USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 434 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 42 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 0.148 USER MOD Set 2.1: A 22 ASN : amide:sc= 0.147 K(o=-2.3,f=-0.6) USER MOD Set 2.2: A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.3: A 46 ASN : amide:sc= -0.178 K(o=-2.3,f=-0.65) USER MOD Set 2.4: A 47 ASN : amide:sc= -2.22! K(o=-2.3!,f=-0.6) USER MOD Single : A 1 LEU N :NH3+ 131:sc= 0.015 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -2.57! K(o=-2.6!,f=-0.081) USER MOD Single : A 6 HIS : no HD1:sc= -0.1 X(o=-0.1,f=-0.1) USER MOD Single : A 8 LYS NZ :NH3+ 168:sc= -0.014 (180deg=-0.168) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= 1.09 K(o=1.1,f=-4.2!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 171:sc=-0.00498 (180deg=-0.133) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.108 X(o=-0.11,f=0) USER MOD Single : A 23 THR OG1 : rot -54:sc= 0.554 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 169:sc= 1.23 (180deg=1.13) USER MOD Single : A 35 GLN : amide:sc= -0.903 X(o=-0.9,f=-1.1) USER MOD Single : A 38 SER OG : rot -123:sc= 0.491 USER MOD Single : A 39 SER OG : rot 55:sc= 1.23 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 163:sc= -1.21 (180deg=-2.04!) USER MOD Single : A 51 SER OG : rot 95:sc= 1.32 USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.0394 USER MOD Single : A 56 ASN : amide:sc= -0.53 K(o=-0.53,f=-14!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.979 14.888 1.882 1.00 0.00 N ATOM 2 CA LEU A 1 4.126 13.585 2.512 1.00 0.00 C ATOM 3 C LEU A 1 5.241 12.799 1.920 1.00 0.00 C ATOM 4 O LEU A 1 5.480 12.838 0.715 1.00 0.00 O ATOM 5 CB LEU A 1 2.855 12.744 2.441 1.00 0.00 C ATOM 6 CG LEU A 1 1.756 13.056 3.438 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.634 12.061 3.265 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.301 12.986 4.853 1.00 0.00 C ATOM 0 H1 LEU A 1 2.982 15.040 1.628 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.285 15.630 2.544 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.565 14.927 1.024 1.00 0.00 H new ATOM 0 HA LEU A 1 4.345 13.804 3.557 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.439 12.846 1.439 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.136 11.698 2.565 1.00 0.00 H new ATOM 0 HG LEU A 1 1.379 14.063 3.261 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -0.160 12.280 3.979 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.239 12.130 2.251 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.011 11.053 3.439 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.504 13.212 5.561 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.685 11.984 5.046 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.106 13.712 4.969 1.00 0.00 H new ATOM 22 N LYS A 2 5.962 12.156 2.776 1.00 0.00 N ATOM 23 CA LYS A 2 6.943 11.208 2.395 1.00 0.00 C ATOM 24 C LYS A 2 6.443 9.824 2.814 1.00 0.00 C ATOM 25 O LYS A 2 6.116 9.611 3.996 1.00 0.00 O ATOM 26 CB LYS A 2 8.318 11.571 2.989 1.00 0.00 C ATOM 27 CG LYS A 2 8.326 11.809 4.497 1.00 0.00 C ATOM 28 CD LYS A 2 9.706 12.214 4.981 1.00 0.00 C ATOM 29 CE LYS A 2 9.695 12.579 6.456 1.00 0.00 C ATOM 30 NZ LYS A 2 11.012 13.067 6.909 1.00 0.00 N ATOM 0 H LYS A 2 5.880 12.282 3.785 1.00 0.00 H new ATOM 0 HA LYS A 2 7.091 11.208 1.315 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.020 10.769 2.759 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.686 12.469 2.493 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.606 12.588 4.749 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.008 10.903 5.013 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.406 11.396 4.813 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.062 13.063 4.398 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.942 13.346 6.635 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.408 11.707 7.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.965 13.306 7.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 11.726 12.326 6.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 11.274 13.914 6.365 1.00 0.00 H new ATOM 44 N CYS A 3 6.342 8.914 1.879 1.00 0.00 N ATOM 45 CA CYS A 3 5.796 7.599 2.171 1.00 0.00 C ATOM 46 C CYS A 3 6.704 6.514 1.561 1.00 0.00 C ATOM 47 O CYS A 3 7.523 6.792 0.666 1.00 0.00 O ATOM 48 CB CYS A 3 4.356 7.480 1.609 1.00 0.00 C ATOM 49 SG CYS A 3 3.302 8.975 1.862 1.00 0.00 S ATOM 0 H CYS A 3 6.628 9.052 0.910 1.00 0.00 H new ATOM 0 HA CYS A 3 5.755 7.460 3.251 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.414 7.270 0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.868 6.625 2.076 1.00 0.00 H new ATOM 54 N PHE A 4 6.565 5.297 2.029 1.00 0.00 N ATOM 55 CA PHE A 4 7.382 4.190 1.570 1.00 0.00 C ATOM 56 C PHE A 4 6.830 3.656 0.274 1.00 0.00 C ATOM 57 O PHE A 4 6.013 2.745 0.277 1.00 0.00 O ATOM 58 CB PHE A 4 7.430 3.063 2.614 1.00 0.00 C ATOM 59 CG PHE A 4 7.971 3.474 3.948 1.00 0.00 C ATOM 60 CD1 PHE A 4 9.322 3.463 4.190 1.00 0.00 C ATOM 61 CD2 PHE A 4 7.126 3.868 4.957 1.00 0.00 C ATOM 62 CE1 PHE A 4 9.826 3.838 5.412 1.00 0.00 C ATOM 63 CE2 PHE A 4 7.624 4.241 6.180 1.00 0.00 C ATOM 64 CZ PHE A 4 8.976 4.227 6.408 1.00 0.00 C ATOM 0 H PHE A 4 5.881 5.042 2.741 1.00 0.00 H new ATOM 0 HA PHE A 4 8.397 4.557 1.417 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.423 2.668 2.750 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.041 2.249 2.224 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.000 3.155 3.408 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.060 3.884 4.786 1.00 0.00 H new ATOM 0 HE1 PHE A 4 10.892 3.825 5.585 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.949 4.547 6.966 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.367 4.522 7.371 1.00 0.00 H new ATOM 74 N GLN A 5 7.225 4.263 -0.821 1.00 0.00 N ATOM 75 CA GLN A 5 6.711 3.864 -2.125 1.00 0.00 C ATOM 76 C GLN A 5 7.377 2.575 -2.633 1.00 0.00 C ATOM 77 O GLN A 5 6.719 1.697 -3.167 1.00 0.00 O ATOM 78 CB GLN A 5 6.887 5.003 -3.124 1.00 0.00 C ATOM 79 CG GLN A 5 6.328 4.732 -4.513 1.00 0.00 C ATOM 80 CD GLN A 5 6.652 5.837 -5.511 1.00 0.00 C ATOM 81 OE1 GLN A 5 5.874 6.108 -6.427 1.00 0.00 O ATOM 82 NE2 GLN A 5 7.808 6.445 -5.383 1.00 0.00 N ATOM 0 H GLN A 5 7.896 5.031 -0.843 1.00 0.00 H new ATOM 0 HA GLN A 5 5.648 3.649 -2.018 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.406 5.895 -2.723 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.950 5.227 -3.214 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.729 3.788 -4.882 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.246 4.615 -4.447 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.431 6.199 -4.614 1.00 