USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=18 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 105:sc= 1.93 USER MOD Set 1.2: A 47 ASN : amide:sc= -1.63 K(o=0.29,f=-6!) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 178:sc= 1.03 (180deg=1.01) USER MOD Single : A 5 GLN :FLIP amide:sc= 0 F(o=-1.8,f=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= 0.717 K(o=0.72,f=-3.2!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -140:sc= 0.26 (180deg=-0.139) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS :FLIP no HD1:sc= -0.376 F(o=-1.2,f=-0.38) USER MOD Single : A 22 ASN : amide:sc= -1.98 K(o=-2,f=-5.2!) USER MOD Single : A 23 THR OG1 : rot -69:sc= 1.11 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 31 LYS NZ :NH3+ 169:sc= -0.0179 (180deg=-0.159) USER MOD Single : A 35 GLN : amide:sc= 1.17 K(o=1.2,f=-3.2!) USER MOD Single : A 38 SER OG : rot 180:sc= 0.256 USER MOD Single : A 39 SER OG : rot 73:sc= 0.661 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.266 USER MOD Single : A 46 ASN : amide:sc= 1.91 K(o=1.9,f=-8.4!) USER MOD Single : A 48 LYS NZ :NH3+ -148:sc= 1.26 (180deg=1.19) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.511 K(o=-0.51,f=-13!) USER MOD Single : A 57 LYS NZ :NH3+ -171:sc=-0.00784 (180deg=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.896 14.902 2.770 1.00 0.00 N ATOM 2 CA LEU A 1 4.702 13.458 2.899 1.00 0.00 C ATOM 3 C LEU A 1 5.813 12.650 2.305 1.00 0.00 C ATOM 4 O LEU A 1 6.001 12.611 1.091 1.00 0.00 O ATOM 5 CB LEU A 1 3.398 12.986 2.299 1.00 0.00 C ATOM 6 CG LEU A 1 2.151 13.196 3.116 1.00 0.00 C ATOM 7 CD1 LEU A 1 1.000 12.613 2.373 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.284 12.515 4.464 1.00 0.00 C ATOM 0 H1 LEU A 1 4.092 15.400 3.201 1.00 0.00 H new ATOM 0 H2 LEU A 1 5.774 15.179 3.253 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.960 15.155 1.763 1.00 0.00 H new ATOM 0 HA LEU A 1 4.687 13.293 3.976 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.264 13.490 1.342 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.489 11.920 2.088 1.00 0.00 H new ATOM 0 HG LEU A 1 1.996 14.262 3.282 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.086 12.755 2.949 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.901 13.109 1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.169 11.547 2.218 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.375 12.675 5.044 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.437 11.446 4.318 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.135 12.934 5.001 1.00 0.00 H new ATOM 22 N LYS A 2 6.565 12.048 3.145 1.00 0.00 N ATOM 23 CA LYS A 2 7.525 11.082 2.731 1.00 0.00 C ATOM 24 C LYS A 2 7.073 9.716 3.207 1.00 0.00 C ATOM 25 O LYS A 2 6.936 9.482 4.397 1.00 0.00 O ATOM 26 CB LYS A 2 8.965 11.458 3.122 1.00 0.00 C ATOM 27 CG LYS A 2 9.195 11.799 4.574 1.00 0.00 C ATOM 28 CD LYS A 2 10.641 12.200 4.806 1.00 0.00 C ATOM 29 CE LYS A 2 10.879 12.638 6.237 1.00 0.00 C ATOM 30 NZ LYS A 2 10.620 11.557 7.203 1.00 0.00 N ATOM 0 H LYS A 2 6.537 12.209 4.152 1.00 0.00 H new ATOM 0 HA LYS A 2 7.572 11.055 1.642 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.619 10.627 2.858 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.272 12.311 2.517 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.534 12.613 4.871 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.945 10.941 5.199 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.294 11.360 4.569 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.907 13.011 4.128 1.00 0.00 H new ATOM 0 HE2 LYS A 2 11.909 12.979 6.344 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.237 13.488 6.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.829 11.893 8.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.622 11.271 7.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 11.227 10.742 6.982 1.00 0.00 H new ATOM 44 N CYS A 3 6.795 8.849 2.290 1.00 0.00 N ATOM 45 CA CYS A 3 6.214 7.567 2.604 1.00 0.00 C ATOM 46 C CYS A 3 6.919 6.441 1.872 1.00 0.00 C ATOM 47 O CYS A 3 7.698 6.675 0.926 1.00 0.00 O ATOM 48 CB CYS A 3 4.698 7.578 2.346 1.00 0.00 C ATOM 49 SG CYS A 3 3.778 8.706 3.460 1.00 0.00 S ATOM 0 H CYS A 3 6.962 9.002 1.295 1.00 0.00 H new ATOM 0 HA CYS A 3 6.359 7.379 3.668 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.515 7.871 1.312 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.310 6.566 2.464 1.00 0.00 H new ATOM 54 N PHE A 4 6.682 5.225 2.300 1.00 0.00 N ATOM 55 CA PHE A 4 7.382 4.102 1.753 1.00 0.00 C ATOM 56 C PHE A 4 6.704 3.656 0.489 1.00 0.00 C ATOM 57 O PHE A 4 5.822 2.860 0.544 1.00 0.00 O ATOM 58 CB PHE A 4 7.407 2.918 2.734 1.00 0.00 C ATOM 59 CG PHE A 4 8.008 3.199 4.072 1.00 0.00 C ATOM 60 CD1 PHE A 4 9.371 3.166 4.252 1.00 0.00 C ATOM 61 CD2 PHE A 4 7.203 3.472 5.156 1.00 0.00 C ATOM 62 CE1 PHE A 4 9.924 3.399 5.488 1.00 0.00 C ATOM 63 CE2 PHE A 4 7.752 3.709 6.395 1.00 0.00 C ATOM 64 CZ PHE A 4 9.115 3.673 6.562 1.00 0.00 C ATOM 0 H PHE A 4 6.006 4.993 3.028 1.00 0.00 H new ATOM 0 HA PHE A 4 8.407 4.415 1.555 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.385 2.570 2.881 1.00 0.00 H new ATOM 0 HB3 PHE A 4 7.959 2.099 2.273 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.015 2.954 3.411 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.131 3.500 5.032 1.00 0.00 H new ATOM 0 HE1 PHE A 4 10.996 3.366 5.614 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.111 3.924 7.237 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.548 3.859 7.534 1.00 0.00 H new ATOM 74 N GLN A 5 7.045 4.234 -0.629 1.00 0.00 N ATOM 75 CA GLN A 5 6.449 3.774 -1.892 1.00 0.00 C ATOM 76 C GLN A 5 7.105 2.471 -2.335 1.00 0.00 C ATOM 77 O GLN A 5 6.451 1.533 -2.761 1.00 0.00 O ATOM 78 CB GLN A 5 6.578 4.833 -2.994 1.00 0.00 C ATOM 79 CG GLN A 5 6.010 4.403 -4.348 1.00 0.00 C ATOM 80 CD GLN A 5 6.131 5.466 -5.428 1.00 0.00 C ATOM 81 OE1 GLN A 5 7.173 6.257 -5.384 1.00 0.00 O flip ATOM 82 NE2 GLN A 5 5.296 5.545 -6.330 1.00 0.00 N flip ATOM 0 H GLN A 5 7.710 5.003 -0.712 1.00 0.00 H new ATOM 0 HA GLN A 5 5.387 3.602 -1.719 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.069 5.741 -2.671 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.631 5.085 -3.118 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.526 3.502 -4.679 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.959 4.141 -4.224 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.494 4.915 -6.339 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.407 6.240 -7.068 1.00 0.00 H new ATOM 91 N HIS A 6 8.396 2.412 -2.186 1.00 0.00 N ATOM 92 CA HIS A 6 9.157 1.246 -2.625 1.00 0.00 C ATOM 93 C HIS A 6 9.579 0.439 -1.426 1.00 0.00 C