USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 493 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 Single : A 0 MET CE :methyl 151:sc= 0 (180deg=-0.267) USER MOD Single : A 0 MET N :NH3+ -118:sc= 0.0197 (180deg=-0.207) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 1.92 K(o=1.9,f=-7.5!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.166 K(o=-0.17,f=-0.71) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.00613) USER MOD Single : A 24 MET CE :methyl -162:sc= -0.329 (180deg=-1.23) USER MOD Single : A 26 MET CE :methyl -160:sc= 0 (180deg=-0.214) USER MOD Single : A 27 MET CE :methyl -163:sc= -0.0432 (180deg=-0.355) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0.754 K(o=0.75,f=-3.3!) USER MOD Single : A 46 SER OG : rot -45:sc= 1.36 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -0.0381 K(o=-0.038,f=-3.5!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.51! USER MOD Single : A 60 ASN : amide:sc= -2.25! C(o=-2.3!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -12.346 11.732 0.560 1.00 0.00 N ATOM 2 CA MET A 0 -11.166 10.906 0.751 1.00 0.00 C ATOM 3 C MET A 0 -11.326 9.553 0.054 1.00 0.00 C ATOM 4 O MET A 0 -12.442 9.059 -0.100 1.00 0.00 O ATOM 5 CB MET A 0 -10.898 10.711 2.242 1.00 0.00 C ATOM 6 CG MET A 0 -10.472 11.975 2.975 1.00 0.00 C ATOM 7 SD MET A 0 -10.381 11.745 4.762 1.00 0.00 S ATOM 8 CE MET A 0 -9.906 13.388 5.292 1.00 0.00 C ATOM 0 H1 MET A 0 -12.085 12.595 0.041 1.00 0.00 H new ATOM 0 H2 MET A 0 -13.056 11.202 0.016 1.00 0.00 H new ATOM 0 H3 MET A 0 -12.742 11.991 1.486 1.00 0.00 H new ATOM 0 HA MET A 0 -10.313 11.416 0.303 1.00 0.00 H new ATOM 0 HB2 MET A 0 -11.800 10.319 2.713 1.00 0.00 H new ATOM 0 HB3 MET A 0 -10.121 9.956 2.363 1.00 0.00 H new ATOM 0 HG2 MET A 0 -9.498 12.295 2.604 1.00 0.00 H new ATOM 0 HG3 MET A 0 -11.177 12.775 2.751 1.00 0.00 H new ATOM 0 HE1 MET A 0 -10.290 13.572 6.296 1.00 0.00 H new ATOM 0 HE2 MET A 0 -8.819 13.468 5.299 1.00 0.00 H new ATOM 0 HE3 MET A 0 -10.320 14.126 4.605 1.00 0.00 H new ATOM 21 N LEU A 1 -10.194 8.994 -0.347 1.00 0.00 N ATOM 22 CA LEU A 1 -10.202 7.750 -1.099 1.00 0.00 C ATOM 23 C LEU A 1 -10.259 6.571 -0.125 1.00 0.00 C ATOM 24 O LEU A 1 -10.337 6.765 1.087 1.00 0.00 O ATOM 25 CB LEU A 1 -8.964 7.656 -2.001 1.00 0.00 C ATOM 26 CG LEU A 1 -8.859 8.743 -3.078 1.00 0.00 C ATOM 27 CD1 LEU A 1 -7.606 8.528 -3.916 1.00 0.00 C ATOM 28 CD2 LEU A 1 -10.103 8.718 -3.952 1.00 0.00 C ATOM 0 H LEU A 1 -9.267 9.378 -0.166 1.00 0.00 H new ATOM 0 HA LEU A 1 -11.082 7.723 -1.742 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -8.073 7.700 -1.375 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -8.963 6.681 -2.489 1.00 0.00 H new ATOM 0 HG LEU A 1 -8.787 9.720 -2.601 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.540 9.305 -4.678 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.726 8.574 -3.274 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.653 7.551 -4.397 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -10.026 9.491 -4.716 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.192 7.743 -4.430 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -10.984 8.902 -3.337 1.00 0.00 H new ATOM 40 N LYS A 2 -10.219 5.374 -0.692 1.00 0.00 N ATOM 41 CA LYS A 2 -10.182 4.165 0.114 1.00 0.00 C ATOM 42 C LYS A 2 -9.063 3.253 -0.394 1.00 0.00 C ATOM 43 O LYS A 2 -8.931 3.038 -1.599 1.00 0.00 O ATOM 44 CB LYS A 2 -11.530 3.443 0.077 1.00 0.00 C ATOM 45 CG LYS A 2 -12.102 3.251 -1.321 1.00 0.00 C ATOM 46 CD LYS A 2 -13.459 2.565 -1.274 1.00 0.00 C ATOM 47 CE LYS A 2 -14.022 2.354 -2.672 1.00 0.00 C ATOM 48 NZ LYS A 2 -15.383 1.753 -2.639 1.00 0.00 N ATOM 0 H LYS A 2 -10.211 5.215 -1.700 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.982 4.434 1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.418 2.466 0.548 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.246 4.006 0.675 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.198 4.219 -1.813 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.412 2.656 -1.920 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.365 1.604 -0.769 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.153 3.167 -0.687 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.060 3.309 -3.196 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.353 1.706 -3.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.730 1.626 -3.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.343 0.830 -2.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.028 2.383 -2.121 1.00 0.00 H new ATOM 61 N CYS A 3 -8.288 2.738 0.549 1.00 0.00 N ATOM 62 CA CYS A 3 -7.264 1.759 0.224 1.00 0.00 C ATOM 63 C CYS A 3 -7.509 0.511 1.076 1.00 0.00 C ATOM 64 O CYS A 3 -8.293 0.545 2.024 1.00 0.00 O ATOM 65 CB CYS A 3 -5.857 2.323 0.428 1.00 0.00 C ATOM 66 SG CYS A 3 -5.489 3.835 -0.532 1.00 0.00 S ATOM 0 H CYS A 3 -8.348 2.980 1.538 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.328 1.497 -0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.718 2.539 1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.131 1.555 0.162 1.00 0.00 H new ATOM 71 N ASN A 4 -6.823 -0.561 0.707 1.00 0.00 N ATOM 72 CA ASN A 4 -7.103 -1.864 1.288 1.00 0.00 C ATOM 73 C ASN A 4 -6.142 -2.114 2.451 1.00 0.00 C ATOM 74 O ASN A 4 -4.964 -1.766 2.375 1.00 0.00 O ATOM 75 CB ASN A 4 -7.006 -2.974 0.257 1.00 0.00 C ATOM 76 CG ASN A 4 -8.138 -2.983 -0.731 1.00 0.00 C ATOM 77 OD1 ASN A 4 -9.263 -2.576 -0.420 1.00 0.00 O ATOM 78 ND2 ASN A 4 -7.869 -3.523 -1.893 1.00 0.00 N ATOM 0 H ASN A 4 -6.075 -0.554 0.014 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.129 -1.866 1.657 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.065 -2.874 -0.284 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.978 -3.934 0.772 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.606 -3.624 -2.591 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.923 -3.843 -2.100 1.00 0.00 H new ATOM 85 N LYS A 5 -6.680 -2.715 3.503 1.00 0.00 N ATOM 86 CA LYS A 5 -5.861 -3.120 4.634 1.00 0.00 C ATOM 87 C LYS A 5 -5.014 -4.331 4.236 1.00 0.00 C ATOM 88 O LYS A 5 -5.094 -4.804 3.105 1.00 0.00 O ATOM 89 CB LYS A 5 -6.731 -3.443 5.849 1.00 0.00 C ATOM 90 CG LYS A 5 -7.518 -2.258 6.392 1.00 0.00 C ATOM 91 CD LYS A 5 -8.303 -2.639 7.639 1.00 0.00 C ATOM 92 CE LYS A 5 -9.154 -1.481 8.135 1.00 0.00 C ATOM 93 NZ LYS A 5 -9.968 -1.855 9.322 1.00 0.00 N ATOM 0 H LYS A 5 -7.672 -2.931 3.596 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.203 -2.297 4.911 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.430 -4.235 5.580 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.095 -3.835 6.642 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.835 -1.441 6.625 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.202 -1.892 5.627 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.942 -3.495 7.421 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.613 -2.948 8.424 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.509 -0.640 8.389 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.813 -1.147 7.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.533 -1.037 9.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.603 -2.641 9.