0.00 H new ATOM 0 HE22 GLN A 5 8.083 7.164 -6.053 1.00 0.00 H new ATOM 91 N HIS A 6 8.667 2.456 -2.488 1.00 0.00 N ATOM 92 CA HIS A 6 9.321 1.197 -2.854 1.00 0.00 C ATOM 93 C HIS A 6 9.749 0.462 -1.579 1.00 0.00 C ATOM 94 O HIS A 6 10.582 -0.435 -1.589 1.00 0.00 O ATOM 95 CB HIS A 6 10.505 1.437 -3.815 1.00 0.00 C ATOM 96 CG HIS A 6 11.019 0.181 -4.474 1.00 0.00 C ATOM 97 ND1 HIS A 6 12.287 -0.321 -4.298 1.00 0.00 N ATOM 98 CD2 HIS A 6 10.398 -0.669 -5.329 1.00 0.00 C ATOM 99 CE1 HIS A 6 12.402 -1.432 -5.027 1.00 0.00 C ATOM 100 NE2 HIS A 6 11.277 -1.692 -5.676 1.00 0.00 N ATOM 0 H HIS A 6 9.286 3.184 -2.131 1.00 0.00 H new ATOM 0 HA HIS A 6 8.615 0.567 -3.395 1.00 0.00 H new ATOM 0 HB2 HIS A 6 10.197 2.141 -4.588 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.320 1.906 -3.263 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.383 -0.569 -5.684 1.00 0.00 H new ATOM 0 HE1 HIS A 6 13.294 -2.039 -5.081 1.00 0.00 H new ATOM 0 HE2 HIS A 6 11.093 -2.478 -6.300 1.00 0.00 H new ATOM 108 N GLY A 7 9.160 0.846 -0.477 1.00 0.00 N ATOM 109 CA GLY A 7 9.548 0.287 0.803 1.00 0.00 C ATOM 110 C GLY A 7 10.486 1.227 1.505 1.00 0.00 C ATOM 111 O GLY A 7 10.737 1.121 2.699 1.00 0.00 O ATOM 0 H GLY A 7 8.413 1.539 -0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.665 0.114 1.417 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.029 -0.680 0.657 1.00 0.00 H new ATOM 115 N LYS A 8 11.027 2.133 0.739 1.00 0.00 N ATOM 116 CA LYS A 8 11.857 3.177 1.244 1.00 0.00 C ATOM 117 C LYS A 8 11.036 4.439 1.215 1.00 0.00 C ATOM 118 O LYS A 8 10.237 4.634 0.282 1.00 0.00 O ATOM 119 CB LYS A 8 13.124 3.335 0.396 1.00 0.00 C ATOM 120 CG LYS A 8 13.947 2.057 0.257 1.00 0.00 C ATOM 121 CD LYS A 8 14.341 1.483 1.615 1.00 0.00 C ATOM 122 CE LYS A 8 15.156 0.211 1.467 1.00 0.00 C ATOM 123 NZ LYS A 8 16.439 0.444 0.770 1.00 0.00 N ATOM 0 H LYS A 8 10.897 2.162 -0.272 1.00 0.00 H new ATOM 0 HA LYS A 8 12.186 2.948 2.258 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.842 3.682 -0.598 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.749 4.110 0.838 1.00 0.00 H new ATOM 0 HG2 LYS A 8 13.374 1.315 -0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 8 14.846 2.265 -0.324 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.917 2.223 2.170 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.443 1.275 2.198 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.352 -0.209 2.454 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.575 -0.528 0.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.046 -0.395 0.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 16.259 0.623 -0.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 16.916 1.268 1.188 1.00 0.00 H new ATOM 137 N VAL A 9 11.172 5.253 2.224 1.00 0.00 N ATOM 138 CA VAL A 9 10.404 6.469 2.310 1.00 0.00 C ATOM 139 C VAL A 9 10.923 7.532 1.354 1.00 0.00 C ATOM 140 O VAL A 9 12.061 8.009 1.458 1.00 0.00 O ATOM 141 CB VAL A 9 10.251 7.004 3.772 1.00 0.00 C ATOM 142 CG1 VAL A 9 11.581 7.190 4.470 1.00 0.00 C ATOM 143 CG2 VAL A 9 9.469 8.291 3.787 1.00 0.00 C ATOM 0 H VAL A 9 11.811 5.097 3.004 1.00 0.00 H new ATOM 0 HA VAL A 9 9.394 6.213 1.990 1.00 0.00 H new ATOM 0 HB VAL A 9 9.703 6.243 4.327 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.413 7.563 5.480 1.00 0.00 H new ATOM 0 HG12 VAL A 9 12.103 6.235 4.518 1.00 0.00 H new ATOM 0 HG13 VAL A 9 12.186 7.907 3.915 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.374 8.647 4.813 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.989 9.040 3.190 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.477 8.119 3.369 1.00 0.00 H new ATOM 153 N VAL A 10 10.098 7.863 0.412 1.00 0.00 N ATOM 154 CA VAL A 10 10.417 8.824 -0.595 1.00 0.00 C ATOM 155 C VAL A 10 9.424 9.955 -0.525 1.00 0.00 C ATOM 156 O VAL A 10 8.295 9.769 -0.052 1.00 0.00 O ATOM 157 CB VAL A 10 10.410 8.209 -2.022 1.00 0.00 C ATOM 158 CG1 VAL A 10 11.406 7.069 -2.123 1.00 0.00 C ATOM 159 CG2 VAL A 10 9.017 7.736 -2.416 1.00 0.00 C ATOM 0 H VAL A 10 9.164 7.464 0.320 1.00 0.00 H new ATOM 0 HA VAL A 10 11.427 9.186 -0.405 1.00 0.00 H new ATOM 0 HB VAL A 10 10.708 8.992 -2.719 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.383 6.654 -3.131 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.407 7.441 -1.906 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.144 6.292 -1.405 1.00 0.00 H new ATOM 0 HG21 VAL A 10 9.047 7.311 -3.419 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.677 6.977 -1.711 1.00 0.00 H new ATOM 0 HG23 VAL A 10 8.328 8.580 -2.400 1.00 0.00 H new ATOM 169 N THR A 11 9.839 11.105 -0.930 1.00 0.00 N ATOM 170 CA THR A 11 8.983 12.239 -0.958 1.00 0.00 C ATOM 171 C THR A 11 7.959 12.082 -2.090 1.00 0.00 C ATOM 172 O THR A 11 8.318 11.947 -3.275 1.00 0.00 O ATOM 173 CB THR A 11 9.812 13.526 -1.154 1.00 0.00 C ATOM 174 OG1 THR A 11 10.810 13.612 -0.111 1.00 0.00 O ATOM 175 CG2 THR A 11 8.922 14.756 -1.101 1.00 0.00 C ATOM 0 H THR A 11 10.789 11.286 -1.254 1.00 0.00 H new ATOM 0 HA THR A 11 8.453 12.314 -0.009 1.00 0.00 H new ATOM 0 HB THR A 11 10.291 13.487 -2.132 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.340 14.427 -0.232 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.529 15.651 -1.242 1.00 0.00 H new ATOM 0 HG22 THR A 11 8.173 14.698 -1.891 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.424 14.804 -0.132 1.00 0.00 H new ATOM 183 N CYS A 12 6.714 12.038 -1.716 1.00 0.00 N ATOM 184 CA CYS A 12 5.632 11.933 -2.647 1.00 0.00 C ATOM 185 C CYS A 12 5.390 13.311 -3.221 1.00 0.00 C ATOM 186 O CYS A 12 5.779 14.313 -2.596 1.00 0.00 O ATOM 187 CB CYS A 12 4.405 11.437 -1.905 1.00 0.00 C ATOM 188 SG CYS A 12 4.744 9.977 -0.869 1.00 0.00 S ATOM 0 H CYS A 12 6.419 12.075 -0.740 1.00 0.00 H new ATOM 0 HA CYS A 12 5.858 11.235 -3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.017 12.239 -1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.625 11.191 -2.626 1.00 0.00 H new ATOM 193 N HIS A 13 4.790 13.395 -4.390 1.00 0.00 N ATOM 194 CA HIS A 13 4.558 14.692 -5.004 1.00 0.00 C ATOM 195 C HIS A 13 3.520 15.455 -4.174 1.00 0.00 C ATOM 196 O HIS A 13 2.790 14.849 -3.389 1.00 0.00 O ATOM 197 CB HIS A 13 4.099 14.526 -6.462 1.00 0.00 C ATOM 198 CG HIS A 13 4.210 15.775 -7.288 1.00 0.00 C ATOM 199 ND1 HIS A 13 3.144 16.452 -7.837 1.00 0.00 N ATOM 200 CD2 HIS A 13 5.312 16.456 -7.669 1.00 0.00 C ATOM 201 CE1 HIS A 13 3.618 17.491 -8.514 1.00 0.00 C ATOM 202 NE2 HIS A 13 4.933 17.543 -8.448 1.00 0.00 N ATOM 0 H HIS A 13 4.457 12.596 -4.930 1.00 0.00 H new ATOM 0 HA HIS A 13 5.486 15.263 -5.022 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.692 13.740 -6.930 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.062 14.190 -6.469 