ATOM 94 O HIS A 6 10.412 -0.443 -1.522 1.00 0.00 O ATOM 95 CB HIS A 6 10.417 1.689 -3.393 1.00 0.00 C ATOM 96 CG HIS A 6 10.151 2.533 -4.602 1.00 0.00 C ATOM 97 ND1 HIS A 6 10.054 2.038 -5.875 1.00 0.00 N ATOM 98 CD2 HIS A 6 9.965 3.870 -4.705 1.00 0.00 C ATOM 99 CE1 HIS A 6 9.814 3.060 -6.703 1.00 0.00 C ATOM 100 NE2 HIS A 6 9.750 4.204 -6.035 1.00 0.00 N ATOM 0 H HIS A 6 8.958 3.152 -1.765 1.00 0.00 H new ATOM 0 HA HIS A 6 8.526 0.644 -3.279 1.00 0.00 H new ATOM 0 HB2 HIS A 6 11.063 2.245 -2.714 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.969 0.801 -3.701 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.981 4.568 -3.881 1.00 0.00 H new ATOM 0 HE1 HIS A 6 9.689 2.967 -7.772 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.579 5.134 -6.418 1.00 0.00 H new ATOM 108 N GLY A 7 9.001 0.761 -0.281 1.00 0.00 N ATOM 109 CA GLY A 7 9.448 0.179 0.973 1.00 0.00 C ATOM 110 C GLY A 7 10.554 1.039 1.556 1.00 0.00 C ATOM 111 O GLY A 7 10.998 0.855 2.688 1.00 0.00 O ATOM 0 H GLY A 7 8.226 1.418 -0.194 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.616 0.112 1.674 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.809 -0.836 0.808 1.00 0.00 H new ATOM 115 N LYS A 8 11.011 1.958 0.736 1.00 0.00 N ATOM 116 CA LYS A 8 12.001 2.940 1.076 1.00 0.00 C ATOM 117 C LYS A 8 11.280 4.262 1.239 1.00 0.00 C ATOM 118 O LYS A 8 10.216 4.458 0.625 1.00 0.00 O ATOM 119 CB LYS A 8 13.024 3.049 -0.056 1.00 0.00 C ATOM 120 CG LYS A 8 13.731 1.743 -0.387 1.00 0.00 C ATOM 121 CD LYS A 8 14.626 1.902 -1.600 1.00 0.00 C ATOM 122 CE LYS A 8 15.313 0.596 -1.969 1.00 0.00 C ATOM 123 NZ LYS A 8 16.111 0.726 -3.204 1.00 0.00 N ATOM 0 H LYS A 8 10.685 2.040 -0.227 1.00 0.00 H new ATOM 0 HA LYS A 8 12.525 2.666 1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.521 3.413 -0.951 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.771 3.795 0.215 1.00 0.00 H new ATOM 0 HG2 LYS A 8 14.325 1.420 0.468 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.993 0.963 -0.575 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.034 2.253 -2.445 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.378 2.665 -1.399 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.960 0.281 -1.150 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.563 -0.184 -2.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 16.564 -0.185 -3.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.490 1.002 -3.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 16.843 1.453 -3.070 1.00 0.00 H new ATOM 137 N VAL A 9 11.825 5.148 2.035 1.00 0.00 N ATOM 138 CA VAL A 9 11.203 6.436 2.288 1.00 0.00 C ATOM 139 C VAL A 9 11.424 7.366 1.105 1.00 0.00 C ATOM 140 O VAL A 9 12.543 7.820 0.864 1.00 0.00 O ATOM 141 CB VAL A 9 11.781 7.124 3.548 1.00 0.00 C ATOM 142 CG1 VAL A 9 11.002 8.389 3.869 1.00 0.00 C ATOM 143 CG2 VAL A 9 11.805 6.183 4.739 1.00 0.00 C ATOM 0 H VAL A 9 12.707 5.004 2.526 1.00 0.00 H new ATOM 0 HA VAL A 9 10.141 6.246 2.443 1.00 0.00 H new ATOM 0 HB VAL A 9 12.813 7.399 3.333 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.422 8.859 4.758 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.067 9.079 3.028 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.957 8.137 4.052 1.00 0.00 H new ATOM 0 HG21 VAL A 9 12.217 6.702 5.604 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.790 5.853 4.963 1.00 0.00 H new ATOM 0 HG23 VAL A 9 12.425 5.317 4.506 1.00 0.00 H new ATOM 153 N VAL A 10 10.385 7.634 0.370 1.00 0.00 N ATOM 154 CA VAL A 10 10.467 8.542 -0.743 1.00 0.00 C ATOM 155 C VAL A 10 9.446 9.637 -0.549 1.00 0.00 C ATOM 156 O VAL A 10 8.424 9.429 0.105 1.00 0.00 O ATOM 157 CB VAL A 10 10.266 7.850 -2.123 1.00 0.00 C ATOM 158 CG1 VAL A 10 11.325 6.784 -2.360 1.00 0.00 C ATOM 159 CG2 VAL A 10 8.879 7.259 -2.254 1.00 0.00 C ATOM 0 H VAL A 10 9.459 7.233 0.522 1.00 0.00 H new ATOM 0 HA VAL A 10 11.477 8.952 -0.761 1.00 0.00 H new ATOM 0 HB VAL A 10 10.374 8.619 -2.888 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.160 6.317 -3.331 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.314 7.243 -2.341 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.261 6.027 -1.578 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.776 6.785 -3.230 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.725 6.516 -1.472 1.00 0.00 H new ATOM 0 HG23 VAL A 10 8.136 8.050 -2.155 1.00 0.00 H new ATOM 169 N THR A 11 9.716 10.782 -1.066 1.00 0.00 N ATOM 170 CA THR A 11 8.822 11.880 -0.913 1.00 0.00 C ATOM 171 C THR A 11 7.703 11.795 -1.963 1.00 0.00 C ATOM 172 O THR A 11 7.972 11.608 -3.167 1.00 0.00 O ATOM 173 CB THR A 11 9.596 13.201 -1.028 1.00 0.00 C ATOM 174 OG1 THR A 11 10.716 13.148 -0.128 1.00 0.00 O ATOM 175 CG2 THR A 11 8.718 14.389 -0.654 1.00 0.00 C ATOM 0 H THR A 11 10.557 10.987 -1.605 1.00 0.00 H new ATOM 0 HA THR A 11 8.362 11.841 0.074 1.00 0.00 H new ATOM 0 HB THR A 11 9.924 13.329 -2.059 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.224 13.984 -0.189 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.294 15.310 -0.745 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.858 14.431 -1.323 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.373 14.277 0.374 1.00 0.00 H new ATOM 183 N CYS A 12 6.475 11.897 -1.512 1.00 0.00 N ATOM 184 CA CYS A 12 5.319 11.843 -2.377 1.00 0.00 C ATOM 185 C CYS A 12 5.209 13.157 -3.154 1.00 0.00 C ATOM 186 O CYS A 12 5.773 14.187 -2.724 1.00 0.00 O ATOM 187 CB CYS A 12 4.062 11.602 -1.541 1.00 0.00 C ATOM 188 SG CYS A 12 4.132 10.103 -0.486 1.00 0.00 S ATOM 0 H CYS A 12 6.248 12.021 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 12 5.424 11.022 -3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.890 12.471 -0.906 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.205 11.521 -2.210 1.00 0.00 H new ATOM 193 N HIS A 13 4.518 13.135 -4.276 1.00 0.00 N ATOM 194 CA HIS A 13 4.413 14.300 -5.139 1.00 0.00 C ATOM 195 C HIS A 13 3.536 15.373 -4.474 1.00 0.00 C ATOM 196 O HIS A 13 2.805 15.089 -3.510 1.00 0.00 O ATOM 197 CB HIS A 13 3.848 13.888 -6.514 1.00 0.00 C ATOM 198 CG HIS A 13 4.091 14.880 -7.619 1.00 0.00 C ATOM 199 ND1 HIS A 13 3.131 15.721 -8.159 1.00 0.00 N ATOM 200 CD2 HIS A 13 5.228 15.143 -8.296 1.00 0.00 C ATOM 201 CE1 HIS A 13 3.710 16.442 -9.114 1.00 0.00 C ATOM 202 NE2 HIS A 13 4.982 16.133 -9.234 1.00 0.00 N ATOM 0 H HIS A 13 4.015 12.315 -4.616 1.00 0.00 H new ATOM 0 HA HIS A 13 5.405 14.725 -5.294 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.287 12.932 -6.800 1.00 0.00 H new ATOM 0 HB3 HIS A 13 2.774 13.729 -6.417 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.153 15.777 -7.874 1.00 0.00 H new ATOM 0 HD2 HIS A 13 6.179 14.659 -8.133 