USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 373 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 9 CYS SG : rot 139:sc= 1.06 USER MOD Set 1.2: A 12 CYS SG : rot -45:sc= -0.56 USER MOD Set 1.3: A 23 MET CE :methyl -111:sc= -1.65 (180deg=-0.826) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -2.09 K(o=-4.3,f=-8.7!) USER MOD Set 1.5: A 37 CYS SG : rot -168:sc= -1.02 USER MOD Set 2.1: A 26 CYS SG : rot 161:sc= -3.51! USER MOD Set 2.2: A 28 LYS NZ :NH3+ -170:sc= -0.0145 (180deg=-0.121) USER MOD Set 2.3: A 29 CYS SG : rot -52:sc= -0.415 USER MOD Set 2.4: A 33 TYR OH : rot 180:sc= 0 USER MOD Set 2.5: A 55 CYS SG : rot -119:sc= 0.712 USER MOD Set 2.6: A 58 CYS SG : rot 91:sc= -2.05 USER MOD Set 3.1: A 16 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 21 ASN : amide:sc= -8.02! C(o=-8!,f=-7.6!) USER MOD Set 4.1: A 10 THR OG1 : rot 72:sc= -0.925 USER MOD Set 4.2: A 31 GLN : amide:sc=-0.00731 X(o=-0.93,f=-0.93) USER MOD Single : A 13 GLN : amide:sc= -0.585 K(o=-0.59,f=-1.3) USER MOD Single : A 17 SER OG : rot 21:sc= 0.953 USER MOD Single : A 35 GLN : amide:sc= -1.92 K(o=-1.9,f=-6.7!) USER MOD Single : A 38 HIS : no HE2:sc= -0.4 K(o=-0.4,f=-10!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.063 X(o=-0.063,f=-0.063) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.109 0.156 -3.636 1.00 0.00 N ATOM 60 CA GLY A 7 -10.964 -0.687 -3.346 1.00 0.00 C ATOM 61 C GLY A 7 -10.559 -1.543 -4.529 1.00 0.00 C ATOM 62 O GLY A 7 -10.316 -2.741 -4.384 1.00 0.00 O ATOM 0 HA2 GLY A 7 -10.122 -0.061 -3.049 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.197 -1.331 -2.498 1.00 0.00 H new ATOM 66 N VAL A 8 -10.487 -0.928 -5.705 1.00 0.00 N ATOM 67 CA VAL A 8 -10.110 -1.641 -6.920 1.00 0.00 C ATOM 68 C VAL A 8 -8.827 -1.071 -7.516 1.00 0.00 C ATOM 69 O VAL A 8 -8.371 0.003 -7.123 1.00 0.00 O ATOM 70 CB VAL A 8 -11.227 -1.578 -7.978 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.074 -2.708 -8.985 1.00 0.00 C ATOM 72 CG2 VAL A 8 -12.594 -1.628 -7.313 1.00 0.00 C ATOM 0 H VAL A 8 -10.685 0.063 -5.842 1.00 0.00 H new ATOM 0 HA VAL A 8 -9.946 -2.681 -6.638 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.143 -0.632 -8.513 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -11.872 -2.647 -9.725 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.109 -2.622 -9.485 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.131 -3.666 -8.468 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.371 -1.582 -8.076 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -12.691 -2.557 -6.751 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -12.700 -0.781 -6.636 1.00 0.00 H new ATOM 82 N CYS A 9 -8.250 -1.798 -8.467 1.00 0.00 N ATOM 83 CA CYS A 9 -7.019 -1.366 -9.118 1.00 0.00 C ATOM 84 C CYS A 9 -7.200 0.002 -9.770 1.00 0.00 C ATOM 85 O CYS A 9 -8.315 0.517 -9.861 1.00 0.00 O ATOM 86 CB CYS A 9 -6.587 -2.391 -10.169 1.00 0.00 C ATOM 87 SG CYS A 9 -4.829 -2.283 -10.634 1.00 0.00 S ATOM 0 H CYS A 9 -8.615 -2.689 -8.804 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.243 -1.286 -8.357 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.791 -3.392 -9.790 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.197 -2.258 -11.063 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.334 -3.480 -10.742 1.00 0.00 H new ATOM 92 N THR A 10 -6.095 0.586 -10.223 1.00 0.00 N ATOM 93 CA THR A 10 -6.130 1.894 -10.865 1.00 0.00 C ATOM 94 C THR A 10 -5.694 1.803 -12.323 1.00 0.00 C ATOM 95 O THR A 10 -6.008 2.678 -13.130 1.00 0.00 O ATOM 96 CB THR A 10 -5.226 2.904 -10.133 1.00 0.00 C ATOM 97 OG1 THR A 10 -5.624 3.014 -8.762 1.00 0.00 O ATOM 98 CG2 THR A 10 -5.294 4.271 -10.797 1.00 0.00 C ATOM 0 H THR A 10 -5.164 0.173 -10.157 1.00 0.00 H new ATOM 0 HA THR A 10 -7.162 2.241 -10.818 1.00 0.00 H new ATOM 0 HB THR A 10 -4.199 2.543 -10.185 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.374 2.197 -8.282 1.00 0.00 H new ATOM 0 HG21 THR A 10 -4.648 4.968 -10.263 1.00 0.00 H new ATOM 0 HG22 THR A 10 -4.963 4.190 -11.832 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.320 4.637 -10.772 1.00 0.00 H new ATOM 106 N ILE A 11 -4.972 0.738 -12.654 1.00 0.00 N ATOM 107 CA ILE A 11 -4.495 0.532 -14.016 1.00 0.00 C ATOM 108 C ILE A 11 -5.509 -0.253 -14.840 1.00 0.00 C ATOM 109 O ILE A 11 -5.835 0.123 -15.967 1.00 0.00 O ATOM 110 CB ILE A 11 -3.148 -0.214 -14.034 1.00 0.00 C ATOM 111 CG1 ILE A 11 -2.114 0.535 -13.191 1.00 0.00 C ATOM 112 CG2 ILE A 11 -2.653 -0.380 -15.463 1.00 0.00 C ATOM 113 CD1 ILE A 11 -2.249 0.284 -11.705 1.00 0.00 C ATOM 0 H ILE A 11 -4.704 0.004 -11.998 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.359 1.520 -14.456 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.293 -1.205 -13.603 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.114 0.241 -13.511 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.208 1.604 -13.381 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.700 -0.909 -15.459 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.383 -0.951 -16.037 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.521 0.601 -15.919 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.484 0.847 -11.170 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.236 0.604 -11.370 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.125 -0.780 -11.503 1.00 0.00 H new ATOM 125 N CYS A 12 -6.007 -1.346 -14.271 1.00 0.00 N ATOM 126 CA CYS A 12 -6.986 -2.184 -14.952 1.00 0.00 C ATOM 127 C CYS A 12 -8.360 -2.057 -14.299 1.00 0.00 C ATOM 128 O CYS A 12 -9.375 -2.424 -14.890 1.00 0.00 O ATOM 129 CB CYS A 12 -6.535 -3.646 -14.936 1.00 0.00 C ATOM 130 SG CYS A 12 -6.433 -4.374 -13.269 1.00 0.00 S ATOM 0 H CYS A 12 -5.748 -1.672 -13.340 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.062 -1.845 -15.985 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.228 -4.235 -15.537 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.558 -3.719 -15.413 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.833 -3.543 -12.469 1.00 0.00 H new ATOM 135 N GLN A 13 -8.382 -1.534 -13.077 1.00 0.00 N ATOM 136 CA GLN A 13 -9.630 -1.359 -12.344 1.00 0.00 C ATOM 