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.161 16.199 -7.740 1.00 0.00 H new ATOM 0 HD2 HIS A 13 6.328 16.197 -7.409 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.005 18.201 -9.049 1.00 0.00 H new ATOM 210 N ARG A 14 3.456 16.759 -4.342 1.00 0.00 N ATOM 211 CA ARG A 14 2.547 17.621 -3.553 1.00 0.00 C ATOM 212 C ARG A 14 1.057 17.336 -3.802 1.00 0.00 C ATOM 213 O ARG A 14 0.191 17.910 -3.145 1.00 0.00 O ATOM 214 CB ARG A 14 2.847 19.101 -3.778 1.00 0.00 C ATOM 215 CG ARG A 14 2.746 19.542 -5.223 1.00 0.00 C ATOM 216 CD ARG A 14 2.996 21.031 -5.370 1.00 0.00 C ATOM 217 NE ARG A 14 4.324 21.440 -4.897 1.00 0.00 N ATOM 218 CZ ARG A 14 4.918 22.601 -5.208 1.00 0.00 C ATOM 219 NH1 ARG A 14 4.289 23.486 -5.980 1.00 0.00 N ATOM 220 NH2 ARG A 14 6.131 22.878 -4.736 1.00 0.00 N ATOM 0 H ARG A 14 4.022 17.267 -5.021 1.00 0.00 H new ATOM 0 HA ARG A 14 2.744 17.371 -2.510 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.157 19.695 -3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.851 19.316 -3.414 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.468 18.990 -5.824 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.757 19.298 -5.610 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.888 21.310 -6.418 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.234 21.578 -4.814 1.00 0.00 H new ATOM 0 HE ARG A 14 4.830 20.796 -4.289 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.355 23.280 -6.335 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.741 24.369 -6.216 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.611 22.206 -4.136 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.581 23.762 -4.974 1.00 0.00 H new ATOM 234 N ASP A 15 0.765 16.482 -4.753 1.00 0.00 N ATOM 235 CA ASP A 15 -0.611 16.072 -5.002 1.00 0.00 C ATOM 236 C ASP A 15 -0.981 15.003 -4.022 1.00 0.00 C ATOM 237 O ASP A 15 -2.127 14.905 -3.574 1.00 0.00 O ATOM 238 CB ASP A 15 -0.781 15.500 -6.412 1.00 0.00 C ATOM 239 CG ASP A 15 -0.601 16.510 -7.491 1.00 0.00 C ATOM 240 OD1 ASP A 15 -1.563 17.228 -7.812 1.00 0.00 O ATOM 241 OD2 ASP A 15 0.502 16.613 -8.047 1.00 0.00 O ATOM 0 H ASP A 15 1.455 16.054 -5.370 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.249 16.950 -4.898 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.062 14.694 -6.557 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.775 15.061 -6.499 1.00 0.00 H new ATOM 246 N MET A 16 0.010 14.239 -3.653 1.00 0.00 N ATOM 247 CA MET A 16 -0.142 13.092 -2.816 1.00 0.00 C ATOM 248 C MET A 16 -0.439 13.473 -1.399 1.00 0.00 C ATOM 249 O MET A 16 0.428 13.897 -0.649 1.00 0.00 O ATOM 250 CB MET A 16 1.058 12.160 -2.939 1.00 0.00 C ATOM 251 CG MET A 16 1.110 11.426 -4.255 1.00 0.00 C ATOM 252 SD MET A 16 1.330 12.468 -5.691 1.00 0.00 S ATOM 253 CE MET A 16 1.168 11.227 -6.946 1.00 0.00 C ATOM 0 H MET A 16 0.975 14.407 -3.938 1.00 0.00 H new ATOM 0 HA MET A 16 -1.011 12.534 -3.166 1.00 0.00 H new ATOM 0 HB2 MET A 16 1.973 12.739 -2.818 1.00 0.00 H new ATOM 0 HB3 MET A 16 1.030 11.434 -2.127 1.00 0.00 H new ATOM 0 HG2 MET A 16 1.926 10.704 -4.220 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.187 10.858 -4.374 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.277 11.687 -7.928 1.00 0.00 H new ATOM 0 HE2 MET A 16 1.941 10.471 -6.812 1.00 0.00 H new ATOM 0 HE3 MET A 16 0.186 10.760 -6.871 1.00 0.00 H new ATOM 263 N LYS A 17 -1.686 13.350 -1.073 1.00 0.00 N ATOM 264 CA LYS A 17 -2.226 13.726 0.199 1.00 0.00 C ATOM 265 C LYS A 17 -2.285 12.509 1.118 1.00 0.00 C ATOM 266 O LYS A 17 -2.411 12.635 2.338 1.00 0.00 O ATOM 267 CB LYS A 17 -3.634 14.285 -0.055 1.00 0.00 C ATOM 268 CG LYS A 17 -4.360 14.830 1.155 1.00 0.00 C ATOM 269 CD LYS A 17 -5.700 15.418 0.746 1.00 0.00 C ATOM 270 CE LYS A 17 -6.505 15.894 1.942 1.00 0.00 C ATOM 271 NZ LYS A 17 -5.783 16.900 2.739 1.00 0.00 N ATOM 0 H LYS A 17 -2.386 12.970 -1.710 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.603 14.476 0.686 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.559 15.080 -0.797 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.243 13.495 -0.494 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.512 14.035 1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.752 15.595 1.638 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.536 16.253 0.065 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.272 14.668 0.200 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.449 16.317 1.597 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.750 15.041 2.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.424 17.305 3.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.976 16.451 3.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.438 17.656 2.114 1.00 0.00 H new ATOM 285 N PHE A 18 -2.190 11.332 0.532 1.00 0.00 N ATOM 286 CA PHE A 18 -2.291 10.106 1.289 1.00 0.00 C ATOM 287 C PHE A 18 -1.212 9.131 0.874 1.00 0.00 C ATOM 288 O PHE A 18 -0.791 9.104 -0.292 1.00 0.00 O ATOM 289 CB PHE A 18 -3.659 9.432 1.057 1.00 0.00 C ATOM 290 CG PHE A 18 -4.860 10.258 1.426 1.00 0.00 C ATOM 291 CD1 PHE A 18 -5.451 11.096 0.494 1.00 0.00 C ATOM 292 CD2 PHE A 18 -5.404 10.191 2.697 1.00 0.00 C ATOM 293 CE1 PHE A 18 -6.553 11.848 0.818 1.00 0.00 C ATOM 294 CE2 PHE A 18 -6.514 10.942 3.029 1.00 0.00 C ATOM 295 CZ PHE A 18 -7.090 11.774 2.088 1.00 0.00 C ATOM 0 H PHE A 18 -2.043 11.201 -0.469 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.176 10.364 2.342 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.736 9.160 0.004 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.689 8.504 1.628 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.039 11.159 -0.502 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.955 9.544 3.437 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.000 12.497 0.080 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.932 10.879 4.023 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.957 12.364 2.345 1.00 0.00 H new ATOM 305 N CYS A 19 -0.776 8.351 1.798 1.00 0.00 N ATOM 306 CA CYS A 19 0.089 7.250 1.521 1.00 0.00 C ATOM 307 C CYS A 19 -0.843 6.057 1.468 1.00 0.00 C ATOM 308 O CYS A 19 -1.771 5.972 2.292 1.00 0.00 O ATOM 309 CB CYS A 19 1.082 7.022 2.666 1.00 0.00 C ATOM 310 SG CYS A 19 1.956 8.500 3.291 1.00 0.00 S ATOM 0 H CYS A 19 -1.011 8.458 2.785 1.00 0.00 H new ATOM 0 HA CYS A 19 0.665 7.416 0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.545 6.566 3.498 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.827 6.300 2.333 1.00 0.00 H new ATOM 315 N TYR A 20 -0.673 5.168 0.541 1.00 0.00 N ATOM 316 CA TYR A 20 -1.571 4.051 0.492 1.00 0.00 C ATOM 317 C TYR A 20 -0.858 2.752 0.737 1.00 0.00 C ATOM 318 O TYR A 20 0.299 2.560 0.329 1.00 0.00 O ATOM 319 CB TYR A 20 -2.432 