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.202 17.184 -9.712 1.00 0.00 H new ATOM 210 N ARG A 14 3.592 16.582 -4.997 1.00 0.00 N ATOM 211 CA ARG A 14 2.870 17.745 -4.448 1.00 0.00 C ATOM 212 C ARG A 14 1.339 17.662 -4.602 1.00 0.00 C ATOM 213 O ARG A 14 0.623 18.597 -4.254 1.00 0.00 O ATOM 214 CB ARG A 14 3.409 19.037 -5.065 1.00 0.00 C ATOM 215 CG ARG A 14 3.357 19.084 -6.588 1.00 0.00 C ATOM 216 CD ARG A 14 4.013 20.346 -7.123 1.00 0.00 C ATOM 217 NE ARG A 14 3.288 21.556 -6.726 1.00 0.00 N ATOM 218 CZ ARG A 14 3.851 22.739 -6.443 1.00 0.00 C ATOM 219 NH1 ARG A 14 5.181 22.871 -6.412 1.00 0.00 N ATOM 220 NH2 ARG A 14 3.081 23.789 -6.188 1.00 0.00 N ATOM 0 H ARG A 14 4.144 16.802 -5.826 1.00 0.00 H new ATOM 0 HA ARG A 14 3.056 17.742 -3.374 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.840 19.878 -4.669 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.442 19.173 -4.746 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.859 18.208 -6.999 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.320 19.042 -6.920 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.039 20.403 -6.759 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.063 20.295 -8.211 1.00 0.00 H new ATOM 0 HE ARG A 14 2.272 21.493 -6.660 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.778 22.067 -6.605 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.599 23.776 -6.196 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.066 23.694 -6.208 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.504 24.691 -5.972 1.00 0.00 H new ATOM 234 N ASP A 15 0.852 16.563 -5.120 1.00 0.00 N ATOM 235 CA ASP A 15 -0.586 16.353 -5.264 1.00 0.00 C ATOM 236 C ASP A 15 -1.043 15.333 -4.259 1.00 0.00 C ATOM 237 O ASP A 15 -2.232 15.158 -4.018 1.00 0.00 O ATOM 238 CB ASP A 15 -0.931 15.811 -6.651 1.00 0.00 C ATOM 239 CG ASP A 15 -0.495 16.682 -7.783 1.00 0.00 C ATOM 240 OD1 ASP A 15 -1.148 17.716 -8.047 1.00 0.00 O ATOM 241 OD2 ASP A 15 0.499 16.331 -8.458 1.00 0.00 O ATOM 0 H ASP A 15 1.426 15.789 -5.454 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.078 17.314 -5.113 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.473 14.829 -6.768 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.010 15.669 -6.713 1.00 0.00 H new ATOM 246 N MET A 16 -0.092 14.667 -3.669 1.00 0.00 N ATOM 247 CA MET A 16 -0.364 13.551 -2.815 1.00 0.00 C ATOM 248 C MET A 16 -0.626 13.959 -1.394 1.00 0.00 C ATOM 249 O MET A 16 0.234 14.525 -0.718 1.00 0.00 O ATOM 250 CB MET A 16 0.724 12.485 -2.937 1.00 0.00 C ATOM 251 CG MET A 16 0.646 11.684 -4.220 1.00 0.00 C ATOM 252 SD MET A 16 0.817 12.636 -5.724 1.00 0.00 S ATOM 253 CE MET A 16 0.415 11.356 -6.887 1.00 0.00 C ATOM 0 H MET A 16 0.899 14.886 -3.769 1.00 0.00 H new ATOM 0 HA MET A 16 -1.294 13.099 -3.160 1.00 0.00 H new ATOM 0 HB2 MET A 16 1.700 12.966 -2.877 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.651 11.805 -2.089 1.00 0.00 H new ATOM 0 HG2 MET A 16 1.425 10.921 -4.201 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.311 11.162 -4.246 1.00 0.00 H new ATOM 0 HE1 MET A 16 0.466 11.756 -7.900 1.00 0.00 H new ATOM 0 HE2 MET A 16 1.125 10.535 -6.784 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.593 10.990 -6.692 1.00 0.00 H new ATOM 263 N LYS A 17 -1.823 13.671 -0.964 1.00 0.00 N ATOM 264 CA LYS A 17 -2.307 14.020 0.344 1.00 0.00 C ATOM 265 C LYS A 17 -2.330 12.785 1.235 1.00 0.00 C ATOM 266 O LYS A 17 -2.294 12.883 2.470 1.00 0.00 O ATOM 267 CB LYS A 17 -3.720 14.599 0.202 1.00 0.00 C ATOM 268 CG LYS A 17 -4.334 15.122 1.482 1.00 0.00 C ATOM 269 CD LYS A 17 -5.640 15.822 1.193 1.00 0.00 C ATOM 270 CE LYS A 17 -6.309 16.325 2.457 1.00 0.00 C ATOM 271 NZ LYS A 17 -6.736 15.215 3.333 1.00 0.00 N ATOM 0 H LYS A 17 -2.509 13.172 -1.530 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.650 14.760 0.801 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.692 15.410 -0.526 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.372 13.827 -0.206 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.502 14.298 2.175 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.644 15.812 1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.460 16.660 0.520 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.312 15.137 0.676 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.620 16.972 3.000 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.175 16.933 2.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.665 15.435 3.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.803 14.339 2.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.041 15.088 4.096 1.00 0.00 H new ATOM 285 N PHE A 18 -2.357 11.628 0.609 1.00 0.00 N ATOM 286 CA PHE A 18 -2.434 10.379 1.322 1.00 0.00 C ATOM 287 C PHE A 18 -1.349 9.446 0.840 1.00 0.00 C ATOM 288 O PHE A 18 -0.919 9.509 -0.313 1.00 0.00 O ATOM 289 CB PHE A 18 -3.802 9.694 1.094 1.00 0.00 C ATOM 290 CG PHE A 18 -5.003 10.479 1.554 1.00 0.00 C ATOM 291 CD1 PHE A 18 -5.616 11.388 0.709 1.00 0.00 C ATOM 292 CD2 PHE A 18 -5.521 10.300 2.826 1.00 0.00 C ATOM 293 CE1 PHE A 18 -6.716 12.104 1.117 1.00 0.00 C ATOM 294 CE2 PHE A 18 -6.627 11.015 3.245 1.00 0.00 C ATOM 295 CZ PHE A 18 -7.227 11.919 2.389 1.00 0.00 C ATOM 0 H PHE A 18 -2.326 11.531 -0.406 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.310 10.593 2.384 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.912 9.485 0.030 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.798 8.733 1.609 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.224 11.537 -0.286 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.056 9.594 3.498 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.181 12.810 0.445 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.022 10.868 4.239 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.092 12.479 2.712 1.00 0.00 H new ATOM 305 N CYS A 19 -0.910 8.615 1.703 1.00 0.00 N ATOM 306 CA CYS A 19 0.008 7.574 1.382 1.00 0.00 C ATOM 307 C CYS A 19 -0.782 6.295 1.472 1.00 0.00 C ATOM 308 O CYS A 19 -1.604 6.144 2.392 1.00 0.00 O ATOM 309 CB CYS A 19 1.173 7.571 2.372 1.00 0.00 C ATOM 310 SG CYS A 19 2.081 9.151 2.443 1.00 0.00 S ATOM 0 H CYS A 19 -1.183 8.633 2.686 1.00 0.00 H new ATOM 0 HA CYS A 19 0.441 7.702 0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.793 7.336 3.366 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.867 6.776 2.100 1.00 0.00 H new ATOM 315 N TYR A 20 -0.611 5.402 0.539 1.00 0.00 N ATOM 316 CA TYR A 20 -1.402 4.211 0.561 1.00 0.00 C ATOM 317 C TYR A 20 -0.558 2.977 0.654 1.00 0.00 C ATOM 318 O TYR A 20 0.616 2.968 0.245 1.00 0.00 O ATOM 319 CB TYR A 20 -2.404 4.121 -0.618 1.00 0.00 C ATOM 320 CG TYR A 20 -1.831 3.969 -2.031 1.00 0.00 C ATOM 321 CD1 TYR