137 C GLN A 13 -10.305 -2.703 -12.091 1.00 0.00 C ATOM 138 O GLN A 13 -11.492 -2.873 -12.368 1.00 0.00 O ATOM 139 CB GLN A 13 -10.575 -0.437 -13.117 1.00 0.00 C ATOM 140 CG GLN A 13 -10.162 1.025 -13.081 1.00 0.00 C ATOM 141 CD GLN A 13 -10.360 1.654 -11.716 1.00 0.00 C ATOM 142 OE1 GLN A 13 -11.211 1.222 -10.939 1.00 0.00 O ATOM 143 NE2 GLN A 13 -9.572 2.681 -11.417 1.00 0.00 N ATOM 0 H GLN A 13 -7.550 -1.224 -12.574 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.397 -0.903 -11.382 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.623 -0.767 -14.155 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -11.580 -0.532 -12.705 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -9.114 1.110 -13.367 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.740 1.580 -13.820 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -8.880 3.006 -12.092 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -9.659 3.144 -10.513 1.00 0.00 H new ATOM 152 N GLU A 14 -9.541 -3.654 -11.563 1.00 0.00 N ATOM 153 CA GLU A 14 -10.067 -4.983 -11.273 1.00 0.00 C ATOM 154 C GLU A 14 -9.859 -5.343 -9.805 1.00 0.00 C ATOM 155 O GLU A 14 -8.781 -5.129 -9.251 1.00 0.00 O ATOM 156 CB GLU A 14 -9.394 -6.027 -12.166 1.00 0.00 C ATOM 157 CG GLU A 14 -9.960 -6.078 -13.576 1.00 0.00 C ATOM 158 CD GLU A 14 -11.343 -6.697 -13.627 1.00 0.00 C ATOM 159 OE1 GLU A 14 -11.689 -7.458 -12.700 1.00 0.00 O ATOM 160 OE2 GLU A 14 -12.081 -6.418 -14.596 1.00 0.00 O ATOM 0 H GLU A 14 -8.556 -3.529 -11.327 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.137 -4.975 -11.478 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.327 -5.813 -12.220 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.500 -7.009 -11.705 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.003 -5.068 -13.983 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -9.286 -6.650 -14.214 1.00 0.00 H new ATOM 167 N GLU A 15 -10.899 -5.889 -9.182 1.00 0.00 N ATOM 168 CA GLU A 15 -10.830 -6.277 -7.779 1.00 0.00 C ATOM 169 C GLU A 15 -10.074 -7.592 -7.614 1.00 0.00 C ATOM 170 O GLU A 15 -9.394 -7.809 -6.611 1.00 0.00 O ATOM 171 CB GLU A 15 -12.237 -6.409 -7.193 1.00 0.00 C ATOM 172 CG GLU A 15 -12.856 -5.080 -6.790 1.00 0.00 C ATOM 173 CD GLU A 15 -14.241 -5.238 -6.195 1.00 0.00 C ATOM 174 OE1 GLU A 15 -14.337 -5.503 -4.978 1.00 0.00 O ATOM 175 OE2 GLU A 15 -15.229 -5.098 -6.945 1.00 0.00 O ATOM 0 H GLU A 15 -11.798 -6.072 -9.627 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.291 -5.498 -7.240 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -12.883 -6.894 -7.925 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.198 -7.062 -6.321 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.208 -4.586 -6.066 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -12.912 -4.430 -7.663 1.00 0.00 H new ATOM 182 N TYR A 16 -10.198 -8.467 -8.606 1.00 0.00 N ATOM 183 CA TYR A 16 -9.529 -9.762 -8.571 1.00 0.00 C ATOM 184 C TYR A 16 -8.066 -9.609 -8.167 1.00 0.00 C ATOM 185 O TYR A 16 -7.360 -8.734 -8.669 1.00 0.00 O ATOM 186 CB TYR A 16 -9.625 -10.446 -9.936 1.00 0.00 C ATOM 187 CG TYR A 16 -8.462 -10.136 -10.851 1.00 0.00 C ATOM 188 CD1 TYR A 16 -7.179 -10.577 -10.550 1.00 0.00 C ATOM 189 CD2 TYR A 16 -8.646 -9.402 -12.016 1.00 0.00 C ATOM 190 CE1 TYR A 16 -6.113 -10.296 -11.383 1.00 0.00 C ATOM 191 CE2 TYR A 16 -7.586 -9.118 -12.856 1.00 0.00 C ATOM 192 CZ TYR A 16 -6.322 -9.566 -12.534 1.00 0.00 C ATOM 193 OH TYR A 16 -5.264 -9.283 -13.367 1.00 0.00 O ATOM 0 H TYR A 16 -10.756 -8.303 -9.444 1.00 0.00 H new ATOM 0 HA TYR A 16 -10.029 -10.381 -7.826 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.684 -11.524 -9.789 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.551 -10.140 -10.422 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.012 -11.149 -9.649 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.634 -9.047 -12.270 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.122 -10.646 -11.134 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.747 -8.548 -13.759 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.582 -8.762 -14.134 1.00 0.00 H new ATOM 203 N SER A 17 -7.617 -10.468 -7.258 1.00 0.00 N ATOM 204 CA SER A 17 -6.239 -10.428 -6.783 1.00 0.00 C ATOM 205 C SER A 17 -5.697 -11.838 -6.569 1.00 0.00 C ATOM 206 O SER A 17 -6.148 -12.559 -5.680 1.00 0.00 O ATOM 207 CB SER A 17 -6.149 -9.631 -5.480 1.00 0.00 C ATOM 208 OG SER A 17 -6.775 -10.324 -4.414 1.00 0.00 O ATOM 0 H SER A 17 -8.188 -11.200 -6.836 1.00 0.00 H new ATOM 0 HA SER A 17 -5.633 -9.936 -7.544 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.103 -9.447 -5.234 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.621 -8.658 -5.612 1.00 0.00 H new ATOM 0 HG SER A 17 -6.837 -11.277 -4.635 1.00 0.00 H new ATOM 214 N GLU A 18 -4.726 -12.223 -7.391 1.00 0.00 N ATOM 215 CA GLU A 18 -4.122 -13.547 -7.292 1.00 0.00 C ATOM 216 C GLU A 18 -2.704 -13.542 -7.855 1.00 0.00 C ATOM 217 O GLU A 18 -2.502 -13.369 -9.057 1.00 0.00 O ATOM 218 CB GLU A 18 -4.974 -14.577 -8.037 1.00 0.00 C ATOM 219 CG GLU A 18 -4.341 -15.956 -8.105 1.00 0.00 C ATOM 220 CD GLU A 18 -5.364 -17.059 -8.296 1.00 0.00 C ATOM 221 OE1 GLU A 18 -6.435 -16.993 -7.659 1.00 0.00 O ATOM 222 OE2 GLU A 18 -5.092 -17.989 -9.085 1.00 0.00 O ATOM 0 H GLU A 18 -4.341 -11.638 -8.132 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.075 -13.819 -6.237 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.944 -14.656 -7.547 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.157 -14.220 -9.051 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -3.625 -15.983 -8.927 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.781 -16.140 -7.188 1.00 0.00 H new ATOM 229 N ALA A 19 -1.725 -13.732 -6.978 1.00 0.00 N ATOM 230 CA ALA A 19 -0.325 -13.751 -7.386 1.00 0.00 C ATOM 231 C ALA A 19 -0.112 -14.685 -8.572 1.00 0.00 C ATOM 232 O ALA A 19 -0.856 -15.644 -8.779 1.00 0.00 O ATOM 233 CB ALA A 19 0.559 -14.165 -6.220 1.00 0.00 C ATOM 0 H ALA A 19 -1.875 -13.875 -5.979 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.049 -12.743 -7.696 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.601 -14.175 -6.539 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.437 -13.456 -5.401 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.273 -15.161 -5.883 1.00 0.00 H new ATOM 239 N PRO A 20 0.927 -14.402 -9.371 1.00 0.00 N ATOM 240 CA PRO A 20 1.819 -13.262 -9.135 1.00 0.00 C ATOM 241 C PRO A 20 1.132 -11.925 -9.390 1.00 0.00 C ATOM 242 O PRO A 20 1.737 -10.866 -9.235 1.00 0.00 O ATOM 243 CB PRO A 20 2.950 -13.483 -10.142 1.00 0.00 C ATOM 244 CG PRO A 20 2.335 -14.292 -11.231 1.00 0.00 C ATOM 245 CD PRO A 20 1.311 -15.170 -10.567 1.00 0.00 C ATOM 0 HA PRO A 20 2.155 -13.215 -8.099 1.00 0.00 H new ATOM 0 HB2 PRO A 20 3.333 -12.536 -10.521 1.00 0.00 H new ATOM 0 HB3 PRO A 20 3.790 -14.007 -9.685 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.872 -13.650 -11.980 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.087 -14.890 -11.745 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.456 -15.354 -11.218 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.726 -16.143 -10.304 1.00 0.00 H new ATOM 253 N ASN A 21 -0.137 -11.983 -9.781 1.00 0.00 N ATOM 254 CA ASN A 21 -0.907 -10.775 -10.057 1.00 0.00 C ATOM 255 C ASN A 21 -1.755 -10.383 -8.851 1.00 0.00 C ATOM 256 O ASN A 21 -2.971 -10.225 -8.960 1.00 0.00 O ATOM 257 CB ASN A 21 -1.804 -10.985 -11.279 1.00 0.00 C ATOM 258 CG ASN A 21 -2.067 -9.696 -12.032 1.00 0.00 C ATOM 259 OD1 ASN A 21 -2.084 -9.675 -13.263 1.00 0.00 O ATOM 260 ND2 ASN A 21 -2.273 -8.611 -11.294 1.00 0.00 N ATOM 0 H ASN A 21 -0.654 -12.852 -9.914 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.206 -9.966 -10.264 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.336 -11.705 -11.950 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.753 -11.416 -10.960 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.454 -7.714 -11.745 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.250 -8.675 -10.276 1.00 0.00 H new ATOM 267 N GLU A 22 -1.104 -10.226 -7.703 1.00 0.00 N ATOM 268 CA GLU A 22 -1.799 -9.852 -6.476 1.00 0.00 C ATOM 269 C GLU A 22 -2.198 -8.380 -6.504 1.00 0.00 C ATOM 270 O GLU A 22 -1.945 -7.676 -7.481 1.00 0.00 O ATOM 271 CB GLU A 22 -0.916 -10.130 -5.258 1.00 0.00 C ATOM 272 CG GLU A 22 -1.149 -11.497 -4.636 1.00 0.00 C ATOM 273 CD GLU A 22 -0.147 -11.820 -3.546 1.00 0.00 C ATOM 274 OE1 GLU A 22 1.069 -11.796 -3.831 1.00 0.00 O ATOM 275 OE2 GLU A 22 -0.578 -12.097 -2.407 1.00 0.00 O ATOM 0 H GLU A 22 -0.097 -10.352 -7.596 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.704 -10.454 -6.404 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.130 -10.048 -5.552 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.097 -9.362 -4.506 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.156 -11.537 -4.222 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.094 -12.260 -5.413 1.00 0.00 H new ATOM 282 N MET A 23 -2.823 -7.921 -5.425 1.00 0.00 N ATOM 283 CA MET A 23 -3.256 -6.532 -5.325 1.00 0.00 C ATOM 284 C MET A 23 -2.638 -5.857 -4.105 1.00 0.00 C ATOM 285 O MET A 23 -2.580 -6.440 -3.022 1.00 0.00 O ATOM 286 CB MET A 23 -4.782 -6.456 -5.247 1.00 0.00 C ATOM 287 CG MET A 23 -5.308 -5.053 -4.990 1.00 0.00 C ATOM 288 SD MET A 23 -7.106 -4.998 -4.859 1.00 0.00 S ATOM 289 CE MET A 23 -7.551 -4.505 -6.522 1.00 0.00 C ATOM 0 H MET A 23 -3.041 -8.491 -4.607 1.00 0.00 H new ATOM 0 HA MET A 23 -2.919 -6.007 -6.218 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.204 -6.828 -6.180 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.130 -7.117 -4.453 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.869 -4.667 -4.070 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.986 -4.395 -5.797 1.00 0.00 H new ATOM 0 HE1 MET A 23 -7.950 -3.491 -6.506 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.668 -4.537 -7.160 1.00 0.00 H new ATOM 0 HE3 MET A 23 -8.306 -5.186 -6.914 1.00 0.00 H new ATOM 299 N VAL A 24 -2.178 -4.623 -4.287 1.00 0.00 N ATOM 300 CA VAL A 24 -1.565 -3.868 -3.201 1.00 0.00 C ATOM 301 C VAL A 24 -2.177 -2.477 -3.085 1.00 0.00 C ATOM 302 O VAL A 24 -2.175 -1.705 -4.044 1.00 0.00 O ATOM 303 CB VAL A 24 -0.044 -3.732 -3.400 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.576 -2.938 -2.261 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.603 -5.104 -3.518 1.00 0.00 C ATOM 0 H VAL A 24 -2.218 -4.125 -5.176 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.756 -4.424 -2.283 1.00 0.00 H new ATOM 0 HB VAL A 24 0.135 -3.190 -4.328 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.651 -2.853 -2.420 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.134 -1.942 -2.229 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.388 -3.449 -1.317 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.678 -4.989 -3.658 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.415 -5.674 -2.608 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.180 -5.633 -4.372 1.00 0.00 H new ATOM 315 N ILE A 25 -2.701 -2.164 -1.904 1.00 0.00 N ATOM 316 CA ILE A 25 -3.316 -0.865 -1.663 1.00 0.00 C ATOM 317 C ILE A 25 -2.308 0.121 -1.081 1.00 0.00 C ATOM 318 O ILE A 25 -1.505 -0.232 -0.217 1.00 0.00 O ATOM 319 CB ILE A 25 -4.516 -0.979 -0.704 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.546 -1.967 -1.258 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.150 0.386 -0.483 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.143 -1.539 -2.580 1.00 0.00 C ATOM 0 H ILE A 25 -2.712 -2.792 -1.100 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.665 -0.498 -2.628 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.161 -1.352 0.256 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.073 -2.942 -1.380 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.347 -2.091 -0.530 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -5.996 0.288 0.197 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.414 1.063 -0.051 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.495 0.786 -1.437 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -6.864 -2.286 -2.912 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.645 -0.579 -2.459 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.351 -1.443 -3.323 1.00 0.00 H