USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=19 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 23 THR OG1 : rot 14:sc= 1.08 USER MOD Set 1.2: A 46 ASN : amide:sc= 1.62 K(o=2.7,f=-9.4!) USER MOD Set 2.1: A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 39 SER OG : rot 180:sc= 0.0038 USER MOD Single : A 1 LEU N :NH3+ 168:sc= 0.0157 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -174:sc= 0.842 (180deg=0.57) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.528 F(o=-1.5,f=-0.53) USER MOD Single : A 6 HIS : no HD1:sc= -0.0607 X(o=-0.061,f=-0.058) 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= 0.538 K(o=0.54,f=-5.7!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS :FLIP no HD1:sc= -0.0391 F(o=-0.58,f=-0.039) USER MOD Single : A 22 ASN : amide:sc= -1.88 K(o=-1.9,f=-5.1!) USER MOD Single : A 25 MET CE :methyl -131:sc= -0.0126 (180deg=-0.269) USER MOD Single : A 29 ASN : amide:sc=-0.00656 K(o=-0.0066,f=-0.8) USER MOD Single : A 31 LYS NZ :NH3+ 172:sc=-0.000727 (180deg=-0.0636) USER MOD Single : A 35 GLN : amide:sc= -0.929 K(o=-0.93,f=-1.9!) USER MOD Single : A 38 SER OG : rot -108:sc= 0.556 USER MOD Single : A 40 SER OG : rot 180:sc= 0.0999 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.0976 USER MOD Single : A 47 ASN : amide:sc= -0.0278 K(o=-0.028,f=-3.9!) USER MOD Single : A 48 LYS NZ :NH3+ 175:sc= 1.21 (180deg=1.12) 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= 0.0928 K(o=0.093,f=-12!) USER MOD Single : A 57 LYS NZ :NH3+ 160:sc= -0.116 (180deg=-0.514) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.786 14.722 1.409 1.00 0.00 N ATOM 2 CA LEU A 1 4.611 13.668 2.384 1.00 0.00 C ATOM 3 C LEU A 1 5.621 12.585 2.026 1.00 0.00 C ATOM 4 O LEU A 1 5.851 12.320 0.844 1.00 0.00 O ATOM 5 CB LEU A 1 3.166 13.125 2.289 1.00 0.00 C ATOM 6 CG LEU A 1 2.460 12.726 3.595 1.00 0.00 C ATOM 7 CD1 LEU A 1 1.064 12.205 3.306 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.253 11.706 4.382 1.00 0.00 C ATOM 0 H1 LEU A 1 3.994 15.393 1.477 1.00 0.00 H new ATOM 0 H2 LEU A 1 5.679 15.221 1.594 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.810 14.311 0.454 1.00 0.00 H new ATOM 0 HA LEU A 1 4.769 14.018 3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.556 13.882 1.797 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.179 12.252 1.636 1.00 0.00 H new ATOM 0 HG LEU A 1 2.385 13.623 4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.578 11.927 4.241 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.481 12.982 2.811 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.129 11.331 2.657 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.716 11.454 5.296 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.387 10.807 3.781 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.228 12.121 4.637 1.00 0.00 H new ATOM 22 N LYS A 2 6.260 12.014 3.014 1.00 0.00 N ATOM 23 CA LYS A 2 7.250 10.978 2.790 1.00 0.00 C ATOM 24 C LYS A 2 6.732 9.620 3.250 1.00 0.00 C ATOM 25 O LYS A 2 6.452 9.418 4.435 1.00 0.00 O ATOM 26 CB LYS A 2 8.575 11.357 3.461 1.00 0.00 C ATOM 27 CG LYS A 2 8.435 11.800 4.902 1.00 0.00 C ATOM 28 CD LYS A 2 9.752 12.271 5.477 1.00 0.00 C ATOM 29 CE LYS A 2 9.545 12.929 6.828 1.00 0.00 C ATOM 30 NZ LYS A 2 8.630 14.098 6.736 1.00 0.00 N ATOM 0 H LYS A 2 6.114 12.249 3.996 1.00 0.00 H new ATOM 0 HA LYS A 2 7.439 10.893 1.720 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.249 10.501 3.419 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.043 12.159 2.890 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.703 12.605 4.965 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.052 10.973 5.501 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.432 11.426 5.580 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.222 12.977 4.792 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.136 12.201 7.529 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.507 13.250 7.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.592 14.582 7.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.980 14.757 6.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.677 13.773 6.476 1.00 0.00 H new ATOM 44 N CYS A 3 6.601 8.712 2.318 1.00 0.00 N ATOM 45 CA CYS A 3 6.058 7.396 2.583 1.00 0.00 C ATOM 46 C CYS A 3 6.796 6.320 1.810 1.00 0.00 C ATOM 47 O CYS A 3 7.586 6.614 0.894 1.00 0.00 O ATOM 48 CB CYS A 3 4.549 7.349 2.343 1.00 0.00 C ATOM 49 SG CYS A 3 3.589 8.333 3.540 1.00 0.00 S ATOM 0 H CYS A 3 6.869 8.862 1.345 1.00 0.00 H new ATOM 0 HA CYS A 3 6.214 7.186 3.641 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.338 7.710 1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.215 6.312 2.386 1.00 0.00 H new ATOM 54 N PHE A 4 6.580 5.081 2.193 1.00 0.00 N ATOM 55 CA PHE A 4 7.294 3.969 1.625 1.00 0.00 C ATOM 56 C PHE A 4 6.648 3.539 0.322 1.00 0.00 C ATOM 57 O PHE A 4 5.791 2.667 0.319 1.00 0.00 O ATOM 58 CB PHE A 4 7.305 2.780 2.599 1.00 0.00 C ATOM 59 CG PHE A 4 7.850 3.095 3.959 1.00 0.00 C ATOM 60 CD1 PHE A 4 7.016 3.537 4.964 1.00 0.00 C ATOM 61 CD2 PHE A 4 9.188 2.950 4.229 1.00 0.00 C ATOM 62 CE1 PHE A 4 7.511 3.825 6.209 1.00 0.00 C ATOM 63 CE2 PHE A 4 9.691 3.235 5.472 1.00 0.00 C ATOM 64 CZ PHE A 4 8.852 3.675 6.468 1.00 0.00 C ATOM 0 H PHE A 4 5.902 4.820 2.909 1.00 0.00 H new ATOM 0 HA PHE A 4 8.319 4.287 1.435 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.287 2.406 2.707 1.00 0.00 H new ATOM 0 HB3 PHE A 4 7.896 1.975 2.162 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.961 3.658 4.768 1.00 0.00 H new ATOM 0 HD2 PHE A 4 9.854 2.607 3.451 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.846 4.170 6.987 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.746 3.114 5.669 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.245 3.901 7.448 1.00 0.00 H new ATOM 74 N GLN A 5 6.974 4.205 -0.759 1.00 0.00 N ATOM 75 CA GLN A 5 6.439 3.804 -2.065 1.00 0.00 C ATOM 76 C GLN A 5 7.301 2.699 -2.667 1.00 0.00 C ATOM 77 O GLN A 5 6.806 1.703 -3.175 1.00 0.00 O ATOM 78 CB GLN A 5 6.293 5.035 -3.013 1.00 0.00 C ATOM 79 CG GLN A 5 5.779 4.748 -4.446 1.00 0.00 C ATOM 80 CD GLN A 5 6.838 4.220 -5.418 1.00 0.00 C ATOM 81 OE1 GLN A 5 8.052 4.700 -5.307 1.00 0.00 O flip ATOM 82 NE2 GLN A 5 6.541 3.431 -6.313 1.00 0.00 N flip ATOM 0 H GLN A 5 7.595 5.014 -0.776 1.00 0.00 H new ATOM 0 HA GLN A 5 5.436 3.399 -1.931 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.615 5.748 -2.544 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.265 5.523 -3.091 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.968 4.023 -4.387 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.357 5.666 -4.855 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.589 3.070 -6.380 