A 20 -1.465 2.718 -2.541 1.00 0.00 C ATOM 322 CD2 TYR A 20 -1.709 5.060 -2.862 1.00 0.00 C ATOM 323 CE1 TYR A 20 -0.995 2.574 -3.833 1.00 0.00 C ATOM 324 CE2 TYR A 20 -1.237 4.931 -4.154 1.00 0.00 C ATOM 325 CZ TYR A 20 -0.885 3.692 -4.635 1.00 0.00 C ATOM 326 OH TYR A 20 -0.421 3.574 -5.919 1.00 0.00 O ATOM 0 H TYR A 20 0.055 5.475 -0.230 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.000 4.273 1.470 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.066 3.275 -0.432 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.022 5.019 -0.602 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.552 1.845 -1.911 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.988 6.037 -2.496 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.718 1.600 -4.210 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.145 5.802 -4.785 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.408 4.457 -6.344 1.00 0.00 H new ATOM 336 N HIS A 21 -1.140 1.972 1.213 1.00 0.00 N ATOM 337 CA HIS A 21 -0.535 0.692 1.346 1.00 0.00 C ATOM 338 C HIS A 21 -1.575 -0.331 0.943 1.00 0.00 C ATOM 339 O HIS A 21 -2.516 -0.614 1.696 1.00 0.00 O ATOM 340 CB HIS A 21 -0.080 0.481 2.803 1.00 0.00 C ATOM 341 CG HIS A 21 0.686 -0.784 3.072 1.00 0.00 C ATOM 342 ND1 HIS A 21 1.318 -1.636 2.226 1.00 0.00 N flip ATOM 343 CD2 HIS A 21 0.916 -1.268 4.331 1.00 0.00 C flip ATOM 344 CE1 HIS A 21 1.939 -2.637 2.964 1.00 0.00 C flip ATOM 345 NE2 HIS A 21 1.665 -2.365 4.226 1.00 0.00 N flip ATOM 0 H HIS A 21 -2.081 2.021 1.603 1.00 0.00 H new ATOM 0 HA HIS A 21 0.348 0.598 0.713 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.540 1.328 3.097 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.961 0.493 3.444 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.553 -0.835 5.252 1.00 0.00 H new ATOM 0 HE1 HIS A 21 2.522 -3.463 2.585 1.00 0.00 H new ATOM 0 HE2 HIS A 21 1.985 -2.922 5.018 1.00 0.00 H new ATOM 353 N ASN A 22 -1.443 -0.832 -0.251 1.00 0.00 N ATOM 354 CA ASN A 22 -2.387 -1.792 -0.773 1.00 0.00 C ATOM 355 C ASN A 22 -1.822 -3.152 -0.581 1.00 0.00 C ATOM 356 O ASN A 22 -0.885 -3.542 -1.282 1.00 0.00 O ATOM 357 CB ASN A 22 -2.675 -1.532 -2.256 1.00 0.00 C ATOM 358 CG ASN A 22 -3.732 -2.455 -2.844 1.00 0.00 C ATOM 359 OD1 ASN A 22 -4.916 -2.122 -2.866 1.00 0.00 O ATOM 360 ND2 ASN A 22 -3.324 -3.596 -3.333 1.00 0.00 N ATOM 0 H ASN A 22 -0.685 -0.592 -0.891 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.333 -1.701 -0.240 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.999 -0.498 -2.378 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.750 -1.646 -2.822 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.995 -4.242 -3.749 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.334 -3.841 -3.299 1.00 0.00 H new ATOM 367 N THR A 23 -2.346 -3.853 0.383 1.00 0.00 N ATOM 368 CA THR A 23 -1.841 -5.160 0.744 1.00 0.00 C ATOM 369 C THR A 23 -2.059 -6.186 -0.363 1.00 0.00 C ATOM 370 O THR A 23 -1.199 -7.040 -0.616 1.00 0.00 O ATOM 371 CB THR A 23 -2.444 -5.639 2.084 1.00 0.00 C ATOM 372 OG1 THR A 23 -3.887 -5.577 2.043 1.00 0.00 O ATOM 373 CG2 THR A 23 -1.945 -4.771 3.222 1.00 0.00 C ATOM 0 H THR A 23 -3.137 -3.540 0.946 1.00 0.00 H new ATOM 0 HA THR A 23 -0.763 -5.063 0.876 1.00 0.00 H new ATOM 0 HB THR A 23 -2.133 -6.671 2.245 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.174 -4.640 2.027 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.377 -5.118 4.161 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.858 -4.833 3.277 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.241 -3.737 3.047 1.00 0.00 H new ATOM 381 N GLY A 24 -3.182 -6.067 -1.039 1.00 0.00 N ATOM 382 CA GLY A 24 -3.517 -6.947 -2.111 1.00 0.00 C ATOM 383 C GLY A 24 -3.772 -8.331 -1.610 1.00 0.00 C ATOM 384 O GLY A 24 -4.509 -8.533 -0.630 1.00 0.00 O ATOM 0 H GLY A 24 -3.883 -5.351 -0.851 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.402 -6.575 -2.628 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.706 -6.964 -2.839 1.00 0.00 H new ATOM 388 N MET A 25 -3.180 -9.270 -2.252 1.00 0.00 N ATOM 389 CA MET A 25 -3.264 -10.633 -1.851 1.00 0.00 C ATOM 390 C MET A 25 -1.931 -11.026 -1.237 1.00 0.00 C ATOM 391 O MET A 25 -0.875 -10.808 -1.841 1.00 0.00 O ATOM 392 CB MET A 25 -3.605 -11.526 -3.047 1.00 0.00 C ATOM 393 CG MET A 25 -4.969 -11.255 -3.663 1.00 0.00 C ATOM 394 SD MET A 25 -5.267 -12.220 -5.163 1.00 0.00 S ATOM 395 CE MET A 25 -6.924 -11.670 -5.584 1.00 0.00 C ATOM 0 H MET A 25 -2.613 -9.115 -3.085 1.00 0.00 H new ATOM 0 HA MET A 25 -4.059 -10.762 -1.117 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.841 -11.394 -3.813 1.00 0.00 H new ATOM 0 HB3 MET A 25 -3.563 -12.568 -2.731 1.00 0.00 H new ATOM 0 HG2 MET A 25 -5.744 -11.482 -2.931 1.00 0.00 H new ATOM 0 HG3 MET A 25 -5.052 -10.194 -3.897 1.00 0.00 H new ATOM 0 HE1 MET A 25 -7.255 -12.175 -6.491 1.00 0.00 H new ATOM 0 HE2 MET A 25 -7.605 -11.908 -4.767 1.00 0.00 H new ATOM 0 HE3 MET A 25 -6.919 -10.593 -5.750 1.00 0.00 H new ATOM 405 N PRO A 26 -1.940 -11.519 -0.007 1.00 0.00 N ATOM 406 CA PRO A 26 -0.730 -11.937 0.675 1.00 0.00 C ATOM 407 C PRO A 26 -0.275 -13.311 0.205 1.00 0.00 C ATOM 408 O PRO A 26 -1.017 -14.310 0.298 1.00 0.00 O ATOM 409 CB PRO A 26 -1.156 -11.973 2.137 1.00 0.00 C ATOM 410 CG PRO A 26 -2.592 -12.331 2.083 1.00 0.00 C ATOM 411 CD PRO A 26 -3.134 -11.693 0.838 1.00 0.00 C ATOM 0 HA PRO A 26 0.115 -11.275 0.487 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.582 -12.708 2.702 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.003 -11.009 2.621 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.723 -13.413 2.055 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -3.117 -11.969 2.967 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.879 -12.325 0.355 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.616 -10.739 1.053 1.00 0.00 H new ATOM 419 N PHE A 27 0.897 -13.363 -0.324 1.00 0.00 N ATOM 420 CA PHE A 27 1.458 -14.598 -0.787 1.00 0.00 C ATOM 421 C PHE A 27 2.693 -14.911 0.007 1.00 0.00 C ATOM 422 O PHE A 27 3.453 -14.008 0.368 1.00 0.00 O ATOM 423 CB PHE A 27 1.787 -14.540 -2.276 1.00 0.00 C ATOM 424 CG PHE A 27 0.598 -14.427 -3.185 1.00 0.00 C ATOM 425 CD1 PHE A 27 -0.059 -15.560 -3.630 1.00 0.00 C ATOM 426 CD2 PHE A 27 0.155 -13.194 -3.612 1.00 0.00 C ATOM 427 CE1 PHE A 27 -1.137 -15.461 -4.484 1.00 0.00 C ATOM 428 CE2 PHE A 27 -0.922 -13.087 -4.460 1.00 0.00 C ATOM 429 CZ PHE A 27 -1.567 -14.221 -4.899 1.00 0.00 C ATOM 0 H PHE A 27 1.501 -12.551 -0.451 1.00 0.00 H new ATOM 0 HA PHE A 27 0.719 -15.387 -0.646 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.444 -13.689 -2.455 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.346 -15.436 -2.544 