USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 463 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 21 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 54 HIS :FLIP no HE2:sc= 0.0539 F(o=-0.62,f=0.054) USER MOD Set 2.1: A 32 HIS : +bothHN:sc= -0.956 K(o=-0.89,f=-4.5!) USER MOD Set 2.2: A 33 SER OG : rot 180:sc= 0.066 USER MOD Set 3.1: A 15 THR OG1 : rot 118:sc= 0.99 USER MOD Set 3.2: A 17 SER OG : rot 73:sc= 1.54 USER MOD Set 4.1: A 6 SER OG : rot 180:sc= 0.0598 USER MOD Set 4.2: A 58 TYR OH : rot 118:sc= 0.0566 USER MOD Single : A 1 GLY N :NH3+ 145:sc= 0.0509 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 143:sc= 0.669 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.221 X(o=-0.22,f=-0.003) USER MOD Single : A 49 GLN : amide:sc= 0.299 X(o=0.3,f=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 114:sc= 1.05 USER MOD Single : A 55 LYS NZ :NH3+ 174:sc= 0.766 (180deg=0.735) USER MOD Single : A 59 LYS NZ :NH3+ -167:sc= 0.00358 (180deg=-0.171) USER MOD Single : A 62 HIS : no HD1:sc= -0.349 X(o=-0.35,f=0.0035) USER MOD Single : A 63 ASN : amide:sc= 0.913 K(o=0.91,f=-5.1!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.426 -4.027 7.394 1.00 0.00 N ATOM 2 CA GLY A 1 -9.219 -5.499 7.389 1.00 0.00 C ATOM 3 C GLY A 1 -8.650 -5.941 8.696 1.00 0.00 C ATOM 4 O GLY A 1 -7.928 -5.207 9.367 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.240 -3.647 6.444 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.407 -3.815 7.665 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.776 -3.587 8.076 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.166 -6.007 7.205 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.546 -5.777 6.578 1.00 0.00 H new ATOM 10 N ASP A 2 -8.966 -7.171 9.132 1.00 0.00 N ATOM 11 CA ASP A 2 -8.663 -7.598 10.488 1.00 0.00 C ATOM 12 C ASP A 2 -8.628 -9.107 10.532 1.00 0.00 C ATOM 13 O ASP A 2 -9.568 -9.790 10.938 1.00 0.00 O ATOM 14 CB ASP A 2 -9.742 -7.140 11.512 1.00 0.00 C ATOM 15 CG ASP A 2 -9.780 -5.633 11.614 1.00 0.00 C ATOM 16 OD1 ASP A 2 -10.564 -4.897 11.043 1.00 0.00 O ATOM 17 OD2 ASP A 2 -8.780 -5.149 12.414 1.00 0.00 O ATOM 0 H ASP A 2 -9.429 -7.877 8.560 1.00 0.00 H new ATOM 0 HA ASP A 2 -7.706 -7.150 10.756 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.720 -7.513 11.208 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -9.527 -7.570 12.490 1.00 0.00 H new ATOM 23 N ASP A 3 -7.492 -9.668 10.106 1.00 0.00 N ATOM 24 CA ASP A 3 -7.246 -11.086 10.214 1.00 0.00 C ATOM 25 C ASP A 3 -5.754 -11.346 10.350 1.00 0.00 C ATOM 26 O ASP A 3 -5.295 -11.895 11.350 1.00 0.00 O ATOM 27 CB ASP A 3 -7.876 -11.829 9.006 1.00 0.00 C ATOM 28 CG ASP A 3 -8.037 -13.303 9.319 1.00 0.00 C ATOM 29 OD1 ASP A 3 -9.007 -13.816 9.843 1.00 0.00 O ATOM 30 OD2 ASP A 3 -6.941 -14.046 8.985 1.00 0.00 O ATOM 0 H ASP A 3 -6.728 -9.144 9.680 1.00 0.00 H new ATOM 0 HA ASP A 3 -7.722 -11.478 11.113 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -8.846 -11.393 8.768 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.246 -11.704 8.125 1.00 0.00 H new ATOM 36 N VAL A 4 -4.963 -10.961 9.334 1.00 0.00 N ATOM 37 CA VAL A 4 -3.559 -11.277 9.233 1.00 0.00 C ATOM 38 C VAL A 4 -2.734 -10.028 9.504 1.00 0.00 C ATOM 39 O VAL A 4 -3.114 -8.914 9.148 1.00 0.00 O ATOM 40 CB VAL A 4 -3.188 -11.834 7.854 1.00 0.00 C ATOM 41 CG1 VAL A 4 -1.954 -12.750 7.972 1.00 0.00 C ATOM 42 CG2 VAL A 4 -4.330 -12.673 7.241 1.00 0.00 C ATOM 0 H VAL A 4 -5.307 -10.408 8.549 1.00 0.00 H new ATOM 0 HA VAL A 4 -3.344 -12.047 9.974 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.987 -10.976 7.212 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.696 -13.142 6.988 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.113 -12.179 8.367 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.178 -13.578 8.645 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.023 -13.047 6.264 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.556 -13.514 7.897 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.218 -12.051 7.128 1.00 0.00 H new ATOM 52 N LYS A 5 -1.549 -10.190 10.118 1.00 0.00 N ATOM 53 CA LYS A 5 -0.567 -9.146 10.324 1.00 0.00 C ATOM 54 C LYS A 5 0.283 -8.881 9.094 1.00 0.00 C ATOM 55 O LYS A 5 1.131 -7.989 9.057 1.00 0.00 O ATOM 56 CB LYS A 5 0.345 -9.476 11.524 1.00 0.00 C ATOM 57 CG LYS A 5 1.201 -10.751 11.419 1.00 0.00 C ATOM 58 CD LYS A 5 0.519 -11.978 12.042 1.00 0.00 C ATOM 59 CE LYS A 5 1.422 -13.211 12.067 1.00 0.00 C ATOM 60 NZ LYS A 5 0.704 -14.342 12.680 1.00 0.00 N ATOM 0 H LYS A 5 -1.251 -11.091 10.493 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.132 -8.237 10.533 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.014 -8.631 11.684 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.281 -9.560 12.413 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.416 -10.954 10.370 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.158 -10.583 11.913 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.211 -11.739 13.060 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.387 -12.208 11.481 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.729 -13.469 11.053 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.330 -12.997 12.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.322 -15.178 12.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.433 -14.095 13.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.150 -14.553 12.125 1.00 0.00 H new ATOM 74 N SER A 6 0.055 -9.672 8.041 1.00 0.00 N ATOM 75 CA SER A 6 0.462 -9.418 6.668 1.00 0.00 C ATOM 76 C SER A 6 -0.077 -8.116 6.101 1.00 0.00 C ATOM 77 O SER A 6 -1.098 -7.585 6.525 1.00 0.00 O ATOM 78 CB SER A 6 0.059 -10.562 5.713 1.00 0.00 C ATOM 79 OG SER A 6 0.669 -11.773 6.148 1.00 0.00 O ATOM 0 H SER A 6 -0.447 -10.555 8.136 1.00 0.00 H new ATOM 0 HA SER A 6 1.548 -9.347 6.726 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.025 -10.673 5.696 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.371 -10.329 4.695 1.00 0.00 H new ATOM 0 HG SER A 6 0.414 -12.502 5.545 1.00 0.00 H new ATOM 85 N ALA A 7 0.601 -7.553 5.092 1.00 0.00 N ATOM 86 CA ALA A 7 0.072 -6.453 4.324 1.00 0.00 C ATOM 87 C ALA A 7 -0.716 -6.992 3.145 1.00 0.00 C ATOM 88 O ALA A 7 -0.635 -8.169 2.818 1.00 0.00 O ATOM 89 CB ALA A 7 1.262 -5.618 3.805 1.00 0.00 C ATOM 0 H ALA A 7 1.529 -7.857 4.797 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.585 -5.840 4.941 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.889 -4.778 3.220 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.840 -5.243 4.650 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.899 -6.242 3.178 1.00 0.00 H new ATOM 95 N CYS A 8 -1.470 -6.133 2.443 1.00 0.00 N ATOM 96 CA CYS A 8 -1.942 -6.493 1.122 1.00 0.00 C ATOM 97 C CYS A 8 -1.754 -5.330 0.176 1.00 0.00 C ATOM 98 O CYS A 8 -1.846 -4.164 0.556 1.00 0.00 O ATOM 99 CB CYS A 8 -3.356 -7.139 1.115 1.00 0.00 C ATOM 100 SG CYS A 8 -4.789 -6.090 0.703 1.00 0.00 S ATOM 0 H CYS A 8 -1.754 -5.209 2.768 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.323 -7.306 0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.338 -7.968 0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.530 -7.566 2.103 1.00 0.00 H new ATOM 105 N CYS A 9 -1.398 -5.634 -1.076 1.00 0.00 N ATOM 106 CA CYS A 9 -1.001 -4.653 -2.052 1.00 0.00 C ATOM 107 C CYS A 9 -1.403 -5.148 -3.430 1.00 0.00 C ATOM 108 O CYS A 9 -1.040 -6.246 -3.823 1.00 0.00 O ATOM 109 CB CYS A 9 0.547 -4.579 -2.046 1.00 0.00 C ATOM 110 SG CYS A 9 1.254 -3.457 -0.797 1.00 0.00 S ATOM 0 H CYS A 9 -1.382 -6.590 -1.431 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.461 -3.691 -1.826 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.944 -5.581 -1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.885 -4.261 -3.032 1.00 0.00 H new ATOM 115 N ASP A 10 -2.143 -4.367 -4.241 1.00 0.00 N ATOM 116 CA ASP A 10 -2.546 -4.846 -5.559 1.00 0.00 C ATOM 117 C ASP A 10 -1.397 -4.810 -6.574 1.00 0.00 C ATOM 118 O ASP A 10 -1.303 -5.644 -7.471 1.00 0.00 O ATOM 119 CB ASP A 10 -3.692 -3.996 -6.159 1.00 0.00 C ATOM 120 CG ASP A 10 -4.896 -3.831 -5.249 1.00 0.00 C ATOM 121 OD1 ASP A 10 -4.999 -4.253 -4.113 1.00 0.00 O ATOM 122 OD2 ASP A 10 -5.853 -3.040 -5.827 1.00 0.00 O ATOM 0 H ASP A 10 -2.463 -3.427 -4.007 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.871 -5.873 -5.392 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.303 -3.009 -6.408 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.018 -4.455 -7.092 1.00 0.00 H new ATOM 128 N THR A 11 -0.507 -3.814 -6.411 1.00 0.00 N ATOM 129 CA THR A 11 0.569 -3.468 -7.332 1.00 0.00 C ATOM 130 C THR A 11 1.609 -2.684 -6.572 1.00 0.00 C ATOM 131 O THR A 11 1.429 -1.526 -6.177 1.00 0.00 O ATOM 132 CB THR A 11 0.155 -2.584 -8.511 1.00 0.00 C ATOM 133 OG1 THR A 11 -0.581 -3.334 -9.463 1.00 0.00 O ATOM 134 CG2 THR A 11 1.369 -2.011 -9.258 1.00 0.00 C ATOM 0 H THR A 11 -0.527 -3.206 -5.593 1.00 0.00 H new ATOM 0 HA THR A 11 0.921 -4.417 -7.735 1.00 0.00 H new ATOM 0 HB THR A 11 -0.441 -1.777 -8.085 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.295 -2.777 -9.837 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.027 -1.390 -10.086 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.965 -1.407 -8.574 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.978 -2.829 -9.644 1.00 0.00 H new ATOM 142 N CYS A 12 2.747 -3.354 -6.373 1.00 0.00 N ATOM 143 CA CYS A 12 3.977 -2.858 -5.804 1.00 0.00 C ATOM 144 C CYS A 12 4.785 -2.115 -6.849 1.00 0.00 C ATOM 145 O CYS A 12 4.759 -2.445 -8.032 1.00 0.00 O ATOM 146 CB CYS A 12 4.797 -4.046 -5.231 1.00 0.00 C ATOM 147 SG CYS A 12 6.375 -3.600 -4.450 1.00 0.00 S ATOM 0 H CYS A 12 2.825 -4.338 -6.631 1.00 0.00 H new ATOM 0 HA CYS A 12 3.742 -2.162 -4.999 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.183 -4.569 -4.497 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.997 -4.750 -6.039 1.00 0.00 H new ATOM 152 N LEU A 13 5.537 -1.090 -6.424 1.00 0.00 N ATOM 153 CA LEU A 13 6.317 -0.270 -7.307 1.00 0.00 C ATOM 154 C LEU A 13 7.448 0.332 -6.495 1.00 0.00 C ATOM 155 O LEU A 13 7.275 0.914 -5.419 1.00 0.00 O ATOM 156 CB LEU A 13 5.404 0.808 -7.918 1.00 0.00 C ATOM 157 CG LEU A 13 5.892 1.467 -9.221 1.00 0.00 C ATOM 158 CD1 LEU A 13 4.678 1.881 -10.065 1.00 0.00 C ATOM 159 CD2 LEU A 13 6.804 2.676 -8.979 1.00 0.00 C ATOM 0 H LEU A 13 5.609 -0.820 -5.443 1.00 0.00 H new ATOM 0 HA LEU A 13 6.744 -0.844 -8.129 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.428 0.361 -8.107 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.257 1.591 -7.174 1.00 0.00 H new ATOM 0 HG LEU A 13 6.493 0.729 -9.753 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.019 2.348 -10.989 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.082 1.000 -10.303 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.069 2.590 -9.504 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.114 3.095 -9.936 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.263 3.432 -8.410 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.684 2.361 -8.419 1.00 0.00 H new ATOM 171 N CYS A 14 8.680 0.067 -6.965 1.00 0.00 N ATOM 172 CA CYS A 14 9.900 0.581 -6.394 1.00 0.00 C ATOM 173 C CYS A 14 10.398 1.860 -7.037 1.00 0.00 C ATOM 174 O CYS A 14 10.360 2.034 -8.257 1.00 0.00 O ATOM 175 CB CYS A 14 11.035 -0.471 -6.371 1.00 0.00 C ATOM 176 SG CYS A 14 10.673 -2.010 -5.445 1.00 0.00 S ATOM 0 H CYS A 14 8.840 -0.530 -7.777 1.00 0.00 H new ATOM 0 HA CYS A 14 9.625 0.826 -5.368 1.00 0.00 H new ATOM 0 HB2 CYS A 14 11.280 -0.737 -7.399 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.924 -0.010 -5.940 1.00 0.00 H new ATOM 181 N THR A 15 10.930 2.782 -6.218 1.00 0.00 N ATOM 182 CA THR A 15 11.536 4.019 -6.706 1.00 0.00 C ATOM 183 C THR A 15 12.907 3.847 -7.321 1.00 0.00 C ATOM 184 O THR A 15 13.705 3.001 -6.920 1.00 0.00 O ATOM 185 CB THR A 15 11.724 5.094 -5.632 1.00 0.00 C ATOM 186 OG1 THR A 15 12.487 4.628 -4.516 1.00 0.00 O ATOM 187 CG2 THR A 15 10.343 5.522 -5.120 1.00 0.00 C ATOM 0 H THR A 15 10.949 2.686 -5.203 1.00 0.00 H new ATOM 0 HA THR A 15 10.805 4.326 -7.454 1.00 0.00 H new ATOM 0 HB THR A 15 12.266 5.922 -6.089 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.307 5.158 -4.436 1.00 0.00 H new ATOM 0 HG21 THR A 15 10.460 6.288 -4.354 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.757 5.923 -5.947 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.829 4.660 -4.695 1.00 0.00 H new ATOM 195 N ARG A 16 13.236 4.698 -8.308 1.00 0.00 N ATOM 196 CA ARG A 16 14.599 5.044 -8.632 1.00 0.00 C ATOM 197 C ARG A 16 15.089 6.128 -7.692 1.00 0.00 C ATOM 198 O ARG A 16 14.631 7.267 -7.735 1.00 0.00 O ATOM 199 CB ARG A 16 14.792 5.481 -10.095 1.00 0.00 C ATOM 200 CG ARG A 16 14.873 4.300 -11.077 1.00 0.00 C ATOM 201 CD ARG A 16 13.687 4.171 -12.037 1.00 0.00 C ATOM 202 NE ARG A 16 12.467 3.814 -11.255 1.00 0.00 N ATOM 203 CZ ARG A 16 11.206 3.956 -11.758 1.00 0.00 C ATOM 204 NH1 ARG A 16 11.001 4.439 -13.015 1.00 0.00 N ATOM 205 NH2 ARG A 16 10.136 3.606 -10.986 1.00 0.00 N ATOM 0 H ARG A 16 12.545 5.160 -8.899 1.00 0.00 H new ATOM 0 HA ARG A 16 15.191 4.138 -8.505 1.00 0.00 H new ATOM 0 HB2 ARG A 16 13.966 6.130 -10.385 1.00 0.00 H new ATOM 0 HB3 ARG A 16 15.704 6.073 -10.173 1.00 0.00 H new ATOM 0 HG2 ARG A 16 15.786 4.397 -11.664 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.959 3.377 -10.504 1.00 0.00 H new ATOM 0 HD2 ARG A 16 13.531 5.108 -12.571 1.00 0.00 H new ATOM 0 HD3 ARG A 16 13.891 3.407 -12.787 1.00 0.00 H new ATOM 0 HE ARG A 16 12.580 3.450 -10.309 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.797 4.701 -13.597 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.052 4.538 -13.375 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.284 3.243 -10.044 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.189 3.708 -11.351 1.00 0.00 H new ATOM 219 N SER A 17 16.068 5.811 -6.842 1.00 0.00 N ATOM 220 CA SER A 17 16.550 6.683 -5.794 1.00 0.00 C ATOM 221 C SER A 17 17.697 5.937 -5.160 1.00 0.00 C ATOM 222 O SER A 17 18.179 4.962 -5.738 1.00 0.00 O ATOM 223 CB SER A 17 15.459 7.076 -4.740 1.00 0.00 C ATOM 224 OG SER A 17 14.920 5.964 -4.014 1.00 0.00 O ATOM 0 H SER A 17 16.554 4.915 -6.873 1.00 0.00 H new ATOM 0 HA SER A 17 16.855 7.643 -6.211 1.00 0.00 H new ATOM 0 HB2 SER A 17 15.891 7.783 -4.032 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.646 7.592 -5.250 1.00 0.00 H new ATOM 0 HG SER A 17 15.587 5.636 -3.375 1.00 0.00 H new ATOM 230 N GLN A 18 18.187 6.359 -3.989 1.00 0.00 N ATOM 231 CA GLN A 18 19.393 5.806 -3.431 1.00 0.00 C ATOM 232 C GLN A 18 