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.246 3.137 -6.989 1.00 0.00 H new ATOM 91 N HIS A 6 8.589 2.842 -2.542 1.00 0.00 N ATOM 92 CA HIS A 6 9.499 1.860 -3.104 1.00 0.00 C ATOM 93 C HIS A 6 10.024 0.985 -1.964 1.00 0.00 C ATOM 94 O HIS A 6 11.047 0.329 -2.062 1.00 0.00 O ATOM 95 CB HIS A 6 10.642 2.580 -3.857 1.00 0.00 C ATOM 96 CG HIS A 6 11.504 1.676 -4.704 1.00 0.00 C ATOM 97 ND1 HIS A 6 12.880 1.662 -4.667 1.00 0.00 N ATOM 98 CD2 HIS A 6 11.149 0.764 -5.641 1.00 0.00 C ATOM 99 CE1 HIS A 6 13.315 0.768 -5.557 1.00 0.00 C ATOM 100 NE2 HIS A 6 12.301 0.190 -6.181 1.00 0.00 N ATOM 0 H HIS A 6 9.040 3.620 -2.061 1.00 0.00 H new ATOM 0 HA HIS A 6 8.989 1.222 -3.826 1.00 0.00 H new ATOM 0 HB2 HIS A 6 10.210 3.351 -4.495 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.276 3.087 -3.129 1.00 0.00 H new ATOM 0 HD2 HIS A 6 10.136 0.520 -5.925 1.00 0.00 H new ATOM 0 HE1 HIS A 6 14.355 0.546 -5.743 1.00 0.00 H new ATOM 0 HE2 HIS A 6 12.351 -0.526 -6.906 1.00 0.00 H new ATOM 108 N GLY A 7 9.300 1.002 -0.867 1.00 0.00 N ATOM 109 CA GLY A 7 9.691 0.256 0.310 1.00 0.00 C ATOM 110 C GLY A 7 10.492 1.124 1.239 1.00 0.00 C ATOM 111 O GLY A 7 10.530 0.908 2.438 1.00 0.00 O ATOM 0 H GLY A 7 8.432 1.528 -0.765 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.804 -0.116 0.824 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.279 -0.614 0.018 1.00 0.00 H new ATOM 115 N LYS A 8 11.152 2.094 0.662 1.00 0.00 N ATOM 116 CA LYS A 8 11.928 3.060 1.382 1.00 0.00 C ATOM 117 C LYS A 8 11.178 4.376 1.410 1.00 0.00 C ATOM 118 O LYS A 8 10.239 4.581 0.613 1.00 0.00 O ATOM 119 CB LYS A 8 13.328 3.245 0.751 1.00 0.00 C ATOM 120 CG LYS A 8 14.325 2.087 0.969 1.00 0.00 C ATOM 121 CD LYS A 8 13.867 0.768 0.356 1.00 0.00 C ATOM 122 CE LYS A 8 14.862 -0.347 0.623 1.00 0.00 C ATOM 123 NZ LYS A 8 14.373 -1.655 0.126 1.00 0.00 N ATOM 0 H LYS A 8 11.163 2.234 -0.348 1.00 0.00 H new ATOM 0 HA LYS A 8 12.078 2.701 2.400 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.205 3.395 -0.322 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.768 4.158 1.152 1.00 0.00 H new ATOM 0 HG2 LYS A 8 15.289 2.362 0.541 1.00 0.00 H new ATOM 0 HG3 LYS A 8 14.479 1.947 2.039 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.894 0.494 0.765 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.737 0.891 -0.719 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.812 -0.109 0.144 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.053 -0.414 1.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.081 -2.390 0.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.480 -1.895 0.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.215 -1.599 -0.900 1.00 0.00 H new ATOM 137 N VAL A 9 11.572 5.243 2.313 1.00 0.00 N ATOM 138 CA VAL A 9 10.952 6.547 2.485 1.00 0.00 C ATOM 139 C VAL A 9 11.269 7.457 1.298 1.00 0.00 C ATOM 140 O VAL A 9 12.405 7.921 1.138 1.00 0.00 O ATOM 141 CB VAL A 9 11.438 7.232 3.794 1.00 0.00 C ATOM 142 CG1 VAL A 9 10.756 8.572 4.004 1.00 0.00 C ATOM 143 CG2 VAL A 9 11.208 6.336 4.990 1.00 0.00 C ATOM 0 H VAL A 9 12.341 5.066 2.959 1.00 0.00 H new ATOM 0 HA VAL A 9 9.875 6.389 2.545 1.00 0.00 H new ATOM 0 HB VAL A 9 12.509 7.408 3.691 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.118 9.024 4.927 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.981 9.230 3.165 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.678 8.425 4.070 1.00 0.00 H new ATOM 0 HG21 VAL A 9 11.556 6.838 5.893 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.144 6.119 5.083 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.758 5.404 4.858 1.00 0.00 H new ATOM 153 N VAL A 10 10.294 7.685 0.467 1.00 0.00 N ATOM 154 CA VAL A 10 10.448 8.550 -0.676 1.00 0.00 C ATOM 155 C VAL A 10 9.503 9.730 -0.536 1.00 0.00 C ATOM 156 O VAL A 10 8.477 9.629 0.154 1.00 0.00 O ATOM 157 CB VAL A 10 10.209 7.823 -2.031 1.00 0.00 C ATOM 158 CG1 VAL A 10 11.177 6.662 -2.204 1.00 0.00 C ATOM 159 CG2 VAL A 10 8.779 7.342 -2.161 1.00 0.00 C ATOM 0 H VAL A 10 9.364 7.276 0.560 1.00 0.00 H new ATOM 0 HA VAL A 10 11.483 8.890 -0.693 1.00 0.00 H new ATOM 0 HB VAL A 10 10.392 8.548 -2.824 1.00 0.00 H new ATOM 0 HG11 VAL A 10 10.989 6.171 -3.159 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.201 7.036 -2.184 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.036 5.947 -1.394 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.650 6.839 -3.120 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.554 6.646 -1.353 1.00 0.00 H new ATOM 0 HG23 VAL A 10 8.102 8.194 -2.104 1.00 0.00 H new ATOM 169 N THR A 11 9.854 10.838 -1.113 1.00 0.00 N ATOM 170 CA THR A 11 9.029 12.000 -1.015 1.00 0.00 C ATOM 171 C THR A 11 7.985 12.004 -2.144 1.00 0.00 C ATOM 172 O THR A 11 8.320 12.114 -3.329 1.00 0.00 O ATOM 173 CB THR A 11 9.878 13.276 -1.060 1.00 0.00 C ATOM 174 OG1 THR A 11 10.972 13.146 -0.118 1.00 0.00 O ATOM 175 CG2 THR A 11 9.039 14.480 -0.667 1.00 0.00 C ATOM 0 H THR A 11 10.708 10.961 -1.657 1.00 0.00 H new ATOM 0 HA THR A 11 8.509 11.975 -0.058 1.00 0.00 H new ATOM 0 HB THR A 11 10.257 13.416 -2.072 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.522 13.957 -0.141 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.654 15.379 -0.703 1.00 0.00 H new ATOM 0 HG22 THR A 11 8.204 14.583 -1.360 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.656 14.342 0.344 1.00 0.00 H new ATOM 183 N CYS A 12 6.751 11.854 -1.769 1.00 0.00 N ATOM 184 CA CYS A 12 5.633 11.840 -2.687 1.00 0.00 C ATOM 185 C CYS A 12 5.299 13.282 -3.089 1.00 0.00 C ATOM 186 O CYS A 12 5.614 14.216 -2.338 1.00 0.00 O ATOM 187 CB CYS A 12 4.477 11.115 -1.991 1.00 0.00 C ATOM 188 SG CYS A 12 4.985 9.437 -1.424 1.00 0.00 S ATOM 0 H CYS A 12 6.478 11.734 -0.794 1.00 0.00 H new ATOM 0 HA CYS A 12 5.856 11.307 -3.611 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.137 11.702 -1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.633 11.030 -2.676 1.00 0.00 H new ATOM 193 N HIS A 13 4.714 13.488 -4.273 1.00 0.00 N ATOM 194 CA HIS A 13 4.479 14.849 -4.773 1.00 0.00 C ATOM 195 C HIS A 13 3.373 15.545 -3.970 1.00 0.00 C ATOM 196 O HIS A 13 2.630 14.899 -3.247 1.00 0.00 O ATOM 197 CB HIS A 13 4.145 14.843 -6.284 1.00 0.00 C ATOM 198 CG HIS A 13 4.290 16.193 -6.939 1.00 0.00 C ATOM 199 ND1 HIS A 13 3.251 16.922 -7.489 1.00 0.00 N ATOM 200 CD2 HIS A 13 5.395 16.955 -7.094 1.00 0.00 C ATOM 201 CE1 HIS A 13 3.748 18.081 -7.935 1.00 0.00 C ATOM 202 NE2 HIS A 13 5.051 18.149 -7.719 1.00 0.00 N ATOM 0 H HIS A 13 4.398 12.744 -4.895 1.00 0.00 H new ATOM 0 HA HIS A 13 5.401 15.415 -4.640 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.798 14.131 -6.789 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.123 14.490 -6.420 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.276 