USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 488 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 24 MET CE :methyl 162:sc= -0.108 (180deg=-0.632) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0822) USER MOD Single : A 4 ASN : amide:sc= -0.638 K(o=-0.64,f=-2.6) USER MOD Single : A 5 LYS NZ :NH3+ 159:sc= 0.781 (180deg=0.385) 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= -0.294 K(o=-0.29,f=-3.3!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.0885) USER MOD Single : A 26 MET CE :methyl 162:sc= -0.0553 (180deg=-0.427) USER MOD Single : A 27 MET CE :methyl -163:sc= -0.0302 (180deg=-0.34) 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= 0.747 K(o=0.75,f=-3.3!) USER MOD Single : A 46 SER OG : rot -46:sc= 1.66 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.129 K(o=0.13,f=-4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.39 USER MOD Single : A 60 ASN : amide:sc= -5.07! C(o=-5.1!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 40 N LYS A 2 -7.048 4.775 -3.142 1.00 0.00 N ATOM 41 CA LYS A 2 -7.494 3.566 -2.471 1.00 0.00 C ATOM 42 C LYS A 2 -6.423 2.484 -2.610 1.00 0.00 C ATOM 43 O LYS A 2 -5.797 2.358 -3.663 1.00 0.00 O ATOM 44 CB LYS A 2 -8.827 3.084 -3.045 1.00 0.00 C ATOM 45 CG LYS A 2 -9.901 4.160 -3.132 1.00 0.00 C ATOM 46 CD LYS A 2 -10.250 4.706 -1.755 1.00 0.00 C ATOM 47 CE LYS A 2 -11.403 5.696 -1.827 1.00 0.00 C ATOM 48 NZ LYS A 2 -11.058 6.893 -2.643 1.00 0.00 N ATOM 0 HA LYS A 2 -7.649 3.783 -1.414 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.654 2.679 -4.042 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.199 2.265 -2.429 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.554 4.972 -3.770 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.795 3.747 -3.599 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.516 3.883 -1.092 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.376 5.194 -1.323 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.277 5.205 -2.255 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.675 6.010 -0.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.814 7.602 -2.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.163 7.299 -2.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.956 6.616 -3.640 1.00 0.00 H new ATOM 62 N CYS A 3 -6.245 1.731 -1.536 1.00 0.00 N ATOM 63 CA CYS A 3 -5.278 0.645 -1.536 1.00 0.00 C ATOM 64 C CYS A 3 -6.039 -0.677 -1.421 1.00 0.00 C ATOM 65 O CYS A 3 -7.084 -0.740 -0.778 1.00 0.00 O ATOM 66 CB CYS A 3 -4.245 0.809 -0.417 1.00 0.00 C ATOM 67 SG CYS A 3 -3.275 2.359 -0.489 1.00 0.00 S ATOM 0 H CYS A 3 -6.753 1.850 -0.660 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.713 0.657 -2.468 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.760 0.763 0.543 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.557 -0.036 -0.450 1.00 0.00 H new ATOM 73 N ASN A 4 -5.484 -1.699 -2.053 1.00 0.00 N ATOM 74 CA ASN A 4 -6.184 -2.966 -2.188 1.00 0.00 C ATOM 75 C ASN A 4 -5.810 -3.878 -1.018 1.00 0.00 C ATOM 76 O ASN A 4 -4.634 -4.016 -0.686 1.00 0.00 O ATOM 77 CB ASN A 4 -5.884 -3.636 -3.517 1.00 0.00 C ATOM 78 CG ASN A 4 -6.279 -5.086 -3.564 1.00 0.00 C ATOM 79 OD1 ASN A 4 -7.244 -5.510 -2.916 1.00 0.00 O ATOM 80 ND2 ASN A 4 -5.492 -5.864 -4.262 1.00 0.00 N ATOM 0 H ASN A 4 -4.557 -1.677 -2.478 1.00 0.00 H new ATOM 0 HA ASN A 4 -7.257 -2.773 -2.167 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.406 -3.100 -4.310 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.817 -3.552 -3.724 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.662 -6.869 -4.289 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.709 -5.465 -4.780 1.00 0.00 H new ATOM 87 N LYS A 5 -6.833 -4.478 -0.427 1.00 0.00 N ATOM 88 CA LYS A 5 -6.648 -5.244 0.793 1.00 0.00 C ATOM 89 C LYS A 5 -7.324 -6.609 0.640 1.00 0.00 C ATOM 90 O LYS A 5 -6.668 -7.598 0.317 1.00 0.00 O ATOM 91 CB LYS A 5 -7.211 -4.491 1.999 1.00 0.00 C ATOM 92 CG LYS A 5 -6.454 -3.218 2.355 1.00 0.00 C ATOM 93 CD LYS A 5 -4.992 -3.509 2.659 1.00 0.00 C ATOM 94 CE LYS A 5 -4.851 -4.485 3.818 1.00 0.00 C ATOM 95 NZ LYS A 5 -3.431 -4.661 4.228 1.00 0.00 N ATOM 0 H LYS A 5 -7.793 -4.449 -0.771 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.582 -5.390 0.965 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.252 -4.237 1.800 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.205 -5.156 2.862 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.522 -2.510 1.529 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.920 -2.745 3.220 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.509 -3.921 1.773 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.476 -2.579 2.899 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.432 -4.126 4.667 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.268 -5.450 3.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.393 -5.026 5.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.966 -5.335 3.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.940 -3.745 4.182 1.00 0.00 H new ATOM 109 N LEU A 6 -8.626 -6.618 0.880 1.00 0.00 N ATOM 110 CA LEU A 6 -9.393 -7.849 0.801 1.00 0.00 C ATOM 111 C LEU A 6 -9.810 -8.092 -0.651 1.00 0.00 C ATOM 112 O LEU A 6 -10.302 -7.184 -1.320 1.00 0.00 O ATOM 113 CB LEU A 6 -10.619 -7.780 1.720 1.00 0.00 C ATOM 114 CG LEU A 6 -11.521 -9.021 1.697 1.00 0.00 C ATOM 115 CD1 LEU A 6 -10.773 -10.222 2.257 1.00 0.00 C ATOM 116 CD2 LEU A 6 -12.782 -8.747 2.504 1.00 0.00 C ATOM 0 H LEU A 6 -9.170 -5.792 1.129 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.775 -8.682 1.136 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.278 -7.617 2.742 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -11.215 -6.912 1.440 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.804 -9.246 0.669 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.422 -11.097 2.236 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.887 -10.413 1.652 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.473 -10.017 3.285 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -13.423 -9.628 2.488 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -12.511 -8.514 3.534 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -13.316 -7.902 2.069 1.00 0.00 H new ATOM 128 N VAL A 7 -9.597 -9.323 -1.097 1.00 0.00 N ATOM 129 CA VAL A 7 -9.965 -9.703 -2.449 1.00 0.00 C ATOM 130 C VAL A 7 -11.489 -9.702 -2.578 1.00 0.00 C ATOM 131 O VAL A 7 -12.200 -9.904 -1.594 1.00 0.00 O ATOM 132 CB VAL A 7 -9.412 -11.091 -2.826 1.00 0.00 C ATOM 133 CG1 VAL A 7 -7.892 -11.092 -2.768 1.00 0.00 C ATOM 134 CG2 VAL A 7 -9.980 -12.159 -1.903 1.00 0.00 C ATOM 0 H VAL A 7 -9.174 -10.069 -0.545 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.528 -8.977 -3.134 1.00 0.00 H new ATOM 0 HB VAL A 7 -9.719 -11.319 -3.847 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.518 -12.080 -3.037 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -7.501 -10.353 -3.467 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.566 -10.844 -1.758 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -9.579 -13.133 -2.183 