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.339 -2.149 10.096 1.00 0.00 H new ATOM 106 N LEU A 6 -4.220 -4.794 5.191 1.00 0.00 N ATOM 107 CA LEU A 6 -3.661 -6.134 5.114 1.00 0.00 C ATOM 108 C LEU A 6 -4.798 -7.145 4.959 1.00 0.00 C ATOM 109 O LEU A 6 -4.656 -8.142 4.251 1.00 0.00 O ATOM 110 CB LEU A 6 -2.818 -6.440 6.358 1.00 0.00 C ATOM 111 CG LEU A 6 -2.144 -7.818 6.367 1.00 0.00 C ATOM 112 CD1 LEU A 6 -1.237 -7.963 5.153 1.00 0.00 C ATOM 113 CD2 LEU A 6 -1.354 -7.989 7.655 1.00 0.00 C ATOM 0 H LEU A 6 -3.951 -4.266 6.021 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.004 -6.203 4.247 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.047 -5.675 6.452 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.456 -6.359 7.238 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.906 -8.596 6.318 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.763 -8.944 5.168 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.828 -7.859 4.243 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.470 -7.189 5.177 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.875 -8.968 7.661 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.592 -7.212 7.720 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.028 -7.909 8.508 1.00 0.00 H new ATOM 125 N VAL A 7 -5.901 -6.857 5.635 1.00 0.00 N ATOM 126 CA VAL A 7 -7.116 -7.631 5.451 1.00 0.00 C ATOM 127 C VAL A 7 -7.783 -7.222 4.135 1.00 0.00 C ATOM 128 O VAL A 7 -8.201 -6.077 3.978 1.00 0.00 O ATOM 129 CB VAL A 7 -8.104 -7.435 6.617 1.00 0.00 C ATOM 130 CG1 VAL A 7 -9.381 -8.224 6.371 1.00 0.00 C ATOM 131 CG2 VAL A 7 -7.465 -7.854 7.932 1.00 0.00 C ATOM 0 H VAL A 7 -5.978 -6.097 6.311 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.843 -8.686 5.424 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.359 -6.377 6.679 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -10.068 -8.074 7.204 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.849 -7.880 5.449 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.143 -9.284 6.283 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.177 -7.709 8.745 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.182 -8.905 7.880 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.577 -7.248 8.115 1.00 0.00 H new ATOM 141 N PRO A 8 -7.864 -8.208 3.202 1.00 0.00 N ATOM 142 CA PRO A 8 -8.274 -7.916 1.838 1.00 0.00 C ATOM 143 C PRO A 8 -9.729 -7.450 1.792 1.00 0.00 C ATOM 144 O PRO A 8 -10.160 -6.845 0.811 1.00 0.00 O ATOM 145 CB PRO A 8 -8.061 -9.239 1.095 1.00 0.00 C ATOM 146 CG PRO A 8 -7.025 -9.953 1.895 1.00 0.00 C ATOM 147 CD PRO A 8 -7.306 -9.587 3.328 1.00 0.00 C ATOM 0 HA PRO A 8 -7.706 -7.103 1.385 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.985 -9.815 1.037 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.726 -9.070 0.072 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.086 -11.031 1.745 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.021 -9.647 1.601 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.016 -10.272 3.791 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.402 -9.606 3.937 1.00 0.00 H new ATOM 155 N ILE A 9 -10.448 -7.749 2.864 1.00 0.00 N ATOM 156 CA ILE A 9 -11.886 -7.539 2.883 1.00 0.00 C ATOM 157 C ILE A 9 -12.215 -6.377 3.820 1.00 0.00 C ATOM 158 O ILE A 9 -13.322 -6.296 4.352 1.00 0.00 O ATOM 159 CB ILE A 9 -12.645 -8.801 3.332 1.00 0.00 C ATOM 160 CG1 ILE A 9 -12.209 -9.213 4.741 1.00 0.00 C ATOM 161 CG2 ILE A 9 -12.416 -9.939 2.349 1.00 0.00 C ATOM 162 CD1 ILE A 9 -13.105 -10.251 5.379 1.00 0.00 C ATOM 0 H ILE A 9 -10.062 -8.135 3.726 1.00 0.00 H new ATOM 0 HA ILE A 9 -12.206 -7.307 1.867 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.711 -8.574 3.352 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.192 -9.602 4.697 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.184 -8.328 5.377 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -12.960 -10.823 2.682 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.772 -9.644 1.362 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.351 -10.166 2.297 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.732 -10.491 6.375 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -14.119 -9.858 5.457 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -13.111 -11.153 4.766 1.00 0.00 H new ATOM 174 N ALA A 10 -11.232 -5.505 3.997 1.00 0.00 N ATOM 175 CA ALA A 10 -11.429 -4.307 4.795 1.00 0.00 C ATOM 176 C ALA A 10 -10.563 -3.178 4.235 1.00 0.00 C ATOM 177 O ALA A 10 -9.421 -3.405 3.837 1.00 0.00 O ATOM 178 CB ALA A 10 -11.113 -4.611 6.260 1.00 0.00 C ATOM 0 H ALA A 10 -10.297 -5.605 3.601 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.468 -3.981 4.746 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.261 -3.712 6.858 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.775 -5.399 6.619 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.077 -4.939 6.348 1.00 0.00 H new ATOM 184 N TYR A 11 -11.139 -1.984 4.220 1.00 0.00 N ATOM 185 CA TYR A 11 -10.450 -0.828 3.672 1.00 0.00 C ATOM 186 C TYR A 11 -10.339 0.288 4.712 1.00 0.00 C ATOM 187 O TYR A 11 -11.118 0.337 5.663 1.00 0.00 O ATOM 188 CB TYR A 11 -11.177 -0.319 2.424 1.00 0.00 C ATOM 189 CG TYR A 11 -12.581 0.174 2.690 1.00 0.00 C ATOM 190 CD1 TYR A 11 -12.824 1.506 2.991 1.00 0.00 C ATOM 191 CD2 TYR A 11 -13.661 -0.694 2.638 1.00 0.00 C ATOM 192 CE1 TYR A 11 -14.104 1.962 3.236 1.00 0.00 C ATOM 193 CE2 TYR A 11 -14.947 -0.249 2.879 1.00 0.00 C ATOM 194 CZ TYR A 11 -15.165 1.079 3.178 1.00 0.00 C ATOM 195 OH TYR A 11 -16.443 1.528 3.419 1.00 0.00 O ATOM 0 H TYR A 11 -12.075 -1.793 4.578 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.442 -1.135 3.393 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.596 0.491 1.982 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -11.218 -1.121 1.687 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -11.997 2.199 3.035 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -13.494 -1.735 2.405 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.275 3.002 3.471 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.777 -0.938 2.833 1.00 0.00 H new ATOM 0 HH TYR A 11 -17.073 0.782 3.338 1.00 0.00 H new ATOM 205 N LYS A 12 -9.363 1.159 4.497 1.00 0.00 N ATOM 206 CA LYS A 12 -9.219 2.343 5.327 1.00 0.00 C ATOM 207 C LYS A 12 -9.533 3.587 4.491 1.00 0.00 C ATOM 208 O LYS A 12 -9.292 3.604 3.285 1.00 0.00 O ATOM 209 CB LYS A 12 -7.811 2.427 5.918 1.00 0.00 C ATOM 210 CG LYS A 12 -7.483 1.328 6.920 1.00 0.00 C ATOM 211 CD LYS A 12 -6.092 1.513 7.509 1.00 0.00 C ATOM 212 CE LYS A 12 -5.818 0.503 8.612 1.00 0.00 C ATOM 213 NZ LYS A 12 -4.493 0.723 9.253 1.00 0.00 N ATOM 0 H LYS A 12 -8.664 1.068 3.760 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.921 2.283 6.159 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.086 2.389 5.105 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.692 3.394 6.406 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.222 1.331 7.721 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.547 0.356 6.431 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.345 1.407 6.722 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.995 2.523 7.906 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.601 0.569 9.367 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.858 -0.505 8.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.346 0.013 9.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.743 0.635 8.