new ATOM 334 N CYS A 26 -2.356 1.360 -1.560 1.00 0.00 N ATOM 335 CA CYS A 26 -1.449 2.398 -1.087 1.00 0.00 C ATOM 336 C CYS A 26 -1.914 2.958 0.254 1.00 0.00 C ATOM 337 O CYS A 26 -3.105 2.943 0.565 1.00 0.00 O ATOM 338 CB CYS A 26 -1.351 3.526 -2.117 1.00 0.00 C ATOM 339 SG CYS A 26 -0.080 4.774 -1.734 1.00 0.00 S ATOM 0 H CYS A 26 -3.014 1.669 -2.276 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.464 1.951 -0.952 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.137 3.094 -3.094 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.320 4.020 -2.192 1.00 0.00 H new ATOM 0 HG CYS A 26 0.213 5.440 -2.812 1.00 0.00 H new ATOM 344 N ASP A 27 -0.967 3.452 1.043 1.00 0.00 N ATOM 345 CA ASP A 27 -1.279 4.019 2.350 1.00 0.00 C ATOM 346 C ASP A 27 -1.550 5.516 2.243 1.00 0.00 C ATOM 347 O ASP A 27 -2.356 6.068 2.992 1.00 0.00 O ATOM 348 CB ASP A 27 -0.130 3.765 3.327 1.00 0.00 C ATOM 349 CG ASP A 27 -0.582 3.801 4.774 1.00 0.00 C ATOM 350 OD1 ASP A 27 -0.670 4.911 5.339 1.00 0.00 O ATOM 351 OD2 ASP A 27 -0.846 2.720 5.341 1.00 0.00 O ATOM 0 H ASP A 27 0.024 3.471 0.801 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.179 3.531 2.724 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.317 2.794 3.113 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.646 4.514 3.173 1.00 0.00 H new ATOM 356 N LYS A 28 -0.870 6.170 1.306 1.00 0.00 N ATOM 357 CA LYS A 28 -1.036 7.603 1.100 1.00 0.00 C ATOM 358 C LYS A 28 -2.377 7.906 0.437 1.00 0.00 C ATOM 359 O LYS A 28 -3.308 8.383 1.086 1.00 0.00 O ATOM 360 CB LYS A 28 0.105 8.151 0.240 1.00 0.00 C ATOM 361 CG LYS A 28 -0.014 9.637 -0.055 1.00 0.00 C ATOM 362 CD LYS A 28 1.329 10.241 -0.425 1.00 0.00 C ATOM 363 CE LYS A 28 1.230 11.748 -0.611 1.00 0.00 C ATOM 364 NZ LYS A 28 0.285 12.111 -1.703 1.00 0.00 N ATOM 0 H LYS A 28 -0.199 5.729 0.677 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.014 8.090 2.075 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.052 7.964 0.746 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.134 7.603 -0.702 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.720 9.792 -0.871 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.417 10.151 0.818 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.057 10.017 0.354 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.694 9.783 -1.344 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.902 12.208 0.321 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.217 12.152 -0.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.371 13.126 -1.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.512 11.561 -2.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.689 11.900 -1.404 1.00 0.00 H new ATOM 378 N CYS A 29 -2.468 7.623 -0.858 1.00 0.00 N ATOM 379 CA CYS A 29 -3.694 7.863 -1.609 1.00 0.00 C ATOM 380 C CYS A 29 -4.773 6.854 -1.227 1.00 0.00 C ATOM 381 O CYS A 29 -5.909 7.224 -0.936 1.00 0.00 O ATOM 382 CB CYS A 29 -3.420 7.789 -3.112 1.00 0.00 C ATOM 383 SG CYS A 29 -2.702 6.206 -3.659 1.00 0.00 S ATOM 0 H CYS A 29 -1.707 7.227 -1.409 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.052 8.862 -1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.353 7.958 -3.649 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.743 8.598 -3.387 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.656 5.931 -2.937 1.00 0.00 H new ATOM 388 N GLY A 30 -4.407 5.575 -1.231 1.00 0.00 N ATOM 389 CA GLY A 30 -5.354 4.532 -0.883 1.00 0.00 C ATOM 390 C GLY A 30 -5.677 3.628 -2.056 1.00 0.00 C ATOM 391 O GLY A 30 -6.046 2.469 -1.871 1.00 0.00 O ATOM 0 H GLY A 30 -3.472 5.243 -1.469 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -4.947 3.933 -0.068 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.273 4.988 -0.516 1.00 0.00 H new ATOM 395 N GLN A 31 -5.540 4.160 -3.266 1.00 0.00 N ATOM 396 CA GLN A 31 -5.823 3.393 -4.474 1.00 0.00 C ATOM 397 C GLN A 31 -5.070 2.067 -4.466 1.00 0.00 C ATOM 398 O GLN A 31 -4.090 1.903 -3.740 1.00 0.00 O ATOM 399 CB GLN A 31 -5.444 4.201 -5.717 1.00 0.00 C ATOM 400 CG GLN A 31 -6.301 5.440 -5.922 1.00 0.00 C ATOM 401 CD GLN A 31 -5.776 6.336 -7.026 1.00 0.00 C ATOM 402 OE1 GLN A 31 -6.142 6.184 -8.192 1.00 0.00 O ATOM 403 NE2 GLN A 31 -4.913 7.278 -6.664 1.00 0.00 N ATOM 0 H GLN A 31 -5.235 5.118 -3.436 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.892 3.182 -4.498 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.399 4.501 -5.640 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -5.529 3.561 -6.596 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.321 5.137 -6.159 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -6.345 6.005 -4.991 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -4.637 7.368 -5.686 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -4.526 7.911 -7.364 1.00 0.00 H new ATOM 412 N GLY A 32 -5.535 1.123 -5.278 1.00 0.00 N ATOM 413 CA GLY A 32 -4.894 -0.177 -5.348 1.00 0.00 C ATOM 414 C GLY A 32 -4.138 -0.382 -6.646 1.00 0.00 C ATOM 415 O GLY A 32 -4.525 0.148 -7.688 1.00 0.00 O ATOM 0 H GLY A 32 -6.344 1.235 -5.889 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.206 -0.285 -4.510 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.648 -0.957 -5.244 1.00 0.00 H new ATOM 419 N TYR A 33 -3.057 -1.151 -6.585 1.00 0.00 N ATOM 420 CA TYR A 33 -2.243 -1.421 -7.764 1.00 0.00 C ATOM 421 C TYR A 33 -1.726 -2.856 -7.752 1.00 0.00 C ATOM 422 O TYR A 33 -0.974 -3.250 -6.860 1.00 0.00 O ATOM 423 CB TYR A 33 -1.068 -0.444 -7.833 1.00 0.00 C ATOM 424 CG TYR A 33 -1.483 1.008 -7.755 1.00 0.00 C ATOM 425 CD1 TYR A 33 -1.960 1.552 -6.569 1.00 0.00 C ATOM 426 CD2 TYR A 33 -1.398 1.836 -8.868 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.340 2.878 -6.493 1.00 0.00 C ATOM 428 CE2 TYR A 33 -1.775 3.163 -8.801 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.246 3.680 -7.612 1.00 0.00 C ATOM 430 OH TYR A 33 -2.623 5.001 -7.542 1.00 0.00 O ATOM 0 H TYR A 33 -2.724 -1.599 -5.731 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.870 -1.287 -8.646 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.378 -0.660 -7.017 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.524 -0.608 -8.763 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.035 0.927 -5.691 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.031 1.435 -9.801 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.709 3.285 -5.563 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.701 3.793 -9.675 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.494 5.425 -8.416 1.00 0.00 H new ATOM 440 N HIS A 34 -2.133 -3.633 -8.751 1.00 0.00 N ATOM 441 CA HIS A 34 -1.710 -5.025 -8.857 1.00 0.00 C ATOM 442 C HIS A 34 -0.205 -5.120 -9.086 1.00 0.00 C ATOM 443 O HIS A 34 0.455 -4.116 -9.354 1.00 0.00 O ATOM 444 CB HIS A 34 -2.456 -5.720 -9.996 1.00 0.00 C ATOM 445 CG HIS A 34 -3.903 -5.969 -9.701 1.00 0.00 C ATOM 446 ND1 HIS A 34 -4.920 -5.597 -10.555 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.502 -6.558 -8.640 1.00 0.00 C ATOM 448 CE1 HIS A 34 -6.082 -5.945 -10.030 1.00 0.00 C ATOM 449 NE2 HIS A 34 -5.856 -6.530 -8.868 1.00 0.00 N ATOM 0 H HIS A 34 -2.755 -3.323 -9.498 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.948 -5.524 -7.918 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.377 -5.110 -10.896 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.969 -6.671 -10.211 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.007 -6.973 -7.774 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.052 -5.779 -10.476 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.571 -6.901 -8.242 1.00 0.00 H new ATOM 457 N GLN A 35 0.330 -6.331 -8.978 1.00 0.00 N ATOM 458 CA GLN A 35 1.758 -6.556 -9.172 1.00 0.00 C ATOM 459 C GLN A 35 2.132 -6.435 -10.646 1.00 0.00 C ATOM 460 O GLN A 35 3.135 -5.809 -10.993 1.00 0.00 O ATOM 461 CB GLN A 35 2.155 -7.935 -8.644 1.00 0.00 C ATOM 462 CG GLN A 35 2.000 -8.078 -7.138 1.00 0.00 C ATOM 463 CD GLN A 35 2.643 -9.341 -6.602 1.00 0.00 C ATOM 464 OE1 GLN A 35 2.028 -10.408 -6.590 1.00 0.00 O ATOM 465 NE2 GLN A 35 3.888 -9.229 -6.155 1.00 0.00 N ATOM 0 H GLN A 35 -0.203 -7.172 -8.757 1.00 0.00 H new ATOM 0 HA GLN A 35 2.300 -5.792 -8.614 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.546 -8.693 -9.137 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.192 -8.134 -8.915 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.445 -7.212 -6.647 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.940 -8.079 -6.884 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.361 -8.326 -6.183 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.372 -10.046 -5.783 1.00 0.00 H new ATOM 474 N LEU A 36 1.322 -7.039 -11.508 1.00 0.00 N ATOM 475 CA LEU A 36 1.568 -7.000 -12.945 1.00 0.00 C ATOM 476 C LEU A 36 1.146 -5.658 -13.534 1.00 0.00 C ATOM 477 O LEU A 36 1.531 -5.308 -14.650 1.00 0.00 O ATOM 478 CB LEU A 36 0.817 -8.135 -13.643 1.00 0.00 C ATOM 479 CG LEU A 36 1.330 -9.549 -13.367 1.00 0.00 C ATOM 480 CD1 LEU A 36 0.496 -10.575 -14.118 1.00 0.00 C ATOM 481 CD2 LEU A 36 2.798 -9.667 -13.750 1.00 0.00 C ATOM 0 H LEU A 36 0.489 -7.562 -11.237 1.00 0.00 H new ATOM 0 HA LEU A 36 2.638 -7.127 -13.108 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.231 -8.086 -13.347 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.853 -7.960 -14.718 1.00 0.00 H new ATOM 0 HG LEU A 36 1.237 -9.748 -12.299 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.876 -11.575 -13.910 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.543 -10.506 -13.795 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.557 -10.380 -15.189 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.147 -10.680 -13.547 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.916 -9.449 -14.811 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.384 -8.957 -13.166 1.00 0.00 H new ATOM 493 N CYS A 37 0.353 -4.908 -12.775 1.00 0.00 N ATOM 494 CA CYS A 37 -0.121 -3.603 -13.220 1.00 0.00 C ATOM 495 C CYS A 37 0.847 -2.501 -12.800 1.00 0.00 C ATOM 496 O CYS A 37 1.302 -1.711 -13.628 1.00 0.00 O ATOM 497 CB CYS A 37 -1.512 -3.321 -12.648 1.00 0.00 C ATOM 498 SG CYS A 37 -2.826 -4.381 -13.333 1.00 0.00 S ATOM 0 H CYS A 37 0.025 -5.182 -11.849 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.179 -3.616 -14.308 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.482 -3.451 -11.566 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.766 -2.278 -12.836 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.988 -3.906 -12.994 1.00 0.00 H new ATOM 503 N HIS A 38 1.157 -2.454 -11.508 1.00 0.00 N ATOM 504 CA HIS A 38 2.072 -1.449 -10.978 1.00 0.00 C ATOM 505 C HIS A 38 3.415 -1.502 -11.700 1.00 0.00 C ATOM 506 O HIS A 38 3.931 -2.580 -11.996 1.00 0.00 O ATOM 507 CB HIS A 38 2.277 -1.657 -9.477 1.00 0.00 C ATOM 508 CG HIS A 38 2.928 -0.494 -8.794 1.00 0.00 C ATOM 509 ND1 HIS A 38 4.288 -0.271 -8.818 1.00 0.00 N ATOM 510 CD2 HIS A 38 2.396 0.516 -8.067 1.00 0.00 C ATOM 511 CE1 HIS A 38 4.565 0.824 -8.134 1.00 0.00 C ATOM 512 NE2 HIS A 38 3.434 1.321 -7.668 1.00 0.00 N ATOM 0 H HIS A 38 0.788 -3.099 -10.809 1.00 0.00 H new ATOM 0 HA HIS A 38 1.630 -0.467 -11.144 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.311 -1.848 -9.010 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.887 -2.547 -9.322 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.974 -0.860 -9.291 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.350 0.662 -7.843 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.549 1.242 -7.982 1.00 0.00 H new ATOM 520 N THR A 39 3.977 -0.331 -11.981 1.00 0.00 N ATOM 521 CA THR A 39 5.259 -0.243 -12.669 1.00 0.00 C ATOM 522 C THR A 39 6.265 0.564 -11.858 1.00 0.00 C ATOM 523 O THR A 39 6.053 1.737 -11.551 1.00 0.00 O ATOM 524 CB THR A 39 5.106 0.398 -14.061 1.00 0.00 C ATOM 525 OG1 THR A 39 4.202 -0.373 -14.860 1.00 0.00 O ATOM 526 CG2 THR A 39 6.453 0.497 -14.762 1.00 0.00 C ATOM 0 H THR A 39 3.564 0.571 -11.742 1.00 0.00 H new ATOM 0 HA THR A 39 5.626 -1.263 -12.785 1.00 0.00 H new ATOM 0 HB THR A 39 4.707 1.404 -13.931 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.109 0.043 -15.743 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.320 0.953 -15.743 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.129 1.110 -14.166 