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -9.702 -11.935 -0.873 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.066 -12.175 -1.990 1.00 0.00 H new ATOM 144 N PRO A 8 -11.960 -9.465 -3.831 1.00 0.00 N ATOM 145 CA PRO A 8 -11.053 -9.274 -4.948 1.00 0.00 C ATOM 146 C PRO A 8 -10.569 -7.824 -5.020 1.00 0.00 C ATOM 147 O PRO A 8 -9.394 -7.571 -5.286 1.00 0.00 O ATOM 148 CB PRO A 8 -11.882 -9.672 -6.172 1.00 0.00 C ATOM 149 CG PRO A 8 -13.278 -9.289 -5.815 1.00 0.00 C ATOM 150 CD PRO A 8 -13.382 -9.501 -4.329 1.00 0.00 C ATOM 0 HA PRO A 8 -10.143 -9.869 -4.866 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -11.544 -9.151 -7.068 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.803 -10.740 -6.376 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -13.480 -8.251 -6.079 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -14.003 -9.902 -6.351 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -13.984 -8.723 -3.860 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -13.857 -10.454 -4.098 1.00 0.00 H new ATOM 158 N ILE A 9 -11.497 -6.910 -4.776 1.00 0.00 N ATOM 159 CA ILE A 9 -11.263 -5.508 -5.073 1.00 0.00 C ATOM 160 C ILE A 9 -11.263 -4.707 -3.768 1.00 0.00 C ATOM 161 O ILE A 9 -10.690 -3.621 -3.702 1.00 0.00 O ATOM 162 CB ILE A 9 -12.325 -4.940 -6.033 1.00 0.00 C ATOM 163 CG1 ILE A 9 -12.365 -5.757 -7.327 1.00 0.00 C ATOM 164 CG2 ILE A 9 -12.042 -3.476 -6.332 1.00 0.00 C ATOM 165 CD1 ILE A 9 -11.054 -5.776 -8.078 1.00 0.00 C ATOM 0 H ILE A 9 -12.413 -7.114 -4.376 1.00 0.00 H new ATOM 0 HA ILE A 9 -10.295 -5.424 -5.566 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.301 -5.009 -5.552 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -12.652 -6.781 -7.090 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -13.140 -5.352 -7.978 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -12.802 -3.090 -7.012 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.062 -2.905 -5.404 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.060 -3.382 -6.795 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -11.162 -6.374 -8.983 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -10.774 -4.758 -8.348 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -10.279 -6.210 -7.446 1.00 0.00 H new ATOM 177 N ALA A 10 -11.910 -5.278 -2.763 1.00 0.00 N ATOM 178 CA ALA A 10 -12.164 -4.551 -1.530 1.00 0.00 C ATOM 179 C ALA A 10 -10.922 -3.744 -1.153 1.00 0.00 C ATOM 180 O ALA A 10 -9.803 -4.255 -1.216 1.00 0.00 O ATOM 181 CB ALA A 10 -12.576 -5.536 -0.434 1.00 0.00 C ATOM 0 H ALA A 10 -12.266 -6.234 -2.777 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.985 -3.847 -1.661 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -12.767 -4.992 0.491 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -13.481 -6.062 -0.739 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -11.774 -6.257 -0.272 1.00 0.00 H new ATOM 187 N TYR A 11 -11.157 -2.499 -0.769 1.00 0.00 N ATOM 188 CA TYR A 11 -10.073 -1.540 -0.628 1.00 0.00 C ATOM 189 C TYR A 11 -10.249 -0.698 0.639 1.00 0.00 C ATOM 190 O TYR A 11 -11.337 -0.644 1.208 1.00 0.00 O ATOM 191 CB TYR A 11 -9.998 -0.636 -1.859 1.00 0.00 C ATOM 192 CG TYR A 11 -11.294 0.079 -2.176 1.00 0.00 C ATOM 193 CD1 TYR A 11 -11.584 1.312 -1.610 1.00 0.00 C ATOM 194 CD2 TYR A 11 -12.221 -0.481 -3.042 1.00 0.00 C ATOM 195 CE1 TYR A 11 -12.765 1.968 -1.895 1.00 0.00 C ATOM 196 CE2 TYR A 11 -13.405 0.167 -3.336 1.00 0.00 C ATOM 197 CZ TYR A 11 -13.674 1.391 -2.760 1.00 0.00 C ATOM 198 OH TYR A 11 -14.852 2.041 -3.049 1.00 0.00 O ATOM 0 H TYR A 11 -12.083 -2.131 -0.551 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.139 -2.095 -0.542 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -9.214 0.105 -1.706 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -9.705 -1.236 -2.721 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -10.874 1.766 -0.935 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -12.014 -1.440 -3.494 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -12.977 2.926 -1.444 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -14.116 -0.282 -4.013 1.00 0.00 H new ATOM 0 HH TYR A 11 -15.379 1.501 -3.674 1.00 0.00 H new ATOM 208 N LYS A 12 -9.158 -0.062 1.041 1.00 0.00 N ATOM 209 CA LYS A 12 -9.205 0.870 2.156 1.00 0.00 C ATOM 210 C LYS A 12 -8.876 2.276 1.654 1.00 0.00 C ATOM 211 O LYS A 12 -8.119 2.437 0.697 1.00 0.00 O ATOM 212 CB LYS A 12 -8.234 0.448 3.259 1.00 0.00 C ATOM 213 CG LYS A 12 -8.656 -0.798 4.026 1.00 0.00 C ATOM 214 CD LYS A 12 -7.739 -1.054 5.212 1.00 0.00 C ATOM 215 CE LYS A 12 -8.197 -2.262 6.017 1.00 0.00 C ATOM 216 NZ LYS A 12 -7.379 -2.458 7.244 1.00 0.00 N ATOM 0 H LYS A 12 -8.238 -0.173 0.616 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.209 0.867 2.581 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.254 0.272 2.816 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.122 1.273 3.963 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.682 -0.683 4.375 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.641 -1.660 3.359 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.721 -1.215 4.858 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.718 -0.174 5.854 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.243 -2.136 6.295 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.138 -3.155 5.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.725 -3.291 7.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.384 -2.604 6.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.456 -1.617 7.850 1.00 0.00 H new ATOM 230 N THR A 13 -9.460 3.261 2.322 1.00 0.00 N ATOM 231 CA THR A 13 -9.326 4.641 1.889 1.00 0.00 C ATOM 232 C THR A 13 -8.069 5.270 2.490 1.00 0.00 C ATOM 233 O THR A 13 -7.887 5.261 3.706 1.00 0.00 O ATOM 234 CB THR A 13 -10.557 5.479 2.281 1.00 0.00 C ATOM 235 OG1 THR A 13 -11.731 4.923 1.674 1.00 0.00 O ATOM 236 CG2 THR A 13 -10.389 6.920 1.825 1.00 0.00 C ATOM 0 H THR A 13 -10.027 3.130 3.160 1.00 0.00 H new ATOM 0 HA THR A 13 -9.246 4.635 0.802 1.00 0.00 H new ATOM 0 HB THR A 13 -10.658 5.462 3.366 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.513 5.457 1.926 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.269 7.497 2.111 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.505 7.350 2.295 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.273 6.948 0.742 1.00 0.00 H new ATOM 244 N CYS A 14 -7.233 5.803 1.611 1.00 0.00 N ATOM 245 CA CYS A 14 -5.990 6.421 2.038 1.00 0.00 C ATOM 246 C CYS A 14 -6.326 7.712 2.784 1.00 0.00 C ATOM 247 O CYS A 14 -7.307 8.384 2.460 1.00 0.00 O ATOM 248 CB CYS A 14 -5.048 6.670 0.858 1.00 0.00 C ATOM 249 SG CYS A 14 -4.384 5.158 0.073 1.00 0.00 S ATOM 0 H CYS A 14 -7.393 5.819 0.604 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.456 5.746 2.707 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.579 7.251 0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.213 7.281 1.201 1.00 0.00 H new ATOM 255 N PRO A 15 -5.474 8.034 3.794 1.00 0.00 N ATOM 256 CA PRO A 15 -5.655 9.249 4.570 1.00 0.00 C ATOM 257 C PRO A 15 -5.284 10.484 3.748 1.00 0.00 C