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.276 -16.534 -3.305 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.660 -12.300 -3.276 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.642 -16.352 -4.826 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.262 -12.114 -4.782 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.410 -14.138 -5.569 1.00 0.00 H new ATOM 439 N ARG A 28 2.888 -16.173 0.284 1.00 0.00 N ATOM 440 CA ARG A 28 4.011 -16.621 1.063 1.00 0.00 C ATOM 441 C ARG A 28 5.303 -16.384 0.296 1.00 0.00 C ATOM 442 O ARG A 28 5.428 -16.798 -0.857 1.00 0.00 O ATOM 443 CB ARG A 28 3.864 -18.095 1.417 1.00 0.00 C ATOM 444 CG ARG A 28 2.581 -18.430 2.158 1.00 0.00 C ATOM 445 CD ARG A 28 2.531 -19.895 2.538 1.00 0.00 C ATOM 446 NE ARG A 28 3.570 -20.245 3.511 1.00 0.00 N ATOM 447 CZ ARG A 28 3.935 -21.490 3.833 1.00 0.00 C ATOM 448 NH1 ARG A 28 3.394 -22.529 3.205 1.00 0.00 N ATOM 449 NH2 ARG A 28 4.844 -21.689 4.778 1.00 0.00 N ATOM 0 H ARG A 28 2.269 -16.922 -0.026 1.00 0.00 H new ATOM 0 HA ARG A 28 4.043 -16.050 1.991 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.906 -18.684 0.501 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.714 -18.397 2.029 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.506 -17.817 3.056 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.723 -18.185 1.532 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.551 -20.128 2.954 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.651 -20.506 1.643 1.00 0.00 H new ATOM 0 HE ARG A 28 4.053 -19.478 3.979 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.698 -22.378 2.475 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.675 -23.478 3.453 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.263 -20.893 5.258 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.124 -22.638 5.025 1.00 0.00 H new ATOM 463 N ASN A 29 6.229 -15.686 0.929 1.00 0.00 N ATOM 464 CA ASN A 29 7.536 -15.313 0.361 1.00 0.00 C ATOM 465 C ASN A 29 7.388 -14.305 -0.770 1.00 0.00 C ATOM 466 O ASN A 29 8.288 -14.149 -1.601 1.00 0.00 O ATOM 467 CB ASN A 29 8.354 -16.530 -0.117 1.00 0.00 C ATOM 468 CG ASN A 29 8.803 -17.461 0.994 1.00 0.00 C ATOM 469 OD1 ASN A 29 8.979 -17.051 2.148 1.00 0.00 O ATOM 470 ND2 ASN A 29 9.023 -18.708 0.653 1.00 0.00 N ATOM 0 H ASN A 29 6.100 -15.347 1.882 1.00 0.00 H new ATOM 0 HA ASN A 29 8.091 -14.849 1.176 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.755 -17.097 -0.830 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.234 -16.173 -0.653 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.351 -19.377 1.350 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.866 -19.009 -0.309 1.00 0.00 H new ATOM 477 N LEU A 30 6.280 -13.596 -0.787 1.00 0.00 N ATOM 478 CA LEU A 30 6.040 -12.594 -1.796 1.00 0.00 C ATOM 479 C LEU A 30 5.355 -11.380 -1.206 1.00 0.00 C ATOM 480 O LEU A 30 4.149 -11.398 -0.913 1.00 0.00 O ATOM 481 CB LEU A 30 5.209 -13.138 -2.963 1.00 0.00 C ATOM 482 CG LEU A 30 4.780 -12.097 -4.017 1.00 0.00 C ATOM 483 CD1 LEU A 30 5.975 -11.522 -4.754 1.00 0.00 C ATOM 484 CD2 LEU A 30 3.770 -12.675 -4.985 1.00 0.00 C ATOM 0 H LEU A 30 5.527 -13.698 -0.106 1.00 0.00 H new ATOM 0 HA LEU A 30 7.016 -12.302 -2.183 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.783 -13.919 -3.462 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.313 -13.610 -2.559 1.00 0.00 H new ATOM 0 HG LEU A 30 4.298 -11.278 -3.483 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.633 -10.792 -5.488 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.642 -11.035 -4.042 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.510 -12.325 -5.262 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.489 -11.915 -5.714 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.208 -13.529 -5.501 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.884 -12.997 -4.437 1.00 0.00 H new ATOM 496 N LYS A 31 6.112 -10.344 -1.001 1.00 0.00 N ATOM 497 CA LYS A 31 5.552 -9.104 -0.561 1.00 0.00 C ATOM 498 C LYS A 31 5.045 -8.357 -1.762 1.00 0.00 C ATOM 499 O LYS A 31 5.830 -7.759 -2.521 1.00 0.00 O ATOM 500 CB LYS A 31 6.556 -8.247 0.214 1.00 0.00 C ATOM 501 CG LYS A 31 7.026 -8.853 1.521 1.00 0.00 C ATOM 502 CD LYS A 31 7.964 -7.907 2.248 1.00 0.00 C ATOM 503 CE LYS A 31 8.470 -8.498 3.558 1.00 0.00 C ATOM 504 NZ LYS A 31 9.249 -9.738 3.356 1.00 0.00 N ATOM 0 H LYS A 31 7.123 -10.334 -1.132 1.00 0.00 H new ATOM 0 HA LYS A 31 4.737 -9.322 0.129 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.424 -8.065 -0.420 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.103 -7.277 0.420 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.167 -9.077 2.153 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.534 -9.798 1.327 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.812 -7.672 1.605 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.448 -6.968 2.449 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.091 -7.762 4.069 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.622 -8.708 4.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.724 -9.998 4.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.610 -10.506 3.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.961 -9.584 2.614 1.00 0.00 H new ATOM 518 N LEU A 32 3.763 -8.463 -1.992 1.00 0.00 N ATOM 519 CA LEU A 32 3.139 -7.763 -3.063 1.00 0.00 C ATOM 520 C LEU A 32 3.004 -6.336 -2.581 1.00 0.00 C ATOM 521 O LEU A 32 2.210 -6.032 -1.684 1.00 0.00 O ATOM 522 CB LEU A 32 1.783 -8.437 -3.398 1.00 0.00 C ATOM 523 CG LEU A 32 1.034 -8.008 -4.676 1.00 0.00 C ATOM 524 CD1 LEU A 32 -0.080 -8.998 -4.951 1.00 0.00 C ATOM 525 CD2 LEU A 32 0.439 -6.610 -4.548 1.00 0.00 C ATOM 0 H LEU A 32 3.129 -9.039 -1.438 1.00 0.00 H new ATOM 0 HA LEU A 32 3.709 -7.782 -3.992 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.956 -9.511 -3.462 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.115 -8.271 -2.553 1.00 0.00 H new ATOM 0 HG LEU A 32 1.752 -7.992 -5.496 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.615 -8.702 -5.853 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.343 -9.993 -5.090 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.771 -9.012 -4.108 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.079 -6.349 -5.471 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.267 -6.590 -3.717 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.237 -5.890 -4.364 1.00 0.00 H new ATOM 537 N ILE A 33 3.822 -5.493 -3.123 1.00 0.00 N ATOM 538 CA ILE A 33 3.936 -4.151 -2.669 1.00 0.00 C ATOM 539 C ILE A 33 3.271 -3.171 -3.586 1.00 0.00 C ATOM 540 O ILE A 33 3.683 -2.966 -4.728 1.00 0.00 O ATOM 541 CB ILE A 33 5.423 -3.759 -2.379 1.00 0.00 C ATOM 542 CG1 