USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=17 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 26 CYS SG : rot -151:sc= 0.653 USER MOD Set 1.2: A 29 CYS SG : rot 133:sc= 1.06 USER MOD Set 1.3: A 55 CYS SG : rot -39:sc= 0.672 USER MOD Set 1.4: A 58 CYS SG : rot 153:sc= -0.365 USER MOD Set 2.1: A 16 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 21 ASN : amide:sc= -6.34! C(o=-6.3!,f=-13!) USER MOD Set 3.1: A 9 CYS SG : rot 140:sc= 0.51 USER MOD Set 3.2: A 12 CYS SG : rot -103:sc= -0.732 USER MOD Set 3.3: A 23 MET CE :methyl -140:sc= -0.219 (180deg=-0.701) USER MOD Set 3.4: A 34 HIS : no HD1:sc= 1.29 K(o=0.14,f=-9.5!) USER MOD Set 3.5: A 37 CYS SG : rot -100:sc= -0.709 USER MOD Set 4.1: A 10 THR OG1 : rot -54:sc= 0.249 USER MOD Set 4.2: A 31 GLN : amide:sc= 0.973 K(o=1.2,f=-2.3) USER MOD Set 4.3: A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -1.65 K(o=-1.6,f=-9.3!) USER MOD Single : A 17 SER OG : rot 31:sc= 0.846 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -2.15 K(o=-2.1,f=-8.4!) USER MOD Single : A 38 HIS : no HE2:sc= 1.1 K(o=1.1,f=-8.3!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.0676 X(o=-0.068,f=-0.068) USER MOD Single : A 44 SER OG : rot 180:sc=-0.00183 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 171:sc= 0.789 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=-0.0018) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.794 -0.649 -3.901 1.00 0.00 N ATOM 60 CA GLY A 7 -11.350 -0.761 -3.987 1.00 0.00 C ATOM 61 C GLY A 7 -10.901 -1.575 -5.184 1.00 0.00 C ATOM 62 O GLY A 7 -10.481 -2.723 -5.042 1.00 0.00 O ATOM 0 HA2 GLY A 7 -10.914 0.236 -4.046 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.970 -1.222 -3.075 1.00 0.00 H new ATOM 66 N VAL A 8 -10.992 -0.980 -6.370 1.00 0.00 N ATOM 67 CA VAL A 8 -10.593 -1.658 -7.598 1.00 0.00 C ATOM 68 C VAL A 8 -9.295 -1.077 -8.149 1.00 0.00 C ATOM 69 O VAL A 8 -8.937 0.063 -7.851 1.00 0.00 O ATOM 70 CB VAL A 8 -11.687 -1.556 -8.676 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.698 -2.805 -9.545 1.00 0.00 C ATOM 72 CG2 VAL A 8 -13.048 -1.331 -8.034 1.00 0.00 C ATOM 0 H VAL A 8 -11.338 -0.030 -6.506 1.00 0.00 H new ATOM 0 HA VAL A 8 -10.440 -2.707 -7.345 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.466 -0.700 -9.314 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -12.478 -2.715 -10.301 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.730 -2.917 -10.033 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.894 -3.679 -8.924 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.810 -1.261 -8.811 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -13.280 -2.165 -7.372 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -13.030 -0.405 -7.459 1.00 0.00 H new ATOM 82 N CYS A 9 -8.595 -1.868 -8.955 1.00 0.00 N ATOM 83 CA CYS A 9 -7.337 -1.433 -9.549 1.00 0.00 C ATOM 84 C CYS A 9 -7.512 -0.109 -10.287 1.00 0.00 C ATOM 85 O CYS A 9 -8.632 0.368 -10.473 1.00 0.00 O ATOM 86 CB CYS A 9 -6.808 -2.499 -10.511 1.00 0.00 C ATOM 87 SG CYS A 9 -5.024 -2.369 -10.857 1.00 0.00 S ATOM 0 H CYS A 9 -8.878 -2.814 -9.212 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.616 -1.288 -8.745 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.015 -3.484 -10.094 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.356 -2.429 -11.451 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.500 -3.558 -10.888 1.00 0.00 H new ATOM 92 N THR A 10 -6.397 0.481 -10.706 1.00 0.00 N ATOM 93 CA THR A 10 -6.427 1.750 -11.422 1.00 0.00 C ATOM 94 C THR A 10 -5.928 1.586 -12.853 1.00 0.00 C ATOM 95 O THR A 10 -6.210 2.416 -13.718 1.00 0.00 O ATOM 96 CB THR A 10 -5.571 2.816 -10.712 1.00 0.00 C ATOM 97 OG1 THR A 10 -5.867 2.828 -9.311 1.00 0.00 O ATOM 98 CG2 THR A 10 -5.826 4.195 -11.301 1.00 0.00 C ATOM 0 H THR A 10 -5.462 0.100 -10.562 1.00 0.00 H new ATOM 0 HA THR A 10 -7.466 2.079 -11.437 1.00 0.00 H new ATOM 0 HB THR A 10 -4.521 2.564 -10.859 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.832 2.938 -9.181 1.00 0.00 H new