2.894 -10.664 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.140 1.372 -10.026 1.00 0.00 H new ATOM 241 N CYS A 18 0.791 1.313 -7.120 1.00 0.00 N ATOM 242 CA CYS A 18 0.908 0.458 -5.953 1.00 0.00 C ATOM 243 C CYS A 18 0.968 1.320 -4.694 1.00 0.00 C ATOM 244 O CYS A 18 0.496 0.909 -3.637 1.00 0.00 O ATOM 245 CB CYS A 18 2.163 -0.404 -6.109 1.00 0.00 C ATOM 246 SG CYS A 18 2.584 -1.418 -4.667 1.00 0.00 S ATOM 0 H CYS A 18 1.607 1.301 -7.732 1.00 0.00 H new ATOM 0 HA CYS A 18 0.042 -0.198 -5.862 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.029 -1.061 -6.969 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.007 0.248 -6.334 1.00 0.00 H new ATOM 251 N ARG A 19 1.544 2.522 -4.797 1.00 0.00 N ATOM 252 CA ARG A 19 1.637 3.430 -3.666 1.00 0.00 C ATOM 253 C ARG A 19 0.317 4.147 -3.441 1.00 0.00 C ATOM 254 O ARG A 19 -0.070 4.383 -2.296 1.00 0.00 O ATOM 255 CB ARG A 19 2.771 4.425 -3.921 1.00 0.00 C ATOM 256 CG ARG A 19 3.113 5.171 -2.632 1.00 0.00 C ATOM 257 CD ARG A 19 4.279 6.123 -2.875 1.00 0.00 C ATOM 258 NE ARG A 19 4.655 6.808 -1.632 1.00 0.00 N ATOM 259 CZ ARG A 19 4.210 8.012 -1.264 1.00 0.00 C ATOM 260 NH1 ARG A 19 3.361 8.693 -2.032 1.00 0.00 N ATOM 261 NH2 ARG A 19 4.620 8.544 -0.116 1.00 0.00 N ATOM 0 H ARG A 19 1.952 2.883 -5.659 1.00 0.00 H new ATOM 0 HA ARG A 19 1.855 2.864 -2.760 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.651 3.899 -4.290 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.476 5.135 -4.694 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.244 5.729 -2.283 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.371 4.459 -1.848 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.133 5.569 -3.264 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.004 6.857 -3.632 1.00 0.00 H new ATOM 0 HE ARG A 19 5.302 6.330 -1.005 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.041 8.296 -2.915 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.030 9.612 -1.737 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.272 8.033 0.479 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.283 9.463 0.169 1.00 0.00 H new ATOM 275 N ASN A 20 -0.386 4.490 -4.522 1.00 0.00 N ATOM 276 CA ASN A 20 -1.684 5.141 -4.418 1.00 0.00 C ATOM 277 C ASN A 20 -2.741 4.173 -3.881 1.00 0.00 C ATOM 278 O ASN A 20 -3.756 4.611 -3.340 1.00 0.00 O ATOM 279 CB ASN A 20 -2.092 5.688 -5.791 1.00 0.00 C ATOM 280 CG ASN A 20 -1.193 6.829 -6.253 1.00 0.00 C ATOM 281 OD1 ASN A 20 -0.381 7.344 -5.491 1.00 0.00 O ATOM 282 ND2 ASN A 20 -1.336 7.229 -7.512 1.00 0.00 N ATOM 0 H ASN A 20 -0.074 4.326 -5.479 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.609 5.969 -3.713 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.058 4.883 -6.525 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.124 6.037 -5.748 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.760 7.989 -7.874 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.022 6.776 -8.116 1.00 0.00 H new ATOM 289 N HIS A 21 -2.514 2.864 -4.025 1.00 0.00 N ATOM 290 CA HIS A 21 -3.420 1.859 -3.490 1.00 0.00 C ATOM 291 C HIS A 21 -3.148 1.617 -2.008 1.00 0.00 C ATOM 292 O HIS A 21 -4.080 1.388 -1.238 1.00 0.00 O ATOM 293 CB HIS A 21 -3.248 0.574 -4.301 1.00 0.00 C ATOM 294 CG HIS A 21 -4.199 -0.520 -3.894 1.00 0.00 C ATOM 295 ND1 HIS A 21 -5.554 -0.561 -4.131 1.00 0.00 N ATOM 296 CD2 HIS A 21 -3.876 -1.668 -3.216 1.00 0.00 C ATOM 297 CE1 HIS A 21 -6.028 -1.709 -3.617 1.00 0.00 C ATOM 298 NE2 HIS A 21 -5.042 -2.422 -3.049 1.00 0.00 N ATOM 0 H HIS A 21 -1.704 2.480 -4.512 1.00 0.00 H new ATOM 0 HA HIS A 21 -4.450 2.206 -3.572 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.394 0.798 -5.358 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -2.224 0.216 -4.189 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -6.101 0.153 -4.611 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.890 -1.942 -2.870 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -7.063 -2.017 -3.656 1.00 0.00 H new ATOM 306 N CYS A 22 -1.878 1.674 -1.598 1.00 0.00 N ATOM 307 CA CYS A 22 -1.501 1.533 -0.196 1.00 0.00 C ATOM 308 C CYS A 22 -1.800 2.808 