19.372 6.008 -1.921 1.00 0.00 C ATOM 233 O GLN A 18 19.625 7.116 -1.445 1.00 0.00 O ATOM 234 CB GLN A 18 20.600 6.550 -4.024 1.00 0.00 C ATOM 235 CG GLN A 18 21.962 6.015 -3.545 1.00 0.00 C ATOM 236 CD GLN A 18 23.074 6.748 -4.282 1.00 0.00 C ATOM 237 OE1 GLN A 18 23.650 7.700 -3.750 1.00 0.00 O ATOM 238 NE2 GLN A 18 23.351 6.321 -5.531 1.00 0.00 N ATOM 0 H GLN A 18 17.754 7.085 -3.419 1.00 0.00 H new ATOM 0 HA GLN A 18 19.463 4.743 -3.662 1.00 0.00 H new ATOM 0 HB2 GLN A 18 20.557 6.483 -5.111 1.00 0.00 H new ATOM 0 HB3 GLN A 18 20.525 7.606 -3.766 1.00 0.00 H new ATOM 0 HG2 GLN A 18 22.065 6.159 -2.470 1.00 0.00 H new ATOM 0 HG3 GLN A 18 22.031 4.943 -3.731 1.00 0.00 H new ATOM 0 HE21 GLN A 18 22.844 5.528 -5.923 1.00 0.00 H new ATOM 0 HE22 GLN A 18 24.068 6.791 -6.084 1.00 0.00 H new ATOM 247 N PRO A 19 19.057 4.995 -1.120 1.00 0.00 N ATOM 248 CA PRO A 19 18.595 3.672 -1.533 1.00 0.00 C ATOM 249 C PRO A 19 17.206 3.717 -2.171 1.00 0.00 C ATOM 250 O PRO A 19 16.504 4.721 -2.011 1.00 0.00 O ATOM 251 CB PRO A 19 18.564 2.893 -0.207 1.00 0.00 C ATOM 252 CG PRO A 19 18.218 3.954 0.838 1.00 0.00 C ATOM 253 CD PRO A 19 18.936 5.202 0.323 1.00 0.00 C ATOM 0 HA PRO A 19 19.235 3.224 -2.293 1.00 0.00 H new ATOM 0 HB2 PRO A 19 17.820 2.097 -0.229 1.00 0.00 H new ATOM 0 HB3 PRO A 19 19.525 2.425 0.003 1.00 0.00 H new ATOM 0 HG2 PRO A 19 17.142 4.111 0.911 1.00 0.00 H new ATOM 0 HG3 PRO A 19 18.567 3.670 1.831 1.00 0.00 H new ATOM 0 HD2 PRO A 19 18.369 6.105 0.547 1.00 0.00 H new ATOM 0 HD3 PRO A 19 19.914 5.316 0.790 1.00 0.00 H new ATOM 261 N PRO A 20 16.757 2.708 -2.903 1.00 0.00 N ATOM 262 CA PRO A 20 15.372 2.627 -3.334 1.00 0.00 C ATOM 263 C PRO A 20 14.459 2.369 -2.159 1.00 0.00 C ATOM 264 O PRO A 20 14.900 2.030 -1.061 1.00 0.00 O ATOM 265 CB PRO A 20 15.373 1.457 -4.324 1.00 0.00 C ATOM 266 CG PRO A 20 16.471 0.536 -3.801 1.00 0.00 C ATOM 267 CD PRO A 20 17.527 1.526 -3.300 1.00 0.00 C ATOM 0 HA PRO A 20 15.005 3.549 -3.784 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.407 0.953 -4.348 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.583 1.793 -5.339 1.00 0.00 H new ATOM 0 HG2 PRO A 20 16.110 -0.111 -3.001 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.863 -0.113 -4.584 1.00 0.00 H new ATOM 0 HD2 PRO A 20 18.089 1.117 -2.460 1.00 0.00 H new ATOM 0 HD3 PRO A 20 18.249 1.766 -4.080 1.00 0.00 H new ATOM 275 N THR A 21 13.159 2.510 -2.386 1.00 0.00 N ATOM 276 CA THR A 21 12.170 2.710 -1.350 1.00 0.00 C ATOM 277 C THR A 21 10.939 2.273 -2.080 1.00 0.00 C ATOM 278 O THR A 21 10.732 2.596 -3.247 1.00 0.00 O ATOM 279 CB THR A 21 12.022 4.182 -0.958 1.00 0.00 C ATOM 280 OG1 THR A 21 13.180 4.631 -0.260 1.00 0.00 O ATOM 281 CG2 THR A 21 10.848 4.425 -0.003 1.00 0.00 C ATOM 0 H THR A 21 12.759 2.487 -3.324 1.00 0.00 H new ATOM 0 HA THR A 21 12.401 2.189 -0.421 1.00 0.00 H new ATOM 0 HB THR A 21 11.865 4.716 -1.895 1.00 0.00 H new ATOM 0 HG1 THR A 21 13.070 5.574 -0.017 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.791 5.486 0.241 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.920 4.112 -0.481 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.997 3.850 0.911 1.00 0.00 H new ATOM 289 N CYS A 22 10.160 1.370 -1.466 1.00 0.00 N ATOM 290 CA CYS A 22 9.285 0.560 -2.282 1.00 0.00 C ATOM 291 C CYS A 22 8.028 0.274 -1.531 1.00 0.00 C ATOM 292 O CYS A 22 8.038 0.125 -0.307 1.00 0.00 O ATOM 293 CB CYS A 22 10.010 -0.736 -2.735 1.00 0.00 C ATOM 294 SG CYS A 22 9.190 -1.592 -4.113 1.00 0.00 S ATOM 0 H CYS A 22 10.125 1.197 -0.461 1.00 0.00 H new ATOM 0 HA CYS A 22 9.017 1.104 -3.188 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.029 -0.487 -3.029 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.081 -1.417 -1.887 1.00 0.00 H new ATOM 299 N ARG A 23 6.914 0.210 -2.275 1.00 0.00 N ATOM 300 CA ARG A 23 5.606 0.200 -1.667 1.00 0.00 C ATOM 301 C ARG A 23 4.589 0.002 -2.751 1.00 0.00 C ATOM 302 O ARG A 23 4.906 0.005 -3.935 1.00 0.00 O ATOM 303 CB ARG A 23 5.288 1.522 -0.911 1.00 0.00 C ATOM 304 CG ARG A 23 5.192 2.778 -1.790 1.00 0.00 C ATOM 305 CD ARG A 23 4.988 4.037 -0.947 1.00 0.00 C ATOM 306 NE ARG A 23 4.795 5.181 -1.889 1.00 0.00 N ATOM 307 CZ ARG A 23 3.932 6.219 -1.673 1.00 0.00 C ATOM 308 NH1 ARG A 23 3.265 6.365 -0.496 1.00 0.00 N ATOM 309 NH2 ARG A 23 3.750 7.113 -2.686 1.00 0.00 N ATOM 0 H ARG A 23 6.908 0.165 -3.294 1.00 0.00 H new ATOM 0 HA ARG A 23 5.579 -0.606 -0.934 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.344 1.398 -0.379 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.059 1.684 -0.158 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.101 2.879 -2.383 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.365 2.670 -2.491 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.121 3.926 -0.296 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.850 4.211 -0.303 1.00 0.00 H new ATOM 0 HE ARG A 23 5.343 5.188 -2.749 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.403 5.689 0.255 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.628 7.150 -0.365 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.250 6.994 -3.567 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.114 7.901 -2.563 1.00 0.00 H new ATOM 323 N CYS A 24 3.323 -0.232 -2.380 1.00 0.00 N ATOM 324 CA CYS A 24 2.259 -0.336 -3.346 1.00 0.00 C ATOM 325 C CYS A 24 1.527 0.961 -3.571 1.00 0.00 C ATOM 326 O CYS A 24 1.136 1.663 -2.643 1.00 0.00 O ATOM 327 CB CYS A 24 1.329 -1.527 -3.056 1.00 0.00 C ATOM 328 SG CYS A 24 0.582 -1.640 -1.404 1.00 0.00 S ATOM 0 H CYS A 24 3.026 -0.351 -1.411 1.00 0.00 H new ATOM 0 HA CYS A 24 2.734 -0.551 -4.303 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.521 -1.506 -3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.894 -2.443 -3.231 1.00 0.00 H new ATOM 333 N VAL A 25 1.388 1.317 -4.863 1.00 0.00 N ATOM 334 CA VAL A 25 0.782 2.546 -5.357 1.00 0.00 C ATOM 335 C VAL A 25 -0.680 2.749 -5.004 1.00 0.00 C ATOM 336 O VAL A 25 -1.238 3.843 -5.099 1.00 0.00 O ATOM 337 CB VAL A 25 1.031 2.742 -6.843 1.00 0.00 C ATOM 338 CG1 VAL A 25 2.540 2.992 -6.995 1.00 0.00 C ATOM 339 CG2 VAL A 25 0.565 1.538 -7.692 1.00 0.00 C ATOM 0 H VAL A 25 1.715 0.717 -5.620 1.00 0.00 H new ATOM 0 HA VAL A 25 1.301 3.332 -4.808 1.00 0.00 H new ATOM 0 HB VAL A 25 0.448 3.584 -7.215 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.780 3.141 -8.048 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.820 3.881 -6.430 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.091 2.132 -6.615 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.768 1.735 -8.745 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.103 0.643 -7.380 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.505 1.386 -7.551 1.00 0.00 H new ATOM 349 N ASP A 26 -1.333 1.651 -4.610 1.00 0.00 N ATOM 350 CA ASP A 26 -2.763 1.534 -4.498 1.00 0.00 C ATOM 351 C ASP A 26 -3.377 2.218 -3.300 1.00 0.00 C ATOM 352 O ASP A 26 -3.008 1.992 -2.149 1.00 0.00 O ATOM 353 CB ASP A 26 -3.222 0.066 -4.492 1.00 0.00 C ATOM 354 CG ASP A 26 -2.729 -0.543 -5.770 1.00 0.00 C ATOM 355 OD1 ASP A 26 -3.301 -0.524 -6.837 1.00 0.00 O ATOM 356 OD2 ASP A 26 -1.502 -1.148 -5.642 1.00 0.00 O ATOM 0 H ASP A 26 -0.846 0.792 -4.353 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.120 2.053 -5.387 