ATOM 0 HG21 THR A 10 -5.211 4.931 -10.784 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.572 4.190 -12.361 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.878 4.453 -11.181 1.00 0.00 H new ATOM 106 N ILE A 11 -5.186 0.510 -13.096 1.00 0.00 N ATOM 107 CA ILE A 11 -4.650 0.237 -14.424 1.00 0.00 C ATOM 108 C ILE A 11 -5.612 -0.619 -15.240 1.00 0.00 C ATOM 109 O ILE A 11 -5.929 -0.297 -16.385 1.00 0.00 O ATOM 110 CB ILE A 11 -3.287 -0.476 -14.344 1.00 0.00 C ATOM 111 CG1 ILE A 11 -2.314 0.331 -13.481 1.00 0.00 C ATOM 112 CG2 ILE A 11 -2.716 -0.685 -15.739 1.00 0.00 C ATOM 113 CD1 ILE A 11 -2.421 0.024 -12.004 1.00 0.00 C ATOM 0 H ILE A 11 -4.943 -0.186 -12.391 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.519 1.201 -14.916 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.431 -1.452 -13.881 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.295 0.131 -13.813 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.498 1.394 -13.637 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.753 -1.190 -15.666 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.402 -1.296 -16.325 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.583 0.281 -16.226 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.703 0.631 -11.453 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.429 0.250 -11.657 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.208 -1.032 -11.835 1.00 0.00 H new ATOM 125 N CYS A 12 -6.075 -1.712 -14.642 1.00 0.00 N ATOM 126 CA CYS A 12 -7.002 -2.616 -15.311 1.00 0.00 C ATOM 127 C CYS A 12 -8.403 -2.494 -14.719 1.00 0.00 C ATOM 128 O CYS A 12 -9.382 -2.937 -15.319 1.00 0.00 O ATOM 129 CB CYS A 12 -6.512 -4.061 -15.197 1.00 0.00 C ATOM 130 SG CYS A 12 -6.417 -4.680 -13.487 1.00 0.00 S ATOM 0 H CYS A 12 -5.823 -1.993 -13.694 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.046 -2.337 -16.364 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.179 -4.706 -15.769 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.526 -4.136 -15.655 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.177 -4.689 -13.097 1.00 0.00 H new ATOM 135 N GLN A 13 -8.490 -1.891 -13.538 1.00 0.00 N ATOM 136 CA GLN A 13 -9.771 -1.712 -12.864 1.00 0.00 C ATOM 137 C GLN A 13 -10.409 -3.059 -12.542 1.00 0.00 C ATOM 138 O GLN A 13 -11.580 -3.289 -12.845 1.00 0.00 O ATOM 139 CB GLN A 13 -10.716 -0.880 -13.733 1.00 0.00 C ATOM 140 CG GLN A 13 -10.422 0.611 -13.696 1.00 0.00 C ATOM 141 CD GLN A 13 -9.363 1.021 -14.700 1.00 0.00 C ATOM 142 OE1 GLN A 13 -8.722 0.176 -15.324 1.00 0.00 O ATOM 143 NE2 GLN A 13 -9.173 2.326 -14.860 1.00 0.00 N ATOM 0 H GLN A 13 -7.689 -1.518 -13.028 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.591 -1.184 -11.928 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.651 -1.229 -14.763 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -11.741 -1.048 -13.404 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -11.340 1.164 -13.896 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.094 0.888 -12.694 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -9.727 2.992 -14.322 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -8.473 2.662 -15.521 1.00 0.00 H new ATOM 152 N GLU A 14 -9.633 -3.945 -11.927 1.00 0.00 N ATOM 153 CA GLU A 14 -10.124 -5.270 -11.565 1.00 0.00 C ATOM 154 C GLU A 14 -10.102 -5.464 -10.052 1.00 0.00 C ATOM 155 O GLU A 14 -9.097 -5.191 -9.396 1.00 0.00 O ATOM 156 CB GLU A 14 -9.281 -6.353 -12.242 1.00 0.00 C ATOM 157 CG GLU A 14 -9.695 -6.639 -13.676 1.00 0.00 C ATOM 158 CD GLU A 14 -11.057 -7.299 -13.769 1.00 0.00 C ATOM 159 OE1 GLU A 14 -11.487 -7.917 -12.773 1.00 0.00 O ATOM 160 OE2 GLU A 14 -11.693 -7.197 -14.839 1.00 0.00 O ATOM 0 H GLU A 14 -8.662 -3.770 -11.669 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.155 -5.354 -11.909 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.235 -6.048 -12.229 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.352 -7.273 -11.662 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -9.708 -5.706 -14.239 