ATOM 258 O PRO A 15 -4.486 10.397 2.813 1.00 0.00 O ATOM 259 CB PRO A 15 -4.736 9.059 5.780 1.00 0.00 C ATOM 260 CG PRO A 15 -3.635 8.188 5.278 1.00 0.00 C ATOM 261 CD PRO A 15 -4.288 7.240 4.307 1.00 0.00 C ATOM 0 HA PRO A 15 -6.690 9.412 4.871 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.354 10.013 6.142 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.265 8.592 6.611 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.859 8.778 4.790 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.158 7.647 6.095 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -3.611 6.960 3.500 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.602 6.317 4.794 1.00 0.00 H new ATOM 269 N GLU A 16 -5.877 11.606 4.124 1.00 0.00 N ATOM 270 CA GLU A 16 -5.551 12.875 3.494 1.00 0.00 C ATOM 271 C GLU A 16 -4.054 13.162 3.626 1.00 0.00 C ATOM 272 O GLU A 16 -3.484 13.021 4.707 1.00 0.00 O ATOM 273 CB GLU A 16 -6.372 14.010 4.112 1.00 0.00 C ATOM 274 CG GLU A 16 -6.127 15.376 3.486 1.00 0.00 C ATOM 275 CD GLU A 16 -7.000 16.427 4.110 1.00 0.00 C ATOM 276 OE1 GLU A 16 -7.768 16.095 4.981 1.00 0.00 O ATOM 277 OE2 GLU A 16 -6.824 17.582 3.797 1.00 0.00 O ATOM 0 H GLU A 16 -6.583 11.664 4.858 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.801 12.811 2.435 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.431 13.767 4.022 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.147 14.066 5.177 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.079 15.651 3.607 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.322 15.328 2.415 1.00 0.00 H new ATOM 285 N GLY A 17 -3.459 13.561 2.511 1.00 0.00 N ATOM 286 CA GLY A 17 -2.037 13.859 2.485 1.00 0.00 C ATOM 287 C GLY A 17 -1.238 12.674 1.935 1.00 0.00 C ATOM 288 O GLY A 17 -0.131 12.850 1.432 1.00 0.00 O ATOM 0 H GLY A 17 -3.937 13.685 1.618 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.858 14.740 1.869 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.693 14.098 3.491 1.00 0.00 H new ATOM 292 N LYS A 18 -1.834 11.496 2.050 1.00 0.00 N ATOM 293 CA LYS A 18 -1.244 10.301 1.474 1.00 0.00 C ATOM 294 C LYS A 18 -1.809 10.085 0.067 1.00 0.00 C ATOM 295 O LYS A 18 -2.934 10.491 -0.222 1.00 0.00 O ATOM 296 CB LYS A 18 -1.509 9.082 2.358 1.00 0.00 C ATOM 297 CG LYS A 18 -0.699 9.052 3.647 1.00 0.00 C ATOM 298 CD LYS A 18 -0.886 10.333 4.447 1.00 0.00 C ATOM 299 CE LYS A 18 0.414 11.117 4.547 1.00 0.00 C ATOM 300 NZ LYS A 18 0.407 12.061 5.698 1.00 0.00 N ATOM 0 H LYS A 18 -2.719 11.344 2.534 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.164 10.432 1.410 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.569 9.054 2.609 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.293 8.180 1.786 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.003 8.196 4.250 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.357 8.918 3.413 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.650 10.951 3.975 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.245 10.091 5.447 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.249 10.424 4.651 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.575 11.673 3.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.310 12.575 5.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.374 12.739 5.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.279 11.529 6.583 1.00 0.00 H new ATOM 314 N ASN A 19 -1.005 9.446 -0.768 1.00 0.00 N ATOM 315 CA ASN A 19 -1.336 9.321 -2.178 1.00 0.00 C ATOM 316 C ASN A 19 -1.064 7.886 -2.634 1.00 0.00 C ATOM 317 O ASN A 19 -1.909 7.264 -3.277 1.00 0.00 O ATOM 318 CB ASN A 19 -0.568 10.316 -3.029 1.00 0.00 C ATOM 319 CG ASN A 19 -0.926 10.265 -4.489 1.00 0.00 C ATOM 320 OD1 ASN A 19 -0.617 9.294 -5.191 1.00 0.00 O ATOM 321 ND2 ASN A 19 -1.501 11.338 -4.967 1.00 0.00 N ATOM 0 H ASN A 19 -0.124 9.009 -0.496 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.394 9.549 -2.307 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.754 11.322 -2.653 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.500 10.127 -2.919 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.715 11.401 -5.962 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.735 12.111 -4.345 1.00 0.00 H new ATOM 328 N LEU A 20 0.119 7.403 -2.285 1.00 0.00 N ATOM 329 CA LEU A 20 0.639 6.186 -2.887 1.00 0.00 C ATOM 330 C LEU A 20 0.147 4.976 -2.089 1.00 0.00 C ATOM 331 O LEU A 20 -0.182 5.099 -0.910 1.00 0.00 O ATOM 332 CB LEU A 20 2.172 6.223 -2.941 1.00 0.00 C ATOM 333 CG LEU A 20 2.772 7.487 -3.568 1.00 0.00 C ATOM 334 CD1 LEU A 20 4.293 7.432 -3.499 1.00 0.00 C ATOM 335 CD2 LEU A 20 2.303 7.611 -5.011 1.00 0.00 C ATOM 0 H LEU A 20 0.733 7.832 -1.593 1.00 0.00 H new ATOM 0 HA LEU A 20 0.275 6.106 -3.911 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.558 6.121 -1.927 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.521 5.357 -3.503 1.00 0.00 H new ATOM 0 HG LEU A 20 2.436 8.363 -3.013 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.710 8.334 -3.947 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.608 7.365 -2.458 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.651 6.558 -4.043 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.730 8.510 -5.456 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.628 6.737 -5.576 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.215 7.675 -5.036 1.00 0.00 H new ATOM 347 N CYS A 21 0.112 3.837 -2.765 1.00 0.00 N ATOM 348 CA CYS A 21 -0.193 2.583 -2.099 1.00 0.00 C ATOM 349 C CYS A 21 1.059 1.703 -2.134 1.00 0.00 C ATOM 350 O CYS A 21 1.722 1.601 -3.165 1.00 0.00 O ATOM 351 CB CYS A 21 -1.397 1.884 -2.731 1.00 0.00 C ATOM 352 SG CYS A 21 -3.002 2.721 -2.455 1.00 0.00 S ATOM 0 H CYS A 21 0.290 3.757 -3.766 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.471 2.778 -1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.228 1.798 -3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.459 0.870 -2.336 1.00 0.00 H new ATOM 358 N TYR A 22 1.345 1.091 -0.994 1.00 0.00 N ATOM 359 CA TYR A 22 2.524 0.249 -0.874 1.00 0.00 C ATOM 360 C TYR A 22 2.143 -1.166 -0.428 1.00 0.00 C ATOM 361 O TYR A 22 1.076 -1.373 0.149 1.00 0.00 O ATOM 362 CB TYR A 22 3.520 0.865 0.112 1.00 0.00 C ATOM 363 CG TYR A 22 3.057 0.833 1.552 1.00 0.00 C ATOM 364 CD1 TYR A 22 3.260 -0.289 2.341 1.00 0.00 C ATOM 365 CD2 TYR A 22 2.421 1.927 2.118 1.00 0.00 C ATOM 366 CE1 TYR A 22 2.840 -0.325 3.656 1.00 0.00 C ATOM 367 CE2 TYR A 22 1.997 1.905 3.433 1.00 0.00 C ATOM 368 CZ TYR A 22 2.208 0.777 4.199 1.00 0.00 C ATOM 369 OH TYR A 22 1.788 0.748 5.509 1.00 0.00 O ATOM 0 H TYR A 22 0.782 1.161 -0.146 1.00 0.00 H new ATOM 0 HA TYR A 22 2.995 0.183 -1.855 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.469 0.334 0.034 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.709 1.899 -0.176 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.756 -1.151 1.919 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.254 2.811 1.521 1.00 0.00 H new ATOM 0 HE1 TYR A 22 3.004 -1.208 4.256 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.503 2.766 3.859 1.00 0.00 H new ATOM 0 HH TYR A 22 1.364 