USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 491 hydrogens (4 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 24 MET CE :methyl 160:sc= -0.0212 (180deg=-0.253) USER MOD Set 1.2: A 26 MET CE :methyl -147:sc= 0 (180deg=0) USER MOD Single : A 1 LEU N :NH3+ -161:sc= -0.0434 (180deg=-0.286) USER MOD Single : A 2 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0675) USER MOD Single : A 4 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.0395) USER MOD Single : A 5 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0131) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0303 X(o=-0.03,f=-0.23) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.0066) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -18:sc= 0.578 USER MOD Single : A 50 LYS NZ :NH3+ -152:sc= 1.04 (180deg=0.524) USER MOD Single : A 51 TYR OH : rot 111:sc= 0.797 USER MOD Single : A 55 ASN : amide:sc= -0.622 X(o=-0.62,f=-0.27) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.0417 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -1.98! C(o=-2!,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.891 8.348 10.063 1.00 0.00 N ATOM 2 CA LEU A 1 -4.228 8.045 8.683 1.00 0.00 C ATOM 3 C LEU A 1 -2.982 7.527 7.961 1.00 0.00 C ATOM 4 O LEU A 1 -2.502 8.153 7.017 1.00 0.00 O ATOM 5 CB LEU A 1 -4.868 9.260 8.009 1.00 0.00 C ATOM 6 CG LEU A 1 -6.049 9.892 8.748 1.00 0.00 C ATOM 7 CD1 LEU A 1 -5.626 11.179 9.459 1.00 0.00 C ATOM 8 CD2 LEU A 1 -7.229 10.122 7.801 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.761 8.387 10.632 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.264 7.608 10.438 1.00 0.00 H new ATOM 0 H3 LEU A 1 -3.407 9.267 10.108 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.976 7.253 8.638 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -4.100 10.022 7.873 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.203 8.965 7.015 1.00 0.00 H new ATOM 0 HG LEU A 1 -6.383 9.195 9.516 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -6.484 11.608 9.976 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -4.842 10.954 10.182 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -5.250 11.893 8.726 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -8.055 10.572 8.352 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.924 10.789 6.995 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -7.550 9.169 7.381 1.00 0.00 H new ATOM 20 N LYS A 2 -2.494 6.389 8.432 1.00 0.00 N ATOM 21 CA LYS A 2 -1.314 5.779 7.843 1.00 0.00 C ATOM 22 C LYS A 2 -1.710 4.471 7.157 1.00 0.00 C ATOM 23 O LYS A 2 -2.315 3.598 7.778 1.00 0.00 O ATOM 24 CB LYS A 2 -0.215 5.615 8.895 1.00 0.00 C ATOM 25 CG LYS A 2 1.020 4.938 8.296 1.00 0.00 C ATOM 26 CD LYS A 2 2.213 5.034 9.248 1.00 0.00 C ATOM 27 CE LYS A 2 2.461 3.699 9.953 1.00 0.00 C ATOM 28 NZ LYS A 2 1.306 3.342 10.808 1.00 0.00 N ATOM 0 H LYS A 2 -2.895 5.873 9.215 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.893 6.427 7.074 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.059 6.591 9.295 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.590 5.022 9.729 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.800 3.891 8.087 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.271 5.407 7.344 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.104 5.327 8.692 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.030 5.812 9.989 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.629 2.916 9.213 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.364 3.764 10.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.543 2.507 11.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.079 4.140 11.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.484 3.128 10.209 1.00 0.00 H new ATOM 42 N CYS A 3 -1.352 4.375 5.885 1.00 0.00 N ATOM 43 CA CYS A 3 -1.662 3.187 5.107 1.00 0.00 C ATOM 44 C CYS A 3 -0.346 2.568 4.631 1.00 0.00 C ATOM 45 O CYS A 3 0.623 3.281 4.376 1.00 0.00 O ATOM 46 CB CYS A 3 -2.599 3.504 3.940 1.00 0.00 C ATOM 47 SG CYS A 3 -4.005 4.598 4.360 1.00 0.00 S ATOM 0 H CYS A 3 -0.850 5.101 5.373 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.195 2.469 5.730 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.019 3.970 3.143 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.991 2.568 3.543 1.00 0.00 H new ATOM 52 N LYS A 4 -0.355 1.247 4.525 1.00 0.00 N ATOM 53 CA LYS A 4 0.825 0.524 4.083 1.00 0.00 C ATOM 54 C LYS A 4 0.677 0.170 2.602 1.00 0.00 C ATOM 55 O LYS A 4 -0.439 0.052 2.097 1.00 0.00 O ATOM 56 CB LYS A 4 1.078 -0.687 4.982 1.00 0.00 C ATOM 57 CG LYS A 4 1.774 -0.271 6.280 1.00 0.00 C ATOM 58 CD LYS A 4 1.482 -1.268 7.403 1.00 0.00 C ATOM 59 CE LYS A 4 2.558 -1.202 8.489 1.00 0.00 C ATOM 60 NZ LYS A 4 2.394 0.021 9.307 1.00 0.00 N ATOM 0 H LYS A 4 -1.161 0.659 4.738 1.00 0.00 H new ATOM 0 HA LYS A 4 1.712 1.151 4.174 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.132 -1.177 5.213 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.693 -1.415 4.453 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.850 -0.208 6.116 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.437 0.723 6.575 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.506 -1.054 7.839 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.434 -2.277 6.995 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.495 -2.084 9.126 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.547 -1.210 8.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.312 0.499 9.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.718 0.661 8.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.036 -0.237 10.249 1.00 0.00 H new ATOM 74 N LYS A 5 1.818 0.012 1.947 1.00 0.00 N ATOM 75 CA LYS A 5 1.829 -0.326 0.534 1.00 0.00 C ATOM 76 C LYS A 5 2.444 -1.715 0.351 1.00 0.00 C ATOM 77 O LYS A 5 2.809 -2.370 1.327 1.00 0.00 O ATOM 78 CB LYS A 5 2.530 0.768 -0.273 1.00 0.00 C ATOM 79 CG LYS A 5 1.905 2.138 0.001 1.00 0.00 C ATOM 80 CD LYS A 5 1.312 2.735 -1.276 1.00 0.00 C ATOM 81 CE LYS A 5 0.586 4.049 -0.981 1.00 0.00 C ATOM 82 NZ LYS A 5 1.559 5.124 -0.682 1.00 0.00 N ATOM 0 H LYS A 5 2.741 0.112 2.369 1.00 0.00 H new ATOM 0 HA LYS A 5 0.812 -0.374 0.146 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.590 0.790 -0.018 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.463 0.540 -1.337 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.126 2.042 0.757 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.660 2.812 0.405 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.105 2.909 -2.003 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.618 2.025 -1.726 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.027 4.333 -1.837 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.089 3.916 -0.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.052 6.020 -0.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.091 4.881 0.