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.876 -0.501 -14.880 1.00 0.00 H new ATOM 534 N PRO A 40 7.388 -0.077 -11.501 1.00 0.00 N ATOM 535 CA PRO A 40 7.651 -1.473 -11.859 1.00 0.00 C ATOM 536 C PRO A 40 6.743 -2.445 -11.112 1.00 0.00 C ATOM 537 O PRO A 40 5.912 -2.034 -10.301 1.00 0.00 O ATOM 538 CB PRO A 40 9.110 -1.678 -11.444 1.00 0.00 C ATOM 539 CG PRO A 40 9.342 -0.673 -10.368 1.00 0.00 C ATOM 540 CD PRO A 40 8.488 0.513 -10.718 1.00 0.00 C ATOM 0 HA PRO A 40 7.463 -1.664 -12.916 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.280 -2.692 -11.082 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.786 -1.522 -12.284 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.069 -1.076 -9.393 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.394 -0.394 -10.315 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.119 1.020 -9.826 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.043 1.251 -11.298 1.00 0.00 H new ATOM 548 N HIS A 41 6.908 -3.734 -11.391 1.00 0.00 N ATOM 549 CA HIS A 41 6.103 -4.764 -10.743 1.00 0.00 C ATOM 550 C HIS A 41 6.425 -4.850 -9.255 1.00 0.00 C ATOM 551 O HIS A 41 7.586 -4.994 -8.868 1.00 0.00 O ATOM 552 CB HIS A 41 6.342 -6.120 -11.408 1.00 0.00 C ATOM 553 CG HIS A 41 6.265 -6.077 -12.903 1.00 0.00 C ATOM 554 ND1 HIS A 41 7.121 -6.783 -13.722 1.00 0.00 N ATOM 555 CD2 HIS A 41 5.425 -5.407 -13.727 1.00 0.00 C ATOM 556 CE1 HIS A 41 6.812 -6.548 -14.985 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.786 -5.717 -15.015 1.00 0.00 N ATOM 0 H HIS A 41 7.591 -4.090 -12.060 1.00 0.00 H new ATOM 0 HA HIS A 41 5.053 -4.493 -10.854 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.324 -6.492 -11.114 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.606 -6.833 -11.035 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.621 -4.751 -13.427 1.00 0.00 H new ATOM 0 HE1 HIS A 41 7.313 -6.965 -15.846 1.00 0.00 H new ATOM 0 HE2 HIS A 41 5.335 -5.363 -15.858 1.00 0.00 H new ATOM 565 N ILE A 42 5.392 -4.760 -8.424 1.00 0.00 N ATOM 566 CA ILE A 42 5.566 -4.828 -6.979 1.00 0.00 C ATOM 567 C ILE A 42 6.142 -6.175 -6.557 1.00 0.00 C ATOM 568 O ILE A 42 5.839 -7.206 -7.157 1.00 0.00 O ATOM 569 CB ILE A 42 4.234 -4.598 -6.240 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.642 -3.239 -6.621 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.440 -4.689 -4.736 1.00 0.00 C ATOM 572 CD1 ILE A 42 2.136 -3.180 -6.497 1.00 0.00 C ATOM 0 H ILE A 42 4.426 -4.640 -8.727 1.00 0.00 H new ATOM 0 HA ILE A 42 6.264 -4.036 -6.708 1.00 0.00 H new ATOM 0 HB ILE A 42 3.531 -5.376 -6.538 1.00 0.00 H new ATOM 0 HG12 ILE A 42 4.081 -2.470 -5.986 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.923 -3.004 -7.647 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.490 -4.524 -4.228 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.822 -5.677 -4.480 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.156 -3.931 -4.420 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.786 -2.188 -6.783 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.687 -3.926 -7.153 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.848 -3.383 -5.466 1.00 0.00 H new ATOM 584 N ASP A 43 6.973 -6.158 -5.521 1.00 0.00 N ATOM 585 CA ASP A 43 7.591 -7.379 -5.016 1.00 0.00 C ATOM 586 C ASP A 43 6.702 -8.045 -3.970 1.00 0.00 C ATOM 587 O ASP A 43 6.101 -7.372 -3.133 1.00 0.00 O ATOM 588 CB ASP A 43 8.964 -7.071 -4.416 1.00 0.00 C ATOM 589 CG ASP A 43 9.995 -6.733 -5.474 1.00 0.00 C ATOM 590 OD1 ASP A 43 9.975 -7.370 -6.548 1.00 0.00 O ATOM 591 OD2 ASP A 43 10.823 -5.831 -5.228 1.00 0.00 O ATOM 0 H ASP A 43 7.234 -5.312 -5.014 1.00 0.00 H new ATOM 0 HA ASP A 43 7.715 -8.067 -5.852 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.874 -6.237 -3.720 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.307 -7.931 -3.840 1.00 0.00 H new ATOM 596 N SER A 44 6.623 -9.370 -4.026 1.00 0.00 N ATOM 597 CA SER A 44 5.804 -10.127 -3.087 1.00 0.00 C ATOM 598 C SER A 44 6.136 -9.747 -1.647 1.00 0.00 C ATOM 599 O SER A 44 5.243 -9.554 -0.822 1.00 0.00 O ATOM 600 CB SER A 44 6.012 -11.629 -3.291 1.00 0.00 C ATOM 601 OG SER A 44 7.389 -11.962 -3.261 1.00 0.00 O ATOM 0 H SER A 44 7.116 -9.942 -4.712 1.00 0.00 H new ATOM 0 HA SER A 44 4.759 -9.883 -3.277 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.484 -12.181 -2.514 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.582 -11.933 -4.245 1.00 0.00 H new ATOM 0 HG SER A 44 7.495 -12.927 -3.392 1.00 0.00 H new ATOM 607 N SER A 45 7.428 -9.642 -1.353 1.00 0.00 N ATOM 608 CA SER A 45 7.881 -9.289 -0.012 1.00 0.00 C ATOM 609 C SER A 45 6.929 -8.289 0.637 1.00 0.00 C ATOM 610 O SER A 45 6.306 -8.579 1.658 1.00 0.00 O ATOM 611 CB SER A 45 9.294 -8.706 -0.065 1.00 0.00 C ATOM 612 OG SER A 45 10.262 -9.728 -0.225 1.00 0.00 O ATOM 0 H SER A 45 8.180 -9.796 -2.025 1.00 0.00 H new ATOM 0 HA SER A 45 7.893 -10.197 0.592 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.368 -7.998 -0.891 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.496 -8.150 0.850 1.00 0.00 H new ATOM 0 HG SER A 45 11.157 -9.329 -0.258 1.00 0.00 H new ATOM 618 N VAL A 46 6.822 -7.108 0.035 1.00 0.00 N ATOM 619 CA VAL A 46 5.946 -6.064 0.552 1.00 0.00 C ATOM 620 C VAL A 46 4.568 -6.621 0.893 1.00 0.00 C ATOM 621 O VAL A 46 3.999 -6.301 1.937 1.00 0.00 O ATOM 622 CB VAL A 46 5.786 -4.913 -0.460 1.00 0.00 C ATOM 623 CG1 VAL A 46 4.835 -3.856 0.080 1.00 0.00 C ATOM 624 CG2 VAL A 46 7.140 -4.305 -0.792 1.00 0.00 C ATOM 0 H VAL A 46 7.331 -6.851 -0.811 1.00 0.00 H new ATOM 0 HA VAL A 46 6.414 -5.679 1.458 1.00 0.00 H new ATOM 0 HB VAL A 46 5.359 -5.316 -1.379 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.734 -3.051 -0.648 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.858 -4.304 0.263 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.230 -3.454 1.013 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.009 -3.494 -1.508 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.597 -3.916 0.118 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.786 -5.069 -1.224 1.00 0.00 H new ATOM 634 N ILE A 47 4.037 -7.455 0.006 1.00 0.00 N ATOM 635 CA ILE A 47 