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.463 1.675 9.670 1.00 0.00 H new ATOM 226 N THR A 13 -10.063 4.595 5.166 1.00 0.00 N ATOM 227 CA THR A 13 -10.250 5.895 4.544 1.00 0.00 C ATOM 228 C THR A 13 -8.929 6.669 4.519 1.00 0.00 C ATOM 229 O THR A 13 -8.255 6.786 5.541 1.00 0.00 O ATOM 230 CB THR A 13 -11.318 6.726 5.278 1.00 0.00 C ATOM 231 OG1 THR A 13 -12.561 6.014 5.283 1.00 0.00 O ATOM 232 CG2 THR A 13 -11.511 8.070 4.592 1.00 0.00 C ATOM 0 H THR A 13 -10.369 4.539 6.137 1.00 0.00 H new ATOM 0 HA THR A 13 -10.592 5.722 3.524 1.00 0.00 H new ATOM 0 HB THR A 13 -10.985 6.896 6.302 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.239 6.543 5.752 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.269 8.644 5.124 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.570 8.620 4.597 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.832 7.910 3.563 1.00 0.00 H new ATOM 240 N CYS A 14 -8.601 7.176 3.342 1.00 0.00 N ATOM 241 CA CYS A 14 -7.309 7.808 3.132 1.00 0.00 C ATOM 242 C CYS A 14 -7.298 9.141 3.882 1.00 0.00 C ATOM 243 O CYS A 14 -8.324 9.813 3.974 1.00 0.00 O ATOM 244 CB CYS A 14 -6.999 7.985 1.644 1.00 0.00 C ATOM 245 SG CYS A 14 -6.681 6.430 0.734 1.00 0.00 S ATOM 0 H CYS A 14 -9.207 7.163 2.522 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.520 7.166 3.524 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.835 8.501 1.172 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.128 8.632 1.544 1.00 0.00 H new ATOM 250 N PRO A 15 -6.097 9.494 4.412 1.00 0.00 N ATOM 251 CA PRO A 15 -5.895 10.806 5.003 1.00 0.00 C ATOM 252 C PRO A 15 -5.870 11.893 3.928 1.00 0.00 C ATOM 253 O PRO A 15 -5.555 11.621 2.770 1.00 0.00 O ATOM 254 CB PRO A 15 -4.554 10.681 5.734 1.00 0.00 C ATOM 255 CG PRO A 15 -3.782 9.694 4.928 1.00 0.00 C ATOM 256 CD PRO A 15 -4.799 8.703 4.429 1.00 0.00 C ATOM 0 HA PRO A 15 -6.699 11.098 5.679 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.039 11.640 5.786 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.691 10.336 6.759 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.268 10.180 4.099 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.019 9.204 5.533 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.543 8.333 3.436 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.868 7.835 5.085 1.00 0.00 H new ATOM 264 N GLU A 16 -6.205 13.104 4.348 1.00 0.00 N ATOM 265 CA GLU A 16 -6.197 14.240 3.442 1.00 0.00 C ATOM 266 C GLU A 16 -4.804 14.426 2.838 1.00 0.00 C ATOM 267 O GLU A 16 -3.800 14.340 3.543 1.00 0.00 O ATOM 268 CB GLU A 16 -6.638 15.512 4.170 1.00 0.00 C ATOM 269 CG GLU A 16 -6.698 16.752 3.289 1.00 0.00 C ATOM 270 CD GLU A 16 -7.189 17.947 4.060 1.00 0.00 C ATOM 271 OE1 GLU A 16 -7.477 17.802 5.223 1.00 0.00 O ATOM 272 OE2 GLU A 16 -7.168 19.027 3.518 1.00 0.00 O ATOM 0 H GLU A 16 -6.484 13.323 5.304 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.904 14.044 2.635 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.622 15.343 4.607 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.951 15.700 4.995 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.708 16.960 2.883 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.358 16.567 2.442 1.00 0.00 H new ATOM 280 N GLY A 17 -4.786 14.678 1.537 1.00 0.00 N ATOM 281 CA GLY A 17 -3.539 14.947 0.843 1.00 0.00 C ATOM 282 C GLY A 17 -3.019 13.692 0.142 1.00 0.00 C ATOM 283 O GLY A 17 -2.215 13.782 -0.784 1.00 0.00 O ATOM 0 H GLY A 17 -5.616 14.701 0.945 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.690 15.740 0.111 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.794 15.306 1.553 1.00 0.00 H new ATOM 287 N LYS A 18 -3.498 12.550 0.610 1.00 0.00 N ATOM 288 CA LYS A 18 -3.139 11.280 0.000 1.00 0.00 C ATOM 289 C LYS A 18 -4.144 10.948 -1.104 1.00 0.00 C ATOM 290 O LYS A 18 -5.290 11.393 -1.060 1.00 0.00 O ATOM 291 CB LYS A 18 -3.095 10.165 1.048 1.00 0.00 C ATOM 292 CG LYS A 18 -1.924 10.258 2.016 1.00 0.00 C ATOM 293 CD LYS A 18 -1.834 11.640 2.644 1.00 0.00 C ATOM 294 CE LYS A 18 -0.748 11.697 3.709 1.00 0.00 C ATOM 295 NZ LYS A 18 -0.606 13.060 4.288 1.00 0.00 N ATOM 0 H LYS A 18 -4.132 12.476 1.405 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.143 11.362 -0.435 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.024 10.182 1.618 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.052 9.204 0.536 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.036 9.507 2.798 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.996 10.034 1.490 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.626 12.380 1.871 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.794 11.903 3.087 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.982 10.988 4.503 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.202 11.387 3.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.144 13.055 5.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.358 13.733 3.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.505 13.347 4.726 1.00 0.00 H new ATOM 308 N ASN A 19 -3.678 10.168 -2.068 1.00 0.00 N ATOM 309 CA ASN A 19 -4.415 9.989 -3.307 1.00 0.00 C ATOM 310 C ASN A 19 -4.086 8.616 -3.898 1.00 0.00 C ATOM 311 O ASN A 19 -4.907 8.023 -4.596 1.00 0.00 O ATOM 312 CB ASN A 19 -4.117 11.092 -4.305 1.00 0.00 C ATOM 313 CG ASN A 19 -4.836 10.934 -5.617 1.00 0.00 C ATOM 314 OD1 ASN A 19 -6.070 10.977 -5.680 1.00 0.00 O ATOM 315 ND2 ASN A 19 -4.076 10.668 -6.648 1.00 0.00 N ATOM 0 H ASN A 19 -2.799 9.653 -2.016 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.481 10.043 -3.085 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.390 12.051 -3.865 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.043 11.121 -4.491 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -4.498 10.484 -7.558 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.062 10.645 -6.542 1.00 0.00 H new ATOM 322 N LEU A 20 -2.884 8.150 -3.594 1.00 0.00 N ATOM 323 CA LEU A 20 -2.442 6.851 -4.075 1.00 0.00 C ATOM 324 C LEU A 20 -2.706 5.796 -2.999 1.00 0.00 C ATOM 325 O LEU A 20 -2.826 6.125 -1.819 1.00 0.00 O ATOM 326 CB LEU A 20 -0.955 6.892 -4.451 1.00 0.00 C ATOM 327 CG LEU A 20 -0.542 8.064 -5.351 1.00 0.00 C ATOM 328 CD1 LEU A 20 0.921 7.924 -5.751 1.00 0.00 C ATOM 329 CD2 LEU A 20 -1.436 8.100 -6.582 1.00 0.00 C ATOM 0 H LEU A 20 -2.202 8.648 -3.021 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.002 6.589 -4.972 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.366 6.933 -3.535 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.698 5.960 -4.954 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.659 9.000 -4.805 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.205 8.760 -6.390 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.544 7.922 -4.857 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.062 6.989 -6.293 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.142 8.933 -7.221 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.333 7.166 -7.134 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.474 8.227 -6.274 1.00 0.00 H new ATOM 341 N CYS A 21 -2.788 4.551 -3.443 1.00 0.00 N ATOM 342 CA CYS A 21 -2.749 3.425 -2.527 1.00 0.00 C ATOM 343 C CYS A 21 -1.410 2.708 -2.703 1.00 0.00 C ATOM 344 O CYS A 21 -0.937 2.536 -3.827 1.00 0.00 O ATOM 345 CB CYS A 21 -3.934 2.482 -2.738 1.00 0.00 C ATOM 346 SG CYS A 21 -5.577 3.237 -2.454 1.00 0.00 S ATOM 0 H CYS A 21 -2.881 4.297 -4.426 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.835 3.785 -1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.898 2.098 -3.758 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.823 1.627 -2.071 1.00 0.00 H new ATOM 351 N TYR A 22 -0.834 2.307 -1.578 1.00 