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.817 -0.463 -3.629 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -4.308 0.000 -4.425 1.00 0.00 H new ATOM 362 N VAL A 27 -4.382 3.056 -3.577 1.00 0.00 N ATOM 363 CA VAL A 27 -5.150 3.749 -2.574 1.00 0.00 C ATOM 364 C VAL A 27 -6.343 2.932 -2.106 1.00 0.00 C ATOM 365 O VAL A 27 -7.157 2.442 -2.888 1.00 0.00 O ATOM 366 CB VAL A 27 -5.484 5.125 -3.113 1.00 0.00 C ATOM 367 CG1 VAL A 27 -6.623 5.119 -4.142 1.00 0.00 C ATOM 368 CG2 VAL A 27 -5.839 6.058 -1.961 1.00 0.00 C ATOM 0 H VAL A 27 -4.679 3.266 -4.530 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.570 3.884 -1.661 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.594 5.479 -3.633 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.809 6.137 -4.485 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.343 4.495 -4.991 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.527 4.721 -3.682 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.078 7.046 -2.354 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.701 5.662 -1.425 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.991 6.134 -1.280 1.00 0.00 H new ATOM 378 N ARG A 28 -6.425 2.700 -0.785 1.00 0.00 N ATOM 379 CA ARG A 28 -7.354 1.738 -0.219 1.00 0.00 C ATOM 380 C ARG A 28 -8.271 2.387 0.797 1.00 0.00 C ATOM 381 O ARG A 28 -8.124 3.551 1.156 1.00 0.00 O ATOM 382 CB ARG A 28 -6.586 0.576 0.461 1.00 0.00 C ATOM 383 CG ARG A 28 -5.556 -0.131 -0.445 1.00 0.00 C ATOM 384 CD ARG A 28 -6.086 -0.737 -1.756 1.00 0.00 C ATOM 385 NE ARG A 28 -6.218 -2.234 -1.659 1.00 0.00 N ATOM 386 CZ ARG A 28 -7.402 -2.914 -1.571 1.00 0.00 C ATOM 387 NH1 ARG A 28 -8.589 -2.280 -1.364 1.00 0.00 N ATOM 388 NH2 ARG A 28 -7.391 -4.274 -1.695 1.00 0.00 N ATOM 0 H ARG A 28 -5.848 3.177 -0.092 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.958 1.349 -1.039 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.071 0.964 1.340 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.307 -0.162 0.813 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.774 0.586 -0.694 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.086 -0.928 0.132 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.056 -0.300 -1.994 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.412 -0.482 -2.574 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.359 -2.783 -1.659 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.615 -1.265 -1.269 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.452 -2.820 -1.304 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.510 -4.765 -1.850 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.263 -4.799 -1.632 1.00 0.00 H new ATOM 402 N GLU A 29 -9.248 1.602 1.296 1.00 0.00 N ATOM 403 CA GLU A 29 -10.134 1.891 2.407 1.00 0.00 C ATOM 404 C GLU A 29 -9.452 2.326 3.690 1.00 0.00 C ATOM 405 O GLU A 29 -9.980 3.095 4.491 1.00 0.00 O ATOM 406 CB GLU A 29 -10.907 0.609 2.758 1.00 0.00 C ATOM 407 CG GLU A 29 -11.969 0.167 1.727 1.00 0.00 C ATOM 408 CD GLU A 29 -12.727 -1.018 2.308 1.00 0.00 C ATOM 409 OE1 GLU A 29 -12.481 -1.565 3.366 1.00 0.00 O ATOM 410 OE2 GLU A 29 -13.774 -1.434 1.529 1.00 0.00 O ATOM 0 H GLU A 29 -9.440 0.685 0.892 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.754 2.720 2.065 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.191 -0.202 2.886 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.399 0.754 3.720 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.653 0.987 1.510 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.494 -0.109 0.786 1.00 0.00 H new ATOM 418 N SER A 30 -8.260 1.768 3.909 1.00 0.00 N ATOM 419 CA SER A 30 -7.562 1.784 5.176 1.00 0.00 C ATOM 420 C SER A 30 -6.094 1.625 4.898 1.00 0.00 C ATOM 421 O SER A 30 -5.682 1.351 3.774 1.00 0.00 O ATOM 422 CB SER A 30 -7.932 0.565 6.094 1.00 0.00 C ATOM 423 OG SER A 30 -9.322 0.510 6.431 1.00 0.00 O ATOM 0 H SER A 30 -7.744 1.278 3.178 1.00 0.00 H new ATOM 0 HA SER A 30 -7.832 2.716 5.673 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.651 -0.359 5.589 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.345 0.618 7.011 1.00 0.00 H new ATOM 0 HG SER A 30 -9.490 -0.269 7.001 1.00 0.00 H new ATOM 429 N CYS A 31 -5.265 1.741 5.942 1.00 0.00 N ATOM 430 CA CYS A 31 -3.883 1.326 5.917 1.00 0.00 C ATOM 431 C CYS A 31 -3.729 0.052 6.724 1.00 0.00 C ATOM 432 O CYS A 31 -4.634 -0.388 7.429 1.00 0.00 O ATOM 433 CB CYS A 31 -2.998 2.407 6.566 1.00 0.00 C ATOM 434 SG CYS A 31 -3.032 3.936 5.595 1.00 0.00 S ATOM 0 H CYS A 31 -5.554 2.135 6.838 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.583 1.167 4.881 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.345 2.607 7.580 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.973 2.044 6.646 1.00 0.00 H new ATOM 439 N HIS A 32 -2.532 -0.552 6.657 1.00 0.00 N ATOM 440 CA HIS A 32 -2.139 -1.631 7.528 1.00 0.00 C ATOM 441 C HIS A 32 -0.959 -1.163 8.330 1.00 0.00 C ATOM 442 O HIS A 32 -0.365 -0.127 8.047 1.00 0.00 O ATOM 443 CB HIS A 32 -1.763 -2.904 6.720 1.00 0.00 C ATOM 444 CG HIS A 32 -1.414 -4.108 7.543 1.00 0.00 C ATOM 445 ND1 HIS A 32 -2.366 -4.695 8.312 1.00 0.00 N ATOM 446 CD2 HIS A 32 -0.243 -4.735 7.805 1.00 0.00 C ATOM 447 CE1 HIS A 32 -1.806 -5.650 9.021 1.00 0.00 C ATOM 448 NE2 HIS A 32 -0.512 -5.686 8.746 1.00 0.00 N ATOM 0 H HIS A 32 -1.813 -0.289 5.983 1.00 0.00 H new ATOM 0 HA HIS A 32 -2.972 -1.897 8.179 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.598 -3.160 6.068 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -0.916 -2.668 6.075 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -3.353 -4.438 8.336 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.717 -4.524 7.357 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.319 -6.300 9.715 1.00 0.00 H new ATOM 0 HE2 HIS A 32 0.169 -6.318 9.166 1.00 0.00 H new ATOM 457 N SER A 33 -0.534 -1.996 9.290 1.00 0.00 N ATOM 458 CA SER A 33 0.622 -1.865 10.169 1.00 0.00 C ATOM 459 C SER A 33 1.959 -1.631 9.469 1.00 0.00 C ATOM 460 O SER A 33 2.958 -1.283 10.086 1.00 0.00 O ATOM 461 CB SER A 33 0.730 -3.143 11.047 1.00 0.00 C ATOM 462 OG SER A 33 -0.573 -3.530 11.498 1.00 0.00 O ATOM 0 H SER A 33 -1.044 -2.858 9.484 1.00 0.00 H new ATOM 0 HA SER A 33 0.442 -0.965 10.757 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.182 -3.952 10.474 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.380 -2.955 11.901 1.00 0.00 H new ATOM 0 HG SER A 33 -0.502 -4.337 12.050 1.00 0.00 H new ATOM 468 N ALA A 34 1.972 -1.766 8.130 1.00 0.00 N ATOM 469 CA ALA A 34 3.049 -1.473 7.218 1.00 0.00 C ATOM 470 C ALA A 34 3.333 0.019 7.041 1.00 0.00 C ATOM 471 O ALA A 34 4.341 0.420 6.455 1.00 0.00 O ATOM 472 CB ALA A 34 2.664 -2.063 5.844 1.00 0.00 C ATOM 0 H ALA A 34 1.151 -2.114 7.635 1.00 0.00 H new ATOM 0 HA ALA A 34 3.956 -1.910 7.635 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.458 -1.860 5.125 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.525 -3.140 5.937 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.737 -1.606 5.499 1.00 0.00 H new ATOM 478 N CYS A 35 2.400 0.868 7.505 1.00 0.00 N ATOM 479 CA CYS A 35 2.351 2.286 7.240 1.00 0.00 C ATOM 480 C CYS A 35 2.552 3.109 8.496 1.00 0.00 C ATOM 481 O CYS A 35 1.795 2.989 9.451 1.00 0.00 O ATOM 482 CB CYS A 35 0.954 2.636 6.678 1.00 0.00 C ATOM 483 SG CYS A 35 0.568 1.627 