4.005 -0.793 1.00 0.00 C ATOM 320 CG TYR A 20 -1.686 3.788 -2.091 1.00 0.00 C ATOM 321 CD1 TYR A 20 -1.203 4.851 -2.810 1.00 0.00 C ATOM 322 CD2 TYR A 20 -1.484 2.514 -2.598 1.00 0.00 C ATOM 323 CE1 TYR A 20 -0.537 4.664 -3.996 1.00 0.00 C ATOM 324 CE2 TYR A 20 -0.817 2.318 -3.780 1.00 0.00 C ATOM 325 CZ TYR A 20 -0.346 3.401 -4.476 1.00 0.00 C ATOM 326 OH TYR A 20 0.333 3.222 -5.644 1.00 0.00 O ATOM 0 H TYR A 20 0.055 5.187 -0.173 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.275 4.201 1.311 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.168 3.208 -0.684 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.985 4.941 -0.868 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.349 5.854 -2.437 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.859 1.660 -2.052 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.165 5.515 -4.548 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.664 1.319 -4.159 1.00 0.00 H new ATOM 0 HH TYR A 20 0.385 2.265 -5.849 1.00 0.00 H new ATOM 336 N HIS A 21 -1.529 1.899 1.421 1.00 0.00 N ATOM 337 CA HIS A 21 -1.074 0.599 1.741 1.00 0.00 C ATOM 338 C HIS A 21 -1.991 -0.385 1.050 1.00 0.00 C ATOM 339 O HIS A 21 -3.197 -0.364 1.254 1.00 0.00 O ATOM 340 CB HIS A 21 -1.107 0.403 3.264 1.00 0.00 C ATOM 341 CG HIS A 21 -0.710 -0.962 3.701 1.00 0.00 C ATOM 342 ND1 HIS A 21 -1.578 -1.876 4.246 1.00 0.00 N ATOM 343 CD2 HIS A 21 0.484 -1.567 3.638 1.00 0.00 C ATOM 344 CE1 HIS A 21 -0.903 -2.989 4.489 1.00 0.00 C ATOM 345 NE2 HIS A 21 0.368 -2.857 4.135 1.00 0.00 N ATOM 0 H HIS A 21 -2.458 2.101 1.791 1.00 0.00 H new ATOM 0 HA HIS A 21 -0.047 0.447 1.408 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.443 1.131 3.729 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -2.113 0.612 3.626 1.00 0.00 H new ATOM 0 HD2 HIS A 21 1.392 -1.121 3.260 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -1.330 -3.884 4.918 1.00 0.00 H new ATOM 0 HE2 HIS A 21 1.106 -3.557 4.212 1.00 0.00 H new ATOM 353 N ASN A 22 -1.432 -1.224 0.239 1.00 0.00 N ATOM 354 CA ASN A 22 -2.219 -2.159 -0.506 1.00 0.00 C ATOM 355 C ASN A 22 -1.929 -3.553 -0.026 1.00 0.00 C ATOM 356 O ASN A 22 -0.763 -3.961 0.032 1.00 0.00 O ATOM 357 CB ASN A 22 -1.928 -2.037 -1.999 1.00 0.00 C ATOM 358 CG ASN A 22 -2.852 -2.898 -2.821 1.00 0.00 C ATOM 359 OD1 ASN A 22 -2.559 -4.048 -3.111 1.00 0.00 O ATOM 360 ND2 ASN A 22 -3.955 -2.335 -3.205 1.00 0.00 N ATOM 0 H ASN A 22 -0.427 -1.283 0.073 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.275 -1.939 -0.349 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.032 -0.996 -2.306 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.895 -2.325 -2.193 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.622 -2.856 -3.775 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.156 -1.371 -2.937 1.00 0.00 H new ATOM 367 N THR A 23 -2.963 -4.260 0.334 1.00 0.00 N ATOM 368 CA THR A 23 -2.837 -5.604 0.822 1.00 0.00 C ATOM 369 C THR A 23 -2.985 -6.606 -0.313 1.00 0.00 C ATOM 370 O THR A 23 -4.059 -7.165 -0.548 1.00 0.00 O ATOM 371 CB THR A 23 -3.837 -5.896 1.967 1.00 0.00 C ATOM 372 OG1 THR A 23 -5.182 -5.524 1.583 1.00 0.00 O ATOM 373 CG2 THR A 23 -3.447 -5.130 3.202 1.00 0.00 C ATOM 0 H THR A 23 -3.923 -3.918 0.297 1.00 0.00 H new ATOM 0 HA THR A 23 -1.836 -5.711 1.239 1.00 0.00 H new ATOM 0 HB THR A 23 -3.810 -6.966 2.173 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.190 -4.592 1.281 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.157 -5.343 4.001 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.447 -5.430 3.516 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.454 -4.062 2.985 1.00 0.00 H new ATOM 381 N GLY A 24 -1.924 -6.776 -1.041 1.00 0.00 N ATOM 382 CA GLY A 24 -1.935 -7.649 -2.176 1.00 0.00 C ATOM 383 C GLY A 24 -1.990 -9.099 -1.792 1.00 0.00 C ATOM 384 O GLY A 24 -1.226 -9.554 -0.920 1.00 0.00 O ATOM 0 H GLY A 24 -1.030 -6.316 -0.867 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.794 -7.411 -2.804 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.042 -7.470 -2.775 1.00 0.00 H new ATOM 388 N MET A 25 -2.898 -9.804 -2.435 1.00 0.00 N ATOM 389 CA MET A 25 -3.150 -11.220 -2.220 1.00 0.00 C ATOM 390 C MET A 25 -1.879 -12.055 -2.405 1.00 0.00 C ATOM 391 O MET A 25 -0.966 -11.666 -3.152 1.00 0.00 O ATOM 392 CB MET A 25 -4.244 -11.734 -3.191 1.00 0.00 C ATOM 393 CG MET A 25 -5.602 -11.037 -3.090 1.00 0.00 C ATOM 394 SD MET A 25 -5.580 -9.319 -3.672 1.00 0.00 S ATOM 395 CE MET A 25 -7.286 -8.860 -3.378 1.00 0.00 C ATOM 0 H MET A 25 -3.503 -9.396 -3.147 1.00 0.00 H new ATOM 0 HA MET A 25 -3.492 -11.332 -1.191 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.877 -11.628 -4.212 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.389 -12.800 -3.014 1.00 0.00 H new ATOM 0 HG2 MET A 25 -6.334 -11.599 -3.670 1.00 0.00 H new ATOM 0 HG3 MET A 25 -5.935 -11.056 -2.052 1.00 0.00 H new ATOM 0 HE1 MET A 25 -7.442 -7.826 -3.684 1.00 0.00 H new ATOM 0 HE2 MET A 25 -7.943 -9.512 -3.954 1.00 0.00 H new ATOM 0 HE3 MET A 25 -7.513 -8.963 -2.317 1.00 0.00 H new ATOM 405 N PRO A 26 -1.787 -13.194 -1.713 1.00 0.00 N ATOM 406 CA PRO A 26 -0.648 -14.083 -1.829 1.00 0.00 C ATOM 407 C PRO A 26 -0.694 -14.918 -3.111 1.00 0.00 C ATOM 408 O PRO A 26 -1.574 -15.791 -3.296 1.00 0.00 O ATOM 409 CB PRO A 26 -0.779 -14.978 -0.600 1.00 0.00 C ATOM 410 CG PRO A 26 -2.244 -15.053 -0.370 1.00 0.00 C ATOM 411 CD PRO A 26 -2.778 -13.700 -0.732 1.00 0.00 C ATOM 0 HA PRO A 26 0.296 -13.540 -1.879 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.351 -15.965 -0.776 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.260 -14.555 0.260 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.698 -15.831 -0.984 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.466 -15.297 0.669 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.776 -13.764 -1.165 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.850 -13.049 0.140 1.00 0.00 H new ATOM 419 N PHE A 27 0.198 -14.622 -3.996 1.00 0.00 N ATOM 420 CA PHE A 27 0.364 -15.366 -5.203 1.00 0.00 C ATOM 421 C PHE A 27 1.718 -16.013 -5.136 1.00 0.00 C ATOM 422 O PHE A 27 2.657 -15.432 -4.566 1.00 0.00 O ATOM 423 CB PHE A 27 0.279 -14.464 -6.434 1.00 0.00 C ATOM 424 CG PHE A 27 -1.035 -13.763 -6.619 1.00 0.00 C ATOM 425 CD1 PHE A 27 -2.100 -14.410 -7.213 1.00 0.00 C ATOM 426 CD2 PHE A 27 -1.193 -12.449 -6.219 1.00 0.00 C ATOM 427 CE1 PHE A 27 -3.301 -13.758 -7.403 1.00 0.00 C ATOM 428 CE2 PHE A 27 -2.390 -11.793 -6.401 1.00 0.00 C ATOM 429 CZ PHE A 27 -3.446 -12.447 -6.997 1.00 0.00 C ATOM 0 H PHE A 27 0.846 -13.840 -3.900 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.430 -16.107 -5.295 1.00 0.00 H new ATOM 0 HB2 PHE A 27 1.068 -13.714 -6.371 