0.00 N ATOM 352 CA TYR A 22 0.469 1.667 -1.591 1.00 0.00 C ATOM 353 C TYR A 22 0.411 0.290 -0.926 1.00 0.00 C ATOM 354 O TYR A 22 -0.400 0.065 -0.028 1.00 0.00 O ATOM 355 CB TYR A 22 1.503 2.551 -0.890 1.00 0.00 C ATOM 356 CG TYR A 22 1.436 2.494 0.621 1.00 0.00 C ATOM 357 CD1 TYR A 22 2.147 1.538 1.329 1.00 0.00 C ATOM 358 CD2 TYR A 22 0.660 3.398 1.332 1.00 0.00 C ATOM 359 CE1 TYR A 22 2.089 1.481 2.709 1.00 0.00 C ATOM 360 CE2 TYR A 22 0.594 3.351 2.711 1.00 0.00 C ATOM 361 CZ TYR A 22 1.310 2.390 3.396 1.00 0.00 C ATOM 362 OH TYR A 22 1.249 2.339 4.770 1.00 0.00 O ATOM 0 H TYR A 22 -1.247 2.414 -0.652 1.00 0.00 H new ATOM 0 HA TYR A 22 0.768 1.530 -2.630 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.500 2.251 -1.211 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.362 3.583 -1.211 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.757 0.825 0.793 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.098 4.151 0.799 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.650 0.730 3.246 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.014 4.062 3.250 1.00 0.00 H new ATOM 0 HH TYR A 22 0.658 3.049 5.098 1.00 0.00 H new ATOM 372 N LYS A 23 1.280 -0.594 -1.393 1.00 0.00 N ATOM 373 CA LYS A 23 1.501 -1.858 -0.711 1.00 0.00 C ATOM 374 C LYS A 23 3.004 -2.106 -0.578 1.00 0.00 C ATOM 375 O LYS A 23 3.770 -1.796 -1.489 1.00 0.00 O ATOM 376 CB LYS A 23 0.825 -3.008 -1.460 1.00 0.00 C ATOM 377 CG LYS A 23 1.292 -3.180 -2.900 1.00 0.00 C ATOM 378 CD LYS A 23 0.670 -4.412 -3.539 1.00 0.00 C ATOM 379 CE LYS A 23 -0.839 -4.435 -3.346 1.00 0.00 C ATOM 380 NZ LYS A 23 -1.470 -5.593 -4.037 1.00 0.00 N ATOM 0 H LYS A 23 1.839 -0.460 -2.235 1.00 0.00 H new ATOM 0 HA LYS A 23 1.057 -1.808 0.283 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.008 -3.936 -0.918 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.253 -2.844 -1.457 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.028 -2.295 -3.479 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.378 -3.264 -2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.903 -4.428 -4.604 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.108 -5.310 -3.103 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.068 -4.479 -2.281 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.268 -3.508 -3.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.483 -5.404 -4.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.014 -5.737 -4.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.354 -6.448 -3.457 1.00 0.00 H new ATOM 393 N MET A 24 3.380 -2.663 0.563 1.00 0.00 N ATOM 394 CA MET A 24 4.784 -2.908 0.850 1.00 0.00 C ATOM 395 C MET A 24 5.079 -4.409 0.906 1.00 0.00 C ATOM 396 O MET A 24 4.299 -5.176 1.468 1.00 0.00 O ATOM 397 CB MET A 24 5.176 -2.237 2.165 1.00 0.00 C ATOM 398 CG MET A 24 4.995 -0.726 2.179 1.00 0.00 C ATOM 399 SD MET A 24 5.748 0.051 3.623 1.00 0.00 S ATOM 400 CE MET A 24 4.708 -0.589 4.932 1.00 0.00 C ATOM 0 H MET A 24 2.737 -2.952 1.300 1.00 0.00 H new ATOM 0 HA MET A 24 5.379 -2.479 0.044 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.582 -2.669 2.970 1.00 0.00 H new ATOM 0 HB3 MET A 24 6.220 -2.468 2.379 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.432 -0.303 1.274 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.931 -0.491 2.158 1.00 0.00 H new ATOM 0 HE1 MET A 24 4.827 0.026 5.824 1.00 0.00 H new ATOM 0 HE2 MET A 24 3.666 -0.567 4.612 1.00 0.00 H new ATOM 0 HE3 MET A 24 4.997 -1.615 5.157 1.00 0.00 H new ATOM 410 N PHE A 25 6.205 -4.780 0.318 1.00 0.00 N ATOM 411 CA PHE A 25 6.661 -6.159 0.379 1.00 0.00 C ATOM 412 C PHE A 25 7.947 -6.274 1.203 1.00 0.00 C ATOM 413 O PHE A 25 8.602 -5.271 1.481 1.00 0.00 O ATOM 414 CB PHE A 25 6.949 -6.599 -1.059 1.00 0.00 C ATOM 415 CG PHE A 25 5.722 -6.582 -1.972 1.00 0.00 C ATOM 416 CD1 PHE A 25 5.048 -7.735 -2.225 1.00 0.00 C ATOM 417 CD2 PHE A 25 5.306 -5.413 -2.528 1.00 0.00 C ATOM 418 CE1 PHE A 25 3.907 -7.719 -3.073 1.00 0.00 C ATOM 419 CE2 PHE A 25 4.166 -5.397 -3.376 1.00 0.00 C ATOM 420 CZ PHE A 25 3.492 -6.551 -3.631 1.00 0.00 C ATOM 0 H PHE A 25 6.816 -4.151 -0.203 1.00 0.00 H new ATOM 0 HA PHE A 25 5.901 -6.783 0.850 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.713 -5.946 -1.482 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.364 -7.607 -1.044 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.379 -8.663 -1.782 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.842 -4.497 -2.325 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.370 -8.634 -3.274 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.835 -4.469 -3.818 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.627 -6.539 -4.277 1.00 0.00 H new ATOM 430 N MET A 26 8.269 -7.507 1.566 1.00 0.00 N ATOM 431 CA MET A 26 9.596 -7.814 2.073 1.00 0.00 C ATOM 432 C MET A 26 10.310 -8.816 1.163 1.00 0.00 C ATOM 433 O MET A 26 9.683 -9.728 0.625 1.00 0.00 O ATOM 434 CB MET A 26 9.500 -8.358 3.497 1.00 0.00 C ATOM 435 CG MET A 26 8.942 -7.371 4.512 1.00 0.00 C ATOM 436 SD MET A 26 8.829 -8.069 6.172 1.00 0.00 S ATOM 437 CE MET A 26 8.170 -6.675 7.081 1.00 0.00 C ATOM 0 H MET A 26 7.635 -8.304 1.519 1.00 0.00 H new ATOM 0 HA MET A 26 10.182 -6.895 2.086 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.871 -9.248 3.491 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.493 -8.671 3.821 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.576 -6.485 4.537 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.952 -7.046 4.191 1.00 0.00 H new ATOM 0 HE1 MET A 26 8.370 -6.807 8.144 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.644 -5.757 6.734 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.094 -6.611 6.919 1.00 0.00 H new ATOM 447 N MET A 27 11.612 -8.614 1.018 1.00 0.00 N ATOM 448 CA MET A 27 12.392 -9.400 0.079 1.00 0.00 C ATOM 449 C MET A 27 12.102 -10.893 0.240 1.00 0.00 C ATOM 450 O MET A 27 12.239 -11.662 -0.711 1.00 0.00 O ATOM 451 CB MET A 27 13.881 -9.122 0.270 1.00 0.00 C ATOM 452 CG MET A 27 14.348 -7.782 -0.281 1.00 0.00 C ATOM 453 SD MET A 27 14.095 -7.636 -2.061 1.00 0.00 S ATOM 454 CE MET A 27 15.249 -8.863 -2.668 1.00 0.00 C ATOM 0 H MET A 27 12.146 -7.916 1.536 1.00 0.00 H new ATOM 0 HA MET A 27 12.106 -9.109 -0.932 1.00 0.00 H new ATOM 0 HB2 MET A 27 14.112 -9.163 1.334 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.451 -9.917 -0.211 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.812 -6.979 0.225 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.406 -7.650 -0.056 1.00 0.00 H new ATOM 0 HE1 MET A 27 15.437 -8.693 -3.728 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.186 -8.786 -2.116 1.00 0.00 H new ATOM 0 HE3 MET A 27 14.828 -9.859 -2.529 1.00 0.00 H new ATOM 464 N SER A 28 11.707 -11.260 1.450 1.00 0.00 N ATOM 465 CA SER A 28 11.201 -12.598 1.698 1.00 0.00 C ATOM 466 C SER A 28 9.958 -12.856 0.844 1.00 0.00 C ATOM 467 O SER A 28 10.027 -13.559 -0.164 1.00 0.00 O ATOM 468 CB SER A 28 10.889 -12.778 3.172 1.00 0.00 C ATOM 469 OG SER A 28 10.390 -14.057 3.453 1.00 0.00 O ATOM 0 H SER A 28 11.727 -10.653 2.270 1.00 0.00 H new ATOM 0 HA SER A 28 11.966 -13.323 1.421 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.792 -12.605 3.757 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.160 -12.029 3.482 1.00 0.00 H new ATOM 0 HG SER A 28 10.204 -14.132 4.412 1.00 0.00 H new ATOM 475 N ASP A 29 8.851 -12.271 1.277 1.00 0.00 N ATOM 476 CA ASP A 29 7.573 -12.513 0.626 1.00 0.00 C