5.215 1.00 0.00 S ATOM 0 H CYS A 35 1.633 0.554 8.100 1.00 0.00 H new ATOM 0 HA CYS A 35 3.150 2.517 6.536 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.198 2.473 7.446 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.918 3.693 6.415 1.00 0.00 H new ATOM 488 N ASP A 36 3.563 4.001 8.521 1.00 0.00 N ATOM 489 CA ASP A 36 3.794 4.869 9.667 1.00 0.00 C ATOM 490 C ASP A 36 3.133 6.231 9.526 1.00 0.00 C ATOM 491 O ASP A 36 2.767 6.866 10.513 1.00 0.00 O ATOM 492 CB ASP A 36 5.307 5.040 9.912 1.00 0.00 C ATOM 493 CG ASP A 36 5.820 3.743 10.494 1.00 0.00 C ATOM 494 OD1 ASP A 36 6.324 2.813 9.892 1.00 0.00 O ATOM 495 OD2 ASP A 36 5.604 3.679 11.843 1.00 0.00 O ATOM 0 H ASP A 36 4.225 4.130 7.756 1.00 0.00 H new ATOM 0 HA ASP A 36 3.333 4.380 10.525 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.823 5.273 8.980 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.494 5.868 10.596 1.00 0.00 H new ATOM 501 N LYS A 37 2.935 6.719 8.294 1.00 0.00 N ATOM 502 CA LYS A 37 2.028 7.806 8.030 1.00 0.00 C ATOM 503 C LYS A 37 0.961 7.275 7.112 1.00 0.00 C ATOM 504 O LYS A 37 1.135 7.146 5.901 1.00 0.00 O ATOM 505 CB LYS A 37 2.712 9.046 7.423 1.00 0.00 C ATOM 506 CG LYS A 37 1.767 10.227 7.145 1.00 0.00 C ATOM 507 CD LYS A 37 1.221 10.896 8.414 1.00 0.00 C ATOM 508 CE LYS A 37 0.382 12.139 8.102 1.00 0.00 C ATOM 509 NZ LYS A 37 -0.094 12.763 9.352 1.00 0.00 N ATOM 0 H LYS A 37 3.406 6.361 7.464 1.00 0.00 H new ATOM 0 HA LYS A 37 1.609 8.154 8.974 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.499 9.379 8.100 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.196 8.757 6.490 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.297 10.972 6.552 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.930 9.876 6.542 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.613 10.180 8.967 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.052 11.175 9.061 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.977 12.854 7.534 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.468 11.865 7.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.661 13.605 9.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.678 12.083 9.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.722 13.042 9.933 1.00 0.00 H new ATOM 523 N CYS A 38 -0.179 6.910 7.701 1.00 0.00 N ATOM 524 CA CYS A 38 -1.415 6.706 7.012 1.00 0.00 C ATOM 525 C CYS A 38 -2.157 8.017 6.894 1.00 0.00 C ATOM 526 O CYS A 38 -2.678 8.550 7.873 1.00 0.00 O ATOM 527 CB CYS A 38 -2.253 5.711 7.830 1.00 0.00 C ATOM 528 SG CYS A 38 -3.770 5.221 6.962 1.00 0.00 S ATOM 0 H CYS A 38 -0.250 6.748 8.706 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.231 6.318 6.010 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.656 4.825 8.044 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.513 6.159 8.789 1.00 0.00 H new ATOM 533 N VAL A 39 -2.227 8.579 5.686 1.00 0.00 N ATOM 534 CA VAL A 39 -2.986 9.775 5.448 1.00 0.00 C ATOM 535 C VAL A 39 -4.303 9.329 4.838 1.00 0.00 C ATOM 536 O VAL A 39 -4.313 8.308 4.153 1.00 0.00 O ATOM 537 CB VAL A 39 -2.140 10.635 4.536 1.00 0.00 C ATOM 538 CG1 VAL A 39 -2.428 10.421 3.057 1.00 0.00 C ATOM 539 CG2 VAL A 39 -2.338 12.104 4.846 1.00 0.00 C ATOM 0 H VAL A 39 -1.757 8.209 4.860 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.219 10.364 6.335 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.111 10.330 4.728 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.785 11.071 2.463 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -2.234 9.381 2.795 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.472 10.658 2.852 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.720 12.703 4.178 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.386 12.368 4.705 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.051 12.300 5.879 1.00 0.00 H new ATOM 549 N CYS A 40 -5.439 10.026 5.056 1.00 0.00 N ATOM 550 CA CYS A 40 -6.701 9.530 4.540 1.00 0.00 C ATOM 551 C CYS A 40 -7.687 10.614 4.165 1.00 0.00 C ATOM 552 O CYS A 40 -8.226 11.325 5.017 1.00 0.00 O ATOM 553 CB CYS A 40 -7.443 8.660 5.574 1.00 0.00 C ATOM 554 SG CYS A 40 -6.657 7.082 6.022 1.00 0.00 S ATOM 0 H CYS A 40 -5.494 10.905 5.571 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.402 8.968 3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -7.572 9.247 6.483 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.440 8.447 5.188 1.00 0.00 H new ATOM 559 N ALA A 41 -7.960 10.746 2.859 1.00 0.00 N ATOM 560 CA ALA A 41 -9.036 11.549 2.318 1.00 0.00 C ATOM 561 C ALA A 41 -10.442 11.063 2.637 1.00 0.00 C ATOM 562 O ALA A 41 -10.752 9.871 2.628 1.00 0.00 O ATOM 563 CB ALA A 41 -8.895 11.778 0.809 1.00 0.00 C ATOM 0 H ALA A 41 -7.413 10.277 2.137 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.920 12.497 2.843 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.727 12.386 0.454 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.956 12.294 0.605 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -8.901 10.818 0.293 1.00 0.00 H new ATOM 569 N TYR A 42 -11.344 12.026 2.857 1.00 0.00 N ATOM 570 CA TYR A 42 -12.696 11.866 3.352 1.00 0.00 C ATOM 571 C TYR A 42 -13.753 11.522 2.312 1.00 0.00 C ATOM 572 O TYR A 42 -14.948 11.779 2.478 1.00 0.00 O ATOM 573 CB TYR A 42 -13.058 13.144 4.140 1.00 0.00 C ATOM 574 CG TYR A 42 -12.741 14.412 3.367 1.00 0.00 C ATOM 575 CD1 TYR A 42 -13.635 14.914 2.404 1.00 0.00 C ATOM 576 CD2 TYR A 42 -11.518 15.087 3.565 1.00 0.00 C ATOM 577 CE1 TYR A 42 -13.323 16.065 1.664 1.00 0.00 C ATOM 578 CE2 TYR A 42 -11.207 16.232 2.820 1.00 0.00 C ATOM 579 CZ TYR A 42 -12.109 16.722 1.875 1.00 0.00 C ATOM 580 OH TYR A 42 -11.764 17.859 1.119 1.00 0.00 O ATOM 0 H TYR A 42 -11.122 13.005 2.677 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.702 10.983 3.991 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -14.120 13.127 4.385 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.513 13.152 5.084 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -14.573 14.407 2.232 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.815 14.718 4.297 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.021 16.442 0.932 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.266 16.737 2.978 1.00 0.00 H new ATOM 0 HH TYR A 42 -10.884 18.185 1.402 1.00 0.00 H new ATOM 590 N SER A 43 -13.285 10.917 1.219 1.00 0.00 N ATOM 591 CA SER A 43 -14.007 10.388 0.075 1.00 0.00 C ATOM 592 C SER A 43 -15.016 9.285 0.387 1.00 0.00 C ATOM 593 O SER A 43 -15.299 8.935 1.531 1.00 0.00 O ATOM 594 CB SER A 43 -13.026 9.841 -0.992 1.00 0.00 C ATOM 595 OG SER A 43 -12.046 10.819 -1.341 1.00 0.00 O ATOM 0 H SER A 43 -12.281 10.773 1.108 1.00 0.00 H new ATOM 0 HA SER A 43 -14.573 11.245 -0.290 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.532 8.947 -0.612 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.581 9.544 -1.882 1.00 0.00 H new ATOM 0 HG SER A 43 -11.439 10.448 -2.015 1.00 0.00 H new ATOM 601 N ASN A 44 -15.558 8.663 -0.664 1.00 0.00 N ATOM 602 CA ASN A 44 -16.540 7.618 -0.609 1.00 0.00 C ATOM 603 C ASN A 44 -16.274 6.736 -1.828 1.00 0.00 C ATOM 604 O ASN A 44 -16.634 7.125 -2.939 1.00 0.00 O ATOM 605 CB ASN A 44 -17.943 8.268 -0.694 1.00 0.00 C ATOM 606 CG ASN A 44 -19.107 7.281 -0.727 1.00 0.00 C ATOM 607 OD1 ASN A 44 -19.652 