16.627 -7.545 1.00 0.00 H new ATOM 0 HD2 HIS A 13 6.391 16.680 -6.781 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.164 18.857 -8.408 1.00 0.00 H new ATOM 210 N ARG A 14 3.252 16.851 -4.134 1.00 0.00 N ATOM 211 CA ARG A 14 2.294 17.674 -3.386 1.00 0.00 C ATOM 212 C ARG A 14 0.829 17.363 -3.699 1.00 0.00 C ATOM 213 O ARG A 14 -0.068 17.845 -2.999 1.00 0.00 O ATOM 214 CB ARG A 14 2.589 19.158 -3.584 1.00 0.00 C ATOM 215 CG ARG A 14 3.902 19.610 -2.965 1.00 0.00 C ATOM 216 CD ARG A 14 3.864 19.489 -1.450 1.00 0.00 C ATOM 217 NE ARG A 14 5.122 19.891 -0.817 1.00 0.00 N ATOM 218 CZ ARG A 14 5.387 19.773 0.492 1.00 0.00 C ATOM 219 NH1 ARG A 14 4.468 19.261 1.324 1.00 0.00 N ATOM 220 NH2 ARG A 14 6.565 20.170 0.965 1.00 0.00 N ATOM 0 H ARG A 14 3.818 17.383 -4.795 1.00 0.00 H new ATOM 0 HA ARG A 14 2.433 17.415 -2.336 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.607 19.376 -4.652 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.775 19.741 -3.153 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.720 19.008 -3.360 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.103 20.644 -3.245 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.054 20.105 -1.061 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.639 18.458 -1.178 1.00 0.00 H new ATOM 0 HE ARG A 14 5.847 20.289 -1.414 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.563 18.960 0.962 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.674 19.173 2.319 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.263 20.562 0.333 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.771 20.082 1.960 1.00 0.00 H new ATOM 234 N ASP A 15 0.583 16.572 -4.732 1.00 0.00 N ATOM 235 CA ASP A 15 -0.792 16.151 -5.056 1.00 0.00 C ATOM 236 C ASP A 15 -1.181 15.072 -4.088 1.00 0.00 C ATOM 237 O ASP A 15 -2.336 14.945 -3.677 1.00 0.00 O ATOM 238 CB ASP A 15 -0.886 15.527 -6.457 1.00 0.00 C ATOM 239 CG ASP A 15 -0.438 16.405 -7.575 1.00 0.00 C ATOM 240 OD1 ASP A 15 -1.244 17.209 -8.078 1.00 0.00 O ATOM 241 OD2 ASP A 15 0.731 16.274 -8.009 1.00 0.00 O ATOM 0 H ASP A 15 1.300 16.207 -5.359 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.434 17.031 -5.007 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.290 14.615 -6.472 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.920 15.235 -6.638 1.00 0.00 H new ATOM 246 N MET A 16 -0.178 14.331 -3.696 1.00 0.00 N ATOM 247 CA MET A 16 -0.312 13.182 -2.866 1.00 0.00 C ATOM 248 C MET A 16 -0.554 13.552 -1.431 1.00 0.00 C ATOM 249 O MET A 16 0.354 13.952 -0.698 1.00 0.00 O ATOM 250 CB MET A 16 0.890 12.243 -3.054 1.00 0.00 C ATOM 251 CG MET A 16 0.812 11.449 -4.330 1.00 0.00 C ATOM 252 SD MET A 16 0.944 12.423 -5.818 1.00 0.00 S ATOM 253 CE MET A 16 0.377 11.188 -6.960 1.00 0.00 C ATOM 0 H MET A 16 0.788 14.526 -3.961 1.00 0.00 H new ATOM 0 HA MET A 16 -1.200 12.632 -3.177 1.00 0.00 H new ATOM 0 HB2 MET A 16 1.808 12.830 -3.052 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.947 11.558 -2.208 1.00 0.00 H new ATOM 0 HG2 MET A 16 1.607 10.703 -4.328 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.134 10.907 -4.348 1.00 0.00 H new ATOM 0 HE1 MET A 16 0.382 11.597 -7.970 1.00 0.00 H new ATOM 0 HE2 MET A 16 1.037 10.322 -6.916 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.636 10.886 -6.696 1.00 0.00 H new ATOM 263 N LYS A 17 -1.793 13.451 -1.052 1.00 0.00 N ATOM 264 CA LYS A 17 -2.224 13.789 0.273 1.00 0.00 C ATOM 265 C LYS A 17 -2.236 12.544 1.139 1.00 0.00 C ATOM 266 O LYS A 17 -2.130 12.622 2.368 1.00 0.00 O ATOM 267 CB LYS A 17 -3.625 14.400 0.202 1.00 0.00 C ATOM 268 CG LYS A 17 -4.161 14.936 1.520 1.00 0.00 C ATOM 269 CD LYS A 17 -5.547 15.517 1.342 1.00 0.00 C ATOM 270 CE LYS A 17 -6.109 16.033 2.647 1.00 0.00 C ATOM 271 NZ LYS A 17 -7.461 16.602 2.478 1.00 0.00 N ATOM 0 H LYS A 17 -2.544 13.127 -1.662 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.538 14.513 0.713 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.614 15.212 -0.525 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.316 13.645 -0.173 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.190 14.135 2.258 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.488 15.701 1.907 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.511 16.329 0.615 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.212 14.755 0.936 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.145 15.221 3.373 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.443 16.794 3.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.811 16.945 3.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.423 17.394 1.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.103 15.869 2.115 1.00 0.00 H new ATOM 285 N PHE A 18 -2.327 11.401 0.490 1.00 0.00 N ATOM 286 CA PHE A 18 -2.447 10.147 1.177 1.00 0.00 C ATOM 287 C PHE A 18 -1.378 9.189 0.711 1.00 0.00 C ATOM 288 O PHE A 18 -0.964 9.211 -0.452 1.00 0.00 O ATOM 289 CB PHE A 18 -3.816 9.503 0.889 1.00 0.00 C ATOM 290 CG PHE A 18 -5.009 10.359 1.213 1.00 0.00 C ATOM 291 CD1 PHE A 18 -5.530 11.222 0.263 1.00 0.00 C ATOM 292 CD2 PHE A 18 -5.616 10.289 2.451 1.00 0.00 C ATOM 293 CE1 PHE A 18 -6.625 11.997 0.539 1.00 0.00 C ATOM 294 CE2 PHE A 18 -6.719 11.070 2.737 1.00 0.00 C ATOM 295 CZ PHE A 18 -7.225 11.925 1.778 1.00 0.00 C ATOM 0 H PHE A 18 -2.319 11.323 -0.527 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.341 10.343 2.244 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.858 9.234 -0.167 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.890 8.576 1.457 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.066 11.285 -0.710 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.225 9.618 3.202 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.018 12.664 -0.214 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.185 11.012 3.710 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.088 12.536 1.998 1.00 0.00 H new ATOM 305 N CYS A 19 -0.948 8.380 1.594 1.00 0.00 N ATOM 306 CA CYS A 19 -0.056 7.316 1.303 1.00 0.00 C ATOM 307 C CYS A 19 -0.870 6.061 1.411 1.00 0.00 C ATOM 308 O CYS A 19 -1.794 5.999 2.233 1.00 0.00 O ATOM 309 CB CYS A 19 1.058 7.285 2.324 1.00 0.00 C ATOM 310 SG CYS A 19 1.940 8.857 2.506 1.00 0.00 S ATOM 0 H CYS A 19 -1.212 8.436 2.578 1.00 0.00 H new ATOM 0 HA CYS A 19 0.394 7.427 0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.642 7.000 3.291 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.772 6.511 2.043 1.00 0.00 H new ATOM 315 N TYR A 20 -0.602 5.088 0.601 1.00 0.00 N ATOM 316 CA TYR A 20 -1.383 3.901 0.658 1.00 0.00 C ATOM 317 C TYR A 20 -0.545 2.656 0.761 1.00 0.00 C ATOM 318 O TYR A 20 0.613 2.606 0.300 1.00 0.00 O ATOM 319 CB TYR A 20 -2.408 3.804 -0.497 1.00 