1.602 5.735 1.00 0.00 H new ATOM 379 N LYS A 23 3.038 -2.099 -0.710 1.00 0.00 N ATOM 380 CA LYS A 23 2.931 -3.435 -0.144 1.00 0.00 C ATOM 381 C LYS A 23 4.272 -3.829 0.475 1.00 0.00 C ATOM 382 O LYS A 23 5.327 -3.415 -0.002 1.00 0.00 O ATOM 383 CB LYS A 23 2.509 -4.447 -1.210 1.00 0.00 C ATOM 384 CG LYS A 23 3.482 -4.576 -2.375 1.00 0.00 C ATOM 385 CD LYS A 23 3.104 -5.736 -3.286 1.00 0.00 C ATOM 386 CE LYS A 23 1.650 -5.644 -3.725 1.00 0.00 C ATOM 387 NZ LYS A 23 1.300 -6.701 -4.712 1.00 0.00 N ATOM 0 H LYS A 23 3.841 -1.958 -1.323 1.00 0.00 H new ATOM 0 HA LYS A 23 2.164 -3.434 0.630 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.392 -5.424 -0.740 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.532 -4.161 -1.599 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.491 -3.649 -2.948 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.492 -4.725 -1.993 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.751 -5.738 -4.163 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.270 -6.679 -2.765 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.001 -5.732 -2.853 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.464 -4.663 -4.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.268 -6.829 -4.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.633 -6.418 -5.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.754 -7.596 -4.438 1.00 0.00 H new ATOM 401 N MET A 24 4.188 -4.628 1.530 1.00 0.00 N ATOM 402 CA MET A 24 5.375 -5.016 2.271 1.00 0.00 C ATOM 403 C MET A 24 5.678 -6.505 2.080 1.00 0.00 C ATOM 404 O MET A 24 4.771 -7.334 2.101 1.00 0.00 O ATOM 405 CB MET A 24 5.197 -4.692 3.752 1.00 0.00 C ATOM 406 CG MET A 24 5.094 -3.205 4.063 1.00 0.00 C ATOM 407 SD MET A 24 4.759 -2.881 5.805 1.00 0.00 S ATOM 408 CE MET A 24 6.207 -3.606 6.569 1.00 0.00 C ATOM 0 H MET A 24 3.316 -5.017 1.888 1.00 0.00 H new ATOM 0 HA MET A 24 6.222 -4.449 1.885 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.298 -5.190 4.115 1.00 0.00 H new ATOM 0 HB3 MET A 24 6.038 -5.109 4.306 1.00 0.00 H new ATOM 0 HG2 MET A 24 6.024 -2.713 3.778 1.00 0.00 H new ATOM 0 HG3 MET A 24 4.302 -2.765 3.457 1.00 0.00 H new ATOM 0 HE1 MET A 24 6.315 -3.220 7.583 1.00 0.00 H new ATOM 0 HE2 MET A 24 6.096 -4.690 6.603 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.092 -3.350 5.987 1.00 0.00 H new ATOM 418 N PHE A 25 6.958 -6.797 1.898 1.00 0.00 N ATOM 419 CA PHE A 25 7.405 -8.176 1.817 1.00 0.00 C ATOM 420 C PHE A 25 8.307 -8.530 3.002 1.00 0.00 C ATOM 421 O PHE A 25 8.773 -7.645 3.718 1.00 0.00 O ATOM 422 CB PHE A 25 8.140 -8.419 0.498 1.00 0.00 C ATOM 423 CG PHE A 25 7.291 -8.195 -0.721 1.00 0.00 C ATOM 424 CD1 PHE A 25 7.200 -6.939 -1.301 1.00 0.00 C ATOM 425 CD2 PHE A 25 6.579 -9.241 -1.289 1.00 0.00 C ATOM 426 CE1 PHE A 25 6.418 -6.732 -2.421 1.00 0.00 C ATOM 427 CE2 PHE A 25 5.797 -9.038 -2.410 1.00 0.00 C ATOM 428 CZ PHE A 25 5.716 -7.782 -2.975 1.00 0.00 C ATOM 0 H PHE A 25 7.699 -6.102 1.804 1.00 0.00 H new ATOM 0 HA PHE A 25 6.527 -8.821 1.854 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.008 -7.761 0.450 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.515 -9.443 0.485 1.00 0.00 H new ATOM 0 HD1 PHE A 25 7.747 -6.112 -0.872 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.636 -10.226 -0.850 1.00 0.00 H new ATOM 0 HE1 PHE A 25 6.356 -5.748 -2.863 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.250 -9.862 -2.844 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.104 -7.621 -3.850 1.00 0.00 H new ATOM 438 N MET A 26 8.522 -9.827 3.175 1.00 0.00 N ATOM 439 CA MET A 26 9.474 -10.302 4.164 1.00 0.00 C ATOM 440 C MET A 26 10.555 -11.167 3.514 1.00 0.00 C ATOM 441 O MET A 26 10.282 -11.898 2.561 1.00 0.00 O ATOM 442 CB MET A 26 8.749 -11.085 5.257 1.00 0.00 C ATOM 443 CG MET A 26 7.782 -10.255 6.090 1.00 0.00 C ATOM 444 SD MET A 26 6.997 -11.213 7.402 1.00 0.00 S ATOM 445 CE MET A 26 8.394 -11.523 8.477 1.00 0.00 C ATOM 0 H MET A 26 8.053 -10.563 2.647 1.00 0.00 H new ATOM 0 HA MET A 26 9.961 -9.437 4.614 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.200 -11.906 4.795 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.490 -11.531 5.920 1.00 0.00 H new ATOM 0 HG2 MET A 26 8.317 -9.414 6.530 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.013 -9.838 5.439 1.00 0.00 H new ATOM 0 HE1 MET A 26 8.036 -11.814 9.465 1.00 0.00 H new ATOM 0 HE2 MET A 26 9.002 -12.326 8.061 1.00 0.00 H new ATOM 0 HE3 MET A 26 8.996 -10.618 8.561 1.00 0.00 H new ATOM 455 N MET A 27 11.760 -11.057 4.053 1.00 0.00 N ATOM 456 CA MET A 27 12.865 -11.880 3.591 1.00 0.00 C ATOM 457 C MET A 27 12.487 -13.362 3.603 1.00 0.00 C ATOM 458 O MET A 27 13.075 -14.162 2.879 1.00 0.00 O ATOM 459 CB MET A 27 14.099 -11.638 4.458 1.00 0.00 C ATOM 460 CG MET A 27 14.769 -10.289 4.236 1.00 0.00 C ATOM 461 SD MET A 27 15.388 -10.090 2.553 1.00 0.00 S ATOM 462 CE MET A 27 16.715 -11.291 2.535 1.00 0.00 C ATOM 0 H MET A 27 11.996 -10.410 4.806 1.00 0.00 H new ATOM 0 HA MET A 27 13.095 -11.599 2.563 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.813 -11.720 5.507 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.825 -12.427 4.263 1.00 0.00 H new ATOM 0 HG2 MET A 27 14.056 -9.493 4.453 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.595 -10.178 4.938 1.00 0.00 H new ATOM 0 HE1 MET A 27 17.379 -11.087 1.695 1.00 0.00 H new ATOM 0 HE2 MET A 27 17.277 -11.226 3.467 1.00 0.00 H new ATOM 0 HE3 MET A 27 16.298 -12.293 2.432 1.00 0.00 H new ATOM 472 N SER A 28 11.507 -13.684 4.436 1.00 0.00 N ATOM 473 CA SER A 28 10.890 -14.997 4.393 1.00 0.00 C ATOM 474 C SER A 28 10.030 -15.132 3.135 1.00 0.00 C ATOM 475 O SER A 28 10.378 -15.875 2.218 1.00 0.00 O ATOM 476 CB SER A 28 10.059 -15.228 5.641 1.00 0.00 C ATOM 477 OG SER A 28 9.449 -16.490 5.641 1.00 0.00 O ATOM 0 H SER A 28 11.126 -13.057 5.144 1.00 0.00 H new ATOM 0 HA SER A 28 11.672 -15.755 4.359 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.694 -15.133 6.522 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.293 -14.456 5.715 1.00 0.00 H new ATOM 0 HG SER A 28 8.925 -16.600 6.462 1.00 0.00 H new ATOM 483 N ASP A 29 8.927 -14.399 3.129 1.00 0.00 N ATOM 484 CA ASP A 29 7.951 -14.524 2.061 1.00 0.00 C ATOM 485 C ASP A 29 8.110 -13.349 1.092 1.00 0.00 C ATOM 486 O ASP A 29 7.498 -12.299 1.279 1.00 0.00 O ATOM 487 CB ASP A 29 6.529 -14.575 2.623 1.00 0.00 C ATOM 488 CG ASP A 29 5.447 -14.817 1.579 1.00 0.00 C ATOM 489 OD1 ASP A 29 5.780 -14.930 0.423 1.00 0.00 O ATOM 490 OD2 ASP A 29 4.324 -15.043 1.959 1.00 0.00 O ATOM 0 H ASP A 29 8.688 -13.716 3.848 1.00 0.00 H new ATOM 0 HA ASP A 29 8.126 -15.457 1.526 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.476 -15.364 3.373 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.320 -13.635 3.134 1.00 0.00 H new ATOM 496 N LEU A 30 8.935 -13.566 0.078 1.00 0.00 N ATOM 497 CA LEU A 30 9.105 -12.578 -0.973 1.00 0.00 C ATOM 498 C LEU A 30 7.943 -12.686 -1.963 1.00 0.00 C ATOM 499 O LEU A 30 7.558 -11.696 -2.584 1.00 0.00 O ATOM 500 CB LEU A 30 10.483 -12.721 -1.622 1.00 0.00 C ATOM 501 CG LEU A 30 11.661 -12.149 -0.834 