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.218 5.227 -1.480 1.00 0.00 H new ATOM 96 N LEU A 6 2.540 -2.124 -0.905 1.00 0.00 N ATOM 97 CA LEU A 6 3.105 -3.423 -1.229 1.00 0.00 C ATOM 98 C LEU A 6 4.615 -3.282 -1.429 1.00 0.00 C ATOM 99 O LEU A 6 5.084 -2.274 -1.954 1.00 0.00 O ATOM 100 CB LEU A 6 2.381 -4.039 -2.427 1.00 0.00 C ATOM 101 CG LEU A 6 1.167 -4.912 -2.102 1.00 0.00 C ATOM 102 CD1 LEU A 6 -0.135 -4.204 -2.479 1.00 0.00 C ATOM 103 CD2 LEU A 6 1.286 -6.285 -2.767 1.00 0.00 C ATOM 0 H LEU A 6 2.236 -1.578 -1.711 1.00 0.00 H new ATOM 0 HA LEU A 6 2.956 -4.119 -0.404 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.058 -3.232 -3.085 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.096 -4.640 -2.988 1.00 0.00 H new ATOM 0 HG LEU A 6 1.143 -5.076 -1.025 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.982 -4.847 -2.237 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.217 -3.271 -1.921 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.136 -3.989 -3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.411 -6.886 -2.520 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.348 -6.161 -3.848 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.184 -6.787 -2.407 1.00 0.00 H new ATOM 115 N VAL A 7 5.335 -4.308 -0.999 1.00 0.00 N ATOM 116 CA VAL A 7 6.782 -4.312 -1.124 1.00 0.00 C ATOM 117 C VAL A 7 7.166 -4.000 -2.572 1.00 0.00 C ATOM 118 O VAL A 7 6.383 -4.240 -3.490 1.00 0.00 O ATOM 119 CB VAL A 7 7.347 -5.645 -0.630 1.00 0.00 C ATOM 120 CG1 VAL A 7 8.157 -6.338 -1.728 1.00 0.00 C ATOM 121 CG2 VAL A 7 8.190 -5.450 0.632 1.00 0.00 C ATOM 0 H VAL A 7 4.942 -5.143 -0.563 1.00 0.00 H new ATOM 0 HA VAL A 7 7.221 -3.536 -0.497 1.00 0.00 H new ATOM 0 HB VAL A 7 6.507 -6.291 -0.375 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.547 -7.283 -1.351 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.515 -6.528 -2.588 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.986 -5.697 -2.028 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.579 -6.413 0.962 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.020 -4.778 0.415 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.572 -5.020 1.420 1.00 0.00 H new ATOM 131 N PRO A 8 8.401 -3.456 -2.735 1.00 0.00 N ATOM 132 CA PRO A 8 9.265 -3.204 -1.594 1.00 0.00 C ATOM 133 C PRO A 8 8.792 -1.980 -0.808 1.00 0.00 C ATOM 134 O PRO A 8 9.398 -1.611 0.197 1.00 0.00 O ATOM 135 CB PRO A 8 10.655 -3.031 -2.184 1.00 0.00 C ATOM 136 CG PRO A 8 10.447 -2.729 -3.659 1.00 0.00 C ATOM 137 CD PRO A 8 9.007 -3.067 -4.006 1.00 0.00 C ATOM 0 HA PRO A 8 9.253 -4.018 -0.869 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.190 -2.220 -1.691 1.00 0.00 H new ATOM 0 HB3 PRO A 8 11.251 -3.934 -2.050 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.653 -1.679 -3.866 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.134 -3.315 -4.269 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.494 -2.211 -4.444 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.955 -3.877 -4.734 1.00 0.00 H new ATOM 145 N LEU A 9 7.713 -1.384 -1.295 1.00 0.00 N ATOM 146 CA LEU A 9 7.152 -0.209 -0.651 1.00 0.00 C ATOM 147 C LEU A 9 6.704 -0.575 0.766 1.00 0.00 C ATOM 148 O LEU A 9 5.913 -1.498 0.952 1.00 0.00 O ATOM 149 CB LEU A 9 6.039 0.394 -1.511 1.00 0.00 C ATOM 150 CG LEU A 9 5.927 1.919 -1.489 1.00 0.00 C ATOM 151 CD1 LEU A 9 4.834 2.402 -2.444 1.00 0.00 C ATOM 152 CD2 LEU A 9 5.712 2.434 -0.065 1.00 0.00 C ATOM 0 H LEU A 9 7.213 -1.693 -2.128 1.00 0.00 H new ATOM 0 HA LEU A 9 7.908 0.571 -0.556 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.191 0.075 -2.542 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.087 -0.025 -1.185 1.00 0.00 H new ATOM 0 HG LEU A 9 6.871 2.335 -1.842 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.775 3.490 -2.409 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.071 2.084 -3.459 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.876 1.977 -2.145 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.636 3.521 -0.079 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.793 2.011 0.340 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.554 2.137 0.560 1.00 0.00 H new ATOM 164 N PHE A 10 7.229 0.169 1.729 1.00 0.00 N ATOM 165 CA PHE A 10 6.894 -0.066 3.123 1.00 0.00 C ATOM 166 C PHE A 10 5.673 0.758 3.539 1.00 0.00 C ATOM 167 O PHE A 10 4.800 1.038 2.719 1.00 0.00 O ATOM 168 CB PHE A 10 8.100 0.376 3.954 1.00 0.00 C ATOM 169 CG PHE A 10 8.274 -0.401 5.260 1.00 0.00 C ATOM 170 CD1 PHE A 10 8.240 -1.760 5.253 1.00 0.00 C ATOM 171 CD2 PHE A 10 8.461 0.268 6.429 1.00 0.00 C ATOM 172 CE1 PHE A 10 8.401 -2.481 6.466 1.00 0.00 C ATOM 173 CE2 PHE A 10 8.623 -0.453 7.642 1.00 0.00 C ATOM 174 CZ PHE A 10 8.589 -1.812 7.635 1.00 0.00 C ATOM 0 H PHE A 10 7.884 0.935 1.571 1.00 0.00 H new ATOM 0 HA PHE A 10 6.658 -1.119 3.277 1.00 0.00 H new ATOM 0 HB2 PHE A 10 9.003 0.264 3.354 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.000 1.437 4.185 1.00 0.00 H new ATOM 0 HD1 PHE A 10 8.091 -2.292 4.325 1.00 0.00 H new ATOM 0 HD2 PHE A 10 8.486 1.348 6.435 1.00 0.00 H new ATOM 0 HE1 PHE A 10 8.374 -3.561 6.460 1.00 0.00 H new ATOM 0 HE2 PHE A 10 8.773 0.079 8.570 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.711 -2.360 8.557 1.00 0.00 H new ATOM 184 N SER A 11 5.652 1.123 4.813 1.00 0.00 N ATOM 185 CA SER A 11 4.553 1.909 5.348 1.00 0.00 C ATOM 186 C SER A 11 4.759 3.388 5.016 1.00 0.00 C ATOM 187 O SER A 11 5.890 3.870 4.987 1.00 0.00 O ATOM 188 CB SER A 11 4.423 1.716 6.860 1.00 0.00 C ATOM 189 OG SER A 11 5.371 2.500 7.581 1.00 0.00 O ATOM 0 H SER A 11 6.378 0.889 5.490 1.00 0.00 H new ATOM 0 HA SER A 11 3.628 1.565 4.885 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.415 1.986 7.175 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.562 0.663 7.105 1.00 0.00 H new ATOM 0 HG SER A 11 5.255 2.351 8.543 1.00 0.00 H new ATOM 195 N LYS A 12 3.647 4.068 4.775 1.00 0.00 N ATOM 196 CA LYS A 12 3.691 5.482 4.447 1.00 0.00 C ATOM 197 C LYS A 12 2.383 6.144 4.886 1.00 0.00 C ATOM 198 O LYS A 12 1.312 5.550 4.767 1.00 0.00 O ATOM 199 CB LYS A 12 4.012 5.679 2.964 1.00 0.00 C ATOM 200 CG LYS A 12 4.142 7.165 2.624 1.00 0.00 C ATOM 201 CD LYS A 12 5.449 7.741 3.172 1.00 0.00 C ATOM 202 CE LYS A 12 5.680 9.163 2.657 1.00 0.00 C ATOM 203 NZ LYS A 12 6.928 9.723 3.222 1.00 0.00 N ATOM 0 H LYS A 12 2.710 3.665 4.801 1.00 0.00 H new ATOM 0 HA LYS A 12 4.497 5.974 4.992 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.940 5.163 2.718 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.227 5.230 2.356 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.107 7.299 1.543 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.296 7.712 3.041 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.420 7.745 4.262 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.283 7.104 2.878 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.737 9.157 1.569 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.835 9.796 2.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.069 10.688 2.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.859 9.747 4.