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.481 -15.065 -7.321 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.992 -15.436 -7.532 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.366 -11.930 -5.757 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.128 -14.274 -7.869 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.501 -10.769 -6.077 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.385 -11.935 -7.146 1.00 0.00 H new ATOM 439 N ARG A 28 1.829 -17.208 -5.656 1.00 0.00 N ATOM 440 CA ARG A 28 3.081 -17.927 -5.620 1.00 0.00 C ATOM 441 C ARG A 28 4.149 -17.173 -6.391 1.00 0.00 C ATOM 442 O ARG A 28 4.062 -17.026 -7.616 1.00 0.00 O ATOM 443 CB ARG A 28 2.927 -19.350 -6.153 1.00 0.00 C ATOM 444 CG ARG A 28 1.902 -20.190 -5.402 1.00 0.00 C ATOM 445 CD ARG A 28 2.212 -20.271 -3.918 1.00 0.00 C ATOM 446 NE ARG A 28 1.228 -21.084 -3.204 1.00 0.00 N ATOM 447 CZ ARG A 28 0.790 -20.849 -1.961 1.00 0.00 C ATOM 448 NH1 ARG A 28 1.200 -19.768 -1.297 1.00 0.00 N ATOM 449 NH2 ARG A 28 -0.077 -21.681 -1.397 1.00 0.00 N ATOM 0 H ARG A 28 1.065 -17.707 -6.112 1.00 0.00 H new ATOM 0 HA ARG A 28 3.393 -18.001 -4.578 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.642 -19.304 -7.204 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.894 -19.850 -6.107 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.909 -19.762 -5.542 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.878 -21.195 -5.823 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.206 -20.695 -3.776 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.231 -19.267 -3.495 1.00 0.00 H new ATOM 0 HE ARG A 28 0.845 -21.894 -3.692 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.850 -19.116 -1.736 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.864 -19.593 -0.350 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.408 -22.498 -1.911 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.412 -21.504 -0.450 1.00 0.00 H new ATOM 463 N ASN A 29 5.110 -16.643 -5.637 1.00 0.00 N ATOM 464 CA ASN A 29 6.253 -15.882 -6.145 1.00 0.00 C ATOM 465 C ASN A 29 5.846 -14.508 -6.624 1.00 0.00 C ATOM 466 O ASN A 29 6.583 -13.849 -7.373 1.00 0.00 O ATOM 467 CB ASN A 29 7.031 -16.636 -7.225 1.00 0.00 C ATOM 468 CG ASN A 29 7.663 -17.902 -6.711 1.00 0.00 C ATOM 469 OD1 ASN A 29 7.062 -18.965 -6.763 1.00 0.00 O ATOM 470 ND2 ASN A 29 8.860 -17.802 -6.199 1.00 0.00 N ATOM 0 H ASN A 29 5.116 -16.734 -4.621 1.00 0.00 H new ATOM 0 HA ASN A 29 6.930 -15.753 -5.300 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.359 -16.879 -8.048 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.807 -15.986 -7.629 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.325 -18.629 -5.825 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.330 -16.897 -6.173 1.00 0.00 H new ATOM 477 N LEU A 30 4.697 -14.053 -6.178 1.00 0.00 N ATOM 478 CA LEU A 30 4.244 -12.737 -6.497 1.00 0.00 C ATOM 479 C LEU A 30 3.498 -12.170 -5.311 1.00 0.00 C ATOM 480 O LEU A 30 2.317 -12.443 -5.093 1.00 0.00 O ATOM 481 CB LEU A 30 3.412 -12.708 -7.815 1.00 0.00 C ATOM 482 CG LEU A 30 3.066 -11.313 -8.423 1.00 0.00 C ATOM 483 CD1 LEU A 30 2.657 -11.476 -9.865 1.00 0.00 C ATOM 484 CD2 LEU A 30 1.930 -10.617 -7.676 1.00 0.00 C ATOM 0 H LEU A 30 4.060 -14.589 -5.588 1.00 0.00 H new ATOM 0 HA LEU A 30 5.104 -12.097 -6.694 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.957 -13.277 -8.568 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.476 -13.236 -7.633 1.00 0.00 H new ATOM 0 HG LEU A 30 3.961 -10.697 -8.335 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.416 -10.500 -10.287 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.477 -11.922 -10.428 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.782 -12.123 -9.924 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.729 -9.651 -8.139 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.033 -11.235 -7.720 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.217 -10.468 -6.635 1.00 0.00 H new ATOM 496 N LYS A 31 4.210 -11.460 -4.503 1.00 0.00 N ATOM 497 CA LYS A 31 3.617 -10.773 -3.410 1.00 0.00 C ATOM 498 C LYS A 31 3.305 -9.378 -3.873 1.00 0.00 C ATOM 499 O LYS A 31 4.212 -8.565 -4.109 1.00 0.00 O ATOM 500 CB LYS A 31 4.529 -10.771 -2.169 1.00 0.00 C ATOM 501 CG LYS A 31 4.014 -9.914 -1.006 1.00 0.00 C ATOM 502 CD LYS A 31 2.617 -10.323 -0.540 1.00 0.00 C ATOM 503 CE LYS A 31 2.117 -9.377 0.538 1.00 0.00 C ATOM 504 NZ LYS A 31 0.765 -9.712 1.007 1.00 0.00 N ATOM 0 H LYS A 31 5.220 -11.340 -4.583 1.00 0.00 H new ATOM 0 HA LYS A 31 2.704 -11.281 -3.101 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.652 -11.797 -1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.516 -10.412 -2.459 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.708 -9.991 -0.169 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.998 -8.868 -1.311 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.929 -10.316 -1.385 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.640 -11.343 -0.155 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.806 -9.399 1.383 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.120 -8.358 0.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.547 -9.160 1.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.074 -9.487 0.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.716 -10.727 1.229 1.00 0.00 H new ATOM 518 N LEU A 32 2.047 -9.124 -4.069 1.00 0.00 N ATOM 519 CA LEU A 32 1.613 -7.855 -4.550 1.00 0.00 C ATOM 520 C LEU A 32 1.647 -6.823 -3.437 1.00 0.00 C ATOM 521 O LEU A 32 0.879 -6.869 -2.491 1.00 0.00 O ATOM 522 CB LEU A 32 0.212 -7.965 -5.168 1.00 0.00 C ATOM 523 CG LEU A 32 -0.410 -6.663 -5.693 1.00 0.00 C ATOM 524 CD1 LEU A 32 0.403 -6.093 -6.844 1.00 0.00 C ATOM 525 CD2 LEU A 32 -1.851 -6.894 -6.114 1.00 0.00 C ATOM 0 H LEU A 32 1.295 -9.792 -3.899 1.00 0.00 H new ATOM 0 HA LEU A 32 2.298 -7.525 -5.331 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.258 -8.678 -5.992 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.459 -8.386 -4.419 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.400 -5.933 -4.884 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.061 -5.171 -7.196 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.417 -5.882 -6.504 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.437 -6.816 -7.659 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.276 -5.961 -6.483 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.884 -7.645 -6.903 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.429 -7.242 -5.258 1.00 0.00 H new ATOM 537 N ILE A 33 2.603 -5.973 -3.515 1.00 0.00 N ATOM 538 CA ILE A 33 2.721 -4.859 -2.636 1.00 0.00 C ATOM 539 C ILE A 33 2.792 -3.606 -3.448 1.00 0.00 C ATOM 540 O ILE A 33 3.733 -3.411 -4.226 1.00 0.00 O ATOM 541 CB ILE A 33 3.933 -4.987 -1.647 1.00 0.00 C ATOM 542 CG1 ILE A 33 3.592 -5.949 -0.502 1.00 0.00 C ATOM 543 CG2 ILE A 33 4.383 -3.634 -1.092 1.00 0.00 C ATOM 544 CD1 ILE A 33 2.412 -5.488 0.354 1.00 0.00 C ATOM 0 H ILE A 33 3.348 -6.030 -4.209 1.00 0.00 H new ATOM 0 HA ILE A 33 1.837 -4.828 -1.999 1.00 0.00 H new ATOM 0 HB ILE A 33 4.769 -5.391 -2.219 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.366 -6.931 -0.918 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.468 -6.067 0.135 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.224 -3.780 -0.414 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.689 -2.987 -1.914 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.558 -3.170 -0.552 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.228 -6.217 1.143 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.642 -4.520 0.800 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.523 -5.398 -0.270 1.00 0.00 H new ATOM 556 N LEU A 34 1.780 -2.786 -3.345 1.00 0.00 N ATOM 557 CA LEU A 34 1.826 -1.542 -4.038 1.00 0.00 C ATOM 558 C LEU A 34 2.523 -0.526 -3.178 1.00 0.00 C ATOM 559 O LEU A 34 3.644 -0.158 -3.479 1.00 0.00 O ATOM 560 CB LEU A 34 0.448 -1.058 -4.505 1.00 0.00 C ATOM 561 CG LEU A 34 -0.269 -1.946 -5.537 1.00 0.00 C ATOM 562 CD1 LEU A 34 -1.612 -1.347 -5.912 1.00 0.00 C ATOM 563 CD2 LEU A 34 0.590 -2.134 -6.785 1.00 0.00 C ATOM 0 H LEU A 34 0.935 -2.957 -2.799 1.00 0.00 H new ATOM 0 HA LEU A 34 2.395 -1.687 -4.956 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.196 -0.961 -3.631 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.561 -0.061 -4.930 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.434 -2.923 -5.083 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.105 -1.988 -6.643 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.235 -1.265 -5.022 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.461 -0.357 -6.341 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.061 -2.765 -7.499 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.791 -1.163 -7.238 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.532 -2.608 -6.510 1.00 0.00 H new ATOM 575 N GLN A 35 1.880 -0.179 -2.045 1.00 0.00 N ATOM 576 CA GLN A 35 2.382 0.814 -1.066 1.00 0.00 C ATOM 577 C GLN A 35 3.009 2.041 -1.715 1.00 0.00 C ATOM 578 O GLN A 35 4.188 2.065 -1.977 1.00 0.00 O ATOM 579 CB GLN A 35 3.350 0.191 -0.065 1.00 0.00 C ATOM 580 CG GLN A 35 2.724 -0.818 0.869 1.00 0.00 C ATOM 581 CD GLN A 35 3.736 -1.453 1.813 1.00 0.00 C ATOM 582 OE1 GLN A 35 3.577 -2.600 2.226 1.00 0.00 O ATOM 583 NE2 GLN A 35 4.761 -0.728 2.168 1.00 0.00 N ATOM 0 H GLN A 35 0.983 -0.585 -1.778 1.00 0.00 H new ATOM 0 HA GLN A 35 1.498 1.155 -0.528 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.158 -0.293 -0.614 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.800 0.986 0.529 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.944 -0.330 1.454 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.241 -1.599 0.282 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.864 0.221 1.807 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.459 -1.110 2.806 1.00 0.00 H new ATOM 592 N GLY A 36 2.229 3.036 -1.961 1.00 0.00 N ATOM 593 CA GLY A 36 2.755 4.190 -2.618 1.00 0.00 C ATOM 594 C GLY A 36 2.138 5.440 -2.111 1.00 0.00 C ATOM 595 O GLY A 36 1.623 5.475 -0.988 1.00 0.00 O ATOM 0 H GLY A 36 1.238 3.079 -1.723 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.834 4.232 -2.471 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.582 4.108 -3.691 1.00 0.00 H new ATOM 599 N CYS A 37 2.142 6.443 -2.922 1.00 0.00 N ATOM 600 CA CYS A 37 1.587 7.712 -2.560 1.00 0.00 C ATOM 601 C CYS A 37 0.403 8.006 -3.488 1.00 0.00 C ATOM 602 O CYS A 37 0.467 7.711 -4.688 1.00 0.00 O ATOM 603 CB CYS A 37 2.655 8.785 -2.726 1.00 0.00 C ATOM 604 SG CYS A 37 4.283 8.372 -2.017 1.00 0.00 S ATOM 0 H CYS A 37 2.533 6.410 -3.864 1.00 0.00 H new ATOM 0 HA CYS A 37 1.248 7.701 -1.524 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.780 8.989 -3.789 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.298 9.706 -2.264 1.00 0.00 H new ATOM 609 N SER A 38 -0.678 8.521 -2.951 1.00 0.00 N ATOM 610 CA SER A 38 -1.844 8.840 -3.753 1.00 0.00 C ATOM 611 C SER A 38 -2.382 10.228 -3.391 1.00 0.00 C ATOM 612 O SER A 38 -2.165 10.726 -2.286 1.00 0.00 O ATOM 613 CB SER A 38 -2.931 7.759 -3.578 1.00 0.00 C ATOM 614 OG SER A 38 -4.068 7.998 -4.407 1.00 0.00 O ATOM 0 H SER A 38 -0.778 8.730 -1.958 1.00 0.00 H new ATOM 0 HA SER A 38 -1.551 8.857 -4.803 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.510 6.782 -3.814 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.245 7.727 -2.535 1.00 0.00 H new ATOM 0 HG SER A 38 -4.872 8.060 -3.850 1.00 0.00 H new ATOM 620 N SER A 39 -3.060 10.847 -4.323 1.00 0.00 N ATOM 621 CA SER A 39 -3.648 12.149 -4.135 1.00 0.00 C ATOM 622 C SER A 39 -5.056 11.992 -3.536 1.00 0.00 C ATOM 623 O SER A 39 -5.647 12.950 -3.019 1.00 0.00 O ATOM 624 CB SER A 39 -3.686 12.885 -5.502 1.00 0.00 C ATOM 625 OG SER A 39 -4.062 14.251 -5.370 1.00 0.00 O ATOM 0 H SER A 39 -3.222 10.454 -5.250 1.00 0.00 H new ATOM 0 HA SER A 39 -3.054 12.743 -3.441 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.704 12.825 -5.972 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.388 12.380 -6.165 1.00 0.00 H new ATOM 0 HG SER A 39 -3.463 14.695 -4.734 1.00 0.00 H new ATOM 631 N SER A 40 -5.556 10.776 -3.555 1.00 0.00 N ATOM 632 CA SER A 40 -6.876 10.490 -3.083 1.00 0.00 C ATOM 633 C SER A 40 -6.857 9.246 -2.186 1.00 0.00 C ATOM 634 O SER A 40 -5.861 8.510 -2.146 1.00 0.00 O ATOM 635 CB SER A 40 -7.799 10.288 -4.291 1.00 0.00 C ATOM 636 OG SER A 40 -7.783 11.435 -5.144 1.00 0.00 O ATOM 0 H SER A 40 -5.050 9.961 -3.901 1.00 0.00 H new ATOM 0 HA SER A 40 -7.249 11.322 -2.486 1.00 0.00 H new ATOM 0 HB2 SER A 40 -7.483 9.409 -4.852 1.00 0.00 H new ATOM 0 HB3 SER A 40 -8.816 10.099 -3.949 1.00 0.00 H new ATOM 0 HG SER A 40 -8.377 11.283 -5.908 1.00 0.00 H new ATOM 642 N CYS A 41 -7.915 9.030 -1.454 1.00 0.00 N ATOM 643 CA CYS A 41 -8.016 7.871 -0.615 1.00 0.00 C ATOM 644 C CYS A 41 -8.992 6.874 -1.188 1.00 0.00 C ATOM 645 O CYS A 41 -10.178 7.178 -1.357 1.00 0.00 O ATOM 646 CB CYS A 41 -8.431 8.228 0.816 1.00 0.00 C ATOM 647 SG CYS A 41 -8.781 6.755 1.850 1.00 0.00 S ATOM 0 H CYS A 41 -8.726 9.648 -1.423 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.022 7.425 -0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.638 8.813 1.283 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -9.318 8.861 0.784 1.00 0.00 H new ATOM 652 N SER A 42 -8.493 5.714 -1.524 1.00 0.00 N ATOM 653 CA SER A 42 -9.327 4.640 -1.948 1.00 0.00 C ATOM 654 C SER A 