6.911 0.316 1.00 0.00 O ATOM 608 ND2 ASN A 44 -19.512 6.825 -1.931 1.00 0.00 N ATOM 0 H ASN A 44 -15.297 8.901 -1.621 1.00 0.00 H new ATOM 0 HA ASN A 44 -16.491 7.031 0.308 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -18.072 8.932 0.161 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -17.986 8.889 -1.589 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -20.284 6.161 -1.992 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -19.047 7.145 -2.780 1.00 0.00 H new ATOM 615 N PRO A 45 -15.650 5.573 -1.692 1.00 0.00 N ATOM 616 CA PRO A 45 -15.153 5.003 -0.442 1.00 0.00 C ATOM 617 C PRO A 45 -13.950 5.785 0.062 1.00 0.00 C ATOM 618 O PRO A 45 -13.341 6.492 -0.747 1.00 0.00 O ATOM 619 CB PRO A 45 -14.782 3.568 -0.852 1.00 0.00 C ATOM 620 CG PRO A 45 -14.363 3.685 -2.320 1.00 0.00 C ATOM 621 CD PRO A 45 -15.315 4.755 -2.859 1.00 0.00 C ATOM 0 HA PRO A 45 -15.871 5.033 0.378 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -13.971 3.177 -0.238 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -15.627 2.890 -0.733 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.320 3.984 -2.420 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -14.476 2.739 -2.850 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.841 5.352 -3.638 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.206 4.307 -3.298 1.00 0.00 H new ATOM 629 N PRO A 46 -13.582 5.768 1.338 1.00 0.00 N ATOM 630 CA PRO A 46 -12.514 6.617 1.837 1.00 0.00 C ATOM 631 C PRO A 46 -11.194 6.207 1.239 1.00 0.00 C ATOM 632 O PRO A 46 -11.028 5.063 0.820 1.00 0.00 O ATOM 633 CB PRO A 46 -12.543 6.398 3.347 1.00 0.00 C ATOM 634 CG PRO A 46 -13.068 4.974 3.496 1.00 0.00 C ATOM 635 CD PRO A 46 -14.100 4.870 2.371 1.00 0.00 C ATOM 0 HA PRO A 46 -12.642 7.667 1.576 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -11.552 6.507 3.787 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -13.193 7.118 3.844 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -12.273 4.237 3.384 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -13.519 4.810 4.475 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -14.190 3.848 2.004 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -15.091 5.176 2.707 1.00 0.00 H new ATOM 643 N GLN A 47 -10.260 7.149 1.127 1.00 0.00 N ATOM 644 CA GLN A 47 -8.999 6.883 0.507 1.00 0.00 C ATOM 645 C GLN A 47 -7.990 6.964 1.597 1.00 0.00 C ATOM 646 O GLN A 47 -8.143 7.749 2.524 1.00 0.00 O ATOM 647 CB GLN A 47 -8.668 7.932 -0.573 1.00 0.00 C ATOM 648 CG GLN A 47 -9.722 8.084 -1.691 1.00 0.00 C ATOM 649 CD GLN A 47 -9.802 6.883 -2.629 1.00 0.00 C ATOM 650 OE1 GLN A 47 -9.300 6.908 -3.757 1.00 0.00 O ATOM 651 NE2 GLN A 47 -10.471 5.804 -2.175 1.00 0.00 N ATOM 0 H GLN A 47 -10.371 8.105 1.466 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.011 5.910 0.015 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.535 8.899 -0.088 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.713 7.670 -1.030 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.700 8.244 -1.237 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -9.492 8.975 -2.275 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.875 5.811 -1.239 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.573 4.980 -2.768 1.00 0.00 H new ATOM 660 N CYS A 48 -6.916 6.191 1.479 1.00 0.00 N ATOM 661 CA CYS A 48 -5.892 6.171 2.473 1.00 0.00 C ATOM 662 C CYS A 48 -4.663 5.639 1.797 1.00 0.00 C ATOM 663 O CYS A 48 -4.688 4.643 1.066 1.00 0.00 O ATOM 664 CB CYS A 48 -6.185 5.203 3.648 1.00 0.00 C ATOM 665 SG CYS A 48 -7.507 5.692 4.805 1.00 0.00 S ATOM 0 H CYS A 48 -6.747 5.569 0.688 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.801 7.178 2.879 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.442 4.230 3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.265 5.073 4.218 1.00 0.00 H new ATOM 670 N GLN A 49 -3.553 6.361 2.008 1.00 0.00 N ATOM 671 CA GLN A 49 -2.277 6.091 1.416 1.00 0.00 C ATOM 672 C GLN A 49 -1.222 5.909 2.472 1.00 0.00 C ATOM 673 O GLN A 49 -1.200 6.534 3.533 1.00 0.00 O ATOM 674 CB GLN A 49 -1.844 7.229 0.468 1.00 0.00 C ATOM 675 CG GLN A 49 -2.445 7.083 -0.944 1.00 0.00 C ATOM 676 CD GLN A 49 -1.819 8.089 -1.904 1.00 0.00 C ATOM 677 OE1 GLN A 49 -1.095 7.730 -2.835 1.00 0.00 O ATOM 678 NE2 GLN A 49 -2.101 9.382 -1.656 1.00 0.00 N ATOM 0 H GLN A 49 -3.541 7.175 2.622 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.381 5.170 0.842 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.149 8.186 0.892 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.756 7.244 0.397 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.280 6.070 -1.312 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.524 7.235 -0.903 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.706 9.631 -0.873 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -1.710 10.112 -2.251 1.00 0.00 H new ATOM 687 N CYS A 50 -0.283 5.016 2.141 1.00 0.00 N ATOM 688 CA CYS A 50 0.801 4.580 2.994 1.00 0.00 C ATOM 689 C CYS A 50 2.024 5.433 2.734 1.00 0.00 C ATOM 690 O CYS A 50 3.026 4.972 2.196 1.00 0.00 O ATOM 691 CB CYS A 50 1.092 3.087 2.658 1.00 0.00 C ATOM 692 SG CYS A 50 2.015 2.148 3.903 1.00 0.00 S ATOM 0 H CYS A 50 -0.267 4.564 1.227 1.00 0.00 H new ATOM 0 HA CYS A 50 0.537 4.681 4.047 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.141 2.584 2.486 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.647 3.049 1.721 1.00 0.00 H new ATOM 697 N TYR A 51 1.933 6.726 3.114 1.00 0.00 N ATOM 698 CA TYR A 51 2.897 7.790 2.851 1.00 0.00 C ATOM 699 C TYR A 51 4.305 7.413 3.232 1.00 0.00 C ATOM 700 O TYR A 51 5.237 7.422 2.430 1.00 0.00 O ATOM 701 CB TYR A 51 2.516 9.124 3.571 1.00 0.00 C ATOM 702 CG TYR A 51 1.972 10.125 2.589 1.00 0.00 C ATOM 703 CD1 TYR A 51 0.787 9.836 1.893 1.00 0.00 C ATOM 704 CD2 TYR A 51 2.619 11.349 2.334 1.00 0.00 C ATOM 705 CE1 TYR A 51 0.295 10.718 0.924 1.00 0.00 C ATOM 706 CE2 TYR A 51 2.091 12.255 1.413 1.00 0.00 C ATOM 707 CZ TYR A 51 0.932 11.942 0.704 1.00 0.00 C ATOM 708 OH TYR A 51 0.396 12.879 -0.199 1.00 0.00 O ATOM 0 H TYR A 51 1.131 7.064 3.645 1.00 0.00 H new ATOM 0 HA TYR A 51 2.860 7.942 1.772 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.774 8.926 4.344 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.393 9.537 4.070 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.250 8.924 2.108 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.533 11.589 2.856 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.578 10.452 0.346 1.00 0.00 H new ATOM 0 HE2 TYR A 51 2.582 13.203 1.249 1.00 0.00 H new ATOM 0 HH TYR A 51 0.970 13.673 -0.225 1.00 0.00 H new ATOM 718 N ASP A 52 4.454 7.054 4.509 1.00 0.00 N ATOM 719 CA ASP A 52 5.731 6.746 5.109 1.00 0.00 C ATOM 720 C ASP A 52 5.828 5.246 5.299 1.00 0.00 C ATOM 721 O ASP A 52 5.330 4.680 6.274 1.00 0.00 O ATOM 722 CB ASP A 52 5.921 7.551 6.424 1.00 0.00 C ATOM 723 CG ASP A 52 7.272 7.350 7.099 1.00 0.00 C ATOM 724 OD1 ASP A 52 7.453 7.201 8.293 1.00 0.00 O ATOM 725 OD2 ASP A 52 8.313 7.349 6.216 1.00 0.00 O ATOM 0 H ASP A 52 3.670 6.971 5.157 1.00 0.00 H new ATOM 0 HA ASP A 52 6.550 7.049 4.456 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.791 8.611 6.208 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.134 7.270 7.124 1.00 0.00 H new ATOM 731 N THR