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.734 9.128 2.942 1.00 0.00 H new ATOM 217 N THR A 13 2.513 7.365 5.385 1.00 0.00 N ATOM 218 CA THR A 13 1.354 8.113 5.842 1.00 0.00 C ATOM 219 C THR A 13 0.635 8.759 4.656 1.00 0.00 C ATOM 220 O THR A 13 1.243 9.498 3.884 1.00 0.00 O ATOM 221 CB THR A 13 1.828 9.124 6.889 1.00 0.00 C ATOM 222 OG1 THR A 13 2.543 8.334 7.835 1.00 0.00 O ATOM 223 CG2 THR A 13 0.671 9.716 7.697 1.00 0.00 C ATOM 0 H THR A 13 3.403 7.854 5.483 1.00 0.00 H new ATOM 0 HA THR A 13 0.619 7.458 6.310 1.00 0.00 H new ATOM 0 HB THR A 13 2.375 9.928 6.396 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.887 8.910 8.549 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.062 10.427 8.425 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.018 10.227 7.025 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.144 8.916 8.217 1.00 0.00 H new ATOM 231 N CYS A 14 -0.651 8.457 4.550 1.00 0.00 N ATOM 232 CA CYS A 14 -1.460 8.999 3.472 1.00 0.00 C ATOM 233 C CYS A 14 -1.241 10.513 3.420 1.00 0.00 C ATOM 234 O CYS A 14 -1.549 11.221 4.378 1.00 0.00 O ATOM 235 CB CYS A 14 -2.938 8.642 3.639 1.00 0.00 C ATOM 236 SG CYS A 14 -3.364 6.915 3.211 1.00 0.00 S ATOM 0 H CYS A 14 -1.152 7.844 5.193 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.152 8.556 2.525 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.227 8.827 4.674 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.532 9.312 3.017 1.00 0.00 H new ATOM 241 N PRO A 15 -0.696 10.976 2.263 1.00 0.00 N ATOM 242 CA PRO A 15 -0.432 12.392 2.075 1.00 0.00 C ATOM 243 C PRO A 15 -1.729 13.161 1.813 1.00 0.00 C ATOM 244 O PRO A 15 -2.758 12.563 1.506 1.00 0.00 O ATOM 245 CB PRO A 15 0.544 12.458 0.911 1.00 0.00 C ATOM 246 CG PRO A 15 0.430 11.122 0.195 1.00 0.00 C ATOM 247 CD PRO A 15 -0.319 10.166 1.109 1.00 0.00 C ATOM 0 HA PRO A 15 -0.007 12.863 2.961 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.298 13.282 0.241 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.562 12.627 1.264 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.099 11.240 -0.751 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.419 10.729 -0.040 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.196 9.750 0.614 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.309 9.325 1.403 1.00 0.00 H new ATOM 255 N ALA A 16 -1.635 14.476 1.943 1.00 0.00 N ATOM 256 CA ALA A 16 -2.788 15.334 1.725 1.00 0.00 C ATOM 257 C ALA A 16 -3.558 14.842 0.497 1.00 0.00 C ATOM 258 O ALA A 16 -2.968 14.606 -0.556 1.00 0.00 O ATOM 259 CB ALA A 16 -2.325 16.785 1.580 1.00 0.00 C ATOM 0 H ALA A 16 -0.779 14.969 2.196 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.465 15.292 2.578 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.190 17.428 1.417 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.809 17.095 2.489 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.646 16.867 0.731 1.00 0.00 H new ATOM 265 N GLY A 17 -4.864 14.703 0.674 1.00 0.00 N ATOM 266 CA GLY A 17 -5.720 14.244 -0.406 1.00 0.00 C ATOM 267 C GLY A 17 -6.368 12.902 -0.059 1.00 0.00 C ATOM 268 O GLY A 17 -7.562 12.708 -0.285 1.00 0.00 O ATOM 0 H GLY A 17 -5.350 14.900 1.549 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.494 14.986 -0.602 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.136 14.144 -1.321 1.00 0.00 H new ATOM 272 N LYS A 18 -5.553 12.010 0.483 1.00 0.00 N ATOM 273 CA LYS A 18 -6.032 10.692 0.863 1.00 0.00 C ATOM 274 C LYS A 18 -6.201 10.634 2.383 1.00 0.00 C ATOM 275 O LYS A 18 -5.308 11.038 3.126 1.00 0.00 O ATOM 276 CB LYS A 18 -5.110 9.606 0.306 1.00 0.00 C ATOM 277 CG LYS A 18 -4.492 10.041 -1.025 1.00 0.00 C ATOM 278 CD LYS A 18 -5.572 10.248 -2.089 1.00 0.00 C ATOM 279 CE LYS A 18 -4.949 10.420 -3.476 1.00 0.00 C ATOM 280 NZ LYS A 18 -6.002 10.632 -4.494 1.00 0.00 N ATOM 0 H LYS A 18 -4.563 12.174 0.668 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.012 10.502 0.425 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.320 9.391 1.025 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.673 8.683 0.165 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.932 10.966 -0.885 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.782 9.287 -1.364 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.251 9.395 -2.094 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.167 11.127 -1.842 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.264 11.268 -3.471 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.362 9.537 -3.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.562 10.747 -5.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.640 9.811 -4.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.545 11.488 -4.259 1.00 0.00 H new ATOM 294 N ASN A 19 -7.353 10.129 2.799 1.00 0.00 N ATOM 295 CA ASN A 19 -7.651 10.013 4.217 1.00 0.00 C ATOM 296 C ASN A 19 -8.229 8.625 4.500 1.00 0.00 C ATOM 297 O ASN A 19 -8.721 8.366 5.597 1.00 0.00 O ATOM 298 CB ASN A 19 -8.685 11.054 4.649 1.00 0.00 C ATOM 299 CG ASN A 19 -8.121 12.471 4.526 1.00 0.00 C ATOM 300 OD1 ASN A 19 -7.607 13.046 5.471 1.00 0.00 O ATOM 301 ND2 ASN A 19 -8.247 13.000 3.313 1.00 0.00 N ATOM 0 H ASN A 19 -8.091 9.795 2.179 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.726 10.173 4.771 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.580 10.960 4.034 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.986 10.867 5.680 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.903 13.942 3.129 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.688 12.463 2.566 1.00 0.00 H new ATOM 308 N LEU A 20 -8.151 7.769 3.492 1.00 0.00 N ATOM 309 CA LEU A 20 -8.661 6.415 3.619 1.00 0.00 C ATOM 310 C LEU A 20 -7.673 5.440 2.974 1.00 0.00 C ATOM 311 O LEU A 20 -6.855 5.837 2.146 1.00 0.00 O ATOM 312 CB LEU A 20 -10.078 6.320 3.050 1.00 0.00 C ATOM 313 CG LEU A 20 -11.141 7.168 3.753 1.00 0.00 C ATOM 314 CD1 LEU A 20 -12.318 7.456 2.819 1.00 0.00 C ATOM 315 CD2 LEU A 20 -11.593 6.509 5.057 1.00 0.00 C ATOM 0 H LEU A 20 -7.742 7.987 2.583 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.745 6.137 4.670 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.047 6.610 2.000 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.393 5.277 3.084 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.695 8.127 4.014 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.059 8.060 3.343 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.963 7.997 1.942 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.772 6.516 2.505 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.348 7.132 5.537 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.015 5.528 4.841 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.738 6.397 5.724 1.00 0.00 H new ATOM 327 N CYS A 21 -7.783 4.183 3.378 1.00 0.00 N ATOM 328 CA CYS A 21 -6.909 3.149 2.850 1.00 0.00 C ATOM 329 C CYS A 21 -7.755 2.189 2.009 1.00 0.00 C ATOM 330 O CYS A 21 -8.790 1.706 2.465 1.00 0.00 O ATOM 331 CB CYS A 21 -6.158 2.419 3.965 1.00 0.00 C ATOM 332 SG CYS A 21 -5.426 3.511 5.239 1.00 0.00 S ATOM 0 H CYS A 21 -8.464 3.857 4.064 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.142 3.603 2.222 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.843 1.725 4.452 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.363 1.822 3.518 1.00 0.00 H new ATOM 337 N TYR A 22 -7.282 1.943 0.796 1.00 0.00 N ATOM 338 CA TYR A 22 -7.981 1.050 -0.112 1.00 0.00 C ATOM 339 C TYR A 22 -7.192 -0.243 -0.326 1.00 0.00 C ATOM 340 O TYR A 22 -5.966 -0.217 -0.431 1.00 0.00 O ATOM 341 CB TYR A 22 -8.082 1.798 -1.443 1.00 0.00 C ATOM 342 CG TYR A 22 -6.906 1.546 -2.389 1.00 0.00 C ATOM 343 CD1 TYR A 22 -6.854 0.383 -3.130 1.00 0.00 C ATOM 344 CD2 TYR A 22 -5.899 2.482 -2.502 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.747 0.146 -4.021 1.00 0.00 C ATOM 346 CE2 TYR A 22 -4.792 2.245 -3.392 1.00 0.00 C ATOM 347 CZ TYR A 22 -4.771 1.089 -4.108 1.00 0.00 C ATOM 348 OH TYR A 22 -3.726 0.865 -4.949 1.00 0.00 O ATOM 0 H TYR A 22 -6.423 2.346 0.421 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.957 0.779 0.291 