ATOM 477 C ASP A 29 7.326 -11.428 -0.423 1.00 0.00 C ATOM 478 O ASP A 29 6.682 -10.420 -0.140 1.00 0.00 O ATOM 479 CB ASP A 29 6.437 -12.545 1.650 1.00 0.00 C ATOM 480 CG ASP A 29 5.084 -12.945 1.077 1.00 0.00 C ATOM 481 OD1 ASP A 29 5.015 -13.214 -0.099 1.00 0.00 O ATOM 482 OD2 ASP A 29 4.169 -13.132 1.843 1.00 0.00 O ATOM 0 H ASP A 29 8.812 -11.630 2.070 1.00 0.00 H new ATOM 0 HA ASP A 29 7.602 -13.486 0.135 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.701 -13.242 2.446 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.348 -11.559 2.106 1.00 0.00 H new ATOM 488 N LEU A 30 7.855 -11.670 -1.615 1.00 0.00 N ATOM 489 CA LEU A 30 7.616 -10.775 -2.735 1.00 0.00 C ATOM 490 C LEU A 30 6.225 -11.049 -3.313 1.00 0.00 C ATOM 491 O LEU A 30 5.660 -10.203 -4.005 1.00 0.00 O ATOM 492 CB LEU A 30 8.700 -10.951 -3.806 1.00 0.00 C ATOM 493 CG LEU A 30 9.937 -10.059 -3.635 1.00 0.00 C ATOM 494 CD1 LEU A 30 9.824 -9.251 -2.349 1.00 0.00 C ATOM 495 CD2 LEU A 30 11.189 -10.922 -3.622 1.00 0.00 C ATOM 0 H LEU A 30 8.448 -12.472 -1.829 1.00 0.00 H new ATOM 0 HA LEU A 30 7.659 -9.742 -2.389 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.020 -11.993 -3.808 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.259 -10.751 -4.783 1.00 0.00 H new ATOM 0 HG LEU A 30 10.001 -9.362 -4.471 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.706 -8.621 -2.236 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.933 -8.624 -2.390 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.751 -9.929 -1.499 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.067 -10.288 -3.501 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.135 -11.629 -2.794 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.264 -11.469 -4.562 1.00 0.00 H new ATOM 507 N THR A 31 5.715 -12.234 -3.007 1.00 0.00 N ATOM 508 CA THR A 31 4.484 -12.698 -3.623 1.00 0.00 C ATOM 509 C THR A 31 3.285 -11.927 -3.069 1.00 0.00 C ATOM 510 O THR A 31 2.416 -11.495 -3.824 1.00 0.00 O ATOM 511 CB THR A 31 4.271 -14.206 -3.397 1.00 0.00 C ATOM 512 OG1 THR A 31 5.361 -14.936 -3.973 1.00 0.00 O ATOM 513 CG2 THR A 31 2.968 -14.662 -4.035 1.00 0.00 C ATOM 0 H THR A 31 6.132 -12.885 -2.342 1.00 0.00 H new ATOM 0 HA THR A 31 4.570 -12.519 -4.695 1.00 0.00 H new ATOM 0 HB THR A 31 4.224 -14.394 -2.324 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.225 -15.896 -3.827 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.834 -15.730 -3.865 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.135 -14.117 -3.591 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.000 -14.466 -5.107 1.00 0.00 H new ATOM 521 N ILE A 32 3.277 -11.776 -1.752 1.00 0.00 N ATOM 522 CA ILE A 32 2.154 -11.150 -1.076 1.00 0.00 C ATOM 523 C ILE A 32 2.663 -9.987 -0.221 1.00 0.00 C ATOM 524 O ILE A 32 3.565 -10.162 0.597 1.00 0.00 O ATOM 525 CB ILE A 32 1.384 -12.149 -0.193 1.00 0.00 C ATOM 526 CG1 ILE A 32 0.738 -13.235 -1.057 1.00 0.00 C ATOM 527 CG2 ILE A 32 0.333 -11.427 0.635 1.00 0.00 C ATOM 528 CD1 ILE A 32 -0.308 -12.713 -2.016 1.00 0.00 C ATOM 0 H ILE A 32 4.032 -12.077 -1.135 1.00 0.00 H new ATOM 0 HA ILE A 32 1.463 -10.785 -1.836 1.00 0.00 H new ATOM 0 HB ILE A 32 2.089 -12.625 0.489 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.516 -13.744 -1.625 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.280 -13.980 -0.406 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.202 -12.148 1.253 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.817 -10.689 1.275 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.371 -10.925 -0.028 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.719 -13.542 -2.592 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.108 -12.230 -1.455 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.148 -11.991 -2.693 1.00 0.00 H new ATOM 540 N PRO A 33 2.047 -8.796 -0.443 1.00 0.00 N ATOM 541 CA PRO A 33 2.410 -7.612 0.317 1.00 0.00 C ATOM 542 C PRO A 33 1.964 -7.740 1.775 1.00 0.00 C ATOM 543 O PRO A 33 1.025 -8.474 2.078 1.00 0.00 O ATOM 544 CB PRO A 33 1.695 -6.469 -0.412 1.00 0.00 C ATOM 545 CG PRO A 33 0.522 -7.119 -1.061 1.00 0.00 C ATOM 546 CD PRO A 33 0.994 -8.494 -1.455 1.00 0.00 C ATOM 0 HA PRO A 33 3.487 -7.449 0.366 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.383 -5.689 0.282 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.346 -5.999 -1.149 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.324 -7.175 -0.377 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.191 -6.553 -1.932 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.184 -9.222 -1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.394 -8.507 -2.469 1.00 0.00 H new ATOM 554 N VAL A 34 2.659 -7.014 2.638 1.00 0.00 N ATOM 555 CA VAL A 34 2.608 -7.294 4.064 1.00 0.00 C ATOM 556 C VAL A 34 1.942 -6.121 4.785 1.00 0.00 C ATOM 557 O VAL A 34 1.473 -6.267 5.913 1.00 0.00 O ATOM 558 CB VAL A 34 4.011 -7.539 4.652 1.00 0.00 C ATOM 559 CG1 VAL A 34 4.685 -8.708 3.952 1.00 0.00 C ATOM 560 CG2 VAL A 34 4.864 -6.285 4.535 1.00 0.00 C ATOM 0 H VAL A 34 3.261 -6.232 2.378 1.00 0.00 H new ATOM 0 HA VAL A 34 2.027 -8.205 4.209 1.00 0.00 H new ATOM 0 HB VAL A 34 3.903 -7.785 5.708 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.675 -8.867 4.380 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.084 -9.607 4.085 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.780 -8.489 2.888 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.851 -6.476 4.955 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.964 -6.009 3.485 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.389 -5.470 5.081 1.00 0.00 H new ATOM 570 N LYS A 35 1.923 -4.983 4.107 1.00 0.00 N ATOM 571 CA LYS A 35 1.235 -3.814 4.624 1.00 0.00 C ATOM 572 C LYS A 35 0.685 -2.992 3.458 1.00 0.00 C ATOM 573 O LYS A 35 1.325 -2.887 2.411 1.00 0.00 O ATOM 574 CB LYS A 35 2.172 -2.967 5.488 1.00 0.00 C ATOM 575 CG LYS A 35 2.547 -3.604 6.820 1.00 0.00 C ATOM 576 CD LYS A 35 3.166 -2.585 7.766 1.00 0.00 C ATOM 577 CE LYS A 35 2.102 -1.713 8.414 1.00 0.00 C ATOM 578 NZ LYS A 35 2.673 -0.829 9.466 1.00 0.00 N ATOM 0 H LYS A 35 2.374 -4.846 3.202 1.00 0.00 H new ATOM 0 HA LYS A 35 0.408 -4.139 5.255 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.084 -2.767 4.925 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.698 -2.004 5.680 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.660 -4.038 7.280 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.250 -4.420 6.650 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.735 -3.102 8.539 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.869 -1.958 7.218 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.618 -1.103 7.651 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.331 -2.347 8.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.915 -0.251 9.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.112 -1.411 10.