42 -9.852 3.980 -0.696 1.00 0.00 C ATOM 655 O SER A 42 -9.079 3.452 0.118 1.00 0.00 O ATOM 656 CB SER A 42 -8.536 3.649 -2.809 1.00 0.00 C ATOM 657 OG SER A 42 -9.331 2.550 -3.232 1.00 0.00 O ATOM 0 H SER A 42 -7.497 5.495 -1.509 1.00 0.00 H new ATOM 0 HA SER A 42 -10.150 5.000 -2.565 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.140 4.166 -3.683 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.681 3.280 -2.242 1.00 0.00 H new ATOM 0 HG SER A 42 -8.788 1.945 -3.779 1.00 0.00 H new ATOM 663 N GLU A 43 -11.130 4.019 -0.528 1.00 0.00 N ATOM 664 CA GLU A 43 -11.756 3.513 0.659 1.00 0.00 C ATOM 665 C GLU A 43 -12.218 2.078 0.479 1.00 0.00 C ATOM 666 O GLU A 43 -13.409 1.735 0.581 1.00 0.00 O ATOM 667 CB GLU A 43 -12.853 4.455 1.155 1.00 0.00 C ATOM 668 CG GLU A 43 -13.891 4.812 0.118 1.00 0.00 C ATOM 669 CD GLU A 43 -14.832 5.857 0.619 1.00 0.00 C ATOM 670 OE1 GLU A 43 -15.828 5.514 1.291 1.00 0.00 O ATOM 671 OE2 GLU A 43 -14.592 7.048 0.364 1.00 0.00 O ATOM 0 H GLU A 43 -11.780 4.405 -1.213 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.009 3.483 1.452 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -13.353 3.993 2.006 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -12.389 5.373 1.517 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -13.396 5.170 -0.785 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -14.452 3.919 -0.159 1.00 0.00 H new ATOM 678 N THR A 44 -11.272 1.252 0.154 1.00 0.00 N ATOM 679 CA THR A 44 -11.499 -0.133 -0.009 1.00 0.00 C ATOM 680 C THR A 44 -10.854 -0.856 1.168 1.00 0.00 C ATOM 681 O THR A 44 -10.174 -0.220 1.997 1.00 0.00 O ATOM 682 CB THR A 44 -10.907 -0.634 -1.353 1.00 0.00 C ATOM 683 OG1 THR A 44 -9.504 -0.360 -1.396 1.00 0.00 O ATOM 684 CG2 THR A 44 -11.571 0.068 -2.529 1.00 0.00 C ATOM 0 H THR A 44 -10.306 1.536 -0.006 1.00 0.00 H new ATOM 0 HA THR A 44 -12.570 -0.336 -0.033 1.00 0.00 H new ATOM 0 HB THR A 44 -11.087 -1.707 -1.423 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.134 -0.679 -2.245 1.00 0.00 H new ATOM 0 HG21 THR A 44 -11.141 -0.298 -3.461 1.00 0.00 H new ATOM 0 HG22 THR A 44 -12.641 -0.137 -2.518 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.407 1.143 -2.451 1.00 0.00 H new ATOM 692 N GLU A 45 -11.077 -2.134 1.295 1.00 0.00 N ATOM 693 CA GLU A 45 -10.438 -2.872 2.358 1.00 0.00 C ATOM 694 C GLU A 45 -9.083 -3.372 1.906 1.00 0.00 C ATOM 695 O GLU A 45 -8.177 -3.582 2.718 1.00 0.00 O ATOM 696 CB GLU A 45 -11.308 -4.011 2.867 1.00 0.00 C ATOM 697 CG GLU A 45 -11.793 -4.974 1.803 1.00 0.00 C ATOM 698 CD GLU A 45 -12.475 -6.159 2.396 1.00 0.00 C ATOM 699 OE1 GLU A 45 -11.781 -7.109 2.796 1.00 0.00 O ATOM 700 OE2 GLU A 45 -13.722 -6.160 2.521 1.00 0.00 O ATOM 0 H GLU A 45 -11.686 -2.683 0.688 1.00 0.00 H new ATOM 0 HA GLU A 45 -10.295 -2.192 3.197 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.745 -4.572 3.613 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -12.175 -3.587 3.374 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -12.480 -4.458 1.132 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.947 -5.306 1.201 1.00 0.00 H new ATOM 707 N ASN A 46 -8.954 -3.548 0.614 1.00 0.00 N ATOM 708 CA ASN A 46 -7.708 -3.980 0.016 1.00 0.00 C ATOM 709 C ASN A 46 -6.679 -2.866 0.027 1.00 0.00 C ATOM 710 O ASN A 46 -5.496 -3.096 0.325 1.00 0.00 O ATOM 711 CB ASN A 46 -7.947 -4.529 -1.402 1.00 0.00 C ATOM 712 CG ASN A 46 -6.675 -4.729 -2.214 1.00 0.00 C ATOM 713 OD1 ASN A 46 -6.287 -3.865 -2.994 1.00 0.00 O ATOM 714 ND2 ASN A 46 -6.018 -5.832 -2.026 1.00 0.00 N ATOM 0 H ASN A 46 -9.708 -3.397 -0.056 1.00 0.00 H new ATOM 0 HA ASN A 46 -7.303 -4.793 0.618 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -8.471 -5.482 -1.327 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.604 -3.845 -1.939 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -5.150 -6.002 -2.534 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -6.369 -6.529 -1.370 1.00 0.00 H new ATOM 721 N ASN A 47 -7.117 -1.666 -0.234 1.00 0.00 N ATOM 722 CA ASN A 47 -6.233 -0.552 -0.255 1.00 0.00 C ATOM 723 C ASN A 47 -6.601 0.392 0.859 1.00 0.00 C ATOM 724 O ASN A 47 -7.710 0.913 0.900 1.00 0.00 O ATOM 725 CB ASN A 47 -6.298 0.166 -1.598 1.00 0.00 C ATOM 726 CG ASN A 47 -5.342 1.326 -1.670 1.00 0.00 C ATOM 727 OD1 ASN A 47 -4.197 1.174 -2.101 1.00 0.00 O ATOM 728 ND2 ASN A 47 -5.786 2.481 -1.240 1.00 0.00 N ATOM 0 H ASN A 47 -8.091 -1.441 -0.436 1.00 0.00 H new ATOM 0 HA ASN A 47 -5.212 -0.906 -0.113 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.071 -0.540 -2.397 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -7.314 0.523 -1.768 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.177 3.299 -1.254 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.741 2.562 -0.891 1.00 0.00 H new ATOM 735 N LYS A 48 -5.690 0.605 1.743 1.00 0.00 N ATOM 736 CA LYS A 48 -5.890 1.467 2.874 1.00 0.00 C ATOM 737 C LYS A 48 -5.101 2.740 2.667 1.00 0.00 C ATOM 738 O LYS A 48 -4.057 2.721 2.022 1.00 0.00 O ATOM 739 CB LYS A 48 -5.441 0.757 4.149 1.00 0.00 C ATOM 740 CG LYS A 48 -6.232 -0.510 4.466 1.00 0.00 C ATOM 741 CD LYS A 48 -7.668 -0.227 4.933 1.00 0.00 C ATOM 742 CE LYS A 48 -7.762 0.134 6.435 1.00 0.00 C ATOM 743 NZ LYS A 48 -7.010 1.349 6.824 1.00 0.00 N ATOM 0 H LYS A 48 -4.763 0.180 1.707 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.947 1.714 2.973 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.386 0.501 4.057 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.530 1.448 4.988 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.264 -1.142 3.579 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.710 -1.073 5.240 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -8.080 0.592 4.343 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -8.286 -1.103 4.737 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -8.811 0.272 6.697 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.395 -0.708 7.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.345 1.683 7.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.996 1.126 6.