0.00 C ATOM 320 CG TYR A 20 -1.844 3.761 -1.914 1.00 0.00 C ATOM 321 CD1 TYR A 20 -1.492 2.557 -2.514 1.00 0.00 C ATOM 322 CD2 TYR A 20 -1.703 4.915 -2.658 1.00 0.00 C ATOM 323 CE1 TYR A 20 -1.012 2.511 -3.805 1.00 0.00 C ATOM 324 CE2 TYR A 20 -1.231 4.877 -3.955 1.00 0.00 C ATOM 325 CZ TYR A 20 -0.886 3.677 -4.520 1.00 0.00 C ATOM 326 OH TYR A 20 -0.431 3.640 -5.816 1.00 0.00 O ATOM 0 H TYR A 20 0.141 5.093 -0.098 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.955 3.973 1.583 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.010 2.908 -0.343 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.083 4.657 -0.425 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.597 1.638 -1.956 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.967 5.865 -2.218 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.737 1.566 -4.251 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.134 5.791 -4.523 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.402 4.550 -6.179 1.00 0.00 H new ATOM 336 N HIS A 21 -1.113 1.692 1.409 1.00 0.00 N ATOM 337 CA HIS A 21 -0.563 0.385 1.539 1.00 0.00 C ATOM 338 C HIS A 21 -1.620 -0.585 1.084 1.00 0.00 C ATOM 339 O HIS A 21 -2.596 -0.820 1.790 1.00 0.00 O ATOM 340 CB HIS A 21 -0.162 0.093 3.006 1.00 0.00 C ATOM 341 CG HIS A 21 0.406 -1.297 3.249 1.00 0.00 C ATOM 342 ND1 HIS A 21 1.025 -2.166 2.400 1.00 0.00 N flip ATOM 343 CD2 HIS A 21 0.372 -1.929 4.466 1.00 0.00 C flip ATOM 344 CE1 HIS A 21 1.366 -3.321 3.093 1.00 0.00 C flip ATOM 345 NE2 HIS A 21 0.947 -3.124 4.337 1.00 0.00 N flip ATOM 0 H HIS A 21 -2.011 1.800 1.882 1.00 0.00 H new ATOM 0 HA HIS A 21 0.340 0.293 0.936 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.576 0.831 3.320 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.038 0.228 3.641 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.050 -1.526 5.375 1.00 0.00 H new ATOM 0 HE1 HIS A 21 1.866 -4.195 2.702 1.00 0.00 H new ATOM 0 HE2 HIS A 21 1.051 -3.799 5.095 1.00 0.00 H new ATOM 353 N ASN A 22 -1.470 -1.080 -0.099 1.00 0.00 N ATOM 354 CA ASN A 22 -2.385 -2.059 -0.620 1.00 0.00 C ATOM 355 C ASN A 22 -1.711 -3.389 -0.566 1.00 0.00 C ATOM 356 O ASN A 22 -0.713 -3.615 -1.257 1.00 0.00 O ATOM 357 CB ASN A 22 -2.829 -1.710 -2.046 1.00 0.00 C ATOM 358 CG ASN A 22 -3.804 -2.720 -2.651 1.00 0.00 C ATOM 359 OD1 ASN A 22 -5.011 -2.592 -2.500 1.00 0.00 O ATOM 360 ND2 ASN A 22 -3.302 -3.698 -3.363 1.00 0.00 N ATOM 0 H ASN A 22 -0.715 -0.823 -0.735 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.292 -2.078 -0.016 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.297 -0.725 -2.041 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.948 -1.641 -2.685 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.922 -4.376 -3.807 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.291 -3.782 -3.473 1.00 0.00 H new ATOM 367 N THR A 23 -2.223 -4.235 0.282 1.00 0.00 N ATOM 368 CA THR A 23 -1.653 -5.541 0.530 1.00 0.00 C ATOM 369 C THR A 23 -1.803 -6.496 -0.660 1.00 0.00 C ATOM 370 O THR A 23 -1.002 -7.427 -0.838 1.00 0.00 O ATOM 371 CB THR A 23 -2.286 -6.149 1.798 1.00 0.00 C ATOM 372 OG1 THR A 23 -3.731 -6.021 1.736 1.00 0.00 O ATOM 373 CG2 THR A 23 -1.788 -5.426 3.029 1.00 0.00 C ATOM 0 H THR A 23 -3.060 -4.040 0.831 1.00 0.00 H new ATOM 0 HA THR A 23 -0.582 -5.405 0.679 1.00 0.00 H new ATOM 0 HB THR A 23 -2.006 -7.201 1.854 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.999 -5.781 0.825 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.242 -5.865 3.917 1.00 0.00 H new ATOM 0 HG22 THR A 23 -0.704 -5.519 3.092 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.058 -4.372 2.966 1.00 0.00 H new ATOM 381 N GLY A 24 -2.822 -6.259 -1.454 1.00 0.00 N ATOM 382 CA GLY A 24 -3.098 -7.095 -2.578 1.00 0.00 C ATOM 383 C GLY A 24 -3.840 -8.322 -2.133 1.00 0.00 C ATOM 384 O GLY A 24 -4.453 -8.325 -1.058 1.00 0.00 O ATOM 0 H GLY A 24 -3.474 -5.484 -1.332 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.690 -6.548 -3.312 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.167 -7.380 -3.067 1.00 0.00 H new ATOM 388 N MET A 25 -3.825 -9.337 -2.926 1.00 0.00 N ATOM 389 CA MET A 25 -4.426 -10.583 -2.528 1.00 0.00 C ATOM 390 C MET A 25 -3.330 -11.492 -2.034 1.00 0.00 C ATOM 391 O MET A 25 -2.244 -11.497 -2.605 1.00 0.00 O ATOM 392 CB MET A 25 -5.221 -11.220 -3.671 1.00 0.00 C ATOM 393 CG MET A 25 -6.453 -10.421 -4.076 1.00 0.00 C ATOM 394 SD MET A 25 -7.677 -10.266 -2.749 1.00 0.00 S ATOM 395 CE MET A 25 -8.240 -11.964 -2.593 1.00 0.00 C ATOM 0 H MET A 25 -3.406 -9.339 -3.856 1.00 0.00 H new ATOM 0 HA MET A 25 -5.145 -10.406 -1.728 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.569 -11.331 -4.538 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.530 -12.222 -3.373 1.00 0.00 H new ATOM 0 HG2 MET A 25 -6.143 -9.425 -4.393 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.920 -10.899 -4.937 1.00 0.00 H new ATOM 0 HE1 MET A 25 -9.330 -11.988 -2.596 1.00 0.00 H new ATOM 0 HE2 MET A 25 -7.862 -12.551 -3.430 1.00 0.00 H new ATOM 0 HE3 MET A 25 -7.871 -12.385 -1.658 1.00 0.00 H new ATOM 405 N PRO A 26 -3.560 -12.220 -0.945 1.00 0.00 N ATOM 406 CA PRO A 26 -2.549 -13.077 -0.337 1.00 0.00 C ATOM 407 C PRO A 26 -2.115 -14.229 -1.237 1.00 0.00 C ATOM 408 O PRO A 26 -2.921 -15.087 -1.620 1.00 0.00 O ATOM 409 CB PRO A 26 -3.226 -13.608 0.931 1.00 0.00 C ATOM 410 CG PRO A 26 -4.677 -13.477 0.661 1.00 0.00 C ATOM 411 CD PRO A 26 -4.825 -12.267 -0.205 1.00 0.00 C ATOM 0 HA PRO A 26 -1.631 -12.522 -0.143 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.950 -14.645 1.123 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -2.932 -13.032 1.808 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.063 -14.365 0.161 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -5.238 -13.365 1.589 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.680 -12.355 -0.876 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -4.977 -11.365 0.388 1.00 0.00 H new ATOM 419 N PHE A 27 -0.860 -14.226 -1.580 1.00 0.00 N ATOM 420 CA PHE A 27 -0.252 -15.268 -2.369 1.00 0.00 C ATOM 421 C PHE A 27 1.021 -15.675 -1.680 1.00 0.00 C ATOM 422 O PHE A 27 1.699 -14.825 -1.081 1.00 0.00 O ATOM 423 CB PHE A 27 0.063 -14.799 -3.798 1.00 0.00 C ATOM 424 CG PHE A 27 -1.133 -14.420 -4.623 1.00 0.00 C ATOM 425 CD1 PHE A 27 -2.030 -15.378 -5.052 1.00 0.00 C ATOM 426 CD2 PHE A 27 -1.348 -13.104 -4.985 1.00 0.00 C ATOM 427 CE1 PHE A 27 -3.118 -15.029 -5.818 1.00 0.00 C ATOM 428 CE2 PHE A 27 -2.435 -12.749 -5.749 1.00 0.00 C ATOM 429 CZ PHE A 27 -3.320 -13.714 -6.166 1.00 0.00 C ATOM 0 H PHE A 27 -0.212 -13.484 -1.315 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.947 -16.104 -2.452 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.733 -13.941 -3.743 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.603 -15.593 -4.313 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.876 -16.413 -4.783 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.652 -12.343 -4.663 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -3.813 -15.787 -6.146 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.593 -11.716 -6.020 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.174 -13.440 -6.767 1.00 0.00 H new ATOM 439 N ARG A 28 1.345 -16.941 -1.720 1.00 0.00 N ATOM 440 CA ARG A 28 2.540 -17.424 -1.071 1.00 0.00 C ATOM 441 C ARG A 28 3.760 -16.961 -1.847 1.00 0.00 C ATOM 442 O ARG A 28 3.828 -17.152 -3.069 1.00 0.00 O ATOM 443 CB ARG A 28 2.548 -18.942 -0.949 1.00 0.00 C ATOM 444 CG ARG A 28 1.413 -19.545 -0.132 1.00 0.00 C ATOM 445 CD ARG A 28 1.639 -21.038 0.017 1.00 0.00 C ATOM 446 NE ARG A 28 0.575 -21.749 0.745 1.00 0.00 N ATOM 447 CZ ARG A 28 0.549 -23.092 0.922 1.00 0.00 C ATOM 448 NH1 ARG A 28 1.519 -23.849 0.427 1.00 0.00 N ATOM 449 NH2 ARG A 28 -0.451 -23.664 1.571 1.00 0.00 N ATOM 0 H ARG A 28 0.798 -17.659 -2.196 1.00 0.00 H new ATOM 0 HA ARG A 28 2.562 -17.015 -0.061 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.516 -19.369 -1.951 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.494 -19.247 -0.503 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.366 -19.073 0.849 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.458 -19.358 -0.622 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.739 -21.478 -0.975 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.585 -21.199 0.534 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.187 -21.198 1.139 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.288 -23.420 -0.089 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.496 -24.860 0.562 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.210 -23.093 1.943 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.463 -24.676 1.700 1.00 0.00 H new ATOM 463 N ASN A 29 4.677 -16.292 -1.139 1.00 0.00 N ATOM 464 CA ASN A 29 5.935 -15.734 -1.683 1.00 0.00 C ATOM 465 C ASN A 29 5.708 -14.516 -2.546 1.00 0.00 C ATOM 466 O ASN A 29 6.659 -13.886 -3.006 1.00 0.00 O ATOM 467 CB ASN A 29 6.774 -16.761 -2.450 1.00 0.00 C ATOM 468 CG ASN A 29 7.346 -17.857 -1.591 1.00 0.00 C ATOM 469 OD1 ASN A 29 7.631 -17.662 -0.399 1.00 0.00 O ATOM 470 ND2 ASN A 29 7.551 -19.006 -2.177 1.00 0.00 N ATOM 0 H ASN A 29 4.567 -16.115 -0.141 1.00 0.00 H new ATOM 0 HA ASN A 29 6.501 -15.433 -0.802 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.156 -17.210 -3.228 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.592 -16.244 -2.951 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.958 -19.780 -1.653 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.304 -19.129 -3.159 1.00 0.00 H new ATOM 477 N LEU A 30 4.471 -14.166 -2.749 1.00 0.00 N ATOM 478 CA LEU A 30 4.142 -13.047 -3.566 1.00 0.00 C ATOM 479 C LEU A 30 3.416 -12.012 -2.774 1.00 0.00 C ATOM 480 O LEU A 30 2.206 -12.108 -2.556 1.00 0.00 O ATOM 481 CB LEU A 30 3.333 -13.462 -4.811 1.00 0.00 C ATOM 482 CG LEU A 30 2.732 -12.321 -5.668 1.00 0.00 C ATOM 483 CD1 LEU A 30 3.800 -11.392 -6.215 1.00 0.00 C ATOM 484 CD2 LEU A 30 1.901 -12.885 -6.797 1.00 0.00 C ATOM 0 H LEU A 30 3.667 -14.651 -2.351 1.00 0.00 H new ATOM 0 HA LEU A 30 5.077 -12.614 -3.922 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.979 -14.063 -5.451 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.517 -14.108 -4.486 1.00 0.00 H new ATOM 0 HG LEU A 30 2.091 -11.732 -5.012 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.331 -10.608 -6.809 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.348 -10.941 -5.388 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.489 -11.959 -6.841 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.487 -12.068 -7.388 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.527 -13.511 -7.432 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.088 -13.484 -6.386 1.00 0.00 H new ATOM 496 N LYS A 31 4.157 -11.076 -2.276 1.00 0.00 N ATOM 497 CA LYS A 31 3.578 -9.933 -1.657 1.00 0.00 C ATOM 498 C LYS A 31 3.473 -8.878 -2.702 1.00 0.00 C ATOM 499 O LYS A 31 4.496 -8.351 -3.154 1.00 0.00 O ATOM 500 CB LYS A 31 4.419 -9.409 -0.500 1.00 0.00 C ATOM 501 CG LYS A 31 4.495 -10.322 0.708 1.00 0.00 C ATOM 502 CD LYS A 31 5.314 -9.685 1.830 1.00 0.00 C ATOM 503 CE LYS A 31 4.705 -8.361 2.308 1.00 0.00 C ATOM 504 NZ LYS A 31 3.346 -8.534 2.864 1.00 0.00 N ATOM 0 H LYS A 31 5.177 -11.084 -2.288 1.00 0.00 H new ATOM 0 HA LYS A 31 2.607 -10.206 -1.244 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.431 -9.226 -0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.014 -8.448 -0.184 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.489 -10.540 1.067 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.944 -11.273 0.421 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.379 -10.378 2.669 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.332 -9.510 1.481 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.352 -7.920 3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.667 -7.660 1.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.031 -7.642 3.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.690 -8.800 2.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.359 -9.282 3.587 1.00 0.00 H new ATOM 518 N LEU A 32 2.281 -8.612 -3.140 1.00 0.00 N ATOM 519 CA LEU A 32 2.084 -7.602 -4.125 1.00 0.00 C ATOM 520 C LEU A 32 2.180 -6.265 -3.432 1.00 0.00 C ATOM 521 O LEU A 32 1.286 -5.864 -2.684 1.00 0.00 O ATOM 522 CB LEU A 32 0.726 -7.787 -4.816 1.00 0.00 C ATOM 523 CG LEU A 32 0.364 -6.762 -5.896 1.00 0.00 C ATOM 524 CD1 LEU A 32 1.362 -6.800 -7.045 1.00 0.00 C ATOM 525 CD2 LEU A 32 -1.051 -7.001 -6.403 1.00 0.00 C ATOM 0 H LEU A 32 1.431 -9.082 -2.829 1.00 0.00 H new ATOM 0 HA LEU A 32 2.844 -7.665 -4.904 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.705 -8.779 -5.266 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.051 -7.767 -4.052 1.00 0.00 H new ATOM 0 HG LEU A 32 0.408 -5.769 -5.449 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.080 -6.062 -7.796 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.359 -6.572 -6.669 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.362 -7.793 -7.494 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.292 -6.264 -7.169 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.121 -8.003 -6.827 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.755 -6.907 -5.576 1.00 0.00 H new ATOM 537 N ILE A 33 3.273 -5.602 -3.646 1.00 0.00 N ATOM 538 CA ILE A 33 3.523 -4.366 -2.998 1.00 0.00 C ATOM 539 C ILE A 33 2.935 -3.232 -3.768 1.00 0.00 C ATOM 540 O ILE A 33 3.479 -2.780 -4.766 1.00 0.00 O ATOM 541 CB ILE A 33 5.044 -4.140 -2.686 1.00 0.00 C ATOM 542 CG1 ILE A 33 5.520 -5.142 -1.622 1.00 0.00 C ATOM 543 CG2 ILE A 33 5.345 -2.702 -2.236 1.00 0.00 C ATOM 544 CD1 ILE A 33 4.773 -5.026 -0.297 1.00 0.00 C ATOM 0 H ILE A 33 4.014 -5.908 -4.277 1.00 0.00 H new ATOM 0 HA ILE A 33 3.024 -4.407 -2.030 1.00 0.00 H new ATOM 0 HB ILE A 33 5.591 -4.305 -3.614 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.401 -6.154 -2.009 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.585 -4.992 -1.444 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.411 -2.600 -2.033 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.057 -2.006 -3.024 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.780 -2.478 -1.331 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.162 -5.763 0.406 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.912 -4.026 0.113 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.711 -5.206 -0.461 1.00 0.00 H new ATOM 556 N LEU A 34 1.782 -2.829 -3.352 1.00 0.00 N ATOM 557 CA LEU A 34 1.179 -1.667 -3.890 1.00 0.00 C ATOM 558 C LEU A 34 1.153 -0.599 -2.833 1.00 0.00 C ATOM 559 O LEU A 34 0.119 -0.245 -2.285 1.00 0.00 O ATOM 560 CB LEU A 34 -0.198 -1.940 -4.513 1.00 0.00 C ATOM 561 CG LEU A 34 -0.209 -2.765 -5.809 1.00 0.00 C ATOM 562 CD1 LEU A 34 -1.632 -2.985 -6.291 1.00 0.00 C ATOM 563 CD2 LEU A 34 0.619 -2.088 -6.897 1.00 0.00 C ATOM 0 H LEU A 34 1.235 -3.298 -2.630 1.00 0.00 H new ATOM 0 HA LEU A 34 1.781 -1.312 -4.726 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.811 -2.456 -3.774 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.678 -0.982 -4.713 1.00 0.00 H new ATOM 0 HG LEU A 34 0.240 -3.734 -5.592 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.618 -3.571 -7.210 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.196 -3.520 -5.527 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.104 -2.021 -6.482 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.594 -2.693 -7.803 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.206 -1.102 -7.108 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.650 -1.985 -6.558 1.00 0.00 H new ATOM 575 N GLN A 35 2.335 -0.204 -2.453 1.00 0.00 N ATOM 576 CA GLN A 35 2.534 0.864 -1.518 1.00 0.00 C ATOM 577 C GLN A 35 2.926 2.082 -2.301 1.00 0.00 C ATOM 578 O GLN A 35 3.961 2.087 -2.945 1.00 0.00 O ATOM 579 CB GLN A 35 3.653 0.529 -0.536 1.00 0.00 C ATOM 580 CG GLN A 35 3.412 -0.690 0.327 1.00 0.00 C ATOM 581 CD GLN A 35 4.580 -0.999 1.257 1.00 0.00 C ATOM 582 OE1 GLN A 35 4.839 -2.153 1.584 1.00 0.00 O ATOM 583 NE2 GLN A 35 5.287 0.016 1.695 1.00 0.00 N ATOM 0 H GLN A 35 3.201 -0.623 -2.791 1.00 0.00 H new ATOM 0 HA GLN A 35 1.618 1.027 -0.950 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.575 0.379 -1.098 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.813 1.389 0.115 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.512 -0.536 0.922 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.227 -1.552 -0.314 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.049 0.965 1.407 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.074 -0.144 2.324 1.00 0.00 H new ATOM 592 N GLY A 36 2.091 3.055 -2.323 1.00 0.00 N ATOM 593 CA GLY A 36 2.407 4.256 -3.029 1.00 0.00 C ATOM 594 C GLY A 36 1.839 5.442 -2.341 1.00 0.00 C ATOM 595 O GLY A 36 1.450 5.361 -1.173 1.00 0.00 O ATOM 0 H GLY A 36 1.181 3.050 -1.862 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.489 4.361 -3.109 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.016 4.199 -4.045 1.00 0.00 H new ATOM 599 N CYS A 37 1.769 6.521 -3.038 1.00 0.00 N ATOM 600 CA CYS A 37 1.128 7.700 -2.554 1.00 0.00 C ATOM 601 C CYS A 37 0.092 8.129 -3.564 1.00 0.00 C ATOM 602 O CYS A 37 0.298 7.979 -4.772 1.00 0.00 O ATOM 603 CB CYS A 37 2.135 8.813 -2.281 1.00 0.00 C ATOM 604 SG CYS A 37 3.273 8.484 -0.902 1.00 0.00 S ATOM 0 H CYS A 37 2.160 6.614 -3.975 1.00 0.00 H new ATOM 0 HA CYS A 37 0.643 7.485 -1.602 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.720 8.985 -3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.591 9.734 -2.074 1.00 0.00 H new ATOM 609 N SER A 38 -1.020 8.612 -3.099 1.00 0.00 N ATOM 610 CA SER A 38 -2.076 8.996 -3.975 1.00 0.00 C ATOM 611 C SER A 38 -2.623 10.352 -3.575 1.00 0.00 C ATOM 612 O SER A 38 -2.490 10.784 -2.416 1.00 0.00 O ATOM 613 CB SER A 38 -3.182 7.933 -3.979 1.00 0.00 C ATOM 614 OG SER A 38 -4.173 8.221 -4.951 1.00 0.00 O ATOM 0 H SER A 38 -1.217 8.749 -2.108 1.00 0.00 H new ATOM 0 HA SER A 38 -1.682 9.075 -4.988 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.747 6.954 -4.180 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.642 7.881 -2.992 1.00 0.00 H new ATOM 0 HG SER A 38 -4.995 8.513 -4.504 1.00 0.00 H new ATOM 620 N SER A 39 -3.180 11.028 -4.530 1.00 0.00 N ATOM 621 CA SER A 39 -3.781 12.304 -4.338 1.00 0.00 C ATOM 622 C SER A 39 -5.078 12.152 -3.546 1.00 0.00 C ATOM 623 O SER A 39 -5.318 12.877 -2.588 1.00 0.00 O ATOM 624 CB SER A 39 -4.028 12.886 -5.705 1.00 0.00 C ATOM 625 OG SER A 39 -2.868 12.709 -6.501 1.00 0.00 O ATOM 0 H SER A 39 -3.229 10.694 -5.493 1.00 0.00 H new ATOM 0 HA SER A 39 -3.135 12.970 -3.766 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.883 12.398 -6.173 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.271 13.946 -5.624 1.00 0.00 H new ATOM 0 HG SER A 39 -3.023 13.084 -7.393 1.00 0.00 H new ATOM 631 N SER A 40 -5.878 11.190 -3.921 1.00 0.00 N ATOM 632 CA SER A 40 -7.098 10.912 -3.228 1.00 0.00 C ATOM 633 C SER A 40 -7.007 9.473 -2.699 1.00 0.00 C ATOM 634 O SER A 40 -5.941 8.854 -2.787 1.00 0.00 O ATOM 635 CB SER A 40 -8.296 11.124 -4.173 1.00 0.00 C ATOM 636 OG SER A 40 -9.547 11.053 -3.487 1.00 0.00 O ATOM 0 H SER A 40 -5.698 10.579 -4.717 1.00 0.00 H new ATOM 0 HA SER A 40 -7.248 11.588 -2.386 1.00 0.00 H new ATOM 0 HB2 SER A 40 -8.205 12.096 -4.659 1.00 0.00 H new ATOM 0 HB3 SER A 40 -8.273 10.371 -4.960 1.00 0.00 H new ATOM 0 HG SER A 40 -10.278 11.195 -4.124 1.00 0.00 H new ATOM 642 N CYS A 41 -8.075 8.940 -2.180 1.00 0.00 N ATOM 643 CA CYS A 41 -8.022 7.627 -1.587 1.00 0.00 C ATOM 644 C CYS A 41 -9.087 6.699 -2.114 1.00 0.00 C ATOM 645 O CYS A 41 -10.260 7.087 -2.262 1.00 0.00 O ATOM 646 CB CYS A 41 -8.134 7.707 -0.062 1.00 0.00 C ATOM 647 SG CYS A 41 -8.373 6.078 0.742 1.00 0.00 S ATOM 0 H CYS A 41 -8.991 9.388 -2.153 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.053 7.214 -1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.232 8.171 0.336 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -8.969 8.358 0.199 1.00 0.00 H new ATOM 652 N SER A 42 -8.676 5.494 -2.419 1.00 0.00 N ATOM 653 CA SER A 42 -9.575 4.433 -2.735 1.00 0.00 C ATOM 654 C SER A 42 -9.885 3.741 -1.403 1.00 0.00 C ATOM 655 