1.00 0.00 C ATOM 502 CD1 LEU A 30 11.304 -10.792 -0.222 1.00 0.00 C ATOM 503 CD2 LEU A 30 12.146 -13.142 0.225 1.00 0.00 C ATOM 0 H LEU A 30 9.493 -14.412 -0.038 1.00 0.00 H new ATOM 0 HA LEU A 30 9.076 -11.570 -0.558 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.671 -13.780 -1.799 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.455 -12.235 -2.597 1.00 0.00 H new ATOM 0 HG LEU A 30 12.487 -11.985 -1.526 1.00 0.00 H new ATOM 0 HD11 LEU A 30 12.159 -10.407 0.333 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.042 -10.092 -1.016 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.456 -10.909 0.453 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.985 -12.710 0.771 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.334 -13.359 0.919 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.465 -14.064 -0.260 1.00 0.00 H new ATOM 515 N THR A 31 7.418 -13.897 -2.080 1.00 0.00 N ATOM 516 CA THR A 31 6.466 -14.202 -3.134 1.00 0.00 C ATOM 517 C THR A 31 5.163 -13.431 -2.914 1.00 0.00 C ATOM 518 O THR A 31 4.590 -12.889 -3.859 1.00 0.00 O ATOM 519 CB THR A 31 6.166 -15.710 -3.207 1.00 0.00 C ATOM 520 OG1 THR A 31 7.373 -16.428 -3.491 1.00 0.00 O ATOM 521 CG2 THR A 31 5.141 -15.998 -4.293 1.00 0.00 C ATOM 0 H THR A 31 7.634 -14.679 -1.462 1.00 0.00 H new ATOM 0 HA THR A 31 6.916 -13.897 -4.079 1.00 0.00 H new ATOM 0 HB THR A 31 5.763 -16.031 -2.247 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.180 -17.388 -3.535 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.941 -17.069 -4.330 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.217 -15.464 -4.072 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.529 -15.668 -5.257 1.00 0.00 H new ATOM 529 N ILE A 32 4.731 -13.406 -1.663 1.00 0.00 N ATOM 530 CA ILE A 32 3.455 -12.801 -1.322 1.00 0.00 C ATOM 531 C ILE A 32 3.671 -11.742 -0.240 1.00 0.00 C ATOM 532 O ILE A 32 4.250 -12.028 0.808 1.00 0.00 O ATOM 533 CB ILE A 32 2.437 -13.846 -0.832 1.00 0.00 C ATOM 534 CG1 ILE A 32 2.093 -14.826 -1.957 1.00 0.00 C ATOM 535 CG2 ILE A 32 1.180 -13.163 -0.315 1.00 0.00 C ATOM 536 CD1 ILE A 32 1.414 -14.180 -3.143 1.00 0.00 C ATOM 0 H ILE A 32 5.243 -13.796 -0.871 1.00 0.00 H new ATOM 0 HA ILE A 32 3.047 -12.342 -2.223 1.00 0.00 H new ATOM 0 HB ILE A 32 2.885 -14.407 -0.012 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.008 -15.312 -2.295 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.445 -15.607 -1.560 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.471 -13.917 0.027 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.439 -12.505 0.514 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.728 -12.577 -1.116 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.202 -14.937 -3.898 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.481 -13.718 -2.821 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.069 -13.419 -3.567 1.00 0.00 H new ATOM 548 N PRO A 33 3.180 -10.507 -0.537 1.00 0.00 N ATOM 549 CA PRO A 33 3.297 -9.409 0.407 1.00 0.00 C ATOM 550 C PRO A 33 2.398 -9.637 1.625 1.00 0.00 C ATOM 551 O PRO A 33 1.402 -10.353 1.541 1.00 0.00 O ATOM 552 CB PRO A 33 2.878 -8.178 -0.402 1.00 0.00 C ATOM 553 CG PRO A 33 1.971 -8.716 -1.455 1.00 0.00 C ATOM 554 CD PRO A 33 2.525 -10.072 -1.804 1.00 0.00 C ATOM 0 HA PRO A 33 4.302 -9.301 0.815 1.00 0.00 H new ATOM 0 HB2 PRO A 33 2.369 -7.446 0.224 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.742 -7.678 -0.840 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.947 -8.792 -1.090 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.951 -8.063 -2.328 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.738 -10.762 -2.109 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.237 -10.017 -2.627 1.00 0.00 H new ATOM 562 N VAL A 34 2.785 -9.014 2.730 1.00 0.00 N ATOM 563 CA VAL A 34 2.260 -9.399 4.029 1.00 0.00 C ATOM 564 C VAL A 34 1.420 -8.253 4.593 1.00 0.00 C ATOM 565 O VAL A 34 0.555 -8.472 5.442 1.00 0.00 O ATOM 566 CB VAL A 34 3.384 -9.757 5.019 1.00 0.00 C ATOM 567 CG1 VAL A 34 4.221 -10.908 4.481 1.00 0.00 C ATOM 568 CG2 VAL A 34 4.262 -8.544 5.291 1.00 0.00 C ATOM 0 H VAL A 34 3.456 -8.246 2.752 1.00 0.00 H new ATOM 0 HA VAL A 34 1.644 -10.288 3.895 1.00 0.00 H new ATOM 0 HB VAL A 34 2.928 -10.070 5.958 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.011 -11.148 5.193 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.586 -11.782 4.335 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.667 -10.620 3.529 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.051 -8.816 5.993 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.709 -8.202 4.358 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.656 -7.745 5.718 1.00 0.00 H new ATOM 578 N LYS A 35 1.702 -7.055 4.100 1.00 0.00 N ATOM 579 CA LYS A 35 0.978 -5.876 4.541 1.00 0.00 C ATOM 580 C LYS A 35 0.812 -4.914 3.363 1.00 0.00 C ATOM 581 O LYS A 35 1.697 -4.807 2.516 1.00 0.00 O ATOM 582 CB LYS A 35 1.705 -5.194 5.701 1.00 0.00 C ATOM 583 CG LYS A 35 1.559 -5.904 7.040 1.00 0.00 C ATOM 584 CD LYS A 35 1.828 -4.958 8.201 1.00 0.00 C ATOM 585 CE LYS A 35 0.639 -4.043 8.457 1.00 0.00 C ATOM 586 NZ LYS A 35 0.807 -3.250 9.704 1.00 0.00 N ATOM 0 H LYS A 35 2.422 -6.877 3.400 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.007 -6.175 4.900 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.765 -5.120 5.456 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.329 -4.176 5.801 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.553 -6.314 7.128 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.251 -6.745 7.085 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.046 -5.535 9.100 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.712 -4.357 7.986 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.513 -3.367 7.611 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.270 -4.640 8.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.024 -2.640 9.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.902 -3.894 10.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.660 -2.661 9.628 1.00 0.00 H new ATOM 600 N ARG A 36 -0.329 -4.239 3.347 1.00 0.00 N ATOM 601 CA ARG A 36 -0.557 -3.180 2.378 1.00 0.00 C ATOM 602 C ARG A 36 -1.271 -2.000 3.041 1.00 0.00 C ATOM 603 O ARG A 36 -2.024 -2.183 3.996 1.00 0.00 O ATOM 604 CB ARG A 36 -1.301 -3.675 1.147 1.00 0.00 C ATOM 605 CG ARG A 36 -0.676 -4.881 0.464 1.00 0.00 C ATOM 606 CD ARG A 36 -1.104 -6.191 1.019 1.00 0.00 C ATOM 607 NE ARG A 36 -2.452 -6.591 0.648 1.00 0.00 N ATOM 608 CZ ARG A 36 -2.776 -7.210 -0.504 1.00 0.00 C ATOM 609 NH1 ARG A 36 -1.864 -7.468 -1.414 1.00 0.00 N ATOM 610 NH2 ARG A 36 -4.042 -7.530 -0.705 1.00 0.00 N ATOM 0 H ARG A 36 -1.104 -4.405 3.989 1.00 0.00 H new ATOM 0 HA ARG A 36 0.415 -2.836 2.024 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.322 -3.927 1.434 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.364 -2.860 0.426 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.924 -4.851 -0.597 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.409 -4.805 0.540 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.406 -6.959 0.685 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.037 -6.150 2.106 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.205 -6.389 1.306 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.893 -7.199 -1.254 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.127 -7.937 -2.281 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.743 -7.308 0.002 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.319 -7.999 -1.567 1.00 0.00 H new ATOM 624 N GLY A 37 -1.008 -0.815 2.511 1.00 0.00 N ATOM 625 CA GLY A 37 -1.530 0.404 3.102 1.00 0.00 C ATOM 626 C GLY A 37 -1.179 1.623 2.248 1.00 0.00 C ATOM 627 O GLY A 37 -0.717 1.481 1.117 1.00 0.00 O ATOM 0 H GLY A 37 -0.439 -0.673 1.677 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.612 0.328 3.205 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.122 0.529 4.105 1.00 0.00 H new ATOM 631 N CYS A 38 -1.411 2.795 2.822 1.00 0.00 N ATOM 632 CA CYS A 38 -1.220 4.036 2.092 1.00 0.00 C ATOM 633 C CYS A 38 -0.013 4.764 2.689 1.00 0.00 C ATOM 634 O CYS A 38 0.307 4.582 3.863 1.00 0.00 O ATOM 635 CB CYS A 38 -2.517 4.802 2.356 1.00 0.00 C ATOM 636 SG CYS A 38 -4.003 4.009 1.699 1.00 0.00 S ATOM 0 H CYS A 38 -1.729 2.911 3.784 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.029 3.914 1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.635 4.932 3.432 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.430 5.798 1.923 1.00 0.00 H new ATOM 642 N ILE A 39 0.620 5.575 1.856 1.00 0.00 N ATOM 643 CA ILE A 39 1.629 6.503 2.338 1.00 0.00 C ATOM 644 C ILE A 39 1.829 7.613 1.304 1.00 0.00 C ATOM 645 O ILE A 39 1.443 7.466 0.145 1.00 0.00 O ATOM 646 CB ILE A 39 2.972 5.801 2.613 1.00 0.00 C ATOM 647 CG1 ILE A 39 3.882 6.701 3.453 1.00 0.00 C ATOM 648 CG2 ILE A 39 3.650 5.420 1.307 1.00 0.00 C ATOM 649 CD1 ILE A 39 4.971 5.953 4.188 1.00 0.00 C ATOM 0 H ILE A 39 0.454 5.609 0.850 1.00 0.00 H new ATOM 0 HA ILE A 39 1.278 6.923 3.281 1.00 0.00 H new ATOM 0 HB ILE A 39 2.778 4.888 3.176 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.341 7.446 2.803 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.273 7.242 4.177 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.598 4.925 1.520 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.005 4.743 0.746 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.834 6.318 0.717 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.574 6.658 4.761 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.521 5.227 4.865 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.605 5.434 3.469 1.00 0.00 H new ATOM 661 N ASP A 40 2.432 8.701 1.759 1.00 0.00 N ATOM 662 CA ASP A 40 2.703 9.830 0.884 1.00 0.00 C ATOM 663 C ASP A 40 4.063 9.632 0.210 1.00 0.00 C ATOM 664 O ASP A 40 4.186 9.788 -1.003 1.00 0.00 O ATOM 665 CB ASP A 40 2.672 11.146 1.664 1.00 0.00 C ATOM 666 CG ASP A 40 3.557 11.164 2.903 1.00 0.00 C ATOM 667 OD1 ASP A 40 4.039 10.123 3.280 1.00 0.00 O ATOM 668 OD2 ASP A 40 3.871 12.234 3.368 1.00 0.00 O ATOM 0 H ASP A 40 2.741 8.825 2.723 1.00 0.00 H new ATOM 0 HA ASP A 40 1.927 9.882 0.120 1.00 0.00 H new ATOM 0 HB2 ASP A 40 2.980 11.955 1.001 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.644 11.353 1.963 1.00 0.00 H new ATOM 674 N VAL A 41 5.050 9.289 1.027 1.00 0.00 N ATOM 675 CA VAL A 41 6.399 9.088 0.529 1.00 0.00 C ATOM 676 C VAL A 41 6.781 7.615 0.683 1.00 0.00 C ATOM 677 O VAL A 41 6.647 7.044 1.764 1.00 0.00 O ATOM 678 CB VAL A 41 7.421 9.972 1.269 1.00 0.00 C ATOM 679 CG1 VAL A 41 8.821 9.733 0.727 1.00 0.00 C ATOM 680 CG2 VAL A 41 7.046 11.441 1.142 1.00 0.00 C ATOM 0 H VAL A 41 4.941 9.145 2.031 1.00 0.00 H new ATOM 0 HA VAL A 41 6.417 9.374 -0.523 1.00 0.00 H new ATOM 0 HB VAL A 41 7.408 9.703 2.325 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.531 10.365 1.261 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.091 8.686 0.866 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.846 9.976 -0.335 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.779 12.051 1.671 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.031 11.723 0.089 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.059 11.603 1.575 1.00 0.00 H new ATOM 690 N CYS A 42 7.248 7.041 -0.417 1.00 0.00 N ATOM 691 CA CYS A 42 7.510 5.613 -0.459 1.00 0.00 C ATOM 692 C CYS A 42 8.718 5.317 0.431 1.00 0.00 C ATOM 693 O CYS A 42 9.793 5.882 0.232 1.00 0.00 O ATOM 694 CB CYS A 42 7.721 5.120 -1.892 1.00 0.00 C ATOM 695 SG CYS A 42 7.900 3.307 -2.063 1.00 0.00 S ATOM 0 H CYS A 42 7.451 7.539 -1.284 1.00 0.00 H new ATOM 0 HA CYS A 42 6.643 5.071 -0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.878 5.447 -2.501 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.612 5.599 -2.298 1.00 0.00 H new ATOM 701 N PRO A 43 8.496 4.409 1.419 1.00 0.00 N ATOM 702 CA PRO A 43 9.548 4.049 2.354 1.00 0.00 C ATOM 703 C PRO A 43 10.635 3.222 1.667 1.00 0.00 C ATOM 704 O PRO A 43 10.335 2.344 0.858 1.00 0.00 O ATOM 705 CB PRO A 43 8.819 3.257 3.445 1.00 0.00 C ATOM 706 CG PRO A 43 7.612 2.710 2.763 1.00 0.00 C ATOM 707 CD PRO A 43 7.216 3.753 1.753 1.00 0.00 C ATOM 0 HA PRO A 43 10.070 4.915 2.761 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.446 2.459 3.843 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.546 3.896 4.284 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.832 1.758 2.279 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.807 2.527 3.475 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.752 3.305 0.874 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.498 4.461 2.167 1.00 0.00 H new ATOM 715 N LYS A 44 11.877 3.532 2.010 1.00 0.00 N ATOM 716 CA LYS A 44 13.011 2.838 1.422 1.00 0.00 C ATOM 717 C LYS A 44 13.044 1.399 1.938 1.00 0.00 C ATOM 718 O LYS A 44 12.506 1.104 3.003 1.00 0.00 O ATOM 719 CB LYS A 44 14.319 3.561 1.747 1.00 0.00 C ATOM 720 CG LYS A 44 14.450 4.939 1.112 1.00 0.00 C ATOM 721 CD LYS A 44 15.772 5.594 1.481 1.00 0.00 C ATOM 722 CE LYS A 44 15.925 6.951 0.810 1.00 0.00 C ATOM 723 NZ LYS A 44 17.213 7.606 1.164 1.00 0.00 N ATOM 0 H LYS A 44 12.123 4.254 2.687 1.00 0.00 H new ATOM 0 HA LYS A 44 12.901 2.828 0.338 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.405 3.663 2.829 1.00 0.00 H new ATOM 0 HB3 LYS A 44 15.154 2.942 1.418 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.375 4.851 0.028 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.625 5.572 1.438 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.832 5.712 2.563 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.596 4.945 1.185 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.865 6.829 -0.272 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.097 7.596 1.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 17.277 8.527 0.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 17.260 7.746 2.