2.727 -8.059 0.214 1.00 0.00 C ATOM 636 C ILE A 47 2.734 -8.987 1.424 1.00 0.00 C ATOM 637 O ILE A 47 2.032 -8.748 2.407 1.00 0.00 O ATOM 638 CB ILE A 47 2.269 -8.851 -1.024 1.00 0.00 C ATOM 639 CG1 ILE A 47 2.196 -7.934 -2.246 1.00 0.00 C ATOM 640 CG2 ILE A 47 0.920 -9.506 -0.765 1.00 0.00 C ATOM 641 CD1 ILE A 47 2.059 -8.680 -3.555 1.00 0.00 C ATOM 0 H ILE A 47 4.494 -7.728 -0.864 1.00 0.00 H new ATOM 0 HA ILE A 47 2.028 -7.242 0.391 1.00 0.00 H new ATOM 0 HB ILE A 47 2.999 -9.635 -1.225 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.349 -7.258 -2.132 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.094 -7.317 -2.281 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.610 -10.062 -1.650 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.003 -10.188 0.082 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.180 -8.738 -0.541 1.00 0.00 H new ATOM 0 HD11 ILE A 47 2.013 -7.966 -4.377 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.919 -9.336 -3.692 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.146 -9.276 -3.540 1.00 0.00 H new ATOM 653 N ASP A 48 3.535 -10.044 1.346 1.00 0.00 N ATOM 654 CA ASP A 48 3.637 -11.008 2.436 1.00 0.00 C ATOM 655 C ASP A 48 3.783 -10.297 3.778 1.00 0.00 C ATOM 656 O ASP A 48 3.099 -10.628 4.745 1.00 0.00 O ATOM 657 CB ASP A 48 4.825 -11.944 2.208 1.00 0.00 C ATOM 658 CG ASP A 48 4.443 -13.183 1.423 1.00 0.00 C ATOM 659 OD1 ASP A 48 4.027 -13.041 0.254 1.00 0.00 O ATOM 660 OD2 ASP A 48 4.562 -14.296 1.977 1.00 0.00 O ATOM 0 H ASP A 48 4.123 -10.255 0.540 1.00 0.00 H new ATOM 0 HA ASP A 48 2.720 -11.597 2.455 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.610 -11.407 1.675 1.00 0.00 H new ATOM 0 HB3 ASP A 48 5.240 -12.241 3.171 1.00 0.00 H new ATOM 665 N SER A 49 4.682 -9.318 3.828 1.00 0.00 N ATOM 666 CA SER A 49 4.922 -8.564 5.053 1.00 0.00 C ATOM 667 C SER A 49 3.827 -7.524 5.273 1.00 0.00 C ATOM 668 O SER A 49 3.381 -6.866 4.333 1.00 0.00 O ATOM 669 CB SER A 49 6.288 -7.878 4.994 1.00 0.00 C ATOM 670 OG SER A 49 7.336 -8.831 4.966 1.00 0.00 O ATOM 0 H SER A 49 5.255 -9.029 3.035 1.00 0.00 H new ATOM 0 HA SER A 49 4.910 -9.262 5.890 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.343 -7.246 4.108 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.408 -7.225 5.859 1.00 0.00 H new ATOM 0 HG SER A 49 8.199 -8.368 4.927 1.00 0.00 H new ATOM 676 N ASP A 50 3.400 -7.380 6.523 1.00 0.00 N ATOM 677 CA ASP A 50 2.358 -6.420 6.869 1.00 0.00 C ATOM 678 C ASP A 50 2.940 -5.018 7.020 1.00 0.00 C ATOM 679 O ASP A 50 2.598 -4.291 7.952 1.00 0.00 O ATOM 680 CB ASP A 50 1.660 -6.838 8.164 1.00 0.00 C ATOM 681 CG ASP A 50 1.033 -8.214 8.066 1.00 0.00 C ATOM 682 OD1 ASP A 50 1.758 -9.213 8.261 1.00 0.00 O ATOM 683 OD2 ASP A 50 -0.183 -8.294 7.795 1.00 0.00 O ATOM 0 H ASP A 50 3.759 -7.916 7.313 1.00 0.00 H new ATOM 0 HA ASP A 50 1.628 -6.406 6.060 1.00 0.00 H new ATOM 0 HB2 ASP A 50 2.381 -6.828 8.981 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.889 -6.108 8.410 1.00 0.00 H new ATOM 688 N GLU A 51 3.822 -4.647 6.097 1.00 0.00 N ATOM 689 CA GLU A 51 4.453 -3.332 6.130 1.00 0.00 C ATOM 690 C GLU A 51 3.656 -2.326 5.305 1.00 0.00 C ATOM 691 O GLU A 51 2.669 -2.678 4.658 1.00 0.00 O ATOM 692 CB GLU A 51 5.888 -3.417 5.604 1.00 0.00 C ATOM 693 CG GLU A 51 6.913 -3.732 6.681 1.00 0.00 C ATOM 694 CD GLU A 51 7.054 -2.614 7.696 1.00 0.00 C ATOM 695 OE1 GLU A 51 7.097 -1.437 7.279 1.00 0.00 O ATOM 696 OE2 GLU A 51 7.122 -2.915 8.905 1.00 0.00 O ATOM 0 H GLU A 51 4.116 -5.237 5.318 1.00 0.00 H new ATOM 0 HA GLU A 51 4.473 -2.992 7.166 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.938 -4.184 4.831 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.149 -2.470 5.131 1.00 0.00 H new ATOM 0 HG2 GLU A 51 6.625 -4.650 7.194 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.880 -3.918 6.214 1.00 0.00 H new ATOM 703 N LYS A 52 4.092 -1.071 5.332 1.00 0.00 N ATOM 704 CA LYS A 52 3.421 -0.012 4.587 1.00 0.00 C ATOM 705 C LYS A 52 3.976 0.091 3.169 1.00 0.00 C ATOM 706 O LYS A 52 5.190 0.076 2.966 1.00 0.00 O ATOM 707 CB LYS A 52 3.583 1.328 5.308 1.00 0.00 C ATOM 708 CG LYS A 52 5.018 1.823 5.357 1.00 0.00 C ATOM 709 CD LYS A 52 5.320 2.771 4.208 1.00 0.00 C ATOM 710 CE LYS A 52 6.742 3.307 4.287 1.00 0.00 C ATOM 711 NZ LYS A 52 6.821 4.553 5.098 1.00 0.00 N ATOM 0 H LYS A 52 4.907 -0.762 5.862 1.00 0.00 H new ATOM 0 HA LYS A 52 2.361 -0.259 4.527 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.966 2.076 4.810 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.206 1.231 6.326 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.197 2.330 6.305 1.00 0.00 H new ATOM 0 HG3 LYS A 52 5.699 0.973 5.317 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.178 2.252 3.260 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.615 3.602 4.226 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.392 2.548 4.723 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.112 3.505 3.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.806 4.886 5.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.220 5.285 4.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.492 4.359 6.065 1.00 0.00 H new ATOM 725 N TRP A 53 3.080 0.198 2.195 1.00 0.00 N ATOM 726 CA TRP A 53 3.481 0.305 0.797 1.00 0.00 C ATOM 727 C TRP A 53 2.914 1.571 0.164 1.00 0.00 C ATOM 728 O TRP A 53 1.867 2.070 0.579 1.00 0.00 O ATOM 729 CB TRP A 53 3.013 -0.924 0.015 1.00 0.00 C ATOM 730 CG TRP A 53 3.352 -0.864 -1.444 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.481 -1.344 -2.043 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.555 -0.290 -2.486 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.435 -1.103 -3.395 1.00 0.00 N ATOM 734 CE2 TRP A 53 3.263 -0.458 -3.692 1.00 0.00 C ATOM 735 CE3 TRP A 53 1.312 0.348 -2.517 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.768 -0.010 -4.914 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.822 0.792 -3.731 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.549 0.611 -4.915 1.00 0.00 C ATOM 0 H TRP A 53 2.072 0.213 2.347 1.00 0.00 H new ATOM 0 HA TRP A 53 4.569 0.358 0.760 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.465 -1.816 0.449 1.00 0.00 H new ATOM 0 HB3 TRP A 53 1.934 -1.027 0.126 1.00 0.00 H new ATOM 0 HD1 TRP A 53 5.291 -1.840 -1.530 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.156 -1.362 -4.068 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.745 0.492 -1.