ILE A 33 5.946 -4.516 -1.142 1.00 0.00 C ATOM 543 CG2 ILE A 33 5.606 -2.251 -2.207 1.00 0.00 C ATOM 544 CD1 ILE A 33 5.149 -4.255 0.134 1.00 0.00 C ATOM 0 H ILE A 33 4.437 -5.723 -3.904 1.00 0.00 H new ATOM 0 HA ILE A 33 3.396 -4.101 -1.723 1.00 0.00 H new ATOM 0 HB ILE A 33 6.010 -4.051 -3.250 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.934 -5.585 -1.352 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.986 -4.236 -0.971 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.655 -2.032 -2.008 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.296 -1.740 -3.119 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.998 -1.904 -1.372 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.582 -4.825 0.956 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.182 -3.192 0.372 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.114 -4.562 -0.014 1.00 0.00 H new ATOM 556 N LEU A 34 2.216 -2.615 -3.091 1.00 0.00 N ATOM 557 CA LEU A 34 1.527 -1.548 -3.733 1.00 0.00 C ATOM 558 C LEU A 34 1.406 -0.419 -2.756 1.00 0.00 C ATOM 559 O LEU A 34 0.323 -0.047 -2.318 1.00 0.00 O ATOM 560 CB LEU A 34 0.166 -1.969 -4.295 1.00 0.00 C ATOM 561 CG LEU A 34 0.185 -2.828 -5.552 1.00 0.00 C ATOM 562 CD1 LEU A 34 -1.218 -3.250 -5.932 1.00 0.00 C ATOM 563 CD2 LEU A 34 0.827 -2.085 -6.707 1.00 0.00 C ATOM 0 H LEU A 34 1.799 -2.899 -2.205 1.00 0.00 H new ATOM 0 HA LEU A 34 2.100 -1.228 -4.603 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.370 -2.514 -3.518 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.409 -1.068 -4.507 1.00 0.00 H new ATOM 0 HG LEU A 34 0.777 -3.718 -5.337 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.182 -3.863 -6.833 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.658 -3.826 -5.118 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.826 -2.365 -6.119 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.828 -2.720 -7.593 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.262 -1.176 -6.913 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.853 -1.824 -6.446 1.00 0.00 H new ATOM 575 N GLN A 35 2.542 0.028 -2.323 1.00 0.00 N ATOM 576 CA GLN A 35 2.637 1.146 -1.451 1.00 0.00 C ATOM 577 C GLN A 35 2.839 2.343 -2.319 1.00 0.00 C ATOM 578 O GLN A 35 3.705 2.336 -3.192 1.00 0.00 O ATOM 579 CB GLN A 35 3.823 1.009 -0.532 1.00 0.00 C ATOM 580 CG GLN A 35 3.817 -0.191 0.377 1.00 0.00 C ATOM 581 CD GLN A 35 5.099 -0.282 1.172 1.00 0.00 C ATOM 582 OE1 GLN A 35 6.079 -0.870 0.726 1.00 0.00 O ATOM 583 NE2 GLN A 35 5.106 0.259 2.356 1.00 0.00 N ATOM 0 H GLN A 35 3.442 -0.383 -2.572 1.00 0.00 H new ATOM 0 HA GLN A 35 1.740 1.225 -0.837 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.727 0.975 -1.140 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.886 1.906 0.084 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.968 -0.130 1.058 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.688 -1.098 -0.214 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.276 0.742 2.701 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.941 0.200 2.939 1.00 0.00 H new ATOM 592 N GLY A 36 2.024 3.306 -2.175 1.00 0.00 N ATOM 593 CA GLY A 36 2.169 4.457 -2.979 1.00 0.00 C ATOM 594 C GLY A 36 1.783 5.698 -2.282 1.00 0.00 C ATOM 595 O GLY A 36 1.626 5.721 -1.059 1.00 0.00 O ATOM 0 H GLY A 36 1.249 3.327 -1.512 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.206 4.537 -3.305 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.560 4.346 -3.876 1.00 0.00 H new ATOM 599 N CYS A 37 1.583 6.705 -3.056 1.00 0.00 N ATOM 600 CA CYS A 37 1.134 7.973 -2.588 1.00 0.00 C ATOM 601 C CYS A 37 -0.018 8.381 -3.493 1.00 0.00 C ATOM 602 O CYS A 37 0.071 8.213 -4.712 1.00 0.00 O ATOM 603 CB CYS A 37 2.271 9.003 -2.656 1.00 0.00 C ATOM 604 SG CYS A 37 3.799 8.543 -1.755 1.00 0.00 S ATOM 0 H CYS A 37 1.731 6.671 -4.065 1.00 0.00 H new ATOM 0 HA CYS A 37 0.814 7.921 -1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.523 9.173 -3.703 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.906 9.950 -2.259 1.00 0.00 H new ATOM 609 N SER A 38 -1.089 8.864 -2.927 1.00 0.00 N ATOM 610 CA SER A 38 -2.256 9.213 -3.691 1.00 0.00 C ATOM 611 C SER A 38 -2.780 10.581 -3.259 1.00 0.00 C ATOM 612 O SER A 38 -2.420 11.101 -2.196 1.00 0.00 O ATOM 613 CB SER A 38 -3.340 8.123 -3.521 1.00 0.00 C ATOM 614 OG SER A 38 -4.505 8.392 -4.291 1.00 0.00 O ATOM 0 H SER A 38 -1.178 9.027 -1.924 1.00 0.00 H new ATOM 0 HA SER A 38 -1.991 9.272 -4.747 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.929 7.157 -3.814 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.613 8.047 -2.468 1.00 0.00 H new ATOM 0 HG SER A 38 -5.161 7.677 -4.153 1.00 0.00 H new ATOM 620 N SER A 39 -3.591 11.161 -4.087 1.00 0.00 N ATOM 621 CA SER A 39 -4.210 12.420 -3.800 1.00 0.00 C ATOM 622 C SER A 39 -5.554 12.138 -3.105 1.00 0.00 C ATOM 623 O SER A 39 -6.138 13.005 -2.444 1.00 0.00 O ATOM 624 CB SER A 39 -4.399 13.198 -5.122 1.00 0.00 C ATOM 625 OG SER A 39 -4.844 14.533 -4.917 1.00 0.00 O ATOM 0 H SER A 39 -3.846 10.770 -4.994 1.00 0.00 H new ATOM 0 HA SER A 39 -3.594 13.031 -3.140 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.455 13.214 -5.667 1.00 0.00 H new ATOM 0 HB3 SER A 39 -5.120 12.672 -5.748 1.00 0.00 H new ATOM 0 HG SER A 39 -4.109 15.071 -4.555 1.00 0.00 H new ATOM 631 N SER A 40 -5.996 10.901 -3.212 1.00 0.00 N ATOM 632 CA SER A 40 -7.246 10.468 -2.651 1.00 0.00 C ATOM 633 C SER A 40 -7.033 9.152 -1.888 1.00 0.00 C ATOM 634 O SER A 40 -5.896 8.732 -1.680 1.00 0.00 O ATOM 635 CB SER A 40 -8.249 10.278 -3.790 1.00 0.00 C ATOM 636 OG SER A 40 -8.370 11.475 -4.558 1.00 0.00 O ATOM 0 H SER A 40 -5.486 10.164 -3.699 1.00 0.00 H new ATOM 0 HA SER A 40 -7.632 11.211 -1.953 1.00 0.00 H new ATOM 0 HB2 SER A 40 -7.927 9.458 -4.432 1.00 0.00 H new ATOM 0 HB3 SER A 40 -9.221 10.001 -3.383 1.00 0.00 H new ATOM 0 HG SER A 40 -9.014 11.335 -5.283 1.00 0.00 H new ATOM 642 N CYS A 41 -8.099 8.532 -1.466 1.00 0.00 N ATOM 643 CA CYS A 41 -8.025 7.267 -0.783 1.00 0.00 C ATOM 644 C CYS A 41 -8.840 6.227 -1.556 1.00 0.00 C ATOM 645 O CYS A 41 -9.624 6.584 -2.442 1.00 0.00 O ATOM 646 CB CYS A 41 -8.528 7.411 0.664 1.00 0.00 C ATOM 647 SG CYS A 41 -8.503 5.858 1.637 1.00 0.00 S ATOM 0 H CYS A 41 -9.047 8.889 -1.585 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.988 6.933 -0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.917 8.155 1.175 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -9.548 7.796 0.644 1.00 0.00 H new ATOM 652 N SER A 42 -8.641 4.971 -1.237 1.00 0.00 N ATOM 653 CA SER A 42 -9.299 3.876 -1.877 1.00 0.00 C ATOM 654 C SER A 42 -10.710 3.663 -1.338 1.00 0.00 C ATOM 655 O SER A 42 -11.079 4.187 -0.270 1.00 0.00 O ATOM 656 CB SER A 42 -8.472 2.629 -1.612 1.00 0.00 C ATOM 657 OG SER A 42 -8.208 2.500 -0.205 1.00 0.00 O ATOM 0 H SER A 42 -7.996 4.682 -0.502 1.00 0.00 H new ATOM 0 HA SER A 42 -9.386 4.088 -2.943 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.003 1.748 -1.972 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.533 2.683 -2.163 1.00 0.00 H new ATOM 0 HG SER A 42 -8.773 1.793 0.170 1.00 0.00 H new ATOM 663 N GLU A 43 -11.481 2.888 -2.074 1.00 0.00 N ATOM 664 CA GLU A 43 -12.811 2.464 -1.660 1.00 0.00 C ATOM 665 C GLU A 43 -12.712 1.211 -0.797 1.00 0.00 C ATOM 666 O GLU A 43 -13.614 0.891 -0.037 1.00 0.00 O ATOM 667 CB GLU A 43 -13.673 2.159 -2.885 1.00 0.00 C ATOM 668 CG GLU A 43 -13.032 1.173 -3.858 1.00 0.00 C ATOM 669 CD GLU A 43 -13.949 0.756 -4.967 1.00 0.00 C ATOM 670 OE1 GLU A 43 -14.421 1.623 -5.723 1.00 0.00 O ATOM 671 OE2 GLU A 43 -14.195 -0.454 -5.120 1.00 0.00 O ATOM 0 H GLU A 43 -11.202 2.529 -2.987 1.00 0.00 H new ATOM 0 HA GLU A 43 -13.269 3.270 -1.086 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -14.631 1.758 -2.553 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -13.883 3.090 -3.411 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -12.137 1.625 -4.286 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -12.711 0.288 -3.309 1.00 0.00 H new ATOM 678 N THR A 44 -11.606 0.521 -0.930 1.00 0.00 N ATOM 679 CA THR A 44 -11.381 -0.717 -0.238 1.00 0.00 C ATOM 680 C THR A 44 -10.512 -0.497 1.004 1.00 0.00 C ATOM 681 O THR A 44 -9.751 0.489 1.079 1.00 0.00 O ATOM 682 CB THR A 44 -10.723 -1.768 -1.191 1.00 0.00 C ATOM 683 OG1 THR A 44 -10.454 -2.988 -0.501 1.00 0.00 O ATOM 684 CG2 THR A 44 -9.430 -1.239 -1.795 1.00 0.00 C ATOM 0 H THR A 44 -10.831 0.809 -1.528 1.00 0.00 H new ATOM 0 HA THR A 44 -12.346 -1.104 0.088 1.00 0.00 H new ATOM 0 HB THR A 44 -11.435 -1.958 -1.994 1.00 0.00 H new ATOM 0 HG1 THR A 44 -10.044 -3.630 -1.118 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.999 -1.995 -2.452 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.639 -0.336 -2.369 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.724 -1.007 -0.998 1.00 0.00 H new ATOM 692 N GLU A 45 -10.634 -1.415 1.957 1.00 0.00 N ATOM 693 CA GLU A 45 -9.869 -1.400 3.194 1.00 0.00 C ATOM 694 C GLU A 45 -8.580 -2.163 2.998 1.00 0.00 C ATOM 695 O GLU A 45 -7.659 -2.052 3.802 1.00 0.00 O ATOM 696 CB GLU A 45 -10.654 -2.059 4.313 1.00 0.00 C ATOM 697 CG GLU A 45 -11.937 -1.363 4.684 1.00 0.00 C ATOM 698 CD GLU A 45 -12.724 -2.146 5.693 1.00 0.00 C ATOM 699 OE1 GLU A 45 -12.279 -2.266 6.850 1.00 0.00 O ATOM 700 OE2 GLU A 45 -13.792 -2.689 5.349 1.00 0.00 O ATOM 0 H GLU A 45 -11.279 -2.203 1.888 1.00 0.00 H new ATOM 0 HA GLU A 45 -9.662 -0.363 3.459 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.885 -3.083 4.020 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.020 -2.115 5.198 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -11.712 -0.375 5.086 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -12.541 -1.213 3.789 1.00 0.00 H new ATOM 707 N ASN A 46 -8.533 -2.948 1.916 1.00 0.00 N ATOM 708 CA ASN A 46 -7.346 -3.738 1.538 1.00 0.00 C ATOM 709 C ASN A 46 -6.165 -2.800 1.354 1.00 0.00 C ATOM 710 O ASN A 46 -4.992 -3.138 1.609 1.00 0.00 O ATOM 711 CB ASN A 46 -7.628 -4.466 0.225 1.00 0.00 C ATOM 712 CG ASN A 46 -6.479 -5.312 -0.246 1.00 0.00 C ATOM 713 OD1 ASN A 46 -5.599 -4.836 -0.951 1.00 0.00 O ATOM 714 ND2 ASN A 46 -6.491 -6.569 0.108 1.00 0.00 N ATOM 0 H ASN A 46 -9.317 -3.057 1.273 1.00 0.00 H new ATOM 0 HA ASN A 46 -7.118 -4.465 2.317 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -8.508 -5.098 0.350 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.869 -3.732 -0.544 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -5.748 -7.194 -0.204 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.243 -6.926 0.697 1.00 0.00 H new ATOM 721 N ASN A 47 -6.500 -1.626 0.911 1.00 0.00 N ATOM 722 CA ASN A 47 -5.586 -0.564 0.763 1.00 0.00 C ATOM 723 C ASN A 47 -5.837 0.411 1.866 1.00 0.00 C ATOM 724 O ASN A 47 -6.914 1.004 1.943 1.00 0.00 O ATOM 725 CB ASN A 47 -5.768 0.108 -0.592 1.00 0.00 C ATOM 726 CG ASN A 47 -4.913 1.347 -0.765 1.00 0.00 C ATOM 727 OD1 ASN A 47 -3.791 1.275 -1.215 1.00 0.00 O ATOM 728 ND2 ASN A 47 -5.455 2.487 -0.448 1.00 0.00 N ATOM 0 H ASN A 47 -7.453 -1.386 0.637 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.563 -0.936 0.813 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.525 -0.606 -1.379 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.817 0.378 -0.718 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -4.932 3.353 -0.577 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.402 2.514 -0.071 1.00 0.00 H new ATOM 735 N LYS A 48 -4.898 0.543 2.730 1.00 0.00 N ATOM 736 CA LYS A 48 -5.007 1.492 3.792 1.00 0.00 C ATOM 737 C LYS A 48 -4.450 2.803 3.323 1.00 0.00 C ATOM 738 O LYS A 48 -3.480 2.835 2.557 1.00 0.00 O ATOM 739 CB LYS A 48 -4.279 1.026 5.059 1.00 0.00 C ATOM 740 CG LYS A 48 -4.900 -0.184 5.753 1.00 0.00 C ATOM 741 CD LYS A 48 -6.340 0.093 6.184 1.00 0.00 C ATOM 742 CE LYS A 48 -6.916 -1.040 7.035 1.00 0.00 C ATOM 743 NZ LYS A 48 -6.877 -2.342 6.352 1.00 0.00 N ATOM 0 H LYS A 48 -4.033 0.002 2.727 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.059 1.599 4.055 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.247 0.787 4.800 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.247 1.855 5.767 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.879 -1.041 5.080 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.303 -0.450 6.625 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.376 1.024 6.750 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.962 0.233 5.300 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.357 -1.108 7.968 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.947 -0.803 7.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.688 -2.918 6.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.922 -2.196 5.