0.600 1.00 0.00 C ATOM 309 O CYS A 22 -1.981 2.740 1.814 1.00 0.00 O ATOM 310 CB CYS A 22 -0.016 1.193 -0.108 1.00 0.00 C ATOM 311 SG CYS A 22 0.427 -0.434 -0.776 1.00 0.00 S ATOM 0 H CYS A 22 -1.089 1.819 -2.228 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.093 0.729 0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.550 1.957 -0.641 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.292 1.239 0.936 1.00 0.00 H new ATOM 316 N ARG A 23 -1.853 3.964 -0.074 1.00 0.00 N ATOM 317 CA ARG A 23 -2.176 5.247 0.552 1.00 0.00 C ATOM 318 C ARG A 23 -3.685 5.447 0.655 1.00 0.00 C ATOM 319 O ARG A 23 -4.142 6.518 1.055 1.00 0.00 O ATOM 320 CB ARG A 23 -1.517 6.386 -0.236 1.00 0.00 C ATOM 321 CG ARG A 23 0.001 6.422 -0.018 1.00 0.00 C ATOM 322 CD ARG A 23 0.379 7.323 1.159 1.00 0.00 C ATOM 323 NE ARG A 23 -0.201 6.854 2.427 1.00 0.00 N ATOM 324 CZ ARG A 23 -0.637 7.660 3.397 1.00 0.00 C ATOM 325 NH1 ARG A 23 -0.564 8.982 3.276 1.00 0.00 N ATOM 326 NH2 ARG A 23 -1.156 7.142 4.505 1.00 0.00 N ATOM 0 H ARG A 23 -1.671 4.033 -1.075 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.782 5.250 1.568 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.729 6.264 -1.298 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.951 7.338 0.069 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.367 5.412 0.164 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.491 6.780 -0.923 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.464 7.362 1.250 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.039 8.339 0.960 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.275 5.847 2.574 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.170 9.396 2.431 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.902 9.582 4.028 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.221 6.130 4.613 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.490 7.757 5.248 1.00 0.00 H new ATOM 340 N SER A 24 -4.454 4.416 0.302 1.00 0.00 N ATOM 341 CA SER A 24 -5.904 4.417 0.407 1.00 0.00 C ATOM 342 C SER A 24 -6.341 3.108 1.055 1.00 0.00 C ATOM 343 O SER A 24 -5.533 2.195 1.219 1.00 0.00 O ATOM 344 CB SER A 24 -6.519 4.593 -0.978 1.00 0.00 C ATOM 345 OG SER A 24 -7.917 4.756 -0.867 1.00 0.00 O ATOM 0 H SER A 24 -4.075 3.545 -0.070 1.00 0.00 H new ATOM 0 HA SER A 24 -6.247 5.246 1.026 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.081 5.460 -1.472 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.294 3.725 -1.598 1.00 0.00 H new ATOM 0 HG SER A 24 -8.305 4.870 -1.760 1.00 0.00 H new ATOM 351 N CYS A 25 -7.616 3.006 1.428 1.00 0.00 N ATOM 352 CA CYS A 25 -8.105 1.809 2.093 1.00 0.00 C ATOM 353 C CYS A 25 -8.275 0.686 1.077 1.00 0.00 C ATOM 354 O CYS A 25 -8.865 0.884 0.013 1.00 0.00 O ATOM 355 CB CYS A 25 -9.397 2.112 2.842 1.00 0.00 C ATOM 356 SG CYS A 25 -9.227 3.480 4.018 1.00 0.00 S ATOM 0 H CYS A 25 -8.318 3.731 1.281 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.377 1.476 2.832 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -10.180 2.353 2.123 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -9.719 1.218 3.376 1.00 0.00 H new ATOM 361 N HIS A 26 -7.755 -0.499 1.408 1.00 0.00 N ATOM 362 CA HIS A 26 -7.784 -1.645 0.517 1.00 0.00 C ATOM 363 C HIS A 26 -7.956 -2.932 1.314 1.00 0.00 C ATOM 364 O HIS A 26 -7.889 -2.929 2.542 1.00 0.00 O ATOM 365 CB HIS A 26 -6.480 -1.667 -0.278 1.00 0.00 C ATOM 366 CG HIS A 26 -5.280 -1.596 0.623 1.00 0.00 C ATOM 367 ND1 HIS A 26 -4.568 -0.451 0.932 1.00 0.00 N ATOM 368 CD2 HIS A 26 -4.705 -2.637 1.294 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.587 -0.789 1.789 1.00 0.00 C ATOM 370 NE2 HIS A 26 -3.655 -2.114 2.022 1.00 0.00 N ATOM 0 H HIS A 26 -7.303 -0.683 2.304 1.00 0.00 H new ATOM 0 HA HIS A 26 -8.629 -1.567 -0.167 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.433 -2.577 -0.876 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.463 -0.828 -0.973 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.754 0.486 0.573 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.013 -3.672 1.261 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.865 -0.110 2.219 1.00 0.00 H new ATOM 379 N ARG A 27 -8.182 -4.041 0.603 1.00 0.00 N ATOM 380 CA ARG A 27 -8.410 -5.335 1.226 1.00 0.00 C ATOM 381 C ARG A 27 -7.098 -5.963 1.688 1.00 0.00 C ATOM 382 O ARG A 27 -6.103 -5.926 0.962 1.00 0.00 O ATOM 383 CB ARG A 27 -9.139 -6.235 0.228 1.00 0.00 C ATOM 384 CG ARG A 27 -9.763 -7.470 0.887 1.00 0.00 C ATOM 385 CD ARG A 27 -10.840 -7.073 1.903 1.00 0.00 C ATOM 386 NE ARG A 27 -11.856 -6.211 1.286 1.00 0.00 N ATOM 387 CZ ARG A 27 -13.173 -6.312 1.478 1.00 0.00 C ATOM 388 NH1 ARG A 27 -13.683 -7.242 2.282 1.00 0.00 N ATOM 389 NH2 ARG A 27 -13.987 -5.470 0.855 1.00 0.00 N ATOM 0 H ARG A 27 -8.211 -4.060 -0.416 1.00 0.00 H new ATOM 0 HA ARG A 27 -9.027 -5.209 2.116 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.921 -5.660 -0.269 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.439 -6.555 -0.544 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.200 -8.112 0.122 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.987 -8.051 1.385 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.314 -7.969 2.304 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.379 -6.553 2.743 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.529 -5.475 0.660 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -13.064 -7.894 2.765 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -14.692 -7.303 2.416 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.605 -4.755 0.237 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -14.995 -5.538 0.994 1.00 0.00 H new ATOM 403 N GLY A 28 -7.101 -6.542 2.890 1.00 0.00 N ATOM 404 CA GLY A 28 -5.947 -7.229 3.457 1.00 0.00 C ATOM 405 C GLY A 28 -6.222 -8.724 3.612 1.00 0.00 C ATOM 406 O GLY A 28 -7.232 -9.232 3.124 1.00 0.00 O ATOM 0 H GLY A 28 -7.917 -6.545 3.502 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.079 -7.080 2.815 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -5.703 -6.798 4.428 1.00 0.00 H new ATOM 410 N ASP A 29 -5.317 -9.431 4.291 1.00 0.00 N ATOM 411 CA ASP A 29 -5.426 -10.875 4.477 1.00 0.00 C ATOM 412 C ASP A 29 -6.230 -11.240 5.729 1.00 0.00 C ATOM 413 O ASP A 29 -6.588 -12.404 5.907 1.00 0.00 O ATOM 414 CB ASP A 29 -4.022 -11.474 4.559 1.00 0.00 C ATOM 415 CG ASP A 29 -3.263 -11.293 3.249 1.00 0.00 C ATOM 416 OD1 ASP A 29 -3.577 -12.030 2.287 1.00 0.00 O ATOM 417 OD2 ASP A 29 -2.370 -10.417 3.217 1.00 0.00 O ATOM 0 H ASP A 29 -4.491 -9.018 4.725 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.964 -11.287 3.623 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.469 -11.000 5.370 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.091 -12.535 4.798 1.00 0.00 H new ATOM 422 N VAL A 30 -6.515 -10.259 6.593 1.00 0.00 N ATOM 423 CA VAL A 30 -7.260 -10.479 7.830 1.00 0.00 C ATOM 424 C VAL A 30 -8.410 -9.477 7.966 1.00 0.00 C ATOM 425 O VAL A 30 -9.324 -9.684 8.762 1.00 0.00 O ATOM 426 CB VAL A 30 -6.292 -10.378 9.017 1.00 0.00 C ATOM 427 CG1 VAL A 30 -6.994 -10.683 10.340 1.00 0.00 C ATOM 428 CG2 VAL A 30 -5.148 -11.383 8.856 1.00 0.00 C ATOM 0 H VAL A 30 -6.233 -9.289 6.450 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.705 -11.474 7.813 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.912 -9.356 9.031 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.279 -10.602 11.159 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.804 -9.971 10.495 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.400 -11.694 10.312 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.469 -11.300 9.705 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.555 -12.393 8.813 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.605 -11.171 7.935 1.00 0.00 H new ATOM 438 N GLY A 31 -8.373 -8.393 7.188 1.00 0.00 N ATOM 439 CA GLY A 31 -9.385 -7.350 7.231 1.00 0.00 C ATOM 440 C GLY A 31 -8.955 -6.181 6.350 1.00 0.00 C ATOM 441 O GLY A 31 -7.897 -6.228 5.725 1.00 0.00 O ATOM 0 H GLY A 31 -7.633 -8.219 6.508 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -10.342 -7.744 6.888 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -9.529 -7.011 8.257 1.00 0.00 H new ATOM 445 N CYS A 32 -9.769 -5.125 6.292 