A 53 6.487 4.597 4.329 1.00 0.00 N ATOM 732 CA THR A 53 6.925 3.221 4.402 1.00 0.00 C ATOM 733 C THR A 53 8.105 3.079 3.466 1.00 0.00 C ATOM 734 O THR A 53 8.350 3.924 2.607 1.00 0.00 O ATOM 735 CB THR A 53 5.838 2.204 4.079 1.00 0.00 C ATOM 736 OG1 THR A 53 6.222 0.884 4.454 1.00 0.00 O ATOM 737 CG2 THR A 53 5.480 2.204 2.587 1.00 0.00 C ATOM 0 H THR A 53 6.732 5.044 3.445 1.00 0.00 H new ATOM 0 HA THR A 53 7.202 2.999 5.433 1.00 0.00 H new ATOM 0 HB THR A 53 4.965 2.505 4.658 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.649 0.572 5.185 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.701 1.465 2.400 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.120 3.192 2.299 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.365 1.956 2.001 1.00 0.00 H new ATOM 745 N HIS A 54 8.904 2.017 3.620 1.00 0.00 N ATOM 746 CA HIS A 54 10.090 1.783 2.830 1.00 0.00 C ATOM 747 C HIS A 54 10.281 0.299 2.603 1.00 0.00 C ATOM 748 O HIS A 54 11.237 -0.125 1.954 1.00 0.00 O ATOM 749 CB HIS A 54 11.291 2.365 3.621 1.00 0.00 C ATOM 750 CG HIS A 54 12.611 2.582 2.930 1.00 0.00 C ATOM 751 ND1 HIS A 54 13.428 1.787 2.199 1.00 0.00 N flip ATOM 752 CD2 HIS A 54 13.276 3.760 3.123 1.00 0.00 C flip ATOM 753 CE1 HIS A 54 14.568 2.504 1.947 1.00 0.00 C flip ATOM 754 NE2 HIS A 54 14.445 3.691 2.519 1.00 0.00 N flip ATOM 0 H HIS A 54 8.730 1.290 4.314 1.00 0.00 H new ATOM 0 HA HIS A 54 10.005 2.260 1.854 1.00 0.00 H new ATOM 0 HB2 HIS A 54 10.976 3.326 4.029 1.00 0.00 H new ATOM 0 HB3 HIS A 54 11.473 1.704 4.468 1.00 0.00 H new ATOM 0 HD1 HIS A 54 13.232 0.834 1.894 1.00 0.00 H new ATOM 0 HD2 HIS A 54 12.905 4.608 3.679 1.00 0.00 H new ATOM 0 HE1 HIS A 54 15.420 2.160 1.379 1.00 0.00 H new ATOM 763 N LYS A 55 9.368 -0.518 3.160 1.00 0.00 N ATOM 764 CA LYS A 55 9.621 -1.899 3.484 1.00 0.00 C ATOM 765 C LYS A 55 8.500 -2.886 3.170 1.00 0.00 C ATOM 766 O LYS A 55 8.380 -3.916 3.830 1.00 0.00 O ATOM 767 CB LYS A 55 9.916 -1.949 5.003 1.00 0.00 C ATOM 768 CG LYS A 55 8.798 -1.420 5.922 1.00 0.00 C ATOM 769 CD LYS A 55 9.221 -0.179 6.722 1.00 0.00 C ATOM 770 CE LYS A 55 8.091 0.384 7.593 1.00 0.00 C ATOM 771 NZ LYS A 55 8.575 1.523 8.408 1.00 0.00 N ATOM 0 H LYS A 55 8.423 -0.214 3.394 1.00 0.00 H new ATOM 0 HA LYS A 55 10.448 -2.220 2.851 1.00 0.00 H new ATOM 0 HB2 LYS A 55 10.128 -2.982 5.279 1.00 0.00 H new ATOM 0 HB3 LYS A 55 10.822 -1.375 5.197 1.00 0.00 H new ATOM 0 HG2 LYS A 55 7.923 -1.177 5.319 1.00 0.00 H new ATOM 0 HG3 LYS A 55 8.499 -2.208 6.614 1.00 0.00 H new ATOM 0 HD2 LYS A 55 10.069 -0.434 7.357 1.00 0.00 H new ATOM 0 HD3 LYS A 55 9.560 0.594 6.032 1.00 0.00 H new ATOM 0 HE2 LYS A 55 7.265 0.708 6.960 1.00 0.00 H new ATOM 0 HE3 LYS A 55 7.704 -0.398 8.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 7.774 1.954 8.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 9.276 1.184 9.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 9.015 2.232 7.787 1.00 0.00 H new ATOM 785 N PHE A 56 7.650 -2.647 2.152 1.00 0.00 N ATOM 786 CA PHE A 56 6.625 -3.632 1.816 1.00 0.00 C ATOM 787 C PHE A 56 6.378 -3.748 0.330 1.00 0.00 C ATOM 788 O PHE A 56 6.160 -2.779 -0.387 1.00 0.00 O ATOM 789 CB PHE A 56 5.254 -3.376 2.510 1.00 0.00 C ATOM 790 CG PHE A 56 5.126 -4.245 3.730 1.00 0.00 C ATOM 791 CD1 PHE A 56 4.723 -5.585 3.592 1.00 0.00 C ATOM 792 CD2 PHE A 56 5.425 -3.759 5.010 1.00 0.00 C ATOM 793 CE1 PHE A 56 4.590 -6.411 4.714 1.00 0.00 C ATOM 794 CE2 PHE A 56 5.281 -4.576 6.136 1.00 0.00 C ATOM 795 CZ PHE A 56 4.860 -5.903 5.990 1.00 0.00 C ATOM 0 H PHE A 56 7.656 -1.809 1.571 1.00 0.00 H new ATOM 0 HA PHE A 56 7.044 -4.565 2.193 1.00 0.00 H new ATOM 0 HB2 PHE A 56 5.169 -2.326 2.791 1.00 0.00 H new ATOM 0 HB3 PHE A 56 4.441 -3.587 1.816 1.00 0.00 H new ATOM 0 HD1 PHE A 56 4.514 -5.981 2.609 1.00 0.00 H new ATOM 0 HD2 PHE A 56 5.770 -2.743 5.128 1.00 0.00 H new ATOM 0 HE1 PHE A 56 4.280 -7.439 4.595 1.00 0.00 H new ATOM 0 HE2 PHE A 56 5.495 -4.183 7.119 1.00 0.00 H new ATOM 0 HZ PHE A 56 4.744 -6.533 6.859 1.00 0.00 H new ATOM 805 N CYS A 57 6.368 -4.993 -0.160 1.00 0.00 N ATOM 806 CA CYS A 57 6.059 -5.320 -1.527 1.00 0.00 C ATOM 807 C CYS A 57 5.327 -6.643 -1.511 1.00 0.00 C ATOM 808 O CYS A 57 5.923 -7.714 -1.504 1.00 0.00 O ATOM 809 CB CYS A 57 7.387 -5.426 -2.304 1.00 0.00 C ATOM 810 SG CYS A 57 7.229 -5.400 -4.108 1.00 0.00 S ATOM 0 H CYS A 57 6.582 -5.811 0.411 1.00 0.00 H new ATOM 0 HA CYS A 57 5.436 -4.566 -2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 57 8.034 -4.603 -2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.887 -6.349 -2.012 1.00 0.00 H new ATOM 815 N TYR A 58 3.991 -6.588 -1.405 1.00 0.00 N ATOM 816 CA TYR A 58 3.183 -7.761 -1.134 1.00 0.00 C ATOM 817 C TYR A 58 2.287 -8.184 -2.282 1.00 0.00 C ATOM 818 O TYR A 58 2.008 -7.433 -3.216 1.00 0.00 O ATOM 819 CB TYR A 58 2.278 -7.490 0.093 1.00 0.00 C ATOM 820 CG TYR A 58 2.398 -8.610 1.075 1.00 0.00 C ATOM 821 CD1 TYR A 58 3.578 -8.734 1.820 1.00 0.00 C ATOM 822 CD2 TYR A 58 1.382 -9.562 1.245 1.00 0.00 C ATOM 823 CE1 TYR A 58 3.742 -9.787 2.722 1.00 0.00 C ATOM 824 CE2 TYR A 58 1.541 -10.613 2.152 1.00 0.00 C ATOM 825 CZ TYR A 58 2.725 -10.734 2.883 1.00 0.00 C ATOM 826 OH TYR A 58 2.876 -11.813 3.768 1.00 0.00 O ATOM 0 H TYR A 58 3.453 -5.727 -1.506 1.00 0.00 H new ATOM 0 HA TYR A 58 3.892 -8.570 -0.960 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.563 -6.550 0.565 1.00 0.00 H new ATOM 0 HB3 TYR A 58 1.241 -7.385 -0.226 1.00 0.00 H new ATOM 0 HD1 TYR A 58 4.368 -8.008 1.695 1.00 0.00 H new ATOM 0 HD2 TYR A 58 0.471 -9.482 0.671 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.654 -9.870 3.295 1.00 0.00 H new ATOM 0 HE2 TYR A 58 0.747 -11.333 2.288 1.00 0.00 H new ATOM 0 HH TYR A 58 2.192 -11.760 4.468 1.00 0.00 H new ATOM 836 N LYS A 59 1.806 -9.435 -2.175 1.00 0.00 N ATOM 837 CA LYS A 59 0.586 -9.971 -2.751 1.00 0.00 C ATOM 838 C LYS A 59 -0.665 -9.134 -2.490 1.00 0.00 C ATOM 839 O LYS A 59 -0.734 -8.314 -1.571 1.00 0.00 O ATOM 840 CB LYS A 59 0.335 -11.443 -2.327 1.00 0.00 C ATOM 841 CG LYS A 59 1.017 -12.522 -3.194 1.00 0.00 C ATOM 842 CD LYS A 59 2.530 -12.747 -2.996 1.00 0.00 C ATOM 843 CE LYS A 59 3.477 -11.916 -3.880 1.00 0.00 C ATOM 844 NZ LYS A 59 3.280 -12.204 -5.319 1.00 0.00 N ATOM 0 H LYS A 59 2.308 -10.143 -1.639 1.00 0.00 H new ATOM 0 HA LYS A 59 0.765 -9.931 -3.825 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.671 -11.566 -1.298 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -0.740 -11.624 -2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 59 0.510 -13.469 -3.011 1.00 0.00 H new ATOM 0 HG3 LYS A 59 0.849 -12.267 -4.240 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.770 -12.541 -1.953 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.742 -13.802 -3.169 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.309 -10.855 -3.695 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.510 -12.128 -3.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.069 -11.802 -5.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.246 -13.233 -5.