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 3.326 -0.148 -5.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.137 1.287 -3.767 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.139 0.969 -5.848 1.00 0.00 H new ATOM 749 N LEU A 54 3.611 2.087 -0.842 1.00 0.00 N ATOM 750 CA LEU A 54 3.177 3.296 -1.533 1.00 0.00 C ATOM 751 C LEU A 54 3.386 3.168 -3.039 1.00 0.00 C ATOM 752 O LEU A 54 4.390 2.619 -3.493 1.00 0.00 O ATOM 753 CB LEU A 54 3.939 4.512 -1.003 1.00 0.00 C ATOM 754 CG LEU A 54 3.518 5.019 0.377 1.00 0.00 C ATOM 755 CD1 LEU A 54 4.711 5.605 1.117 1.00 0.00 C ATOM 756 CD2 LEU A 54 2.407 6.050 0.250 1.00 0.00 C ATOM 0 H LEU A 54 4.479 1.687 -1.198 1.00 0.00 H new ATOM 0 HA LEU A 54 2.112 3.431 -1.343 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.000 4.264 -0.969 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.825 5.327 -1.718 1.00 0.00 H new ATOM 0 HG LEU A 54 3.138 4.175 0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.392 5.961 2.097 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.475 4.838 1.240 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.121 6.437 0.545 1.00 0.00 H new ATOM 0 HD21 LEU A 54 2.120 6.400 1.242 1.00 0.00 H new ATOM 0 HD22 LEU A 54 2.759 6.893 -0.344 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.544 5.597 -0.239 1.00 0.00 H new ATOM 768 N CYS A 55 2.431 3.680 -3.809 1.00 0.00 N ATOM 769 CA CYS A 55 2.510 3.625 -5.264 1.00 0.00 C ATOM 770 C CYS A 55 3.541 4.619 -5.791 1.00 0.00 C ATOM 771 O CYS A 55 3.779 5.663 -5.182 1.00 0.00 O ATOM 772 CB CYS A 55 1.141 3.917 -5.881 1.00 0.00 C ATOM 773 SG CYS A 55 0.527 5.603 -5.564 1.00 0.00 S ATOM 0 H CYS A 55 1.593 4.138 -3.449 1.00 0.00 H new ATOM 0 HA CYS A 55 2.822 2.620 -5.548 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.199 3.759 -6.958 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.418 3.200 -5.492 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.589 5.541 -4.900 1.00 0.00 H new ATOM 778 N ARG A 56 4.147 4.288 -6.926 1.00 0.00 N ATOM 779 CA ARG A 56 5.153 5.151 -7.534 1.00 0.00 C ATOM 780 C ARG A 56 4.741 6.617 -7.438 1.00 0.00 C ATOM 781 O ARG A 56 5.486 7.448 -6.919 1.00 0.00 O ATOM 782 CB ARG A 56 5.367 4.766 -8.999 1.00 0.00 C ATOM 783 CG ARG A 56 6.291 5.712 -9.749 1.00 0.00 C ATOM 784 CD ARG A 56 6.868 5.056 -10.994 1.00 0.00 C ATOM 785 NE ARG A 56 7.270 6.041 -11.994 1.00 0.00 N ATOM 786 CZ ARG A 56 8.323 6.840 -11.858 1.00 0.00 C ATOM 787 NH1 ARG A 56 9.075 6.770 -10.768 1.00 0.00 N ATOM 788 NH2 ARG A 56 8.625 7.711 -12.812 1.00 0.00 N ATOM 0 H ARG A 56 3.959 3.429 -7.443 1.00 0.00 H new ATOM 0 HA ARG A 56 6.088 5.017 -6.989 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.779 3.758 -9.044 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.401 4.739 -9.504 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.743 6.611 -10.031 1.00 0.00 H new ATOM 0 HG3 ARG A 56 7.102 6.026 -9.093 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.729 4.448 -10.717 1.00 0.00 H new ATOM 0 HD3 ARG A 56 6.127 4.383 -11.425 1.00 0.00 H new ATOM 0 HE ARG A 56 6.712 6.120 -12.844 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.846 6.102 -10.032 1.00 0.00 H new ATOM 0 HH12 ARG A 56 9.883 7.384 -10.665 1.00 0.00 H new ATOM 0 HH21 ARG A 56 8.049 7.768 -13.652 1.00 0.00 H new ATOM 0 HH22 ARG A 56 9.434 8.324 -12.706 1.00 0.00 H new ATOM 802 N GLN A 57 3.551 6.927 -7.943 1.00 0.00 N ATOM 803 CA GLN A 57 3.041 8.293 -7.915 1.00 0.00 C ATOM 804 C GLN A 57 3.324 8.952 -6.569 1.00 0.00 C ATOM 805 O GLN A 57 3.792 10.089 -6.509 1.00 0.00 O ATOM 806 CB GLN A 57 1.537 8.304 -8.195 1.00 0.00 C ATOM 807 CG GLN A 57 1.195 8.357 -9.675 1.00 0.00 C ATOM 808 CD GLN A 57 1.248 9.764 -10.237 1.00 0.00 C ATOM 809 OE1 GLN A 57 0.344 10.570 -10.012 1.00 0.00 O ATOM 810 NE2 GLN A 57 2.311 10.069 -10.973 1.00 0.00 N ATOM 0 H GLN A 57 2.922 6.251 -8.376 1.00 0.00 H new ATOM 0 HA GLN A 57 3.552 8.861 -8.692 1.00 0.00 H new ATOM 0 HB2 GLN A 57 1.088 7.412 -7.758 1.00 0.00 H new ATOM 0 HB3 GLN A 57 1.089 9.163 -7.696 1.00 0.00 H new ATOM 0 HG2 GLN A 57 1.889 7.723 -10.227 1.00 0.00 H new ATOM 0 HG3 GLN A 57 0.197 7.946 -9.828 1.00 0.00 H new ATOM 0 HE21 GLN A 57 3.037 9.371 -11.134 1.00 0.00 H new ATOM 0 HE22 GLN A 57 2.401 11.001 -11.377 1.00 0.00 H new ATOM 819 N CYS A 58 3.038 8.230 -5.490 1.00 0.00 N ATOM 820 CA CYS A 58 3.261 8.744 -4.145 1.00 0.00 C ATOM 821 C CYS A 58 4.745 8.720 -3.792 1.00 0.00 C ATOM 822 O CYS A 58 5.274 9.673 -3.218 1.00 0.00 O ATOM 823 CB CYS A 58 2.470 7.923 -3.125 1.00 0.00 C ATOM 824 SG CYS A 58 0.673 8.222 -3.161 1.00 0.00 S ATOM 0 H CYS A 58 2.651 7.287 -5.522 1.00 0.00 H new ATOM 0 HA CYS A 58 2.916 9.777 -4.117 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.655 6.864 -3.305 1.00 0.00 H new ATOM 0 HB3 CYS A 58 2.845 8.146 -2.126 1.00 0.00 H new ATOM 0 HG CYS A 58 0.111 7.390 -3.987 1.00 0.00 H new ATOM 829 N VAL A 59 5.413 7.625 -4.140 1.00 0.00 N ATOM 830 CA VAL A 59 6.837 7.476 -3.862 1.00 0.00 C ATOM 831 C VAL A 59 7.639 8.615 -4.481 1.00 0.00 C ATOM 832 O VAL A 59 8.654 9.044 -3.933 1.00 0.00 O ATOM 833 CB VAL A 59 7.375 6.135 -4.394 1.00 0.00 C ATOM 834 CG1 VAL A 59 8.874 6.029 -4.155 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.640 4.972 -3.746 1.00 0.00 C ATOM 0 H VAL A 59 4.991 6.827 -4.615 1.00 0.00 H new ATOM 0 HA VAL A 59 6.953 7.501 -2.778 1.00 0.00 H new ATOM 0 HB VAL A 59 7.199 6.093 -5.469 1.00 0.00 H new ATOM 0 HG11 VAL A 59 9.237 5.075 -4.537 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.383 6.844 -4.670 1.00 0.00 H new ATOM 0 HG13 VAL A 59 9.077 6.092 -3.086 1.00 0.00 H new ATOM 0 HG21 VAL A 59 7.033 4.032 -4.134 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.783 5.007 -2.666 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.576 5.042 -3.973 1.00 0.00 H new