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.006 1.507 -1.943 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.151 2.867 -1.243 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.643 -0.349 -3.042 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.941 3.393 -1.923 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.693 -0.760 -4.607 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.996 2.969 -3.489 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.106 1.623 -4.909 1.00 0.00 H new ATOM 358 N LYS A 23 -7.926 -1.344 -0.384 1.00 0.00 N ATOM 359 CA LYS A 23 -7.310 -2.645 -0.583 1.00 0.00 C ATOM 360 C LYS A 23 -8.184 -3.480 -1.521 1.00 0.00 C ATOM 361 O LYS A 23 -9.274 -3.907 -1.143 1.00 0.00 O ATOM 362 CB LYS A 23 -7.033 -3.319 0.762 1.00 0.00 C ATOM 363 CG LYS A 23 -8.233 -3.179 1.702 1.00 0.00 C ATOM 364 CD LYS A 23 -8.176 -4.220 2.822 1.00 0.00 C ATOM 365 CE LYS A 23 -8.808 -5.540 2.377 1.00 0.00 C ATOM 366 NZ LYS A 23 -8.670 -6.565 3.435 1.00 0.00 N ATOM 0 H LYS A 23 -8.942 -1.362 -0.297 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.338 -2.536 -1.064 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.810 -4.374 0.605 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.152 -2.872 1.222 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.248 -2.177 2.132 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.158 -3.297 1.137 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.139 -4.389 3.114 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.697 -3.842 3.702 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.862 -5.386 2.148 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.330 -5.888 1.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.105 -7.454 3.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.662 -6.724 3.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.147 -6.238 4.300 1.00 0.00 H new ATOM 380 N MET A 24 -7.673 -3.689 -2.725 1.00 0.00 N ATOM 381 CA MET A 24 -8.394 -4.465 -3.720 1.00 0.00 C ATOM 382 C MET A 24 -7.834 -5.886 -3.817 1.00 0.00 C ATOM 383 O MET A 24 -6.621 -6.084 -3.764 1.00 0.00 O ATOM 384 CB MET A 24 -8.283 -3.778 -5.083 1.00 0.00 C ATOM 385 CG MET A 24 -9.097 -4.525 -6.141 1.00 0.00 C ATOM 386 SD MET A 24 -8.440 -4.189 -7.766 1.00 0.00 S ATOM 387 CE MET A 24 -7.008 -5.254 -7.747 1.00 0.00 C ATOM 0 H MET A 24 -6.768 -3.334 -3.034 1.00 0.00 H new ATOM 0 HA MET A 24 -9.440 -4.526 -3.419 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.637 -2.750 -5.006 1.00 0.00 H new ATOM 0 HB3 MET A 24 -7.237 -3.734 -5.388 1.00 0.00 H new ATOM 0 HG2 MET A 24 -9.070 -5.597 -5.943 1.00 0.00 H new ATOM 0 HG3 MET A 24 -10.142 -4.218 -6.092 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.685 -5.447 -8.770 1.00 0.00 H new ATOM 0 HE2 MET A 24 -6.201 -4.769 -7.197 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.262 -6.197 -7.263 1.00 0.00 H new ATOM 397 N PHE A 25 -8.745 -6.838 -3.958 1.00 0.00 N ATOM 398 CA PHE A 25 -8.357 -8.234 -4.063 1.00 0.00 C ATOM 399 C PHE A 25 -9.195 -8.958 -5.119 1.00 0.00 C ATOM 400 O PHE A 25 -10.230 -8.451 -5.550 1.00 0.00 O ATOM 401 CB PHE A 25 -8.616 -8.874 -2.698 1.00 0.00 C ATOM 402 CG PHE A 25 -10.098 -9.018 -2.348 1.00 0.00 C ATOM 403 CD1 PHE A 25 -10.847 -9.983 -2.946 1.00 0.00 C ATOM 404 CD2 PHE A 25 -10.667 -8.181 -1.440 1.00 0.00 C ATOM 405 CE1 PHE A 25 -12.223 -10.117 -2.622 1.00 0.00 C ATOM 406 CE2 PHE A 25 -12.043 -8.314 -1.116 1.00 0.00 C ATOM 407 CZ PHE A 25 -12.792 -9.280 -1.714 1.00 0.00 C ATOM 0 H PHE A 25 -9.750 -6.670 -4.002 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.310 -8.308 -4.355 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.151 -9.860 -2.676 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -8.128 -8.275 -1.929 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.395 -10.648 -3.667 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -10.072 -7.415 -0.965 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -12.817 -10.884 -3.097 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.495 -7.649 -0.395 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.839 -9.382 -1.467 1.00 0.00 H new ATOM 417 N MET A 26 -8.717 -10.132 -5.505 1.00 0.00 N ATOM 418 CA MET A 26 -9.410 -10.930 -6.503 1.00 0.00 C ATOM 419 C MET A 26 -10.420 -11.872 -5.846 1.00 0.00 C ATOM 420 O MET A 26 -10.095 -12.560 -4.879 1.00 0.00 O ATOM 421 CB MET A 26 -8.391 -11.748 -7.299 1.00 0.00 C ATOM 422 CG MET A 26 -7.884 -10.962 -8.510 1.00 0.00 C ATOM 423 SD MET A 26 -7.656 -9.247 -8.073 1.00 0.00 S ATOM 424 CE MET A 26 -7.096 -8.600 -9.640 1.00 0.00 C ATOM 0 H MET A 26 -7.859 -10.550 -5.145 1.00 0.00 H new ATOM 0 HA MET A 26 -9.950 -10.257 -7.170 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.552 -12.015 -6.657 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.847 -12.681 -7.631 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.942 -11.385 -8.860 1.00 0.00 H new ATOM 0 HG3 MET A 26 -8.596 -11.045 -9.332 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.388 -7.790 -9.467 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.609 -9.393 -10.208 1.00 0.00 H new ATOM 0 HE3 MET A 26 -7.949 -8.222 -10.203 1.00 0.00 H new ATOM 434 N VAL A 27 -11.625 -11.874 -6.397 1.00 0.00 N ATOM 435 CA VAL A 27 -12.685 -12.721 -5.876 1.00 0.00 C ATOM 436 C VAL A 27 -12.315 -14.189 -6.100 1.00 0.00 C ATOM 437 O VAL A 27 -12.882 -14.849 -6.970 1.00 0.00 O ATOM 438 CB VAL A 27 -14.022 -12.337 -6.513 1.00 0.00 C ATOM 439 CG1 VAL A 27 -15.115 -13.340 -6.139 1.00 0.00 C ATOM 440 CG2 VAL A 27 -14.426 -10.914 -6.124 1.00 0.00 C ATOM 0 H VAL A 27 -11.891 -11.303 -7.199 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.798 -12.575 -4.802 1.00 0.00 H new ATOM 0 HB VAL A 27 -13.898 -12.365 -7.596 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -16.055 -13.044 -6.604 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -14.833 -14.333 -6.490 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -15.237 -13.359 -5.056 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -15.380 -10.666 -6.590 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.523 -10.847 -5.040 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -13.663 -10.213 -6.464 1.00 0.00 H new ATOM 450 N ALA A 28 -11.368 -14.656 -5.301 1.00 0.00 N ATOM 451 CA ALA A 28 -10.916 -16.033 -5.401 1.00 0.00 C ATOM 452 C ALA A 28 -10.072 -16.379 -4.172 1.00 0.00 C ATOM 453 O ALA A 28 -10.202 -17.467 -3.612 1.00 0.00 O ATOM 454 CB ALA A 28 -10.147 -16.225 -6.709 1.00 0.00 C ATOM 0 H ALA A 28 -10.901 -14.105 -4.581 1.00 0.00 H new ATOM 0 HA ALA A 28 -11.766 -16.715 -5.420 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.808 -17.258 -6.784 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.799 -15.995 -7.552 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.285 -15.558 -6.725 1.00 0.00 H new ATOM 460 N ALA A 29 -9.227 -15.434 -3.789 1.00 0.00 N ATOM 461 CA ALA A 29 -8.362 -15.625 -2.637 1.00 0.00 C ATOM 462 C ALA A 29 -8.670 -14.553 -1.590 1.00 0.00 C ATOM 463 O ALA A 29 -7.946 -13.564 -1.478 1.00 0.00 O ATOM 464 CB ALA A 29 -6.900 -15.599 -3.087 1.00 0.00 C ATOM 0 H ALA A 29 -9.123 -14.533 -4.256 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.544 -16.596 -2.177 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.251 -15.742 -2.223 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.727 -16.398 -3.808 