O SER A 42 -9.033 3.012 -0.860 1.00 0.00 O ATOM 656 CB SER A 42 -8.884 3.469 -3.703 1.00 0.00 C ATOM 657 OG SER A 42 -8.294 4.203 -4.782 1.00 0.00 O ATOM 0 H SER A 42 -7.692 5.227 -2.453 1.00 0.00 H new ATOM 0 HA SER A 42 -10.490 4.784 -3.212 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.118 2.899 -3.178 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.606 2.751 -4.092 1.00 0.00 H new ATOM 0 HG SER A 42 -7.852 3.581 -5.397 1.00 0.00 H new ATOM 663 N GLU A 43 -11.043 4.041 -0.832 1.00 0.00 N ATOM 664 CA GLU A 43 -11.378 3.541 0.484 1.00 0.00 C ATOM 665 C GLU A 43 -11.736 2.072 0.483 1.00 0.00 C ATOM 666 O GLU A 43 -12.722 1.648 -0.119 1.00 0.00 O ATOM 667 CB GLU A 43 -12.432 4.395 1.185 1.00 0.00 C ATOM 668 CG GLU A 43 -11.941 5.798 1.512 1.00 0.00 C ATOM 669 CD GLU A 43 -12.939 6.600 2.299 1.00 0.00 C ATOM 670 OE1 GLU A 43 -12.976 6.479 3.534 1.00 0.00 O ATOM 671 OE2 GLU A 43 -13.717 7.370 1.692 1.00 0.00 O ATOM 0 H GLU A 43 -11.760 4.626 -1.261 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.466 3.629 1.075 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -13.316 4.464 0.551 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -12.739 3.900 2.106 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.011 5.729 2.077 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.712 6.322 0.584 1.00 0.00 H new ATOM 678 N THR A 44 -10.900 1.312 1.142 1.00 0.00 N ATOM 679 CA THR A 44 -11.024 -0.110 1.269 1.00 0.00 C ATOM 680 C THR A 44 -10.097 -0.565 2.399 1.00 0.00 C ATOM 681 O THR A 44 -9.300 0.235 2.907 1.00 0.00 O ATOM 682 CB THR A 44 -10.683 -0.836 -0.087 1.00 0.00 C ATOM 683 OG1 THR A 44 -10.589 -2.261 0.070 1.00 0.00 O ATOM 684 CG2 THR A 44 -9.410 -0.313 -0.693 1.00 0.00 C ATOM 0 H THR A 44 -10.082 1.686 1.623 1.00 0.00 H new ATOM 0 HA THR A 44 -12.054 -0.375 1.508 1.00 0.00 H new ATOM 0 HB THR A 44 -11.511 -0.618 -0.762 1.00 0.00 H new ATOM 0 HG1 THR A 44 -10.378 -2.672 -0.794 1.00 0.00 H new ATOM 0 HG21 THR A 44 -9.209 -0.838 -1.627 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.513 0.754 -0.892 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.584 -0.475 -0.000 1.00 0.00 H new ATOM 692 N GLU A 45 -10.221 -1.802 2.811 1.00 0.00 N ATOM 693 CA GLU A 45 -9.412 -2.352 3.873 1.00 0.00 C ATOM 694 C GLU A 45 -8.109 -2.893 3.289 1.00 0.00 C ATOM 695 O GLU A 45 -7.079 -2.974 3.978 1.00 0.00 O ATOM 696 CB GLU A 45 -10.184 -3.477 4.569 1.00 0.00 C ATOM 697 CG GLU A 45 -9.528 -4.018 5.828 1.00 0.00 C ATOM 698 CD GLU A 45 -9.412 -2.970 6.902 1.00 0.00 C ATOM 699 OE1 GLU A 45 -10.431 -2.676 7.576 1.00 0.00 O ATOM 700 OE2 GLU A 45 -8.325 -2.409 7.093 1.00 0.00 O ATOM 0 H GLU A 45 -10.891 -2.462 2.416 1.00 0.00 H new ATOM 0 HA GLU A 45 -9.180 -1.575 4.601 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -11.179 -3.112 4.823 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.316 -4.298 3.864 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.108 -4.860 6.205 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.536 -4.398 5.584 1.00 0.00 H new ATOM 707 N ASN A 46 -8.151 -3.243 2.010 1.00 0.00 N ATOM 708 CA ASN A 46 -6.987 -3.815 1.343 1.00 0.00 C ATOM 709 C ASN A 46 -5.982 -2.709 1.062 1.00 0.00 C ATOM 710 O ASN A 46 -4.791 -2.834 1.363 1.00 0.00 O ATOM 711 CB ASN A 46 -7.405 -4.528 0.039 1.00 0.00 C ATOM 712 CG ASN A 46 -6.297 -5.390 -0.568 1.00 0.00 C ATOM 713 OD1 ASN A 46 -5.109 -5.112 -0.433 1.00 0.00 O ATOM 714 ND2 ASN A 46 -6.676 -6.450 -1.232 1.00 0.00 N ATOM 0 H ASN A 46 -8.974 -3.142 1.416 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.525 -4.560 1.991 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -8.273 -5.155 0.240 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.714 -3.780 -0.691 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -5.979 -7.066 -1.651 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.669 -6.662 -1.331 1.00 0.00 H new ATOM 721 N ASN A 47 -6.481 -1.627 0.512 1.00 0.00 N ATOM 722 CA ASN A 47 -5.692 -0.454 0.236 1.00 0.00 C ATOM 723 C ASN A 47 -5.897 0.538 1.343 1.00 0.00 C ATOM 724 O ASN A 47 -6.913 1.229 1.401 1.00 0.00 O ATOM 725 CB ASN A 47 -6.068 0.139 -1.126 1.00 0.00 C ATOM 726 CG ASN A 47 -5.400 1.456 -1.433 1.00 0.00 C ATOM 727 OD1 ASN A 47 -4.308 1.491 -1.970 1.00 0.00 O ATOM 728 ND2 ASN A 47 -6.075 2.536 -1.151 1.00 0.00 N ATOM 0 H ASN A 47 -7.460 -1.538 0.241 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.636 -0.719 0.190 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.809 -0.577 -1.906 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -7.149 0.275 -1.165 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.691 3.452 -1.381 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.987 2.464 -0.700 1.00 0.00 H new ATOM 735 N LYS A 48 -4.972 0.551 2.237 1.00 0.00 N ATOM 736 CA LYS A 48 -5.018 1.392 3.407 1.00 0.00 C ATOM 737 C LYS A 48 -4.450 2.762 3.106 1.00 0.00 C ATOM 738 O LYS A 48 -3.291 2.877 2.726 1.00 0.00 O ATOM 739 CB LYS A 48 -4.239 0.731 4.544 1.00 0.00 C ATOM 740 CG LYS A 48 -4.856 -0.570 5.021 1.00 0.00 C ATOM 741 CD LYS A 48 -4.049 -1.198 6.140 1.00 0.00 C ATOM 742 CE LYS A 48 -4.790 -2.366 6.780 1.00 0.00 C ATOM 743 NZ LYS A 48 -5.050 -3.481 5.848 1.00 0.00 N ATOM 0 H LYS A 48 -4.137 -0.033 2.185 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.058 1.517 3.709 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.218 0.540 4.212 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.177 1.424 5.383 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.873 -0.385 5.366 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.924 -1.268 4.186 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.092 -1.544 5.749 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.831 -0.446 6.898 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.208 -2.737 7.624 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.739 -2.009 7.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -5.479 -4.274 6.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.699 -3.164 5.