1.00 0.00 N ATOM 446 CA CYS A 32 -9.438 -3.955 5.491 1.00 0.00 C ATOM 447 C CYS A 32 -8.490 -3.030 6.240 1.00 0.00 C ATOM 448 O CYS A 32 -8.636 -2.814 7.441 1.00 0.00 O ATOM 449 CB CYS A 32 -10.710 -3.235 5.057 1.00 0.00 C ATOM 450 SG CYS A 32 -11.678 -4.205 3.876 1.00 0.00 S ATOM 0 H CYS A 32 -10.657 -5.060 6.789 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.917 -4.283 4.591 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -11.320 -3.020 5.934 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -10.448 -2.277 4.608 1.00 0.00 H new ATOM 455 N VAL A 33 -7.513 -2.481 5.514 1.00 0.00 N ATOM 456 CA VAL A 33 -6.464 -1.647 6.086 1.00 0.00 C ATOM 457 C VAL A 33 -6.063 -0.520 5.140 1.00 0.00 C ATOM 458 O VAL A 33 -6.433 -0.507 3.967 1.00 0.00 O ATOM 459 CB VAL A 33 -5.227 -2.494 6.420 1.00 0.00 C ATOM 460 CG1 VAL A 33 -5.523 -3.515 7.517 1.00 0.00 C ATOM 461 CG2 VAL A 33 -4.715 -3.225 5.177 1.00 0.00 C ATOM 0 H VAL A 33 -7.431 -2.606 4.505 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.864 -1.205 6.999 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.460 -1.808 6.780 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.624 -4.095 7.726 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.838 -2.996 8.422 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.318 -4.184 7.187 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.839 -3.818 5.439 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.496 -3.881 4.793 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.445 -2.497 4.412 1.00 0.00 H new ATOM 471 N ARG A 34 -5.294 0.426 5.680 1.00 0.00 N ATOM 472 CA ARG A 34 -4.700 1.545 4.959 1.00 0.00 C ATOM 473 C ARG A 34 -3.284 1.716 5.493 1.00 0.00 C ATOM 474 O ARG A 34 -3.072 1.521 6.686 1.00 0.00 O ATOM 475 CB ARG A 34 -5.554 2.803 5.167 1.00 0.00 C ATOM 476 CG ARG A 34 -5.823 3.064 6.654 1.00 0.00 C ATOM 477 CD ARG A 34 -6.708 4.296 6.836 1.00 0.00 C ATOM 478 NE ARG A 34 -7.174 4.401 8.222 1.00 0.00 N ATOM 479 CZ ARG A 34 -7.580 5.536 8.800 1.00 0.00 C ATOM 480 NH1 ARG A 34 -7.589 6.682 8.125 1.00 0.00 N ATOM 481 NH2 ARG A 34 -7.979 5.524 10.067 1.00 0.00 N ATOM 0 H ARG A 34 -5.060 0.431 6.673 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.663 1.365 3.885 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -5.046 3.664 4.732 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -6.501 2.692 4.639 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -6.306 2.194 7.099 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -4.879 3.208 7.179 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -6.151 5.193 6.566 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -7.564 4.238 6.163 1.00 0.00 H new ATOM 0 HE ARG A 34 -7.190 3.550 8.784 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -7.283 6.703 7.152 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -7.902 7.540 8.580 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -7.975 4.651 10.595 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -8.290 6.388 10.512 1.00 0.00 H new ATOM 495 N CYS A 35 -2.320 2.067 4.640 1.00 0.00 N ATOM 496 CA CYS A 35 -0.915 2.074 5.031 1.00 0.00 C ATOM 497 C CYS A 35 -0.237 3.411 4.733 1.00 0.00 C ATOM 498 O CYS A 35 -0.882 4.369 4.302 1.00 0.00 O ATOM 499 CB CYS A 35 -0.199 0.939 4.304 1.00 0.00 C ATOM 500 SG CYS A 35 -0.876 -0.727 4.532 1.00 0.00 S ATOM 0 H CYS A 35 -2.490 2.350 3.675 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.857 1.929 6.110 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.200 1.164 3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.842 0.931 4.627 1.00 0.00 H new ATOM 505 N SER A 36 1.078 3.473 4.971 1.00 0.00 N ATOM 506 CA SER A 36 1.847 4.710 4.885 1.00 0.00 C ATOM 507 C SER A 36 2.632 4.840 3.578 1.00 0.00 C ATOM 508 O SER A 36 2.780 5.946 3.055 1.00 0.00 O ATOM 509 CB SER A 36 2.811 4.755 6.069 1.00 0.00 C ATOM 510 OG SER A 36 3.441 6.018 6.130 1.00 0.00 O ATOM 0 H SER A 36 1.637 2.660 5.230 1.00 0.00 H new ATOM 0 HA SER A 36 1.145 5.544 4.908 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.271 4.564 6.996 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.560 