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.679 -14.638 -3.551 1.00 0.00 H new ATOM 470 N PRO A 30 -9.773 -14.791 -0.831 1.00 0.00 N ATOM 471 CA PRO A 30 -10.185 -13.857 0.203 1.00 0.00 C ATOM 472 C PRO A 30 -9.276 -13.960 1.429 1.00 0.00 C ATOM 473 O PRO A 30 -9.745 -14.234 2.533 1.00 0.00 O ATOM 474 CB PRO A 30 -11.631 -14.216 0.504 1.00 0.00 C ATOM 475 CG PRO A 30 -11.830 -15.625 -0.032 1.00 0.00 C ATOM 476 CD PRO A 30 -10.653 -15.951 -0.936 1.00 0.00 C ATOM 0 HA PRO A 30 -10.104 -12.817 -0.113 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.829 -14.174 1.575 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -12.315 -13.516 0.025 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -11.891 -16.340 0.788 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -12.767 -15.694 -0.585 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.148 -16.862 -0.615 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.976 -16.111 -1.965 1.00 0.00 H new ATOM 484 N HIS A 31 -7.991 -13.734 1.195 1.00 0.00 N ATOM 485 CA HIS A 31 -7.012 -13.798 2.266 1.00 0.00 C ATOM 486 C HIS A 31 -5.812 -12.915 1.919 1.00 0.00 C ATOM 487 O HIS A 31 -5.360 -12.124 2.744 1.00 0.00 O ATOM 488 CB HIS A 31 -6.617 -15.248 2.555 1.00 0.00 C ATOM 489 CG HIS A 31 -5.504 -15.391 3.565 1.00 0.00 C ATOM 490 ND1 HIS A 31 -4.378 -16.163 3.335 1.00 0.00 N ATOM 491 CD2 HIS A 31 -5.354 -14.854 4.810 1.00 0.00 C ATOM 492 CE1 HIS A 31 -3.594 -16.087 4.400 1.00 0.00 C ATOM 493 NE2 HIS A 31 -4.201 -15.275 5.313 1.00 0.00 N ATOM 0 H HIS A 31 -7.606 -13.506 0.278 1.00 0.00 H new ATOM 0 HA HIS A 31 -7.449 -13.411 3.186 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.493 -15.787 2.916 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.311 -15.723 1.623 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.055 -14.197 5.303 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.642 -16.581 4.524 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.829 -15.032 6.231 1.00 0.00 H new ATOM 501 N VAL A 32 -5.332 -13.080 0.695 1.00 0.00 N ATOM 502 CA VAL A 32 -4.193 -12.308 0.228 1.00 0.00 C ATOM 503 C VAL A 32 -4.680 -11.215 -0.725 1.00 0.00 C ATOM 504 O VAL A 32 -5.396 -11.497 -1.685 1.00 0.00 O ATOM 505 CB VAL A 32 -3.156 -13.236 -0.407 1.00 0.00 C ATOM 506 CG1 VAL A 32 -1.891 -12.465 -0.789 1.00 0.00 C ATOM 507 CG2 VAL A 32 -2.826 -14.406 0.522 1.00 0.00 C ATOM 0 H VAL A 32 -5.711 -13.737 0.013 1.00 0.00 H new ATOM 0 HA VAL A 32 -3.698 -11.814 1.064 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.587 -13.645 -1.321 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.170 -13.148 -1.238 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.144 -11.682 -1.504 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.456 -12.014 0.103 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -2.086 -15.051 0.047 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.424 -14.023 1.460 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.732 -14.979 0.722 1.00 0.00 H new ATOM 517 N PRO A 33 -4.262 -9.957 -0.419 1.00 0.00 N ATOM 518 CA PRO A 33 -4.649 -8.820 -1.238 1.00 0.00 C ATOM 519 C PRO A 33 -3.864 -8.799 -2.551 1.00 0.00 C ATOM 520 O PRO A 33 -3.071 -9.700 -2.820 1.00 0.00 O ATOM 521 CB PRO A 33 -4.385 -7.602 -0.368 1.00 0.00 C ATOM 522 CG PRO A 33 -3.431 -8.066 0.721 1.00 0.00 C ATOM 523 CD PRO A 33 -3.414 -9.585 0.709 1.00 0.00 C ATOM 0 HA PRO A 33 -5.695 -8.856 -1.543 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.947 -6.793 -0.952 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -5.311 -7.220 0.061 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.430 -7.672 0.545 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.753 -7.695 1.694 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -2.401 -9.969 0.586 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.798 -9.993 1.644 1.00 0.00 H new ATOM 531 N VAL A 34 -4.113 -7.760 -3.335 1.00 0.00 N ATOM 532 CA VAL A 34 -3.440 -7.609 -4.614 1.00 0.00 C ATOM 533 C VAL A 34 -2.804 -6.219 -4.690 1.00 0.00 C ATOM 534 O VAL A 34 -1.632 -6.088 -5.039 1.00 0.00 O ATOM 535 CB VAL A 34 -4.421 -7.880 -5.756 1.00 0.00 C ATOM 536 CG1 VAL A 34 -3.757 -7.648 -7.115 1.00 0.00 C ATOM 537 CG2 VAL A 34 -4.995 -9.295 -5.661 1.00 0.00 C ATOM 0 H VAL A 34 -4.772 -7.015 -3.109 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.637 -8.340 -4.712 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.248 -7.176 -5.662 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.476 -7.848 -7.910 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.419 -6.614 -7.183 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.903 -8.317 -7.222 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.689 -9.462 -6.484 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.184 -10.021 -5.717 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.521 -9.411 -4.713 1.00 0.00 H new ATOM 547 N LYS A 35 -3.604 -5.218 -4.356 1.00 0.00 N ATOM 548 CA LYS A 35 -3.134 -3.843 -4.382 1.00 0.00 C ATOM 549 C LYS A 35 -3.555 -3.140 -3.090 1.00 0.00 C ATOM 550 O LYS A 35 -4.686 -3.297 -2.634 1.00 0.00 O ATOM 551 CB LYS A 35 -3.615 -3.136 -5.651 1.00 0.00 C ATOM 552 CG LYS A 35 -2.855 -3.640 -6.881 1.00 0.00 C ATOM 553 CD LYS A 35 -2.873 -2.598 -8.001 1.00 0.00 C ATOM 554 CE LYS A 35 -1.772 -1.555 -7.797 1.00 0.00 C ATOM 555 NZ LYS A 35 -1.813 -0.541 -8.874 1.00 0.00 N ATOM 0 H LYS A 35 -4.575 -5.331 -4.066 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.045 -3.814 -4.421 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.683 -3.307 -5.784 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.474 -2.060 -5.548 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.825 -3.868 -6.608 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.304 -4.568 -7.235 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.738 -3.091 -8.964 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.845 -2.105 -8.029 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.897 -1.071 -6.828 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.798 -2.043 -7.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.059 0.159 -8.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.672 -1.006 -9.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.737 -0.063 -8.866 1.00 0.00 H new ATOM 569 N ARG A 36 -2.621 -2.380 -2.537 1.00 0.00 N ATOM 570 CA ARG A 36 -2.881 -1.653 -1.306 1.00 0.00 C ATOM 571 C ARG A 36 -2.201 -0.283 -1.346 1.00 0.00 C ATOM 572 O ARG A 36 -0.978 -0.196 -1.450 1.00 0.00 O ATOM 573 CB ARG A 36 -2.376 -2.431 -0.089 1.00 0.00 C ATOM 574 CG ARG A 36 -2.814 -3.895 -0.155 1.00 0.00 C ATOM 575 CD ARG A 36 -1.911 -4.776 0.711 1.00 0.00 C ATOM 576 NE ARG A 36 -2.642 -5.215 1.921 1.00 0.00 N ATOM 577 CZ ARG A 36 -2.087 -5.912 2.922 1.00 0.00 C ATOM 578 NH1 ARG A 36 -0.793 -6.255 2.864 1.00 0.00 N ATOM 579 NH2 ARG A 36 -2.827 -6.268 3.981 1.00 0.00 N ATOM 0 H ARG A 36 -1.684 -2.252 -2.919 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.960 -1.525 -1.218 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.288 -2.375 -0.042 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.758 -1.974 0.824 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.847 -3.985 0.181 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.784 -4.241 -1.188 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.581 -5.644 0.141 