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.391 -0.206 9.044 1.00 0.00 H new ATOM 591 N ARG A 36 -0.495 -2.430 3.674 1.00 0.00 N ATOM 592 CA ARG A 36 -1.152 -1.646 2.642 1.00 0.00 C ATOM 593 C ARG A 36 -1.921 -0.481 3.270 1.00 0.00 C ATOM 594 O ARG A 36 -2.486 -0.619 4.354 1.00 0.00 O ATOM 595 CB ARG A 36 -2.119 -2.507 1.829 1.00 0.00 C ATOM 596 CG ARG A 36 -1.365 -3.571 1.030 1.00 0.00 C ATOM 597 CD ARG A 36 -1.400 -4.922 1.746 1.00 0.00 C ATOM 598 NE ARG A 36 -2.767 -5.487 1.697 1.00 0.00 N ATOM 599 CZ ARG A 36 -3.036 -6.796 1.602 1.00 0.00 C ATOM 600 NH1 ARG A 36 -4.308 -7.216 1.565 1.00 0.00 N ATOM 601 NH2 ARG A 36 -2.034 -7.685 1.547 1.00 0.00 N ATOM 0 H ARG A 36 -1.014 -2.502 4.549 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.380 -1.260 1.976 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.834 -2.987 2.497 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.692 -1.875 1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.809 -3.669 0.039 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.331 -3.258 0.887 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.697 -5.610 1.277 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.085 -4.802 2.782 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.554 -4.839 1.738 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.070 -6.539 1.609 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.514 -8.212 1.493 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.066 -7.365 1.578 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.240 -8.681 1.475 1.00 0.00 H new ATOM 614 N GLY A 37 -1.917 0.639 2.562 1.00 0.00 N ATOM 615 CA GLY A 37 -2.559 1.843 3.064 1.00 0.00 C ATOM 616 C GLY A 37 -2.603 2.929 1.987 1.00 0.00 C ATOM 617 O GLY A 37 -2.421 2.642 0.803 1.00 0.00 O ATOM 0 H GLY A 37 -1.480 0.738 1.646 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.572 1.610 3.392 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.018 2.212 3.936 1.00 0.00 H new ATOM 621 N CYS A 38 -2.844 4.152 2.435 1.00 0.00 N ATOM 622 CA CYS A 38 -2.902 5.284 1.525 1.00 0.00 C ATOM 623 C CYS A 38 -1.577 6.043 1.621 1.00 0.00 C ATOM 624 O CYS A 38 -0.891 5.978 2.638 1.00 0.00 O ATOM 625 CB CYS A 38 -4.059 6.119 2.074 1.00 0.00 C ATOM 626 SG CYS A 38 -5.663 5.280 2.054 1.00 0.00 S ATOM 0 H CYS A 38 -3.001 4.384 3.416 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.051 5.021 0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.827 6.409 3.099 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.136 7.038 1.492 1.00 0.00 H new ATOM 631 N ILE A 39 -1.258 6.748 0.544 1.00 0.00 N ATOM 632 CA ILE A 39 -0.092 7.615 0.536 1.00 0.00 C ATOM 633 C ILE A 39 -0.237 8.648 -0.584 1.00 0.00 C ATOM 634 O ILE A 39 -0.988 8.434 -1.536 1.00 0.00 O ATOM 635 CB ILE A 39 1.213 6.821 0.347 1.00 0.00 C ATOM 636 CG1 ILE A 39 2.424 7.697 0.681 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.313 6.291 -1.075 1.00 0.00 C ATOM 638 CD1 ILE A 39 3.671 6.911 1.018 1.00 0.00 C ATOM 0 H ILE A 39 -1.787 6.736 -0.328 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.036 8.114 1.504 1.00 0.00 H new ATOM 0 HB ILE A 39 1.203 5.971 1.030 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.634 8.348 -0.167 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.173 8.342 1.523 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.242 5.732 -1.191 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.467 5.635 -1.279 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.302 7.126 -1.776 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.485 7.600 1.243 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.480 6.279 1.886 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.948 6.287 0.169 1.00 0.00 H new ATOM 650 N ASP A 40 0.491 9.745 -0.431 1.00 0.00 N ATOM 651 CA ASP A 40 0.442 10.816 -1.412 1.00 0.00 C ATOM 652 C ASP A 40 1.508 10.573 -2.481 1.00 0.00 C ATOM 653 O ASP A 40 1.206 10.553 -3.673 1.00 0.00 O ATOM 654 CB ASP A 40 0.647 12.178 -0.744 1.00 0.00 C ATOM 655 CG ASP A 40 1.856 12.250 0.178 1.00 0.00 C ATOM 656 OD1 ASP A 40 2.440 11.225 0.443 1.00 0.00 O ATOM 657 OD2 ASP A 40 2.280 13.339 0.485 1.00 0.00 O ATOM 0 H ASP A 40 1.117 9.915 0.356 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.542 10.823 -1.881 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.751 12.937 -1.519 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.247 12.427 -0.172 1.00 0.00 H new ATOM 663 N VAL A 41 2.736 10.394 -2.015 1.00 0.00 N ATOM 664 CA VAL A 41 3.865 10.243 -2.919 1.00 0.00 C ATOM 665 C VAL A 41 4.461 8.844 -2.757 1.00 0.00 C ATOM 666 O VAL A 41 4.850 8.456 -1.656 1.00 0.00 O ATOM 667 CB VAL A 41 4.951 11.305 -2.663 1.00 0.00 C ATOM 668 CG1 VAL A 41 6.117 11.117 -3.623 1.00 0.00 C ATOM 669 CG2 VAL A 41 4.372 12.704 -2.799 1.00 0.00 C ATOM 0 H VAL A 41 2.974 10.350 -1.024 1.00 0.00 H new ATOM 0 HA VAL A 41 3.502 10.381 -3.937 1.00 0.00 H new ATOM 0 HB VAL A 41 5.319 11.182 -1.644 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.875 11.876 -3.428 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.550 10.127 -3.480 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.763 11.214 -4.649 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.154 13.441 -2.615 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.977 12.838 -3.806 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.569 12.838 -2.074 1.00 0.00 H new ATOM 679 N CYS A 42 4.515 8.125 -3.867 1.00 0.00 N ATOM 680 CA CYS A 42 5.004 6.756 -3.850 1.00 0.00 C ATOM 681 C CYS A 42 6.513 6.788 -3.603 1.00 0.00 C ATOM 682 O CYS A 42 7.264 7.351 -4.398 1.00 0.00 O ATOM 683 CB CYS A 42 4.652 6.015 -5.140 1.00 0.00 C ATOM 684 SG CYS A 42 5.074 4.234 -5.142 1.00 0.00 S ATOM 0 H CYS A 42 4.228 8.464 -4.785 1.00 0.00 H new ATOM 0 HA CYS A 42 4.518 6.203 -3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.583 6.121 -5.323 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.167 6.497 -5.971 1.00 0.00 H new ATOM 689 N PRO A 43 6.923 6.159 -2.469 1.00 0.00 N ATOM 690 CA PRO A 43 8.332 6.076 -2.127 1.00 0.00 C ATOM 691 C PRO A 43 9.057 5.075 -3.030 1.00 0.00 C ATOM 692 O PRO A 43 8.486 4.056 -3.416 1.00 0.00 O ATOM 693 CB PRO A 43 8.333 5.642 -0.658 1.00 0.00 C ATOM 694 CG PRO A 43 7.069 4.870 -0.498 1.00 0.00 C ATOM 695 CD PRO A 43 6.077 5.534 -1.414 1.00 0.00 C ATOM 0 HA PRO A 43 8.862 7.017 -2.270 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.204 5.030 -0.425 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.360 6.503 0.010 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.211 3.823 -0.766 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.724 4.891 0.536 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.379 4.812 -1.838 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.482 6.279 -0.886 1.00 0.00 H new ATOM 703 N LYS A 44 10.303 5.401 -3.339 1.00 0.00 N ATOM 704 CA LYS A 44 11.108 4.548 -4.197 1.00 0.00 C ATOM 705 C LYS A 44 11.417 3.241 -3.466 1.00 0.00 C ATOM 706 O LYS A 44 11.320 3.172 -2.240 1.00 0.00 O ATOM 707 CB LYS A 44 12.400 5.254 -4.611 1.00 0.00 C ATOM 708 CG LYS A 44 12.193 6.468 -5.508 1.00 0.00 C ATOM 709 CD LYS A 44 13.518 7.126 -5.861 1.00 0.00 C ATOM 710 CE LYS A 44 13.319 8.297 -6.813 1.00 0.00 C ATOM 711 NZ LYS A 44 14.607 8.956 -7.163 1.00 0.00 N ATOM 0 H LYS A 44 10.775 6.244 -3.011 1.00 0.00 H new ATOM 0 HA LYS A 44 10.547 4.327 -5.105 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.933 5.567 -3.713 1.00 0.00 H new ATOM 0 HB3 LYS A 44 13.040 4.540 -5.129 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.680 6.165 -6.421 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.549 7.189 -5.005 1.00 0.00 H new ATOM 0 HD2 LYS A 44 14.007 7.474 -4.951 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.181 6.391 -6.319 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.832 7.946 -7.723 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.651 9.027 -6.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.427 9.748 -7.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.060 9.314 -6.