3.970 5.969 1.00 0.00 H new ATOM 0 HG SER A 36 4.056 6.040 6.892 1.00 0.00 H new ATOM 516 N ASN A 37 3.139 3.728 3.043 1.00 0.00 N ATOM 517 CA ASN A 37 3.955 3.730 1.832 1.00 0.00 C ATOM 518 C ASN A 37 3.845 2.368 1.141 1.00 0.00 C ATOM 519 O ASN A 37 3.073 1.518 1.582 1.00 0.00 O ATOM 520 CB ASN A 37 5.401 4.061 2.227 1.00 0.00 C ATOM 521 CG ASN A 37 6.278 4.455 1.042 1.00 0.00 C ATOM 522 OD1 ASN A 37 5.786 4.714 -0.052 1.00 0.00 O ATOM 523 ND2 ASN A 37 7.588 4.499 1.253 1.00 0.00 N ATOM 0 H ASN A 37 2.994 2.800 3.440 1.00 0.00 H new ATOM 0 HA ASN A 37 3.608 4.483 1.124 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.395 4.875 2.951 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.841 3.196 2.724 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.219 4.754 0.493 1.00 0.00 H new ATOM 0 HD22 ASN A 37 7.964 4.278 2.175 1.00 0.00 H new ATOM 530 N ALA A 38 4.606 2.147 0.063 1.00 0.00 N ATOM 531 CA ALA A 38 4.551 0.903 -0.690 1.00 0.00 C ATOM 532 C ALA A 38 5.855 0.624 -1.439 1.00 0.00 C ATOM 533 O ALA A 38 6.712 1.497 -1.565 1.00 0.00 O ATOM 534 CB ALA A 38 3.420 0.995 -1.709 1.00 0.00 C ATOM 0 H ALA A 38 5.272 2.826 -0.305 1.00 0.00 H new ATOM 0 HA ALA A 38 4.386 0.092 0.019 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.369 0.068 -2.280 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.475 1.155 -1.190 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.607 1.828 -2.386 1.00 0.00 H new ATOM 540 N GLN A 39 5.981 -0.609 -1.933 1.00 0.00 N ATOM 541 CA GLN A 39 7.079 -1.034 -2.786 1.00 0.00 C ATOM 542 C GLN A 39 6.622 -2.202 -3.654 1.00 0.00 C ATOM 543 O GLN A 39 5.589 -2.815 -3.388 1.00 0.00 O ATOM 544 CB GLN A 39 8.290 -1.441 -1.942 1.00 0.00 C ATOM 545 CG GLN A 39 7.979 -2.633 -1.036 1.00 0.00 C ATOM 546 CD GLN A 39 9.239 -3.147 -0.346 1.00 0.00 C ATOM 547 OE1 GLN A 39 9.697 -4.253 -0.620 1.00 0.00 O ATOM 548 NE2 GLN A 39 9.813 -2.352 0.553 1.00 0.00 N ATOM 0 H GLN A 39 5.306 -1.350 -1.744 1.00 0.00 H new ATOM 0 HA GLN A 39 7.376 -0.203 -3.426 1.00 0.00 H new ATOM 0 HB2 GLN A 39 9.123 -1.692 -2.599 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.609 -0.595 -1.333 1.00 0.00 H new ATOM 0 HG2 GLN A 39 7.244 -2.341 -0.286 1.00 0.00 H new ATOM 0 HG3 GLN A 39 7.532 -3.434 -1.625 1.00 0.00 H new ATOM 0 HE21 GLN A 39 9.408 -1.439 0.759 1.00 0.00 H new ATOM 0 HE22 GLN A 39 10.658 -2.656 1.037 1.00 0.00 H new ATOM 557 N CYS A 40 7.393 -2.515 -4.698 1.00 0.00 N ATOM 558 CA CYS A 40 7.116 -3.659 -5.548 1.00 0.00 C ATOM 559 C CYS A 40 7.936 -4.858 -5.077 1.00 0.00 C ATOM 560 O CYS A 40 9.078 -4.699 -4.647 1.00 0.00 O ATOM 561 CB CYS A 40 7.397 -3.292 -7.004 1.00 0.00 C ATOM 562 SG CYS A 40 6.358 -1.949 -7.636 1.00 0.00 S ATOM 0 H CYS A 40 8.219 -1.983 -4.971 1.00 0.00 H new ATOM 0 HA CYS A 40 6.065 -3.939 -5.480 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.444 -3.004 -7.100 1.00 0.00 H new ATOM 0 HB3 CYS A 40 7.250 -4.175 -7.626 1.00 0.00 H new ATOM 567 N THR A 41 7.353 -6.053 -5.162 1.00 0.00 N ATOM 568 CA THR A 41 7.972 -7.280 -4.667 1.00 0.00 C ATOM 569 C THR A 41 7.813 -8.420 -5.671 1.00 0.00 C ATOM 570 O THR A 41 7.220 -8.247 -6.737 1.00 0.00 O ATOM 571 CB THR A 41 7.345 -7.665 -3.324 1.00 0.00 C ATOM 572 OG1 THR A 41 5.954 -7.844 -3.485 1.00 0.00 O ATOM 573 CG2 THR A 41 7.584 -6.578 -2.277 1.00 0.00 C ATOM 0 H THR A 41 6.433 -6.197 -5.579 1.00 0.00 H new ATOM 0 HA THR A 41 9.039 -7.100 -4.531 1.00 0.00 H new ATOM 0 HB THR A 41 7.810 -8.591 -2.985 1.00 0.00 H new ATOM 0 HG1 THR A 41 5.484 -7.462 -2.715 1.00 0.00 H new ATOM 0 HG21 THR A 41 7.129 -6.876 -1.333 1.00 0.00 H new ATOM 0 HG22 THR A 41 8.656 -6.439 -2.135 1.00 0.00 H new ATOM 0 HG23 THR A 41 7.138 -5.643 -2.615 1.00 0.00 H new ATOM 581 N GLY A 42 8.350 -9.595 -5.329 1.00 0.00 N ATOM 582 CA GLY A 42 8.292 -10.770 -6.185 1.00 0.00 C ATOM 583 C GLY A 42 9.313 -10.679 -7.313 1.00 0.00 C ATOM 584 O GLY A 42 10.049 -9.696 -7.420 1.00 0.00 O ATOM 0 H GLY A 42 8.837 -9.752 -4.447 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.480 -11.665 -5.592 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.291 -10.869 -6.604 1.00 0.00 H new ATOM 588 N PHE A 43 9.360 -11.704 -8.163 1.00 0.00 N ATOM 589 CA PHE A 43 10.289 -11.734 -9.282 1.00 0.00 C ATOM 590 C PHE A 43 9.961 -10.598 -10.248 1.00 0.00 C ATOM 591 O PHE A 43 8.791 -10.354 -10.541 1.00 0.00 O ATOM 592 CB PHE A 43 10.213 -13.104 -9.967 1.00 0.00 C ATOM 593 CG PHE A 43 11.186 -13.281 -11.112 1.00 0.00 C ATOM 594 CD1 PHE A 43 12.564 -13.149 -10.894 1.00 0.00 C ATOM 595 CD2 PHE A 43 10.708 -13.585 -12.395 1.00 0.00 C ATOM 596 CE1 PHE A 43 13.463 -13.320 -11.958 1.00 0.00 C ATOM 597 CE2 PHE A 43 11.607 -13.754 -13.459 1.00 0.00 C ATOM 598 CZ PHE A 43 12.985 -13.621 -13.242 1.00 0.00 C ATOM 0 H PHE A 43 8.761 -12.526 -8.094 1.00 0.00 H new ATOM 0 HA PHE A 43 11.311 -11.588 -8.931 1.00 0.00 H new ATOM 0 HB2 PHE A 43 10.399 -13.880 -9.224 1.00 0.00 H new ATOM 0 HB3 PHE A 43 9.200 -13.256 -10.339 1.00 0.00 H new ATOM 0 HD1 PHE A 43 12.934 -12.916 -9.907 1.00 0.00 H new ATOM 0 HD2 PHE A 43 9.646 -13.689 -12.564 1.00 0.00 H new ATOM 0 HE1 PHE A 43 14.525 -13.220 -11.788 1.00 0.00 H new ATOM 0 HE2 PHE A 43 11.236 -13.987 -14.446 1.00 0.00 H new ATOM 0 HZ PHE A 43 13.677 -13.750 -14.061 1.00 0.00 H new ATOM 608 N LEU A 44 10.995 -9.906 -10.737 1.00 0.00 N ATOM 609 CA LEU A 44 10.858 -8.748 -11.613 1.00 0.00 C ATOM 610 C LEU A 44 9.913 -7.674 -11.054 1.00 0.00 C ATOM 611 O LEU A 44 9.466 -6.803 -11.799 1.00 0.00 O ATOM 612 CB LEU A 44 10.457 -9.195 -13.024 1.00 0.00 C ATOM 613 CG LEU A 44 11.481 -10.153 -13.642 1.00 0.00 C ATOM 614 CD1 LEU A 44 10.985 -10.596 -15.019 1.00 0.00 C ATOM 615 CD2 LEU A 44 12.845 -9.483 -13.804 1.00 0.00 C ATOM 0 H LEU A 44 11.965 -10.142 -10.529 1.00 0.00 H new ATOM 0 HA LEU A 44 11.834 -8.266 -11.668 1.00 0.00 H new ATOM 0 HB2 LEU A 44 9.483 -9.683 -12.985 1.00 0.00 H new ATOM 0 HB3 LEU A 44 10.350 -8.319 -13.664 1.00 0.00 H new ATOM 0 HG LEU A 44 11.592 -11.008 -12.975 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.709 -11.278 -15.464 1.00 0.00 H new ATOM 0 HD12 LEU A 44 10.026 -11.103 -14.914 1.00 0.00 H new ATOM 0 HD13 LEU A 44 10.866 -9.723 -15.661 1.00 0.00 H new ATOM 0 HD21 LEU A 44 13.548 -10.190 -14.245 1.00 0.00 H new ATOM 0 HD22 LEU A 44 12.748 -8.614 -14.455 1.00 0.00 H new ATOM 0 HD23 LEU A 44 13.213 -9.167 -12.828 1.00 0.00 H new ATOM 627 N GLY A 45 9.601 -7.719 -9.754 1.00 0.00 N ATOM 628 CA GLY A 45 8.758 -6.714 -9.118 1.00 0.00 C ATOM 629 C GLY A 45 7.302 -6.779 -9.578 1.00 0.00 C ATOM 630 O GLY A 45 6.606 -5.767 -9.527 1.00 0.00 O ATOM 0 H GLY A 45 9.926 -8.450 -9.121 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.798 -6.846 -8.037 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.158 -5.723 -9.334 1.00 0.00 H new ATOM 634 N THR A 46 6.834 -7.946 -10.028 1.00 0.00 N ATOM 635 CA THR A 46 5.490 -8.092 -10.582 1.00 0.00 C ATOM 636 C THR A 46 4.385 -8.080 -9.522 1.00 0.00 C ATOM 637 O THR A 46 3.215 -8.255 -9.862 1.00 0.00 O ATOM 638 CB THR A 46 5.397 -9.367 -11.428 1.00 0.00 C ATOM 639 OG1 THR A 46 5.721 -10.490 -10.640 1.00 0.00 O ATOM 640 CG2 THR A 46 6.344 -9.288 -12.624 1.00 0.00 C ATOM 0 H THR A 46 7.375 -8.811 -10.018 1.00 0.00 H new ATOM 0 HA THR A 46 5.324 -7.217 -11.210 1.00 0.00 H new ATOM 0 HB THR A 46 4.376 -9.464 -11.796 1.00 0.00 H new ATOM 0 HG1 THR A 46 6.695 -10.587 -10.593 1.00 0.00 H new ATOM 0 HG21 THR A 46 6.264 -10.202 -13.213 1.00 0.00 H new ATOM 0 HG22 THR A 46 6.076 -8.432 -13.244 1.00 0.00 H new ATOM 0 HG23 THR A 46 7.368 -9.173 -12.270 1.00 0.00 H new ATOM 648 N THR A 47 4.727 -7.880 -8.245 1.00 0.00 N ATOM 649 CA THR A 47 3.760 -7.866 -7.155 1.00 0.00 C ATOM 650 C THR A 47 3.817 -6.530 -6.414 1.00 0.00 C ATOM 651 O THR A 47 4.837 -5.847 -6.437 1.00 0.00 O ATOM 652 CB THR A 47 4.028 -9.049 -6.220 1.00 0.00 C ATOM 653 OG1 THR A 47 4.020 -10.248 -6.967 1.00 0.00 O ATOM 654 CG2 THR A 47 2.964 -9.171 -5.129 1.00 0.00 C ATOM 0 H THR A 47 5.688 -7.723 -7.942 1.00 0.00 H new ATOM 0 HA THR A 47 2.751 -7.972 -7.555 1.00 0.00 H new ATOM 0 HB THR A 47 4.996 -8.877 -5.750 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.193 -11.006 -6.371 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.195 -10.023 -4.490 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.951 -8.261 -4.530 1.00 0.00 H new ATOM 0 HG23 THR A 47 1.986 -9.316 -5.589 1.00 0.00 H new ATOM 662 N CYS A 48 2.717 -6.156 -5.751 1.00 0.00 N ATOM 663 CA CYS A 48 2.621 -4.922 -4.978 1.00 0.00 C ATOM 664 C CYS A 48 2.500 -5.247 -3.489 1.00 0.00 C ATOM 665 O CYS A 48 1.794 -6.180 -3.111 1.00 0.00 O ATOM 666 CB CYS A 48 1.414 -4.120 -5.467 1.00 0.00 C ATOM 667 SG CYS A 48 0.997 -2.676 -4.452 1.00 0.00 S ATOM 0 H CYS A 48 1.861 -6.711 -5.739 1.00 0.00 H new ATOM 0 HA CYS A 48 3.521 -4.323 -5.118 1.00 0.00 H new ATOM 0 HB2 CYS A 48 1.607 -3.786 -6.487 1.00 0.00 H new ATOM 0 HB3 CYS A 48 0.548 -4.781 -5.506 1.00 0.00 H new ATOM 672 N THR A 49 3.190 -4.473 -2.647 1.00 0.00 N ATOM 673 CA THR A 49 3.178 -4.653 -1.201 1.00 0.00 C ATOM 674 C THR A 49 3.199 -3.292 -0.509 1.00 0.00 C ATOM 675 O THR A 49 3.814 -2.351 -1.008 1.00 0.00 O ATOM 676 CB THR A 49 4.387 -5.494 -0.780 1.00 0.00 C ATOM 677 OG1 THR A 49 4.305 -6.767 -1.377 1.00 0.00 O ATOM 678 CG2 THR A 49 4.434 -5.693 0.734 1.00 0.00 C ATOM 0 H THR A 49 3.776 -3.698 -2.957 1.00 0.00 H new ATOM 0 HA THR A 49 2.268 -5.175 -0.905 1.00 0.00 H new ATOM 0 HB THR A 49 5.283 -4.962 -1.101 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.895 -7.389 -0.903 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.305 -6.294 0.995 1.00 0.00 H new ATOM 0 HG22 THR A 49 4.502 -4.723 1.227 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.529 -6.204 1.062 1.00 0.00 H new ATOM 686 N CYS A 50 2.531 -3.185 0.642 1.00 0.00 N ATOM 687 CA CYS A 50 2.454 -1.946 1.401 1.00 0.00 C ATOM 688 C CYS A 50 3.461 -1.932 2.556 1.00 0.00 C ATOM 689 O CYS A 50 4.008 -2.971 2.926 1.00 0.00 O ATOM 690 CB CYS A 50 1.025 -1.733 1.901 1.00 0.00 C ATOM 691 SG CYS A 50 -0.256 -1.751 0.619 1.00 0.00 S ATOM 0 H CYS A 50 2.028 -3.962 1.071 1.00 0.00 H new ATOM 0 HA CYS A 50 2.718 -1.118 0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.794 -2.508 2.632 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.979 -0.777 2.424 1.00 0.00 H new ATOM 696 N ILE A 51 3.699 -0.747 3.123 1.00 0.00 N ATOM 697 CA ILE A 51 4.658 -0.547 4.201 1.00 0.00 C ATOM 698 C ILE A 51 3.937 -0.169 5.491 1.00 0.00 C ATOM 699 O ILE A 51 2.922 0.524 5.451 1.00 0.00 O ATOM 700 CB ILE A 51 5.652 0.546 3.790 1.00 0.00 C ATOM 701 CG1 ILE A 51 6.395 0.193 2.492 1.00 0.00 C ATOM 702 CG2 ILE A 51 6.667 0.813 4.901 1.00 0.00 C ATOM 703 CD1 ILE A 51 7.242 -1.074 2.601 1.00 0.00 C ATOM 0 H ILE A 51 3.222 0.109 2.839 1.00 0.00 H new ATOM 0 HA ILE A 51 5.202 -1.474 4.384 1.00 0.00 H new ATOM 0 HB ILE A 51 5.065 1.448 3.614 1.00 0.00 H new ATOM 0 HG12 ILE A 51 5.668 0.067 1.689 1.00 0.00 H new ATOM 0 HG13 ILE A 51 7.038 1.028 2.212 1.00 0.00 H new ATOM 0 HG21 ILE A 51 7.359 1.592 4.582 1.00 0.00 H new ATOM 0 HG22 ILE A 51 6.145 1.138 5.801 1.00 0.00 H new ATOM 0 HG23 ILE A 51 7.222 -0.101 5.114 1.00 0.00 H new ATOM 0 HD11 ILE A 51 7.738 -1.263 1.649 1.00 0.00 H new ATOM 0 HD12 ILE A 51 7.992 -0.944 3.381 1.00 0.00 H new ATOM 0 HD13 ILE A 51 6.601 -1.920 2.851 1.00 0.00 H new ATOM 715 N ASN A 52 4.462 -0.621 6.633 1.00 0.00 N ATOM 716 CA ASN A 52 3.867 -0.361 7.933 1.00 0.00 C ATOM 717 C ASN A 52 4.024 1.115 8.320 1.00 0.00 C ATOM 718 O ASN A 52 4.930 1.785 7.829 1.00 0.00 O ATOM 719 CB ASN A 52 4.502 -1.286 8.975 1.00 0.00 C ATOM 720 CG ASN A 52 5.995 -1.034 9.136 1.00 0.00 C ATOM 721 OD1 ASN A 52 6.407 -0.152 9.883 1.00 0.00 O ATOM 722 ND2 ASN A 52 6.821 -1.806 8.433 1.00 0.00 N ATOM 0 H ASN A 52 5.315 -1.179 6.675 1.00 0.00 H new ATOM 0 HA ASN A 52 2.798 -0.568 7.889 1.00 0.00 H new ATOM 0 HB2 ASN A 52 4.006 -1.143 9.935 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.340 -2.324 8.684 1.00 0.00 H new ATOM 0 HD21 ASN A 52 7.830 -1.673 8.506 1.00 0.00 H new ATOM 0 HD22 ASN A 52 6.445 -2.530 7.821 1.00 0.00 H new ATOM 729 N PRO A 53 3.156 1.637 9.198 1.00 0.00 N ATOM 730 CA PRO A 53 2.022 0.951 9.795 1.00 0.00 C ATOM 731 C PRO A 53 0.887 0.781 8.786 1.00 0.00 C ATOM 732 O PRO A 53 0.853 1.455 7.757 1.00 0.00 O ATOM 733 CB PRO A 53 1.586 1.848 10.957 