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.155 -3.792 5.420 1.00 0.00 H new ATOM 757 N CYS A 49 -5.257 3.783 3.265 1.00 0.00 N ATOM 758 CA CYS A 49 -4.824 5.141 3.021 1.00 0.00 C ATOM 759 C CYS A 49 -4.563 5.823 4.332 1.00 0.00 C ATOM 760 O CYS A 49 -5.396 5.782 5.240 1.00 0.00 O ATOM 761 CB CYS A 49 -5.888 5.950 2.313 1.00 0.00 C ATOM 762 SG CYS A 49 -6.531 5.257 0.778 1.00 0.00 S ATOM 0 H CYS A 49 -6.228 3.699 3.566 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.929 5.087 2.401 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -6.722 6.093 3.000 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.480 6.938 2.098 1.00 0.00 H new ATOM 767 N CYS A 50 -3.457 6.453 4.430 1.00 0.00 N ATOM 768 CA CYS A 50 -3.101 7.187 5.600 1.00 0.00 C ATOM 769 C CYS A 50 -2.436 8.484 5.160 1.00 0.00 C ATOM 770 O CYS A 50 -1.939 8.565 4.055 1.00 0.00 O ATOM 771 CB CYS A 50 -2.191 6.335 6.459 1.00 0.00 C ATOM 772 SG CYS A 50 -0.724 5.743 5.581 1.00 0.00 S ATOM 0 H CYS A 50 -2.754 6.479 3.691 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.975 7.437 6.201 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.877 6.913 7.328 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.753 5.479 6.832 1.00 0.00 H new ATOM 777 N SER A 51 -2.458 9.489 5.979 1.00 0.00 N ATOM 778 CA SER A 51 -1.935 10.780 5.590 1.00 0.00 C ATOM 779 C SER A 51 -0.894 11.335 6.588 1.00 0.00 C ATOM 780 O SER A 51 -0.751 12.559 6.750 1.00 0.00 O ATOM 781 CB SER A 51 -3.122 11.721 5.392 1.00 0.00 C ATOM 782 OG SER A 51 -4.119 11.511 6.407 1.00 0.00 O ATOM 0 H SER A 51 -2.832 9.449 6.927 1.00 0.00 H new ATOM 0 HA SER A 51 -1.382 10.682 4.656 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.780 12.755 5.421 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.560 11.558 4.407 1.00 0.00 H new ATOM 0 HG SER A 51 -4.869 12.125 6.261 1.00 0.00 H new ATOM 788 N THR A 52 -0.129 10.446 7.191 1.00 0.00 N ATOM 789 CA THR A 52 0.900 10.831 8.148 1.00 0.00 C ATOM 790 C THR A 52 2.268 10.353 7.612 1.00 0.00 C ATOM 791 O THR A 52 2.324 9.429 6.801 1.00 0.00 O ATOM 792 CB THR A 52 0.610 10.193 9.529 1.00 0.00 C ATOM 793 OG1 THR A 52 -0.765 10.409 9.869 1.00 0.00 O ATOM 794 CG2 THR A 52 1.462 10.813 10.624 1.00 0.00 C ATOM 0 H THR A 52 -0.199 9.440 7.035 1.00 0.00 H new ATOM 0 HA THR A 52 0.909 11.914 8.271 1.00 0.00 H new ATOM 0 HB THR A 52 0.842 9.130 9.457 1.00 0.00 H new ATOM 0 HG1 THR A 52 -0.953 10.005 10.742 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.230 10.339 11.578 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.517 10.665 10.392 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.251 11.881 10.688 1.00 0.00 H new ATOM 802 N ASP A 53 3.344 10.960 8.062 1.00 0.00 N ATOM 803 CA ASP A 53 4.680 10.631 7.546 1.00 0.00 C ATOM 804 C ASP A 53 5.060 9.207 7.867 1.00 0.00 C ATOM 805 O ASP A 53 5.020 8.788 9.037 1.00 0.00 O ATOM 806 CB ASP A 53 5.778 11.585 8.055 1.00 0.00 C ATOM 807 CG ASP A 53 5.633 13.008 7.576 1.00 0.00 C ATOM 808 OD1 ASP A 53 6.078 13.326 6.454 1.00 0.00 O ATOM 809 OD2 ASP A 53 5.103 13.855 8.321 1.00 0.00 O ATOM 0 H ASP A 53 3.334 11.683 8.781 1.00 0.00 H new ATOM 0 HA ASP A 53 4.613 10.753 6.465 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.773 11.578 9.145 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.749 11.204 7.739 1.00 0.00 H new ATOM 814 N ARG A 54 5.400 8.459 6.813 1.00 0.00 N ATOM 815 CA ARG A 54 5.829 7.061 6.894 1.00 0.00 C ATOM 816 C ARG A 54 4.724 6.161 7.439 1.00 0.00 C ATOM 817 O ARG A 54 4.997 5.098 7.964 1.00 0.00 O ATOM 818 CB ARG A 54 7.093 6.925 7.759 1.00 0.00 C ATOM 819 CG ARG A 54 8.313 7.660 7.229 1.00 0.00 C ATOM 820 CD ARG A 54 9.514 7.395 8.118 1.00 0.00 C ATOM 821 NE ARG A 54 9.276 7.828 9.495 1.00 0.00 N ATOM 822 CZ ARG A 54 9.532 7.107 10.592 1.00 0.00 C ATOM 823 NH1 ARG A 54 10.081 5.897 10.498 1.00 0.00 N ATOM 824 NH2 ARG A 54 9.248 7.610 11.784 1.00 0.00 N ATOM 0 H ARG A 54 5.384 8.818 5.858 1.00 0.00 H new ATOM 0 HA ARG A 54 6.058 6.737 5.879 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.872 7.294 8.761 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.338 5.867 7.855 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.527 7.336 6.211 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.112 8.730 7.187 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.747 6.330 8.107 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.384 7.916 7.718 1.00 0.00 H new ATOM 0 HE ARG A 54 8.881 8.759 9.630 1.00 0.00 H new ATOM 0 HH11 ARG A 54 10.311 5.511 9.582 1.00 0.00 H new ATOM 0 HH12 ARG A 54 10.272 5.357 11.342 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.837 8.541 11.860 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.440 7.067 12.626 1.00 0.00 H new ATOM 838 N CYS A 55 3.485 6.557 7.255 1.00 0.00 N ATOM 839 CA CYS A 55 2.358 5.813 7.813 1.00 0.00 C ATOM 840 C CYS A 55 2.073 4.480 7.093 1.00 0.00 C ATOM 841 O CYS A 55 1.480 3.573 7.680 1.00 0.00 O ATOM 842 CB CYS A 55 1.118 6.671 7.765 1.00 0.00 C ATOM 843 SG CYS A 55 0.644 7.133 6.069 1.00 0.00 S ATOM 0 H CYS A 55 3.223 7.388 6.725 1.00 0.00 H new ATOM 0 HA CYS A 55 2.632 5.565 8.838 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.293 6.135 8.235 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.285 7.576 8.350 1.00 0.00 H new ATOM 848 N ASN A 56 2.509 4.336 5.849 1.00 0.00 N ATOM 849 CA ASN A 56 2.164 3.141 5.050 1.00 0.00 C ATOM 850 C ASN A 56 3.166 1.999 5.274 1.00 0.00 C ATOM 851 O ASN A 56 3.407 1.157 4.398 1.00 0.00 O ATOM 852 CB ASN A 56 2.018 3.488 3.546 1.00 0.00 C ATOM 853 CG ASN A 56 3.315 3.827 2.825 1.00 0.00 C ATOM 854 OD1 ASN A 56 4.281 4.339 3.417 1.00 0.00 O ATOM 855 ND2 ASN A 56 3.333 3.578 1.532 1.00 0.00 N ATOM 0 H ASN A 56 3.096 5.016 5.365 1.00 0.00 H new ATOM 0 HA ASN A 56 1.193 2.787 5.398 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.551 2.644 3.039 1.00 0.00 H new ATOM 0 HB3 ASN A 56 1.337 4.334 3.450 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.160 3.806 0.980 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.520 3.157 1.082 1.00 0.00 H new ATOM 862 N LYS A 57 3.681 1.947 6.474 1.00 0.00 N ATOM 863 CA LYS A 57 4.627 0.950 6.877 1.00 0.00 C ATOM 864 C LYS A 57 3.909 -0.248 7.478 1.00 0.00 C ATOM 865 O LYS A 57 4.161 -1.371 7.042 1.00 0.00 O ATOM 866 CB LYS A 57 5.658 1.528 7.849 1.00 0.00 C ATOM 867 CG LYS A 57 5.069 2.129 9.106 1.00 0.00 C ATOM 868 CD LYS A 57 6.133 2.768 9.964 1.00 0.00 C ATOM 869 CE LYS A 57 5.549 3.254 11.269 1.00 0.00 C ATOM 870 NZ LYS A 57 5.016 2.138 12.075 1.00 0.00 N ATOM 871 OXT LYS A 57 3.044 -0.073 8.370 1.00 0.00 O ATOM 0 H LYS A 57 3.447 2.612 7.211 1.00 0.00 H new ATOM 0 HA LYS A 57 5.169 0.613 5.993 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.355 0.739 8.131 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.236 2.294 7.332 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.320 2.874 8.838 1.00 0.00 H new ATOM 0 HG3 LYS A 57 4.557 1.354 9.676 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.928 2.049 10.162 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.585 3.603 9.429 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.316 3.781 11.838 1.00 0.00 H new ATOM 0 HE3 LYS A 57 4.753 3.971 11.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.938 2.434 13.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.076 1.870 11.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.658 1.322 12.006 1.00 0.00 H new TER 885 LYS A 57