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.016 -4.223 0.997 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.630 -4.972 1.998 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.230 -5.986 2.058 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.371 -6.786 3.626 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.812 -6.008 4.025 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.405 -6.799 4.743 1.00 0.00 H new ATOM 593 N GLY A 37 -3.023 0.753 -1.260 1.00 0.00 N ATOM 594 CA GLY A 37 -2.515 2.114 -1.285 1.00 0.00 C ATOM 595 C GLY A 37 -3.483 3.073 -0.587 1.00 0.00 C ATOM 596 O GLY A 37 -4.378 2.639 0.137 1.00 0.00 O ATOM 0 H GLY A 37 -4.036 0.677 -1.173 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.542 2.152 -0.794 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.364 2.431 -2.317 1.00 0.00 H new ATOM 600 N CYS A 38 -3.270 4.358 -0.829 1.00 0.00 N ATOM 601 CA CYS A 38 -4.112 5.381 -0.233 1.00 0.00 C ATOM 602 C CYS A 38 -5.208 5.745 -1.235 1.00 0.00 C ATOM 603 O CYS A 38 -5.144 5.355 -2.400 1.00 0.00 O ATOM 604 CB CYS A 38 -3.299 6.605 0.194 1.00 0.00 C ATOM 605 SG CYS A 38 -2.235 6.347 1.660 1.00 0.00 S ATOM 0 H CYS A 38 -2.527 4.714 -1.430 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.568 4.994 0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.672 6.917 -0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.986 7.426 0.401 1.00 0.00 H new ATOM 610 N ILE A 39 -6.189 6.490 -0.747 1.00 0.00 N ATOM 611 CA ILE A 39 -7.298 6.912 -1.586 1.00 0.00 C ATOM 612 C ILE A 39 -8.082 8.014 -0.871 1.00 0.00 C ATOM 613 O ILE A 39 -7.993 8.154 0.348 1.00 0.00 O ATOM 614 CB ILE A 39 -8.155 5.709 -1.986 1.00 0.00 C ATOM 615 CG1 ILE A 39 -8.858 5.957 -3.322 1.00 0.00 C ATOM 616 CG2 ILE A 39 -9.143 5.346 -0.876 1.00 0.00 C ATOM 617 CD1 ILE A 39 -9.157 4.638 -4.037 1.00 0.00 C ATOM 0 H ILE A 39 -6.239 6.812 0.219 1.00 0.00 H new ATOM 0 HA ILE A 39 -6.929 7.337 -2.520 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.497 4.851 -2.123 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -9.787 6.502 -3.153 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.231 6.585 -3.956 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.740 4.488 -1.186 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.594 5.097 0.032 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.800 6.194 -0.682 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -9.657 4.843 -4.984 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.224 4.107 -4.226 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -9.804 4.023 -3.411 1.00 0.00 H new ATOM 629 N ASP A 40 -8.831 8.770 -1.661 1.00 0.00 N ATOM 630 CA ASP A 40 -9.630 9.856 -1.119 1.00 0.00 C ATOM 631 C ASP A 40 -11.106 9.451 -1.128 1.00 0.00 C ATOM 632 O ASP A 40 -11.786 9.550 -0.108 1.00 0.00 O ATOM 633 CB ASP A 40 -9.483 11.123 -1.964 1.00 0.00 C ATOM 634 CG ASP A 40 -10.256 12.338 -1.448 1.00 0.00 C ATOM 635 OD1 ASP A 40 -10.401 12.435 -0.210 1.00 0.00 O ATOM 636 OD2 ASP A 40 -10.685 13.142 -2.303 1.00 0.00 O ATOM 0 H ASP A 40 -8.901 8.652 -2.672 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.283 10.056 -0.105 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.426 11.382 -2.022 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -9.814 10.905 -2.979 1.00 0.00 H new ATOM 641 N VAL A 41 -11.557 9.004 -2.290 1.00 0.00 N ATOM 642 CA VAL A 41 -12.940 8.584 -2.445 1.00 0.00 C ATOM 643 C VAL A 41 -12.990 7.065 -2.623 1.00 0.00 C ATOM 644 O VAL A 41 -12.328 6.518 -3.504 1.00 0.00 O ATOM 645 CB VAL A 41 -13.591 9.344 -3.602 1.00 0.00 C ATOM 646 CG1 VAL A 41 -13.900 10.788 -3.204 1.00 0.00 C ATOM 647 CG2 VAL A 41 -12.712 9.296 -4.853 1.00 0.00 C ATOM 0 H VAL A 41 -10.990 8.923 -3.134 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.515 8.825 -1.551 1.00 0.00 H new ATOM 0 HB VAL A 41 -14.535 8.852 -3.837 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -14.362 11.306 -4.044 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -14.583 10.793 -2.355 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.975 11.295 -2.929 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -13.198 9.844 -5.660 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -11.745 9.751 -4.636 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -12.565 8.259 -5.155 1.00 0.00 H new ATOM 657 N CYS A 42 -13.781 6.427 -1.773 1.00 0.00 N ATOM 658 CA CYS A 42 -13.926 4.983 -1.826 1.00 0.00 C ATOM 659 C CYS A 42 -14.794 4.631 -3.035 1.00 0.00 C ATOM 660 O CYS A 42 -15.966 5.001 -3.091 1.00 0.00 O ATOM 661 CB CYS A 42 -14.506 4.425 -0.525 1.00 0.00 C ATOM 662 SG CYS A 42 -14.529 2.598 -0.416 1.00 0.00 S ATOM 0 H CYS A 42 -14.328 6.884 -1.044 1.00 0.00 H new ATOM 0 HA CYS A 42 -12.945 4.520 -1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.928 4.818 0.312 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.525 4.795 -0.410 1.00 0.00 H new ATOM 667 N PRO A 43 -14.170 3.901 -3.998 1.00 0.00 N ATOM 668 CA PRO A 43 -14.874 3.495 -5.203 1.00 0.00 C ATOM 669 C PRO A 43 -15.843 2.347 -4.912 1.00 0.00 C ATOM 670 O PRO A 43 -15.864 1.815 -3.804 1.00 0.00 O ATOM 671 CB PRO A 43 -13.780 3.115 -6.188 1.00 0.00 C ATOM 672 CG PRO A 43 -12.532 2.877 -5.353 1.00 0.00 C ATOM 673 CD PRO A 43 -12.784 3.445 -3.966 1.00 0.00 C ATOM 0 HA PRO A 43 -15.501 4.287 -5.611 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.052 2.220 -6.748 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.617 3.909 -6.916 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.309 1.812 -5.295 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.668 3.358 -5.812 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.634 2.689 -3.195 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.102 4.266 -3.745 1.00 0.00 H new ATOM 681 N LYS A 44 -16.620 2.000 -5.927 1.00 0.00 N ATOM 682 CA LYS A 44 -17.589 0.925 -5.794 1.00 0.00 C ATOM 683 C LYS A 44 -16.903 -0.412 -6.082 1.00 0.00 C ATOM 684 O LYS A 44 -15.838 -0.448 -6.697 1.00 0.00 O ATOM 685 CB LYS A 44 -18.810 1.193 -6.677 1.00 0.00 C ATOM 686 CG LYS A 44 -19.989 0.310 -6.263 1.00 0.00 C ATOM 687 CD LYS A 44 -21.300 0.835 -6.850 1.00 0.00 C ATOM 688 CE LYS A 44 -22.471 -0.078 -6.481 1.00 0.00 C ATOM 689 NZ LYS A 44 -23.734 0.443 -7.050 1.00 0.00 N ATOM 0 H LYS A 44 -16.599 2.444 -6.845 1.00 0.00 H new ATOM 0 HA LYS A 44 -17.967 0.876 -4.773 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -19.094 2.243 -6.603 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -18.558 1.004 -7.720 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -19.819 -0.712 -6.601 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -20.060 0.278 -5.176 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -21.490 1.843 -6.481 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -21.215 0.903 -7.935 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -22.286 -1.085 -6.854 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -22.556 -0.150 -5.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -24.518 -0.188 -6.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -23.917 1.395 -6.