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 18.004 7.003 0.860 1.00 0.00 H new ATOM 737 N ASN A 45 13.684 0.541 1.158 1.00 0.00 N ATOM 738 CA ASN A 45 13.686 -0.881 1.454 1.00 0.00 C ATOM 739 C ASN A 45 14.604 -1.148 2.648 1.00 0.00 C ATOM 740 O ASN A 45 15.657 -0.525 2.778 1.00 0.00 O ATOM 741 CB ASN A 45 14.107 -1.707 0.252 1.00 0.00 C ATOM 742 CG ASN A 45 13.140 -1.639 -0.898 1.00 0.00 C ATOM 743 OD1 ASN A 45 11.945 -1.379 -0.716 1.00 0.00 O ATOM 744 ND2 ASN A 45 13.633 -1.951 -2.070 1.00 0.00 N ATOM 0 H ASN A 45 14.205 0.803 0.321 1.00 0.00 H new ATOM 0 HA ASN A 45 12.669 -1.183 1.704 1.00 0.00 H new ATOM 0 HB2 ASN A 45 15.085 -1.366 -0.087 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.220 -2.747 0.559 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.023 -1.988 -2.887 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.627 -2.157 -2.167 1.00 0.00 H new ATOM 751 N SER A 46 14.173 -2.076 3.491 1.00 0.00 N ATOM 752 CA SER A 46 14.969 -2.472 4.639 1.00 0.00 C ATOM 753 C SER A 46 15.526 -3.881 4.427 1.00 0.00 C ATOM 754 O SER A 46 15.204 -4.538 3.439 1.00 0.00 O ATOM 755 CB SER A 46 14.137 -2.404 5.905 1.00 0.00 C ATOM 756 OG SER A 46 13.109 -3.357 5.911 1.00 0.00 O ATOM 0 H SER A 46 13.282 -2.565 3.401 1.00 0.00 H new ATOM 0 HA SER A 46 15.806 -1.782 4.747 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.781 -2.560 6.771 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.707 -1.407 6.003 1.00 0.00 H new ATOM 0 HG SER A 46 12.649 -3.348 5.046 1.00 0.00 H new ATOM 762 N LEU A 47 16.351 -4.305 5.374 1.00 0.00 N ATOM 763 CA LEU A 47 16.974 -5.615 5.291 1.00 0.00 C ATOM 764 C LEU A 47 15.939 -6.692 5.627 1.00 0.00 C ATOM 765 O LEU A 47 16.045 -7.827 5.166 1.00 0.00 O ATOM 766 CB LEU A 47 18.181 -5.699 6.234 1.00 0.00 C ATOM 767 CG LEU A 47 19.336 -4.747 5.901 1.00 0.00 C ATOM 768 CD1 LEU A 47 20.409 -4.831 6.979 1.00 0.00 C ATOM 769 CD2 LEU A 47 19.913 -5.103 4.539 1.00 0.00 C ATOM 0 H LEU A 47 16.602 -3.765 6.202 1.00 0.00 H new ATOM 0 HA LEU A 47 17.336 -5.778 4.276 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.843 -5.494 7.250 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.559 -6.721 6.224 1.00 0.00 H new ATOM 0 HG LEU A 47 18.964 -3.723 5.868 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.225 -4.151 6.734 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.981 -4.551 7.941 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.790 -5.851 7.034 1.00 0.00 H new ATOM 0 HD21 LEU A 47 20.734 -4.426 4.303 1.00 0.00 H new ATOM 0 HD22 LEU A 47 20.282 -6.128 4.557 1.00 0.00 H new ATOM 0 HD23 LEU A 47 19.137 -5.010 3.779 1.00 0.00 H new ATOM 781 N LEU A 48 14.960 -6.295 6.428 1.00 0.00 N ATOM 782 CA LEU A 48 13.988 -7.241 6.945 1.00 0.00 C ATOM 783 C LEU A 48 12.796 -7.316 5.991 1.00 0.00 C ATOM 784 O LEU A 48 12.393 -8.402 5.579 1.00 0.00 O ATOM 785 CB LEU A 48 13.538 -6.837 8.355 1.00 0.00 C ATOM 786 CG LEU A 48 14.650 -6.815 9.413 1.00 0.00 C ATOM 787 CD1 LEU A 48 14.097 -6.313 10.740 1.00 0.00 C ATOM 788 CD2 LEU A 48 15.235 -8.210 9.566 1.00 0.00 C ATOM 0 H LEU A 48 14.820 -5.331 6.731 1.00 0.00 H new ATOM 0 HA LEU A 48 14.447 -8.227 7.015 1.00 0.00 H new ATOM 0 HB2 LEU A 48 13.086 -5.846 8.305 1.00 0.00 H new ATOM 0 HB3 LEU A 48 12.760 -7.526 8.683 1.00 0.00 H new ATOM 0 HG LEU A 48 15.442 -6.137 9.094 1.00 0.00 H new ATOM 0 HD11 LEU A 48 14.893 -6.301 11.485 1.00 0.00 H new ATOM 0 HD12 LEU A 48 13.704 -5.304 10.612 1.00 0.00 H new ATOM 0 HD13 LEU A 48 13.297 -6.974 11.074 1.00 0.00 H new ATOM 0 HD21 LEU A 48 16.024 -8.193 10.317 1.00 0.00 H new ATOM 0 HD22 LEU A 48 14.452 -8.901 9.878 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.649 -8.538 8.612 1.00 0.00 H new ATOM 800 N VAL A 49 12.264 -6.146 5.665 1.00 0.00 N ATOM 801 CA VAL A 49 11.069 -6.071 4.842 1.00 0.00 C ATOM 802 C VAL A 49 11.349 -5.184 3.625 1.00 0.00 C ATOM 803 O VAL A 49 12.110 -4.222 3.714 1.00 0.00 O ATOM 804 CB VAL A 49 9.866 -5.513 5.628 1.00 0.00 C ATOM 805 CG1 VAL A 49 9.473 -6.466 6.746 1.00 0.00 C ATOM 806 CG2 VAL A 49 10.190 -4.137 6.190 1.00 0.00 C ATOM 0 H VAL A 49 12.639 -5.243 5.956 1.00 0.00 H new ATOM 0 HA VAL A 49 10.814 -7.081 4.522 1.00 0.00 H new ATOM 0 HB VAL A 49 9.022 -5.416 4.945 1.00 0.00 H new ATOM 0 HG11 VAL A 49 8.622 -6.057 7.291 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.201 -7.432 6.322 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.314 -6.593 7.428 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.330 -3.758 6.742 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.047 -4.210 6.859 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.425 -3.456 5.372 1.00 0.00 H new ATOM 816 N LYS A 50 10.716 -5.541 2.517 1.00 0.00 N ATOM 817 CA LYS A 50 10.859 -4.769 1.293 1.00 0.00 C ATOM 818 C LYS A 50 9.582 -3.964 1.052 1.00 0.00 C ATOM 819 O LYS A 50 8.484 -4.424 1.367 1.00 0.00 O ATOM 820 CB LYS A 50 11.155 -5.683 0.103 1.00 0.00 C ATOM 821 CG LYS A 50 11.288 -4.958 -1.229 1.00 0.00 C ATOM 822 CD LYS A 50 11.541 -5.934 -2.369 1.00 0.00 C ATOM 823 CE LYS A 50 11.632 -5.215 -3.705 1.00 0.00 C ATOM 824 NZ LYS A 50 11.808 -6.165 -4.838 1.00 0.00 N ATOM 0 H LYS A 50 10.104 -6.353 2.441 1.00 0.00 H new ATOM 0 HA LYS A 50 11.701 -4.085 1.400 1.00 0.00 H new ATOM 0 HB2 LYS A 50 12.078 -6.228 0.300 1.00 0.00 H new ATOM 0 HB3 LYS A 50 10.359 -6.423 0.022 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.379 -4.391 -1.429 1.00 0.00 H new ATOM 0 HG3 LYS A 50 12.106 -4.240 -1.174 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.466 -6.480 -2.184 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.738 -6.670 -2.404 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.728 -4.626 -3.862 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.468 -4.516 -3.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.866 -5.634 -5.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.684 -6.709 -4.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.998 -6.816 -4.874 1.00 0.00 H new ATOM 838 N TYR A 51 9.766 -2.775 0.496 1.00 0.00 N ATOM 839 CA TYR A 51 8.645 -1.889 0.235 1.00 0.00 C ATOM 840 C TYR A 51 8.479 -1.640 -1.266 1.00 0.00 C ATOM 841 O TYR A 51 9.430 -1.252 -1.942 1.00 0.00 O ATOM 842 CB TYR A 51 8.834 -0.563 0.975 1.00 0.00 C ATOM 843 CG TYR A 51 8.847 -0.697 2.481 1.00 0.00 C ATOM 844 CD1 TYR A 51 10.041 -0.829 3.175 1.00 0.00 C ATOM 845 CD2 TYR A 51 7.664 -0.691 3.206 1.00 0.00 C ATOM 846 CE1 TYR A 51 10.058 -0.952 4.551 1.00 0.00 C ATOM 847 CE2 TYR A 51 7.669 -0.814 4.581 1.00 0.00 C ATOM 848 CZ TYR A 51 8.869 -0.944 5.251 1.00 0.00 C ATOM 849 OH TYR A 51 8.879 -1.065 6.622 1.00 0.00 O ATOM 0 H TYR A 51 10.675 -2.405 0.219 1.00 0.00 H new ATOM 0 HA TYR A 51 7.739 -2.372 0.601 1.00 0.00 H new ATOM 0 HB2 TYR A 51 9.771 -0.109 0.653 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.034 0.119 0.688 1.00 0.00 H new ATOM 0 HD1 TYR A 51 10.973 -0.836 2.630 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.723 -0.588 2.686 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.996 -1.054 5.076 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.739 -0.809 5.130 1.00 0.00 H new ATOM 0 HH TYR A 51 7.959 -1.040 6.959 1.00 0.00 H new ATOM 859 N VAL A 52 7.265 -1.873 -1.740 1.00 0.00 N ATOM 860 CA VAL A 52 6.913 -1.515 -3.104 1.00 0.00 C ATOM 861 C VAL A 52 5.673 -0.619 -3.088 1.00 0.00 C ATOM 862 O VAL A 52 4.656 -0.971 -2.492 1.00 