1.00 0.00 C ATOM 734 CG PRO A 53 1.935 3.242 10.443 1.00 0.00 C ATOM 735 CD PRO A 53 3.237 3.002 9.682 1.00 0.00 C ATOM 0 HA PRO A 53 2.285 -0.054 10.126 1.00 0.00 H new ATOM 0 HB2 PRO A 53 0.522 1.748 11.170 1.00 0.00 H new ATOM 0 HB3 PRO A 53 2.119 1.609 11.877 1.00 0.00 H new ATOM 0 HG2 PRO A 53 1.155 3.642 9.795 1.00 0.00 H new ATOM 0 HG3 PRO A 53 2.068 3.953 11.258 1.00 0.00 H new ATOM 0 HD2 PRO A 53 3.345 3.706 8.856 1.00 0.00 H new ATOM 0 HD3 PRO A 53 4.102 3.138 10.331 1.00 0.00 H new ATOM 743 N CYS A 54 -0.040 -0.128 9.093 1.00 0.00 N ATOM 744 CA CYS A 54 -1.205 -0.402 8.261 1.00 0.00 C ATOM 745 C CYS A 54 -2.450 -0.562 9.141 1.00 0.00 C ATOM 746 O CYS A 54 -2.981 -1.666 9.252 1.00 0.00 O ATOM 747 CB CYS A 54 -0.968 -1.672 7.439 1.00 0.00 C ATOM 748 SG CYS A 54 0.205 -1.535 6.066 1.00 0.00 S ATOM 0 H CYS A 54 0.001 -0.699 9.937 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.364 0.434 7.580 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -0.616 -2.454 8.112 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.926 -2.003 7.038 1.00 0.00 H new ATOM 753 N PRO A 55 -2.929 0.521 9.771 1.00 0.00 N ATOM 754 CA PRO A 55 -4.115 0.512 10.615 1.00 0.00 C ATOM 755 C PRO A 55 -5.379 0.167 9.827 1.00 0.00 C ATOM 756 O PRO A 55 -5.376 0.159 8.597 1.00 0.00 O ATOM 757 CB PRO A 55 -4.195 1.918 11.213 1.00 0.00 C ATOM 758 CG PRO A 55 -3.484 2.780 10.172 1.00 0.00 C ATOM 759 CD PRO A 55 -2.363 1.857 9.707 1.00 0.00 C ATOM 0 HA PRO A 55 -4.045 -0.254 11.387 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -5.227 2.235 11.361 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.703 1.971 12.184 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -4.147 3.061 9.354 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -3.099 3.705 10.602 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -2.043 2.103 8.694 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -1.486 1.946 10.348 1.00 0.00 H new ATOM 767 N ARG A 56 -6.470 -0.121 10.545 1.00 0.00 N ATOM 768 CA ARG A 56 -7.743 -0.508 9.947 1.00 0.00 C ATOM 769 C ARG A 56 -8.436 0.672 9.279 1.00 0.00 C ATOM 770 O ARG A 56 -8.091 1.831 9.520 1.00 0.00 O ATOM 771 CB ARG A 56 -8.658 -1.106 11.021 1.00 0.00 C ATOM 772 CG ARG A 56 -8.106 -2.406 11.610 1.00 0.00 C ATOM 773 CD ARG A 56 -8.063 -3.518 10.561 1.00 0.00 C ATOM 774 NE ARG A 56 -7.591 -4.778 11.148 1.00 0.00 N ATOM 775 CZ ARG A 56 -8.391 -5.733 11.640 1.00 0.00 C ATOM 776 NH1 ARG A 56 -9.713 -5.600 11.614 1.00 0.00 N ATOM 777 NH2 ARG A 56 -7.857 -6.832 12.163 1.00 0.00 N ATOM 0 H ARG A 56 -6.490 -0.091 11.564 1.00 0.00 H new ATOM 0 HA ARG A 56 -7.537 -1.252 9.177 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -8.795 -0.379 11.821 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -9.641 -1.296 10.590 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -7.103 -2.233 12.001 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -8.726 -2.719 12.450 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.057 -3.660 10.136 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -7.405 -3.225 9.743 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.584 -4.937 11.184 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -10.133 -4.761 11.215 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -10.307 -6.337 11.993 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -6.844 -6.944 12.188 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -8.461 -7.563 12.539 1.00 0.00 H new ATOM 791 N CYS A 57 -9.425 0.357 8.435 1.00 0.00 N ATOM 792 CA CYS A 57 -10.255 1.343 7.761 1.00 0.00 C ATOM 793 C CYS A 57 -11.645 0.765 7.500 1.00 0.00 C ATOM 794 O CYS A 57 -12.598 1.247 8.148 1.00 0.00 O ATOM 795 CB CYS A 57 -9.576 1.769 6.462 1.00 0.00 C ATOM 796 SG CYS A 57 -10.513 2.997 5.515 1.00 0.00 S ATOM 797 OXT CYS A 57 -11.737 -0.157 6.656 1.00 0.00 O ATOM 0 H CYS A 57 -9.669 -0.606 8.202 1.00 0.00 H new ATOM 0 HA CYS A 57 -10.375 2.223 8.393 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -8.592 2.177 6.694 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -9.418 0.888 5.840 1.00 0.00 H new TER 802 CYS A 57