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.386 -11.779 -5.639 1.00 0.00 H new ATOM 858 N ALA A 60 -1.723 -9.371 -3.282 1.00 0.00 N ATOM 859 CA ALA A 60 -3.016 -8.775 -3.076 1.00 0.00 C ATOM 860 C ALA A 60 -3.825 -9.486 -2.005 1.00 0.00 C ATOM 861 O ALA A 60 -3.519 -10.599 -1.586 1.00 0.00 O ATOM 862 CB ALA A 60 -3.767 -8.760 -4.411 1.00 0.00 C ATOM 0 H ALA A 60 -1.685 -9.993 -4.089 1.00 0.00 H new ATOM 0 HA ALA A 60 -2.871 -7.757 -2.715 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -4.750 -8.311 -4.270 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -3.203 -8.178 -5.139 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.883 -9.781 -4.774 1.00 0.00 H new ATOM 868 N CYS A 61 -4.894 -8.817 -1.531 1.00 0.00 N ATOM 869 CA CYS A 61 -5.824 -9.342 -0.534 1.00 0.00 C ATOM 870 C CYS A 61 -6.569 -10.532 -1.099 1.00 0.00 C ATOM 871 O CYS A 61 -6.429 -11.676 -0.665 1.00 0.00 O ATOM 872 CB CYS A 61 -6.861 -8.275 -0.066 1.00 0.00 C ATOM 873 SG CYS A 61 -6.341 -7.229 1.336 1.00 0.00 S ATOM 0 H CYS A 61 -5.133 -7.876 -1.843 1.00 0.00 H new ATOM 0 HA CYS A 61 -5.229 -9.636 0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -7.096 -7.628 -0.911 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.783 -8.787 0.209 1.00 0.00 H new ATOM 878 N HIS A 62 -7.358 -10.262 -2.145 1.00 0.00 N ATOM 879 CA HIS A 62 -7.922 -11.279 -3.005 1.00 0.00 C ATOM 880 C HIS A 62 -6.884 -11.876 -3.946 1.00 0.00 C ATOM 881 O HIS A 62 -5.902 -11.223 -4.287 1.00 0.00 O ATOM 882 CB HIS A 62 -9.139 -10.728 -3.776 1.00 0.00 C ATOM 883 CG HIS A 62 -8.906 -9.603 -4.751 1.00 0.00 C ATOM 884 ND1 HIS A 62 -9.717 -9.515 -5.844 1.00 0.00 N ATOM 885 CD2 HIS A 62 -8.212 -8.440 -4.683 1.00 0.00 C ATOM 886 CE1 HIS A 62 -9.531 -8.341 -6.414 1.00 0.00 C ATOM 887 NE2 HIS A 62 -8.626 -7.665 -5.730 1.00 0.00 N ATOM 0 H HIS A 62 -7.620 -9.313 -2.412 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.266 -12.093 -2.368 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -9.591 -11.556 -4.322 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.873 -10.390 -3.045 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -7.472 -8.176 -3.942 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -10.038 -7.988 -7.300 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -8.293 -6.725 -5.946 1.00 0.00 H new ATOM 896 N ASN A 63 -7.082 -13.134 -4.389 1.00 0.00 N ATOM 897 CA ASN A 63 -6.171 -13.866 -5.224 1.00 0.00 C ATOM 898 C ASN A 63 -6.793 -15.201 -5.577 1.00 0.00 C ATOM 899 O ASN A 63 -7.406 -15.369 -6.626 1.00 0.00 O ATOM 900 CB ASN A 63 -4.735 -14.028 -4.623 1.00 0.00 C ATOM 901 CG ASN A 63 -4.662 -14.333 -3.123 1.00 0.00 C ATOM 902 OD1 ASN A 63 -4.918 -15.470 -2.714 1.00 0.00 O ATOM 903 ND2 ASN A 63 -4.297 -13.356 -2.266 1.00 0.00 N ATOM 0 H ASN A 63 -7.919 -13.668 -4.154 1.00 0.00 H new ATOM 0 HA ASN A 63 -6.014 -13.279 -6.129 1.00 0.00 H new ATOM 0 HB2 ASN A 63 -4.226 -14.828 -5.161 1.00 0.00 H new ATOM 0 HB3 ASN A 63 -4.178 -13.111 -4.814 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -4.230 -13.552 -1.267 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -4.088 -12.421 -2.617 1.00 0.00 H new ATOM 910 N SER A 64 -6.680 -16.199 -4.702 1.00 0.00 N ATOM 911 CA SER A 64 -7.026 -17.586 -4.998 1.00 0.00 C ATOM 912 C SER A 64 -8.422 -17.963 -4.549 1.00 0.00 C ATOM 913 O SER A 64 -8.635 -18.927 -3.815 1.00 0.00 O ATOM 914 CB SER A 64 -5.983 -18.537 -4.361 1.00 0.00 C ATOM 915 OG SER A 64 -5.916 -19.785 -5.050 1.00 0.00 O ATOM 0 H SER A 64 -6.339 -16.062 -3.750 1.00 0.00 H new ATOM 0 HA SER A 64 -7.012 -17.690 -6.083 1.00 0.00 H new ATOM 0 HB2 SER A 64 -5.002 -18.062 -4.373 1.00 0.00 H new ATOM 0 HB3 SER A 64 -6.240 -18.712 -3.316 1.00 0.00 H new ATOM 0 HG SER A 64 -5.247 -20.359 -4.622 1.00 0.00 H new ATOM 921 N GLU A 65 -9.433 -17.170 -4.948 1.00 0.00 N ATOM 922 CA GLU A 65 -10.860 -17.478 -4.932 1.00 0.00 C ATOM 923 C GLU A 65 -11.275 -18.727 -5.701 1.00 0.00 C ATOM 924 O GLU A 65 -12.022 -18.667 -6.679 1.00 0.00 O ATOM 925 CB GLU A 65 -11.766 -16.277 -5.301 1.00 0.00 C ATOM 926 CG GLU A 65 -11.698 -15.076 -4.318 1.00 0.00 C ATOM 927 CD GLU A 65 -10.355 -14.363 -4.316 1.00 0.00 C ATOM 928 OE1 GLU A 65 -9.564 -14.318 -3.390 1.00 0.00 O ATOM 929 OE2 GLU A 65 -10.051 -13.801 -5.530 1.00 0.00 O ATOM 0 H GLU A 65 -9.254 -16.235 -5.314 1.00 0.00 H new ATOM 0 HA GLU A 65 -11.028 -17.711 -3.880 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -11.493 -15.928 -6.297 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -12.798 -16.623 -5.357 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -12.479 -14.361 -4.577 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -11.913 -15.430 -3.310 1.00 0.00 H new ATOM 937 N ILE A 66 -10.810 -19.884 -5.244 1.00 0.00 N ATOM 938 CA ILE A 66 -11.013 -21.199 -5.807 1.00 0.00 C ATOM 939 C ILE A 66 -10.783 -22.155 -4.666 1.00 0.00 C ATOM 940 O ILE A 66 -10.261 -21.784 -3.617 1.00 0.00 O ATOM 941 CB ILE A 66 -10.062 -21.592 -6.944 1.00 0.00 C ATOM 942 CG1 ILE A 66 -8.567 -21.390 -6.602 1.00 0.00 C ATOM 943 CG2 ILE A 66 -10.446 -20.839 -8.230 1.00 0.00 C ATOM 944 CD1 ILE A 66 -7.636 -22.035 -7.631 1.00 0.00 C ATOM 0 H ILE A 66 -10.236 -19.921 -4.402 1.00 0.00 H new ATOM 0 HA ILE A 66 -12.009 -21.220 -6.249 1.00 0.00 H new ATOM 0 HB ILE A 66 -10.180 -22.664 -7.099 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -8.353 -20.323 -6.542 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -8.363 -21.812 -5.618 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -9.767 -21.122 -9.034 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -11.468 -21.096 -8.511 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -10.376 -19.765 -8.057 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -6.599 -21.863 -7.342 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -7.828 -23.107 -7.673 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -7.817 -21.595 -8.612 1.00 0.00 H new ATOM 956 N GLU A 67 -11.191 -23.424 -4.859 1.00 0.00 N ATOM 957 CA GLU A 67 -11.038 -24.496 -3.918 1.00 0.00 C ATOM 958 C GLU A 67 -11.089 -25.791 -4.756 1.00 0.00 C ATOM 959 O GLU A 67 -11.413 -25.693 -5.975 1.00 0.00 O ATOM 960 CB GLU A 67 -12.153 -24.531 -2.836 1.00 0.00 C ATOM 961 CG GLU A 67 -13.599 -24.763 -3.354 1.00 0.00 C ATOM 962 CD GLU A 67 -14.191 -23.565 -4.092 1.00 0.00 C ATOM 963 OE1 GLU A 67 -14.499 -23.506 -5.269 1.00 0.00 O ATOM 964 OE2 GLU A 67 -14.420 -22.479 -3.271 1.00 0.00 O ATOM 965 OXT GLU A 67 -10.818 -26.881 -4.189 1.00 0.00 O ATOM 0 H GLU A 67 -11.653 -23.719 -5.719 1.00 0.00 H new ATOM 0 HA GLU A 67 -10.104 -24.371 -3.370 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -11.914 -25.319 -2.122 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -12.131 -23.588 -2.290 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -13.602 -25.625 -4.020 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -14.242 -25.011 -2.509 1.00 0.00 H new TER 973 GLU A 67 HETATM 974 CL CL A 68 -1.566 9.748 11.772 1.00 0.00 CL HETATM 975 CL CL A 69 -2.706 -0.955 -10.277 1.00 0.00 CL HETATM 976 CL CL A 70 -10.925 -4.904 -4.876 1.00 0.00 CL HETATM 977 CL CL A 71 -11.059 -7.809 0.254 1.00 0.00 CL HETATM 978 CL CL A 72 0.574 -12.132 -7.568 1.00 0.00 CL HETATM 979 CL CL A 73 8.195 11.131 6.225 1.00 0.00 CL HETATM 980 CL CL A 74 -5.226 -5.106 6.619 1.00 0.00 CL HETATM 981 CL CL A 75 10.153 4.241 6.560 1.00 0.00 CL HETATM 982 CL CL A 76 10.930 7.221 -8.850 1.00 0.00 CL HETATM 983 CL CL A 77 8.417 -10.502 -2.659 1.00 0.00 CL HETATM 984 CL CL A 78 -4.887 10.260 0.144 1.00 0.00 CL