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -7.160 2.093 6.113 1.00 0.00 H new ATOM 757 N CYS A 49 -5.582 3.825 3.191 1.00 0.00 N ATOM 758 CA CYS A 49 -4.912 5.095 3.022 1.00 0.00 C ATOM 759 C CYS A 49 -4.591 5.675 4.389 1.00 0.00 C ATOM 760 O CYS A 49 -5.320 5.435 5.361 1.00 0.00 O ATOM 761 CB CYS A 49 -5.805 6.081 2.242 1.00 0.00 C ATOM 762 SG CYS A 49 -7.263 6.669 3.185 1.00 0.00 S ATOM 0 H CYS A 49 -6.439 3.865 3.743 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.993 4.937 2.457 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -5.206 6.942 1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.147 5.599 1.326 1.00 0.00 H new ATOM 767 N CYS A 50 -3.494 6.347 4.494 1.00 0.00 N ATOM 768 CA CYS A 50 -3.140 7.048 5.701 1.00 0.00 C ATOM 769 C CYS A 50 -2.507 8.376 5.313 1.00 0.00 C ATOM 770 O CYS A 50 -1.910 8.480 4.247 1.00 0.00 O ATOM 771 CB CYS A 50 -2.203 6.189 6.562 1.00 0.00 C ATOM 772 SG CYS A 50 -0.708 5.611 5.694 1.00 0.00 S ATOM 0 H CYS A 50 -2.807 6.431 3.745 1.00 0.00 H new ATOM 0 HA CYS A 50 -4.026 7.245 6.305 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.901 6.766 7.436 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.755 5.323 6.926 1.00 0.00 H new ATOM 777 N SER A 51 -2.660 9.391 6.116 1.00 0.00 N ATOM 778 CA SER A 51 -2.083 10.663 5.790 1.00 0.00 C ATOM 779 C SER A 51 -1.144 11.110 6.907 1.00 0.00 C ATOM 780 O SER A 51 -1.491 11.930 7.755 1.00 0.00 O ATOM 781 CB SER A 51 -3.185 11.711 5.495 1.00 0.00 C ATOM 782 OG SER A 51 -2.653 12.941 5.006 1.00 0.00 O ATOM 0 H SER A 51 -3.176 9.363 6.995 1.00 0.00 H new ATOM 0 HA SER A 51 -1.492 10.565 4.879 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.882 11.304 4.763 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.754 11.901 6.405 1.00 0.00 H new ATOM 0 HG SER A 51 -2.676 12.941 4.026 1.00 0.00 H new ATOM 788 N THR A 52 -0.019 10.444 7.000 1.00 0.00 N ATOM 789 CA THR A 52 1.022 10.795 7.938 1.00 0.00 C ATOM 790 C THR A 52 2.339 10.397 7.299 1.00 0.00 C ATOM 791 O THR A 52 2.379 9.445 6.504 1.00 0.00 O ATOM 792 CB THR A 52 0.862 10.039 9.269 1.00 0.00 C ATOM 793 OG1 THR A 52 -0.516 10.072 9.688 1.00 0.00 O ATOM 794 CG2 THR A 52 1.720 10.666 10.364 1.00 0.00 C ATOM 0 H THR A 52 0.203 9.634 6.421 1.00 0.00 H new ATOM 0 HA THR A 52 0.975 11.862 8.158 1.00 0.00 H new ATOM 0 HB THR A 52 1.185 9.010 9.109 1.00 0.00 H new ATOM 0 HG1 THR A 52 -0.612 9.588 10.535 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.587 10.111 11.293 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.769 10.633 10.068 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.418 11.703 10.514 1.00 0.00 H new ATOM 802 N ASP A 53 3.396 11.075 7.632 1.00 0.00 N ATOM 803 CA ASP A 53 4.671 10.770 7.035 1.00 0.00 C ATOM 804 C ASP A 53 5.118 9.412 7.502 1.00 0.00 C ATOM 805 O ASP A 53 4.992 9.078 8.696 1.00 0.00 O ATOM 806 CB ASP A 53 5.751 11.840 7.328 1.00 0.00 C ATOM 807 CG ASP A 53 6.217 11.891 8.772 1.00 0.00 C ATOM 808 OD1 ASP A 53 5.508 12.479 9.617 1.00 0.00 O ATOM 809 OD2 ASP A 53 7.310 11.378 9.079 1.00 0.00 O ATOM 0 H ASP A 53 3.407 11.838 8.308 1.00 0.00 H new ATOM 0 HA ASP A 53 4.541 10.770 5.953 1.00 0.00 H new ATOM 0 HB2 ASP A 53 6.613 11.651 6.689 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.358 12.819 7.052 1.00 0.00 H new ATOM 814 N ARG A 54 5.539 8.598 6.542 1.00 0.00 N ATOM 815 CA ARG A 54 6.049 7.260 6.783 1.00 0.00 C ATOM 816 C ARG A 54 4.973 6.304 7.352 1.00 0.00 C ATOM 817 O ARG A 54 5.308 5.278 7.942 1.00 0.00 O ATOM 818 CB ARG A 54 7.246 7.339 7.731 1.00 0.00 C ATOM 819 CG ARG A 54 8.396 8.165 7.197 1.00 0.00 C ATOM 820 CD ARG A 54 9.428 8.409 8.270 1.00 0.00 C ATOM 821 NE ARG A 54 8.849 9.174 9.382 1.00 0.00 N ATOM 822 CZ ARG A 54 9.061 8.950 10.675 1.00 0.00 C ATOM 823 NH1 ARG A 54 9.900 7.999 11.074 1.00 0.00 N ATOM 824 NH2 ARG A 54 8.419 9.683 11.565 1.00 0.00 N ATOM 0 H ARG A 54 5.534 8.857 5.556 1.00 0.00 H new ATOM 0 HA ARG A 54 6.357 6.845 5.823 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.918 7.762 8.681 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.601 6.329 7.937 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.857 7.651 6.354 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.022 9.118 6.824 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.810 7.457 8.637 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.275 8.952 7.850 1.00 0.00 H new ATOM 0 HE ARG A 54 8.228 9.947 9.140 1.00 0.00 H new ATOM 0 HH11 ARG A 54 10.391 7.430 10.384 1.00 0.00 H new ATOM 0 HH12 ARG A 54 10.053 7.839 12.070 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.772 10.408 11.257 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.570 9.524 12.561 1.00 0.00 H new ATOM 838 N CYS A 55 3.691 6.606 7.146 1.00 0.00 N ATOM 839 CA CYS A 55 2.641 5.751 7.713 1.00 0.00 C ATOM 840 C CYS A 55 2.476 4.411 6.985 1.00 0.00 C ATOM 841 O CYS A 55 2.044 3.424 7.593 1.00 0.00 O ATOM 842 CB CYS A 55 1.306 6.469 7.781 1.00 0.00 C ATOM 843 SG CYS A 55 0.670 7.013 6.170 1.00 0.00 S ATOM 0 H CYS A 55 3.359 7.408 6.610 1.00 0.00 H new ATOM 0 HA CYS A 55 2.978 5.525 8.725 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.574 5.807 8.243 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.406 7.338 8.432 1.00 0.00 H new ATOM 848 N ASN A 56 2.840 4.346 5.714 1.00 0.00 N ATOM 849 CA ASN A 56 2.661 3.110 4.937 1.00 0.00 C ATOM 850 C ASN A 56 3.884 2.181 5.074 1.00 0.00 C ATOM 851 O ASN A 56 4.447 1.683 4.094 1.00 0.00 O ATOM 852 CB ASN A 56 2.305 3.397 3.453 1.00 0.00 C ATOM 853 CG ASN A 56 3.409 4.066 2.665 1.00 0.00 C ATOM 854 OD1 ASN A 56 4.239 4.789 3.220 1.00 0.00 O ATOM 855 ND2 ASN A 56 3.398 3.874 1.364 1.00 0.00 N ATOM 0 H ASN A 56 3.257 5.119 5.196 1.00 0.00 H new ATOM 0 HA ASN A 56 1.806 2.583 5.359 1.00 0.00 H new ATOM 0 HB2 ASN A 56 2.045 2.457 2.966 1.00 0.00 H new ATOM 0 HB3 ASN A 56 1.417 4.029 3.420 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.094 4.331 0.775 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.694 3.268 0.944 1.00 0.00 H new ATOM 862 N LYS A 57 4.257 1.950 6.304 1.00 0.00 N ATOM 863 CA LYS A 57 5.395 1.132 6.647 1.00 0.00 C ATOM 864 C LYS A 57 5.010 -0.343 6.781 1.00 0.00 C ATOM 865 O LYS A 57 4.444 -0.744 7.817 1.00 0.00 O ATOM 866 CB LYS A 57 6.095 1.674 7.912 1.00 0.00 C ATOM 867 CG LYS A 57 5.167 1.950 9.084 1.00 0.00 C ATOM 868 CD LYS A 57 5.914 2.502 10.276 1.00 0.00 C ATOM 869 CE LYS A 57 4.961 2.804 11.413 1.00 0.00 C ATOM 870 NZ LYS A 57 5.650 3.385 12.580 1.00 0.00 N ATOM 871 OXT LYS A 57 5.281 -1.119 5.847 1.00 0.00 O ATOM 0 H LYS A 57 3.770 2.332 7.114 1.00 0.00 H new ATOM 0 HA LYS A 57 6.113 1.188 5.829 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.852 0.956 8.227 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.617 2.596 7.655 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.397 2.658 8.778 1.00 0.00 H new ATOM 0 HG3 LYS A 57 4.658 1.029 9.369 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.665 1.784 10.605 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.445 3.410 9.990 1.00 0.00 H new ATOM 0 HE2 LYS A 57 4.192 3.495 11.066 1.00 0.00 H new ATOM 0 HE3 LYS A 57 4.454 1.887 11.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.958 3.575 13.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.366 2.716 12.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.113 4.274 12.303 1.00 0.00 H new TER 885 LYS A 57