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -5.993 -2.834 6.593 1.00 0.00 H new ATOM 757 N CYS A 49 -5.066 3.861 3.724 1.00 0.00 N ATOM 758 CA CYS A 49 -4.601 5.160 3.370 1.00 0.00 C ATOM 759 C CYS A 49 -4.396 5.934 4.633 1.00 0.00 C ATOM 760 O CYS A 49 -5.196 5.850 5.565 1.00 0.00 O ATOM 761 CB CYS A 49 -5.572 5.885 2.428 1.00 0.00 C ATOM 762 SG CYS A 49 -7.213 6.217 3.143 1.00 0.00 S ATOM 0 H CYS A 49 -5.904 3.852 4.305 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.663 5.071 2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -5.124 6.831 2.124 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.697 5.287 1.526 1.00 0.00 H new ATOM 767 N CYS A 50 -3.322 6.607 4.699 1.00 0.00 N ATOM 768 CA CYS A 50 -2.962 7.375 5.838 1.00 0.00 C ATOM 769 C CYS A 50 -2.352 8.674 5.348 1.00 0.00 C ATOM 770 O CYS A 50 -1.899 8.742 4.211 1.00 0.00 O ATOM 771 CB CYS A 50 -2.016 6.553 6.687 1.00 0.00 C ATOM 772 SG CYS A 50 -0.665 5.837 5.725 1.00 0.00 S ATOM 0 H CYS A 50 -2.639 6.647 3.943 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.819 7.627 6.463 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.602 7.181 7.476 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.573 5.753 7.175 1.00 0.00 H new ATOM 777 N SER A 51 -2.372 9.697 6.142 1.00 0.00 N ATOM 778 CA SER A 51 -1.943 10.996 5.679 1.00 0.00 C ATOM 779 C SER A 51 -0.717 11.536 6.443 1.00 0.00 C ATOM 780 O SER A 51 -0.513 12.762 6.526 1.00 0.00 O ATOM 781 CB SER A 51 -3.138 11.936 5.792 1.00 0.00 C ATOM 782 OG SER A 51 -3.748 11.837 7.077 1.00 0.00 O ATOM 0 H SER A 51 -2.679 9.667 7.114 1.00 0.00 H new ATOM 0 HA SER A 51 -1.611 10.918 4.644 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.815 12.962 5.617 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.868 11.695 5.020 1.00 0.00 H new ATOM 0 HG SER A 51 -4.511 12.451 7.125 1.00 0.00 H new ATOM 788 N THR A 52 0.128 10.647 6.938 1.00 0.00 N ATOM 789 CA THR A 52 1.284 11.067 7.717 1.00 0.00 C ATOM 790 C THR A 52 2.579 10.414 7.182 1.00 0.00 C ATOM 791 O THR A 52 2.545 9.359 6.564 1.00 0.00 O ATOM 792 CB THR A 52 1.094 10.679 9.195 1.00 0.00 C ATOM 793 OG1 THR A 52 -0.254 11.004 9.602 1.00 0.00 O ATOM 794 CG2 THR A 52 2.064 11.438 10.100 1.00 0.00 C ATOM 0 H THR A 52 0.038 9.638 6.817 1.00 0.00 H new ATOM 0 HA THR A 52 1.374 12.150 7.629 1.00 0.00 H new ATOM 0 HB THR A 52 1.286 9.610 9.290 1.00 0.00 H new ATOM 0 HG1 THR A 52 -0.380 10.757 10.542 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.903 11.141 11.136 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.089 11.206 9.811 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.893 12.510 9.999 1.00 0.00 H new ATOM 802 N ASP A 53 3.683 11.069 7.422 1.00 0.00 N ATOM 803 CA ASP A 53 5.013 10.602 7.034 1.00 0.00 C ATOM 804 C ASP A 53 5.279 9.171 7.484 1.00 0.00 C ATOM 805 O ASP A 53 5.115 8.834 8.667 1.00 0.00 O ATOM 806 CB ASP A 53 6.085 11.576 7.575 1.00 0.00 C ATOM 807 CG ASP A 53 7.365 10.914 8.049 1.00 0.00 C ATOM 808 OD1 ASP A 53 8.201 10.547 7.237 1.00 0.00 O ATOM 809 OD2 ASP A 53 7.564 10.779 9.277 1.00 0.00 O ATOM 0 H ASP A 53 3.697 11.967 7.905 1.00 0.00 H new ATOM 0 HA ASP A 53 5.063 10.590 5.945 1.00 0.00 H new ATOM 0 HB2 ASP A 53 6.332 12.293 6.792 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.657 12.142 8.403 1.00 0.00 H new ATOM 814 N ARG A 54 5.631 8.334 6.510 1.00 0.00 N ATOM 815 CA ARG A 54 5.995 6.938 6.711 1.00 0.00 C ATOM 816 C ARG A 54 4.898 6.107 7.381 1.00 0.00 C ATOM 817 O ARG A 54 5.176 5.085 8.009 1.00 0.00 O ATOM 818 CB ARG A 54 7.302 6.869 7.483 1.00 0.00 C ATOM 819 CG ARG A 54 8.496 7.333 6.676 1.00 0.00 C ATOM 820 CD ARG A 54 9.717 7.465 7.554 1.00 0.00 C ATOM 821 NE ARG A 54 9.536 8.556 8.502 1.00 0.00 N ATOM 822 CZ ARG A 54 10.161 8.710 9.662 1.00 0.00 C ATOM 823 NH1 ARG A 54 11.111 7.863 10.041 1.00 0.00 N ATOM 824 NH2 ARG A 54 9.829 9.733 10.430 1.00 0.00 N ATOM 0 H ARG A 54 5.671 8.619 5.532 1.00 0.00 H new ATOM 0 HA ARG A 54 6.125 6.487 5.727 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.219 7.481 8.381 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.469 5.843 7.811 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.695 6.624 5.872 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.274 8.292 6.208 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.892 6.532 8.090 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.598 7.649 6.940 1.00 0.00 H new ATOM 0 HE ARG A 54 8.859 9.276 8.248 1.00 0.00 H new ATOM 0 HH11 ARG A 54 11.368 7.082 9.437 1.00 0.00 H new ATOM 0 HH12 ARG A 54 11.583 7.993 10.936 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.105 10.385 10.127 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.296 9.871 11.326 1.00 0.00 H new ATOM 838 N CYS A 55 3.665 6.502 7.199 1.00 0.00 N ATOM 839 CA CYS A 55 2.541 5.800 7.808 1.00 0.00 C ATOM 840 C CYS A 55 2.202 4.486 7.073 1.00 0.00 C ATOM 841 O CYS A 55 1.688 3.538 7.676 1.00 0.00 O ATOM 842 CB CYS A 55 1.328 6.703 7.775 1.00 0.00 C ATOM 843 SG CYS A 55 0.818 7.130 6.081 1.00 0.00 S ATOM 0 H CYS A 55 3.402 7.309 6.633 1.00 0.00 H new ATOM 0 HA CYS A 55 2.821 5.547 8.830 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.500 6.212 8.287 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.546 7.618 8.326 1.00 0.00 H new ATOM 848 N ASN A 56 2.551 4.415 5.798 1.00 0.00 N ATOM 849 CA ASN A 56 2.135 3.306 4.913 1.00 0.00 C ATOM 850 C ASN A 56 3.102 2.113 4.971 1.00 0.00 C ATOM 851 O ASN A 56 3.266 1.386 3.997 1.00 0.00 O ATOM 852 CB ASN A 56 1.999 3.814 3.456 1.00 0.00 C ATOM 853 CG ASN A 56 3.321 4.178 2.780 1.00 0.00 C ATOM 854 OD1 ASN A 56 4.298 4.611 3.429 1.00 0.00 O ATOM 855 ND2 ASN A 56 3.357 4.025 1.475 1.00 0.00 N ATOM 0 H ASN A 56 3.129 5.116 5.336 1.00 0.00 H new ATOM 0 HA ASN A 56 1.168 2.952 5.271 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.503 3.046 2.863 1.00 0.00 H new ATOM 0 HB3 ASN A 56 1.350 4.690 3.450 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.203 4.263 0.957 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.539 3.669 0.981 1.00 0.00 H new ATOM 862 N LYS A 57 3.665 1.891 6.124 1.00 0.00 N ATOM 863 CA LYS A 57 4.634 0.834 6.338 1.00 0.00 C ATOM 864 C LYS A 57 3.953 -0.489 6.660 1.00 0.00 C ATOM 865 O LYS A 57 4.270 -1.510 6.016 1.00 0.00 O ATOM 866 CB LYS A 57 5.635 1.224 7.432 1.00 0.00 C ATOM 867 CG LYS A 57 5.011 1.625 8.771 1.00 0.00 C ATOM 868 CD LYS A 57 6.070 2.031 9.790 1.00 0.00 C ATOM 869 CE LYS A 57 7.011 0.882 10.141 1.00 0.00 C ATOM 870 NZ LYS A 57 6.305 -0.253 10.775 1.00 0.00 N ATOM 871 OXT LYS A 57 3.069 -0.509 7.545 1.00 0.00 O ATOM 0 H LYS A 57 3.467 2.442 6.959 1.00 0.00 H new ATOM 0 HA LYS A 57 5.187 0.697 5.409 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.310 0.385 7.600 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.242 2.054 7.069 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.319 2.453 8.616 1.00 0.00 H new ATOM 0 HG3 LYS A 57 4.428 0.792 9.164 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.650 2.864 9.394 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.580 2.386 10.697 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.510 0.536 9.236 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.787 1.245 10.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 7.001 -0.939 11.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.726 0.096 11.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.691 -0.715 10.074 1.00 0.00 H new