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -23.655 0.489 -8.086 1.00 0.00 H new ATOM 703 N SER A 45 -17.541 -1.478 -5.624 1.00 0.00 N ATOM 704 CA SER A 45 -17.006 -2.814 -5.824 1.00 0.00 C ATOM 705 C SER A 45 -17.582 -3.422 -7.105 1.00 0.00 C ATOM 706 O SER A 45 -18.615 -2.973 -7.599 1.00 0.00 O ATOM 707 CB SER A 45 -17.310 -3.715 -4.625 1.00 0.00 C ATOM 708 OG SER A 45 -16.502 -3.393 -3.497 1.00 0.00 O ATOM 0 H SER A 45 -18.424 -1.444 -5.115 1.00 0.00 H new ATOM 0 HA SER A 45 -15.923 -2.738 -5.921 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.362 -3.619 -4.357 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.146 -4.756 -4.903 1.00 0.00 H new ATOM 0 HG SER A 45 -16.727 -3.989 -2.752 1.00 0.00 H new ATOM 714 N SER A 46 -16.889 -4.434 -7.605 1.00 0.00 N ATOM 715 CA SER A 46 -17.319 -5.108 -8.818 1.00 0.00 C ATOM 716 C SER A 46 -17.505 -6.603 -8.549 1.00 0.00 C ATOM 717 O SER A 46 -17.284 -7.068 -7.432 1.00 0.00 O ATOM 718 CB SER A 46 -16.314 -4.895 -9.953 1.00 0.00 C ATOM 719 OG SER A 46 -15.076 -5.553 -9.699 1.00 0.00 O ATOM 0 H SER A 46 -16.033 -4.804 -7.192 1.00 0.00 H new ATOM 0 HA SER A 46 -18.272 -4.679 -9.127 1.00 0.00 H new ATOM 0 HB2 SER A 46 -16.737 -5.266 -10.886 1.00 0.00 H new ATOM 0 HB3 SER A 46 -16.137 -3.828 -10.085 1.00 0.00 H new ATOM 0 HG SER A 46 -15.004 -5.758 -8.743 1.00 0.00 H new ATOM 725 N LEU A 47 -17.911 -7.313 -9.591 1.00 0.00 N ATOM 726 CA LEU A 47 -18.130 -8.746 -9.480 1.00 0.00 C ATOM 727 C LEU A 47 -16.806 -9.479 -9.710 1.00 0.00 C ATOM 728 O LEU A 47 -16.704 -10.677 -9.451 1.00 0.00 O ATOM 729 CB LEU A 47 -19.250 -9.191 -10.422 1.00 0.00 C ATOM 730 CG LEU A 47 -20.591 -8.473 -10.256 1.00 0.00 C ATOM 731 CD1 LEU A 47 -21.584 -8.908 -11.336 1.00 0.00 C ATOM 732 CD2 LEU A 47 -21.151 -8.676 -8.847 1.00 0.00 C ATOM 0 H LEU A 47 -18.094 -6.924 -10.516 1.00 0.00 H new ATOM 0 HA LEU A 47 -18.468 -9.003 -8.476 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -18.911 -9.052 -11.449 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.413 -10.260 -10.282 1.00 0.00 H new ATOM 0 HG LEU A 47 -20.424 -7.404 -10.385 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -22.529 -8.383 -11.195 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -21.180 -8.669 -12.320 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -21.752 -9.983 -11.264 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -22.104 -8.155 -8.756 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -21.300 -9.740 -8.664 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -20.448 -8.277 -8.115 1.00 0.00 H new ATOM 744 N LEU A 48 -15.827 -8.728 -10.192 1.00 0.00 N ATOM 745 CA LEU A 48 -14.514 -9.291 -10.458 1.00 0.00 C ATOM 746 C LEU A 48 -13.598 -9.026 -9.263 1.00 0.00 C ATOM 747 O LEU A 48 -13.138 -9.961 -8.608 1.00 0.00 O ATOM 748 CB LEU A 48 -13.964 -8.763 -11.785 1.00 0.00 C ATOM 749 CG LEU A 48 -13.028 -9.705 -12.545 1.00 0.00 C ATOM 750 CD1 LEU A 48 -12.575 -9.079 -13.866 1.00 0.00 C ATOM 751 CD2 LEU A 48 -11.843 -10.122 -11.673 1.00 0.00 C ATOM 0 H LEU A 48 -15.916 -7.735 -10.405 1.00 0.00 H new ATOM 0 HA LEU A 48 -14.580 -10.373 -10.575 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -14.806 -8.519 -12.433 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -13.431 -7.832 -11.590 1.00 0.00 H new ATOM 0 HG LEU A 48 -13.581 -10.611 -12.791 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -11.911 -9.769 -14.387 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -13.446 -8.874 -14.489 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -12.046 -8.148 -13.665 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -11.194 -10.791 -12.237 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -11.281 -9.237 -11.375 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.209 -10.636 -10.784 1.00 0.00 H new ATOM 763 N VAL A 49 -13.358 -7.747 -9.014 1.00 0.00 N ATOM 764 CA VAL A 49 -12.505 -7.347 -7.908 1.00 0.00 C ATOM 765 C VAL A 49 -13.370 -6.788 -6.777 1.00 0.00 C ATOM 766 O VAL A 49 -14.551 -6.504 -6.976 1.00 0.00 O ATOM 767 CB VAL A 49 -11.447 -6.355 -8.396 1.00 0.00 C ATOM 768 CG1 VAL A 49 -10.621 -6.953 -9.537 1.00 0.00 C ATOM 769 CG2 VAL A 49 -12.088 -5.032 -8.818 1.00 0.00 C ATOM 0 H VAL A 49 -13.740 -6.974 -9.559 1.00 0.00 H new ATOM 0 HA VAL A 49 -11.967 -8.208 -7.511 1.00 0.00 H new ATOM 0 HB VAL A 49 -10.772 -6.149 -7.565 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -9.876 -6.228 -9.866 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -10.119 -7.856 -9.189 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -11.278 -7.202 -10.370 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -11.314 -4.345 -9.160 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -12.796 -5.212 -9.627 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -12.611 -4.594 -7.968 1.00 0.00 H new ATOM 779 N LYS A 50 -12.750 -6.647 -5.615 1.00 0.00 N ATOM 780 CA LYS A 50 -13.450 -6.127 -4.452 1.00 0.00 C ATOM 781 C LYS A 50 -12.596 -5.043 -3.791 1.00 0.00 C ATOM 782 O LYS A 50 -11.497 -5.319 -3.313 1.00 0.00 O ATOM 783 CB LYS A 50 -13.837 -7.266 -3.506 1.00 0.00 C ATOM 784 CG LYS A 50 -15.353 -7.324 -3.310 1.00 0.00 C ATOM 785 CD LYS A 50 -16.050 -7.836 -4.572 1.00 0.00 C ATOM 786 CE LYS A 50 -17.371 -8.527 -4.228 1.00 0.00 C ATOM 787 NZ LYS A 50 -18.044 -9.001 -5.457 1.00 0.00 N ATOM 0 H LYS A 50 -11.771 -6.884 -5.453 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.388 -5.658 -4.750 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -13.482 -8.215 -3.909 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.347 -7.126 -2.542 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.590 -7.976 -2.469 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -15.729 -6.332 -3.060 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -16.237 -7.004 -5.251 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -15.396 -8.534 -5.095 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -17.185 -9.369 -3.561 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -18.022 -7.835 -3.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -19.072 -9.023 -5.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -17.825 -8.356 -6.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -17.708 -9.957 -5.690 1.00 0.00 H new ATOM 801 N TYR A 51 -13.135 -3.832 -3.786 1.00 0.00 N ATOM 802 CA TYR A 51 -12.436 -2.705 -3.192 1.00 0.00 C ATOM 803 C TYR A 51 -13.026 -2.353 -1.824 1.00 0.00 C ATOM 804 O TYR A 51 -14.095 -1.750 -1.742 1.00 0.00 O ATOM 805 CB TYR A 51 -12.650 -1.527 -4.144 1.00 0.00 C ATOM 806 CG TYR A 51 -11.575 -1.399 -5.226 1.00 0.00 C ATOM 807 CD1 TYR A 51 -10.387 -0.756 -4.945 1.00 0.00 C ATOM 808 CD2 TYR A 51 -11.794 -1.926 -6.482 1.00 0.00 C ATOM 809 CE1 TYR A 51 -9.375 -0.635 -5.963 1.00 0.00 C ATOM 810 CE2 TYR A 51 -10.782 -1.805 -7.500 1.00 0.00 C ATOM 811 CZ TYR A 51 -9.623 -1.165 -7.190 1.00 0.00 C ATOM 812 OH TYR A 51 -8.668 -1.051 -8.151 1.00 0.00 O ATOM 0 H TYR A 51 -14.047 -3.607 -4.184 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.381 -2.940 -3.048 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -13.623 -1.633 -4.624 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -12.679 -0.605 -3.564 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -10.216 -0.343 -3.962 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -12.724 -2.429 -6.702 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.441 -0.135 -5.756 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -10.940 -2.213 -8.487 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.293 -1.935 -8.346 1.00 0.00 H new ATOM 822 N VAL A 52 -12.303 -2.746 -0.785 1.00 0.00 N ATOM 823 CA VAL A 52 -12.742 -2.479 0.574 1.00 0.00 C ATOM 824 C VAL A 52 -11.877 -1.370 1.176 1.00 0.00 C ATOM 825 O VAL A 52 -10.653 -1.482 1.212 1.00 0.00 O ATOM 826 CB VAL A 52 -12.714 -3.770 1.395 1.00 0.00 C ATOM 827 CG1 VAL A 52 -13.150 -3.511 2.839 1.00 0.00 C ATOM 828 CG2 VAL A 52 -13.582 -4.851 0.746 1.00 0.00 C ATOM 0 H VAL A 52 -11.417 -3.247 -0.857 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.773 -2.127 0.580 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.686 -4.132 1.415 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.121 -4.445 3.401 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -12.475 -2.790 3.299 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -14.165 -3.114 2.847 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.545 -5.758 1.349 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -14.612 -4.500 0.681 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.208 -5.065 -0.255 1.00 0.00 H new ATOM 838 N CYS A 53 -12.548 -0.323 1.634 1.00 0.00 N ATOM 839 CA CYS A 53 -11.856 0.806 2.233 1.00 0.00 C ATOM 840 C CYS A 53 -12.048 0.738 3.749 1.00 0.00 C ATOM 841 O CYS A 53 -12.949 0.055 4.234 1.00 0.00 O ATOM 842 CB CYS A 53 -12.341 2.137 1.655 1.00 0.00 C ATOM 843 SG CYS A 53 -12.556 2.152 -0.162 1.00 0.00 S ATOM 0 H CYS A 53 -13.564 -0.233 1.602 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.793 0.750 2.000 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -13.292 2.394 2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.630 2.917 1.929 1.00 0.00 H new ATOM 848 N CYS A 54 -11.187 1.456 4.455 1.00 0.00 N ATOM 849 CA CYS A 54 -11.251 1.486 5.907 1.00 0.00 C ATOM 850 C CYS A 54 -10.635 2.801 6.388 1.00 0.00 C ATOM 851 O CYS A 54 -9.729 3.335 5.750 1.00 0.00 O ATOM 852 CB CYS A 54 -10.560 0.270 6.528 1.00 0.00 C ATOM 853 SG CYS A 54 -9.037 -0.269 5.669 1.00 0.00 S ATOM 0 H CYS A 54 -10.441 2.021 4.049 1.00 0.00 H new ATOM 0 HA CYS A 54 -12.291 1.435 6.230 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -10.314 0.500 7.565 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -11.265 -0.562 6.545 1.00 0.00 H new ATOM 858 N ASN A 55 -11.151 3.284 7.508 1.00 0.00 N ATOM 859 CA ASN A 55 -10.662 4.527 8.082 1.00 0.00 C ATOM 860 C ASN A 55 -9.881 4.220 9.361 1.00 0.00 C ATOM 861 O ASN A 55 -10.142 4.810 10.409 1.00 0.00 O ATOM 862 CB ASN A 55 -11.820 5.457 8.447 1.00 0.00 C ATOM 863 CG ASN A 55 -12.854 4.733 9.312 1.00 0.00 C ATOM 864 OD1 ASN A 55 -12.801 4.747 10.531 1.00 0.00 O ATOM 865 ND2 ASN A 55 -13.795 4.101 8.616 1.00 0.00 N ATOM 0 H ASN A 55 -11.903 2.838 8.034 1.00 0.00 H new ATOM 0 HA ASN A 55 -10.027 5.014 7.342 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -11.438 6.326 8.982 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -12.295 5.826 7.538 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -14.531 3.588 9.102 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -13.781 4.129 7.596 1.00 0.00 H new ATOM 872 N THR A 56 -8.938 3.298 9.234 1.00 0.00 N ATOM 873 CA THR A 56 -8.116 2.906 10.366 1.00 0.00 C ATOM 874 C THR A 56 -6.673 2.665 9.920 1.00 0.00 C ATOM 875 O THR A 56 -6.428 2.287 8.776 1.00 0.00 O ATOM 876 CB THR A 56 -8.763 1.682 11.018 1.00 0.00 C ATOM 877 OG1 THR A 56 -9.405 1.012 9.937 1.00 0.00 O ATOM 878 CG2 THR A 56 -9.911 2.057 11.958 1.00 0.00 C ATOM 0 H THR A 56 -8.725 2.811 8.364 1.00 0.00 H new ATOM 0 HA THR A 56 -8.064 3.700 11.111 1.00 0.00 H new ATOM 0 HB THR A 56 -8.008 1.124 11.572 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.849 0.204 10.270 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.335 1.152 12.394 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.535 2.701 12.753 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.682 2.585 11.398 1.00 0.00 H new ATOM 886 N ASP A 57 -5.755 2.894 10.848 1.00 0.00 N ATOM 887 CA ASP A 57 -4.342 2.707 10.564 1.00 0.00 C ATOM 888 C ASP A 57 -4.060 1.217 10.361 1.00 0.00 C ATOM 889 O ASP A 57 -4.731 0.369 10.947 1.00 0.00 O ATOM 890 CB ASP A 57 -3.477 3.197 11.728 1.00 0.00 C ATOM 891 CG ASP A 57 -3.597 4.690 12.038 1.00 0.00 C ATOM 892 OD1 ASP A 57 -2.839 5.463 11.413 1.00 0.00 O ATOM 893 OD2 ASP A 57 -4.443 5.026 12.895 1.00 0.00 O ATOM 0 H ASP A 57 -5.962 3.207 11.796 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.099 3.279 9.668 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.744 2.633 12.622 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.434 2.970 11.507 1.00 0.00 H new ATOM 898 N LYS A 58 -3.067 0.944 9.527 1.00 0.00 N ATOM 899 CA LYS A 58 -2.688 -0.429 9.239 1.00 0.00 C ATOM 900 C LYS A 58 -3.950 -1.284 9.106 1.00 0.00 C ATOM 901 O LYS A 58 -4.044 -2.355 9.704 1.00 0.00 O ATOM 902 CB LYS A 58 -1.703 -0.945 10.289 1.00 0.00 C ATOM 903 CG LYS A 58 -1.181 -2.334 9.916 1.00 0.00 C ATOM 904 CD LYS A 58 0.038 -2.707 10.761 1.00 0.00 C ATOM 905 CE LYS A 58 -0.379 -3.123 12.173 1.00 0.00 C ATOM 906 NZ LYS A 58 0.801 -3.545 12.960 1.00 0.00 N ATOM 0 H LYS A 58 -2.514 1.650 9.042 1.00 0.00 H new ATOM 0 HA LYS A 58 -2.161 -0.487 8.287 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.867 -0.251 10.381 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -2.192 -0.986 11.262 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -1.969 -3.073 10.061 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.915 -2.355 8.859 1.00 0.00 H new ATOM 0 HD2 LYS A 58 0.580 -3.523 10.283 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.721 -1.859 10.815 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.877 -2.291 12.671 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -1.099 -3.940 12.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.499 -3.824 13.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.260 -4.353 12.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.475 -2.755 13.026 1.00 0.00 H new ATOM 920 N CYS A 59 -4.888 -0.779 8.319 1.00 0.00 N ATOM 921 CA CYS A 59 -6.140 -1.483 8.100 1.00 0.00 C ATOM 922 C CYS A 59 -6.060 -2.198 6.750 1.00 0.00 C ATOM 923 O CYS A 59 -6.385 -3.380 6.649 1.00 0.00 O ATOM 924 CB CYS A 59 -7.342 -0.539 8.176 1.00 0.00 C ATOM 925 SG CYS A 59 -7.537 0.570 6.733 1.00 0.00 S ATOM 0 H CYS A 59 -4.806 0.110 7.825 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.289 -2.218 8.891 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -8.248 -1.135 8.284 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -7.252 0.070 9.075 1.00 0.00 H new ATOM 930 N ASN A 60 -5.624 -1.451 5.746 1.00 0.00 N ATOM 931 CA ASN A 60 -5.497 -1.998 4.406 1.00 0.00 C ATOM 932 C ASN A 60 -4.198 -2.800 4.309 1.00 0.00 C ATOM 933 O ASN A 60 -4.053 -3.650 3.431 1.00 0.00 O ATOM 934 CB ASN A 60 -5.444 -0.884 3.359 1.00 0.00 C ATOM 935 CG ASN A 60 -4.064 -0.223 3.330 1.00 0.00 C ATOM 936 OD1 ASN A 60 -3.399 -0.071 4.342 1.00 0.00 O ATOM 937 ND2 ASN A 60 -3.673 0.160 2.118 1.00 0.00 N ATOM 0 H ASN A 60 -5.354 -0.471 5.834 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.364 -2.630 4.216 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.676 -1.293 2.376 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -6.205 -0.136 3.580 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.767 0.611 1.993 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -4.279 0.002 1.313 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -6.341 -11.759 -4.707 1.00 0.00 O HETATM 948 O HOH A 62 -11.291 -18.832 -1.994 1.00 0.00 O