0.00 O ATOM 863 CB VAL A 52 6.646 -2.756 -3.974 1.00 0.00 C ATOM 864 CG1 VAL A 52 6.321 -2.347 -5.402 1.00 0.00 C ATOM 865 CG2 VAL A 52 7.847 -3.691 -3.950 1.00 0.00 C ATOM 0 H VAL A 52 6.512 -2.305 -1.205 1.00 0.00 H new ATOM 0 HA VAL A 52 7.758 -0.983 -3.541 1.00 0.00 H new ATOM 0 HB VAL A 52 5.786 -3.285 -3.563 1.00 0.00 H new ATOM 0 HG11 VAL A 52 6.135 -3.238 -6.002 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.433 -1.715 -5.406 1.00 0.00 H new ATOM 0 HG13 VAL A 52 7.161 -1.795 -5.823 1.00 0.00 H new ATOM 0 HG21 VAL A 52 7.641 -4.563 -4.570 1.00 0.00 H new ATOM 0 HG22 VAL A 52 8.722 -3.169 -4.337 1.00 0.00 H new ATOM 0 HG23 VAL A 52 8.039 -4.011 -2.926 1.00 0.00 H new ATOM 875 N CYS A 53 5.798 0.523 -3.749 1.00 0.00 N ATOM 876 CA CYS A 53 4.724 1.501 -3.763 1.00 0.00 C ATOM 877 C CYS A 53 4.264 1.691 -5.209 1.00 0.00 C ATOM 878 O CYS A 53 4.954 1.279 -6.142 1.00 0.00 O ATOM 879 CB CYS A 53 5.154 2.824 -3.122 1.00 0.00 C ATOM 880 SG CYS A 53 6.066 2.652 -1.546 1.00 0.00 S ATOM 0 H CYS A 53 6.627 0.792 -4.279 1.00 0.00 H new ATOM 0 HA CYS A 53 3.890 1.136 -3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.779 3.368 -3.830 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.267 3.432 -2.947 1.00 0.00 H new ATOM 886 N CYS A 54 3.104 2.313 -5.352 1.00 0.00 N ATOM 887 CA CYS A 54 2.588 2.642 -6.670 1.00 0.00 C ATOM 888 C CYS A 54 1.737 3.909 -6.550 1.00 0.00 C ATOM 889 O CYS A 54 1.179 4.190 -5.491 1.00 0.00 O ATOM 890 CB CYS A 54 1.729 1.428 -7.026 1.00 0.00 C ATOM 891 SG CYS A 54 0.247 1.235 -6.008 1.00 0.00 S ATOM 0 H CYS A 54 2.506 2.598 -4.577 1.00 0.00 H new ATOM 0 HA CYS A 54 3.352 2.835 -7.424 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.429 1.505 -8.071 1.00 0.00 H new ATOM 0 HB3 CYS A 54 2.338 0.528 -6.934 1.00 0.00 H new ATOM 897 N ASN A 55 1.666 4.642 -7.653 1.00 0.00 N ATOM 898 CA ASN A 55 0.875 5.858 -7.691 1.00 0.00 C ATOM 899 C ASN A 55 -0.475 5.565 -8.352 1.00 0.00 C ATOM 900 O ASN A 55 -1.004 6.398 -9.087 1.00 0.00 O ATOM 901 CB ASN A 55 1.601 6.980 -8.411 1.00 0.00 C ATOM 902 CG ASN A 55 1.907 6.676 -9.851 1.00 0.00 C ATOM 903 OD1 ASN A 55 1.771 5.535 -10.308 1.00 0.00 O ATOM 904 ND2 ASN A 55 2.398 7.670 -10.546 1.00 0.00 N ATOM 0 H ASN A 55 2.144 4.416 -8.525 1.00 0.00 H new ATOM 0 HA ASN A 55 0.710 6.195 -6.668 1.00 0.00 H new ATOM 0 HB2 ASN A 55 0.994 7.884 -8.361 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.533 7.192 -7.888 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.689 7.522 -11.512 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.489 8.593 -10.122 1.00 0.00 H new ATOM 911 N THR A 56 -0.990 4.378 -8.069 1.00 0.00 N ATOM 912 CA THR A 56 -2.247 3.949 -8.657 1.00 0.00 C ATOM 913 C THR A 56 -3.157 3.342 -7.587 1.00 0.00 C ATOM 914 O THR A 56 -2.717 3.085 -6.467 1.00 0.00 O ATOM 915 CB THR A 56 -2.025 2.923 -9.784 1.00 0.00 C ATOM 916 OG1 THR A 56 -1.408 1.746 -9.246 1.00 0.00 O ATOM 917 CG2 THR A 56 -1.135 3.508 -10.870 1.00 0.00 C ATOM 0 H THR A 56 -0.560 3.700 -7.440 1.00 0.00 H new ATOM 0 HA THR A 56 -2.724 4.831 -9.085 1.00 0.00 H new ATOM 0 HB THR A 56 -2.991 2.668 -10.220 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.268 1.093 -9.963 1.00 0.00 H new ATOM 0 HG21 THR A 56 -0.989 2.769 -11.658 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.608 4.396 -11.289 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.169 3.778 -10.443 1.00 0.00 H new ATOM 925 N ASP A 57 -4.408 3.130 -7.969 1.00 0.00 N ATOM 926 CA ASP A 57 -5.396 2.608 -7.040 1.00 0.00 C ATOM 927 C ASP A 57 -5.358 1.081 -7.069 1.00 0.00 C ATOM 928 O ASP A 57 -5.227 0.478 -8.133 1.00 0.00 O ATOM 929 CB ASP A 57 -6.795 3.122 -7.384 1.00 0.00 C ATOM 930 CG ASP A 57 -7.014 4.600 -7.087 1.00 0.00 C ATOM 931 OD1 ASP A 57 -6.741 5.011 -5.984 1.00 0.00 O ATOM 932 OD2 ASP A 57 -7.299 5.333 -8.004 1.00 0.00 O ATOM 0 H ASP A 57 -4.760 3.310 -8.909 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.157 2.954 -6.034 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.983 2.945 -8.443 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.530 2.540 -6.828 1.00 0.00 H new ATOM 938 N ARG A 58 -5.475 0.495 -5.886 1.00 0.00 N ATOM 939 CA ARG A 58 -5.683 -0.940 -5.776 1.00 0.00 C ATOM 940 C ARG A 58 -4.669 -1.689 -6.643 1.00 0.00 C ATOM 941 O ARG A 58 -5.043 -2.542 -7.447 1.00 0.00 O ATOM 942 CB ARG A 58 -7.098 -1.327 -6.210 1.00 0.00 C ATOM 943 CG ARG A 58 -8.148 -0.618 -5.352 1.00 0.00 C ATOM 944 CD ARG A 58 -9.483 -0.516 -6.091 1.00 0.00 C ATOM 945 NE ARG A 58 -10.146 0.767 -5.768 1.00 0.00 N ATOM 946 CZ ARG A 58 -11.375 1.115 -6.199 1.00 0.00 C ATOM 947 NH1 ARG A 58 -11.871 2.288 -5.848 1.00 0.00 N ATOM 948 NH2 ARG A 58 -12.090 0.276 -6.980 1.00 0.00 N ATOM 0 H ARG A 58 -5.430 0.988 -4.994 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.548 -1.216 -4.730 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -7.244 -1.067 -7.258 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -7.225 -2.406 -6.128 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -8.286 -1.162 -4.417 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.796 0.380 -5.091 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.319 -0.589 -7.166 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -10.128 -1.349 -5.810 1.00 0.00 H new ATOM 0 HE ARG A 58 -9.640 1.431 -5.181 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -11.325 2.917 -5.259 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -12.800 2.565 -6.166 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.701 -0.628 -7.248 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.019 0.547 -7.302 1.00 0.00 H new ATOM 962 N CYS A 59 -3.404 -1.344 -6.449 1.00 0.00 N ATOM 963 CA CYS A 59 -2.329 -2.001 -7.174 1.00 0.00 C ATOM 964 C CYS A 59 -1.900 -3.238 -6.382 1.00 0.00 C ATOM 965 O CYS A 59 -1.527 -4.255 -6.966 1.00 0.00 O ATOM 966 CB CYS A 59 -1.157 -1.053 -7.430 1.00 0.00 C ATOM 967 SG CYS A 59 -0.080 -0.756 -5.980 1.00 0.00 S ATOM 0 H CYS A 59 -3.100 -0.618 -5.800 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.685 -2.306 -8.158 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.550 -1.459 -8.239 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.550 -0.097 -7.775 1.00 0.00 H new ATOM 973 N ASN A 60 -1.970 -3.111 -5.065 1.00 0.00 N ATOM 974 CA ASN A 60 -1.328 -4.075 -4.187 1.00 0.00 C ATOM 975 C ASN A 60 -2.391 -4.994 -3.580 1.00 0.00 C ATOM 976 O ASN A 60 -2.628 -6.090 -4.083 1.00 0.00 O ATOM 977 CB ASN A 60 -0.600 -3.373 -3.038 1.00 0.00 C ATOM 978 CG ASN A 60 -1.539 -2.423 -2.291 1.00 0.00 C ATOM 979 OD1 ASN A 60 -2.753 -2.521 -2.371 1.00 0.00 O ATOM 980 ND2 ASN A 60 -0.913 -1.503 -1.565 1.00 0.00 N ATOM 981 OXT ASN A 60 -3.002 -4.645 -2.607 1.00 0.00 O ATOM 0 H ASN A 60 -2.461 -2.356 -4.585 1.00 0.00 H new ATOM 0 HA ASN A 60 -0.609 -4.643 -4.778 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -0.204 -4.116 -2.346 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.251 -2.815 -3.429 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -1.452 -0.822 -1.030 1.00 0.00 H new ATOM 0 HD22 ASN A 60 0.106 -1.478 -1.543 1.00 0.00 H new