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.236 8.267 -7.623 1.00 0.00 H new ATOM 724 N ASN A 45 11.782 2.234 -4.245 1.00 0.00 N ATOM 725 CA ASN A 45 11.961 0.896 -3.709 1.00 0.00 C ATOM 726 C ASN A 45 13.264 0.844 -2.908 1.00 0.00 C ATOM 727 O ASN A 45 14.240 1.504 -3.259 1.00 0.00 O ATOM 728 CB ASN A 45 11.954 -0.157 -4.802 1.00 0.00 C ATOM 729 CG ASN A 45 10.620 -0.319 -5.477 1.00 0.00 C ATOM 730 OD1 ASN A 45 9.569 -0.023 -4.899 1.00 0.00 O ATOM 731 ND2 ASN A 45 10.653 -0.865 -6.666 1.00 0.00 N ATOM 0 H ASN A 45 11.959 2.318 -5.246 1.00 0.00 H new ATOM 0 HA ASN A 45 11.121 0.671 -3.052 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.701 0.105 -5.551 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.253 -1.114 -4.374 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.783 -1.065 -7.159 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.549 -1.090 -7.099 1.00 0.00 H new ATOM 738 N SER A 46 13.237 0.052 -1.845 1.00 0.00 N ATOM 739 CA SER A 46 14.421 -0.143 -1.026 1.00 0.00 C ATOM 740 C SER A 46 14.943 -1.571 -1.192 1.00 0.00 C ATOM 741 O SER A 46 14.334 -2.382 -1.889 1.00 0.00 O ATOM 742 CB SER A 46 14.110 0.154 0.428 1.00 0.00 C ATOM 743 OG SER A 46 13.242 -0.795 0.984 1.00 0.00 O ATOM 0 H SER A 46 12.413 -0.462 -1.533 1.00 0.00 H new ATOM 0 HA SER A 46 15.198 0.548 -1.354 1.00 0.00 H new ATOM 0 HB2 SER A 46 15.038 0.176 1.000 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.663 1.145 0.508 1.00 0.00 H new ATOM 0 HG SER A 46 12.511 -0.977 0.357 1.00 0.00 H new ATOM 749 N LEU A 47 16.066 -1.837 -0.540 1.00 0.00 N ATOM 750 CA LEU A 47 16.708 -3.136 -0.651 1.00 0.00 C ATOM 751 C LEU A 47 15.929 -4.157 0.182 1.00 0.00 C ATOM 752 O LEU A 47 15.903 -5.342 -0.148 1.00 0.00 O ATOM 753 CB LEU A 47 18.170 -3.053 -0.196 1.00 0.00 C ATOM 754 CG LEU A 47 19.071 -2.156 -1.054 1.00 0.00 C ATOM 755 CD1 LEU A 47 20.455 -2.053 -0.426 1.00 0.00 C ATOM 756 CD2 LEU A 47 19.159 -2.721 -2.464 1.00 0.00 C ATOM 0 H LEU A 47 16.548 -1.174 0.067 1.00 0.00 H new ATOM 0 HA LEU A 47 16.705 -3.455 -1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 47 18.194 -2.689 0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.589 -4.059 -0.187 1.00 0.00 H new ATOM 0 HG LEU A 47 18.644 -1.154 -1.105 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.088 -1.414 -1.042 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.370 -1.625 0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.899 -3.046 -0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 47 19.800 -2.083 -3.072 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.578 -3.726 -2.428 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.162 -2.759 -2.903 1.00 0.00 H new ATOM 768 N LEU A 48 15.315 -3.661 1.246 1.00 0.00 N ATOM 769 CA LEU A 48 14.694 -4.533 2.227 1.00 0.00 C ATOM 770 C LEU A 48 13.221 -4.737 1.862 1.00 0.00 C ATOM 771 O LEU A 48 12.732 -5.865 1.849 1.00 0.00 O ATOM 772 CB LEU A 48 14.835 -3.945 3.637 1.00 0.00 C ATOM 773 CG LEU A 48 16.278 -3.775 4.132 1.00 0.00 C ATOM 774 CD1 LEU A 48 16.285 -3.105 5.499 1.00 0.00 C ATOM 775 CD2 LEU A 48 16.957 -5.136 4.195 1.00 0.00 C ATOM 0 H LEU A 48 15.235 -2.665 1.450 1.00 0.00 H new ATOM 0 HA LEU A 48 15.197 -5.500 2.221 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.343 -2.972 3.659 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.301 -4.588 4.337 1.00 0.00 H new ATOM 0 HG LEU A 48 16.829 -3.140 3.438 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.313 -2.989 5.842 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.814 -2.125 5.426 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.733 -3.721 6.209 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.982 -5.015 4.546 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.412 -5.783 4.882 1.00 0.00 H new ATOM 0 HD23 LEU A 48 16.965 -5.585 3.202 1.00 0.00 H new ATOM 787 N VAL A 49 12.557 -3.627 1.575 1.00 0.00 N ATOM 788 CA VAL A 49 11.134 -3.660 1.285 1.00 0.00 C ATOM 789 C VAL A 49 10.880 -3.006 -0.074 1.00 0.00 C ATOM 790 O VAL A 49 11.579 -2.069 -0.456 1.00 0.00 O ATOM 791 CB VAL A 49 10.311 -2.942 2.371 1.00 0.00 C ATOM 792 CG1 VAL A 49 10.429 -3.673 3.700 1.00 0.00 C ATOM 793 CG2 VAL A 49 10.764 -1.497 2.516 1.00 0.00 C ATOM 0 H VAL A 49 12.979 -2.699 1.537 1.00 0.00 H new ATOM 0 HA VAL A 49 10.816 -4.703 1.267 1.00 0.00 H new ATOM 0 HB VAL A 49 9.264 -2.946 2.067 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.841 -3.152 4.455 1.00 0.00 H new ATOM 0 HG12 VAL A 49 10.056 -4.691 3.589 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.474 -3.700 4.009 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.171 -1.006 3.288 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.817 -1.472 2.796 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.629 -0.976 1.568 1.00 0.00 H new ATOM 803 N LYS A 50 9.876 -3.525 -0.767 1.00 0.00 N ATOM 804 CA LYS A 50 9.508 -2.989 -2.065 1.00 0.00 C ATOM 805 C LYS A 50 8.199 -2.207 -1.937 1.00 0.00 C ATOM 806 O LYS A 50 7.326 -2.577 -1.155 1.00 0.00 O ATOM 807 CB LYS A 50 9.372 -4.108 -3.098 1.00 0.00 C ATOM 808 CG LYS A 50 8.957 -3.637 -4.486 1.00 0.00 C ATOM 809 CD LYS A 50 8.790 -4.809 -5.442 1.00 0.00 C ATOM 810 CE LYS A 50 8.316 -4.344 -6.811 1.00 0.00 C ATOM 811 NZ LYS A 50 8.122 -5.483 -7.749 1.00 0.00 N ATOM 0 H LYS A 50 9.307 -4.311 -0.453 1.00 0.00 H new ATOM 0 HA LYS A 50 10.295 -2.317 -2.409 1.00 0.00 H new ATOM 0 HB2 LYS A 50 10.325 -4.632 -3.175 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.639 -4.830 -2.739 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.020 -3.083 -4.419 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.706 -2.949 -4.878 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.739 -5.336 -5.543 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.073 -5.519 -5.029 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.379 -3.798 -6.704 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.044 -3.649 -7.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.799 -5.123 -8.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.022 -5.989 -7.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.409 -6.134 -7.362 1.00 0.00 H new ATOM 824 N TYR A 51 8.105 -1.142 -2.718 1.00 0.00 N ATOM 825 CA TYR A 51 6.932 -0.283 -2.675 1.00 0.00 C ATOM 826 C TYR A 51 6.193 -0.298 -4.014 1.00 0.00 C ATOM 827 O TYR A 51 6.793 -0.062 -5.062 1.00 0.00 O ATOM 828 CB TYR A 51 7.332 1.147 -2.306 1.00 0.00 C ATOM 829 CG TYR A 51 7.951 1.276 -0.932 1.00 0.00 C ATOM 830 CD1 TYR A 51 9.324 1.194 -0.759 1.00 0.00 C ATOM 831 CD2 TYR A 51 7.158 1.480 0.188 1.00 0.00 C ATOM 832 CE1 TYR A 51 9.895 1.311 0.495 1.00 0.00 C ATOM 833 CE2 TYR A 51 7.717 1.600 1.446 1.00 0.00 C ATOM 834 CZ TYR A 51 9.086 1.514 1.595 1.00 0.00 C ATOM 835 OH TYR A 51 9.648 1.632 2.845 1.00 0.00 O ATOM 0 H TYR A 51 8.821 -0.853 -3.385 1.00 0.00 H new ATOM 0 HA TYR A 51 6.258 -0.668 -1.910 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.038 1.519 -3.048 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.450 1.785 -2.358 1.00 0.00 H new ATOM 0 HD1 TYR A 51 9.959 1.036 -1.618 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.086 1.546 0.075 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.966 1.244 0.613 1.00 0.00 H new ATOM 0 HE2 TYR A 51 7.086 1.760 2.308 1.00 0.00 H new ATOM 0 HH TYR A 51 8.941 1.772 3.509 1.00 0.00 H new ATOM 845 N VAL A 52 4.900 -0.577 -3.936 1.00 0.00 N ATOM 846 CA VAL A 52 4.042 -0.477 -5.106 1.00 0.00 C ATOM 847 C VAL A 52 2.873 0.461 -4.793 1.00 0.00 C ATOM 848 O VAL A 52 2.205 0.308 -3.771 1.00 0.00 O ATOM 849 CB VAL A 52 3.502 -1.851 -5.543 1.00 0.00 C ATOM 850 CG1 VAL A 52 2.627 -1.711 -6.780 1.00 0.00 C ATOM 851 CG2 VAL A 52 4.649 -2.813 -5.810 1.00 0.00 C ATOM 0 H VAL A 52 4.426 -0.872 -3.082 1.00 0.00 H new ATOM 0 HA VAL A 52 4.637 -0.081 -5.929 1.00 0.00 H new ATOM 0 HB VAL A 52 2.893 -2.255 -4.734 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.254 -2.692 -7.075 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.786 -1.054 -6.558 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.214 -1.286 -7.594 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.249 -3.779 -6.118 1.00 0.00 H new ATOM 0 HG22 VAL A 52 5.282 -2.413 -6.602 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.239 -2.937 -4.902 1.00 0.00 H new ATOM 861 N CYS A 53 2.661 1.412 -5.692 1.00 0.00 N ATOM 862 CA CYS A 53 1.566 2.354 -5.541 1.00 0.00 C ATOM 863 C CYS A 53 0.650 2.224 -6.759 1.00 0.00 C ATOM 864 O CYS A 53 1.090 1.814 -7.832 1.00 0.00 O ATOM 865 CB CYS A 53 2.075 3.786 -5.359 1.00 0.00 C ATOM 866 SG CYS A 53 3.371 3.984 -4.083 1.00 0.00 S ATOM 0 H CYS A 53 3.230 1.550 -6.527 1.00 0.00 H new ATOM 0 HA CYS A 53 1.002 2.121 -4.638 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.466 4.141 -6.312 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.231 4.427 -5.102 1.00 0.00 H new ATOM 871 N CYS A 54 -0.609 2.583 -6.554 1.00 0.00 N ATOM 872 CA CYS A 54 -1.570 2.600 -7.644 1.00 0.00 C ATOM 873 C CYS A 54 -2.634 3.652 -7.330 1.00 0.00 C ATOM 874 O CYS A 54 -3.013 3.832 -6.174 1.00 0.00 O ATOM 875 CB CYS A 54 -2.184 1.217 -7.877 1.00 0.00 C ATOM 876 SG CYS A 54 -2.755 0.365 -6.361 1.00 0.00 S ATOM 0 H CYS A 54 -0.986 2.864 -5.649 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.066 2.863 -8.574 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -3.028 1.320 -8.559 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.447 0.587 -8.375 1.00 0.00 H new ATOM 881 N ASN A 55 -3.088 4.320 -8.381 1.00 0.00 N ATOM 882 CA ASN A 55 -3.731 5.613 -8.224 1.00 0.00 C ATOM 883 C ASN A 55 -5.248 5.436 -8.302 1.00 0.00 C ATOM 884 O ASN A 55 -5.956 6.314 -8.793 1.00 0.00 O ATOM 885 CB ASN A 55 -3.249 6.613 -9.258 1.00 0.00 C ATOM 886 CG ASN A 55 -3.562 6.217 -10.675 1.00 0.00 C ATOM 887 OD1 ASN A 55 -3.979 5.085 -10.946 1.00 0.00 O ATOM 888 ND2 ASN A 55 -3.287 7.114 -11.586 1.00 0.00 N ATOM 0 H ASN A 55 -3.023 3.990 -9.344 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.462 6.016 -7.248 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -3.703 7.582 -9.052 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -2.171 6.738 -9.155 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.414 6.893 -12.574 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.945 8.034 -11.309 1.00 0.00 H new ATOM 895 N THR A 56 -5.706 4.294 -7.808 1.00 0.00 N ATOM 896 CA THR A 56 -7.130 4.021 -7.749 1.00 0.00 C ATOM 897 C THR A 56 -7.501 3.411 -6.395 1.00 0.00 C ATOM 898 O THR A 56 -6.626 3.093 -5.594 1.00 0.00 O ATOM 899 CB THR A 56 -7.571 3.070 -8.878 1.00 0.00 C ATOM 900 OG1 THR A 56 -6.828 1.847 -8.794 1.00 0.00 O ATOM 901 CG2 THR A 56 -7.335 3.711 -10.237 1.00 0.00 C ATOM 0 H THR A 56 -5.114 3.547 -7.445 1.00 0.00 H new ATOM 0 HA THR A 56 -7.649 4.971 -7.876 1.00 0.00 H new ATOM 0 HB THR A 56 -8.635 2.864 -8.765 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.111 1.243 -9.512 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.652 3.025 -11.023 1.00 0.00 H new ATOM 0 HG22 THR A 56 -7.909 4.635 -10.308 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.274 3.933 -10.355 1.00 0.00 H new ATOM 909 N ASP A 57 -8.802 3.268 -6.184 1.00 0.00 N ATOM 910 CA ASP A 57 -9.309 2.864 -4.884 1.00 0.00 C ATOM 911 C ASP A 57 -9.202 1.343 -4.750 1.00 0.00 C ATOM 912 O ASP A 57 -9.462 0.614 -5.705 1.00 0.00 O ATOM 913 CB ASP A 57 -10.756 3.324 -4.695 1.00 0.00 C ATOM 914 CG ASP A 57 -10.921 4.829 -4.531 1.00 0.00 C ATOM 915 OD1 ASP A 57 -10.306 5.381 -3.650 1.00 0.00 O ATOM 916 OD2 ASP A 57 -11.533 5.434 -5.379 1.00 0.00 O ATOM 0 H ASP A 57 -9.520 3.425 -6.892 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.709 3.336 -4.106 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.343 2.998 -5.553 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -11.171 2.827 -3.818 1.00 0.00 H new ATOM 922 N ARG A 58 -8.817 0.911 -3.558 1.00 0.00 N ATOM 923 CA ARG A 58 -8.829 -0.506 -3.237 1.00 0.00 C ATOM 924 C ARG A 58 -8.091 -1.301 -4.317 1.00 0.00 C ATOM 925 O ARG A 58 -8.476 -2.427 -4.634 1.00 0.00 O ATOM 926 CB ARG A 58 -10.237 -1.032 -3.005 1.00 0.00 C ATOM 927 CG ARG A 58 -10.994 -0.356 -1.873 1.00 0.00 C ATOM 928 CD ARG A 58 -12.232 -1.064 -1.456 1.00 0.00 C ATOM 929 NE ARG A 58 -12.007 -2.380 -0.879 1.00 0.00 N ATOM 930 CZ ARG A 58 -12.978 -3.277 -0.618 1.00 0.00 C ATOM 931 NH1 ARG A 58 -14.241 -2.993 -0.846 1.00 0.00 N ATOM 932 NH2 ARG A 58 -12.628 -4.444 -0.106 1.00 0.00 N ATOM 0 H ARG A 58 -8.495 1.517 -2.803 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.299 -0.640 -2.294 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.809 -0.916 -3.926 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.181 -2.101 -2.798 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -10.332 -0.268 -1.011 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.255 0.657 -2.180 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.761 -0.448 -0.729 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.886 -1.167 -2.322 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.047 -2.642 -0.656 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -14.498 -2.082 -1.226 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -14.964 -3.684 -0.643 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.646 -4.645 0.081 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.340 -5.144 0.102 1.00 0.00 H new ATOM 945 N CYS A 59 -7.048 -0.684 -4.853 1.00 0.00 N ATOM 946 CA CYS A 59 -6.287 -1.300 -5.928 1.00 0.00 C ATOM 947 C CYS A 59 -5.209 -2.188 -5.304 1.00 0.00 C ATOM 948 O CYS A 59 -4.813 -3.195 -5.890 1.00 0.00 O ATOM 949 CB CYS A 59 -5.689 -0.251 -6.868 1.00 0.00 C ATOM 950 SG CYS A 59 -4.645 1.008 -6.048 1.00 0.00 S ATOM 0 H CYS A 59 -6.712 0.235 -4.564 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.948 -1.911 -6.543 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -5.093 -0.760 -7.625 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.502 0.255 -7.389 1.00 0.00 H new ATOM 955 N ASN A 60 -4.765 -1.784 -4.123 1.00 0.00 N ATOM 956 CA ASN A 60 -3.690 -2.490 -3.446 1.00 0.00 C ATOM 957 C ASN A 60 -4.288 -3.504 -2.468 1.00 0.00 C ATOM 958 O ASN A 60 -5.242 -4.204 -2.801 1.00 0.00 O ATOM 959 CB ASN A 60 -2.812 -1.524 -2.649 1.00 0.00 C ATOM 960 CG ASN A 60 -3.590 -0.913 -1.481 1.00 0.00 C ATOM 961 OD1 ASN A 60 -4.781 -1.123 -1.317 1.00 0.00 O ATOM 962 ND2 ASN A 60 -2.853 -0.146 -0.681 1.00 0.00 N ATOM 963 OXT ASN A 60 -3.826 -3.619 -1.367 1.00 0.00 O ATOM 0 H ASN A 60 -5.130 -0.977 -3.617 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.083 -2.986 -4.203 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -1.936 -2.051 -2.271 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -2.450 -0.731 -3.304 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -3.280 0.308 0.126 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -1.861 -0.012 -0.875 1.00 0.00 H new TER 970 ASN A 60