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -8.950 -7.283 -14.144 1.00 0.00 H new ATOM 167 N GLU A 15 -11.217 -5.937 -9.505 1.00 0.00 N ATOM 168 CA GLU A 15 -11.326 -6.167 -8.069 1.00 0.00 C ATOM 169 C GLU A 15 -10.572 -7.429 -7.661 1.00 0.00 C ATOM 170 O GLU A 15 -9.986 -7.493 -6.581 1.00 0.00 O ATOM 171 CB GLU A 15 -12.795 -6.282 -7.659 1.00 0.00 C ATOM 172 CG GLU A 15 -13.435 -4.949 -7.305 1.00 0.00 C ATOM 173 CD GLU A 15 -14.536 -5.087 -6.272 1.00 0.00 C ATOM 174 OE1 GLU A 15 -15.694 -5.333 -6.667 1.00 0.00 O ATOM 175 OE2 GLU A 15 -14.238 -4.948 -5.067 1.00 0.00 O ATOM 0 H GLU A 15 -12.058 -6.168 -10.034 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.879 -5.316 -7.556 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.356 -6.740 -8.474 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.873 -6.952 -6.803 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.669 -4.272 -6.926 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -13.844 -4.495 -8.208 1.00 0.00 H new ATOM 182 N TYR A 16 -10.593 -8.431 -8.533 1.00 0.00 N ATOM 183 CA TYR A 16 -9.914 -9.693 -8.264 1.00 0.00 C ATOM 184 C TYR A 16 -8.462 -9.456 -7.861 1.00 0.00 C ATOM 185 O TYR A 16 -7.850 -8.464 -8.258 1.00 0.00 O ATOM 186 CB TYR A 16 -9.972 -10.600 -9.494 1.00 0.00 C ATOM 187 CG TYR A 16 -8.777 -10.457 -10.409 1.00 0.00 C ATOM 188 CD1 TYR A 16 -7.556 -11.034 -10.085 1.00 0.00 C ATOM 189 CD2 TYR A 16 -8.869 -9.743 -11.598 1.00 0.00 C ATOM 190 CE1 TYR A 16 -6.461 -10.905 -10.917 1.00 0.00 C ATOM 191 CE2 TYR A 16 -7.780 -9.610 -12.437 1.00 0.00 C ATOM 192 CZ TYR A 16 -6.578 -10.192 -12.092 1.00 0.00 C ATOM 193 OH TYR A 16 -5.491 -10.060 -12.925 1.00 0.00 O ATOM 0 H TYR A 16 -11.073 -8.394 -9.432 1.00 0.00 H new ATOM 0 HA TYR A 16 -10.427 -10.182 -7.436 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.046 -11.637 -9.167 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.879 -10.377 -10.057 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.461 -11.594 -9.166 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.808 -9.284 -11.870 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.519 -11.360 -10.649 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.869 -9.053 -13.358 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.743 -9.530 -13.710 1.00 0.00 H new ATOM 203 N SER A 17 -7.917 -10.374 -7.070 1.00 0.00 N ATOM 204 CA SER A 17 -6.537 -10.265 -6.610 1.00 0.00 C ATOM 205 C SER A 17 -5.960 -11.641 -6.293 1.00 0.00 C ATOM 206 O SER A 17 -6.415 -12.320 -5.374 1.00 0.00 O ATOM 207 CB SER A 17 -6.460 -9.370 -5.371 1.00 0.00 C ATOM 208 OG SER A 17 -7.098 -9.978 -4.262 1.00 0.00 O ATOM 0 H SER A 17 -8.409 -11.202 -6.734 1.00 0.00 H new ATOM 0 HA SER A 17 -5.947 -9.818 -7.410 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.417 -9.168 -5.129 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.929 -8.409 -5.583 1.00 0.00 H new ATOM 0 HG SER A 17 -7.010 -10.952 -4.328 1.00 0.00 H new ATOM 214 N GLU A 18 -4.954 -12.045 -7.063 1.00 0.00 N ATOM 215 CA GLU A 18 -4.314 -13.340 -6.866 1.00 0.00 C ATOM 216 C GLU A 18 -2.865 -13.310 -7.342 1.00 0.00 C ATOM 217 O GLU A 18 -2.573 -12.851 -8.446 1.00 0.00 O ATOM 218 CB GLU A 18 -5.084 -14.433 -7.610 1.00 0.00 C ATOM 219 CG GLU A 18 -4.694 -14.564 -9.073 1.00 0.00 C ATOM 220 CD GLU A 18 -5.502 -15.622 -9.799 1.00 0.00 C ATOM 221 OE1 GLU A 18 -6.638 -15.903 -9.363 1.00 0.00 O ATOM 222 OE2 GLU A 18 -4.999 -16.168 -10.803 1.00 0.00 O ATOM 0 H GLU A 18 -4.565 -11.494 -7.828 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.323 -13.561 -5.799 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.916 -15.388 -7.111 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.151 -14.222 -7.545 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.831 -13.603 -9.569 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.634 -14.810 -9.142 1.00 0.00 H new ATOM 229 N ALA A 19 -1.961 -13.802 -6.501 1.00 0.00 N ATOM 230 CA ALA A 19 -0.543 -13.832 -6.836 1.00 0.00 C ATOM 231 C ALA A 19 -0.272 -14.791 -7.991 1.00 0.00 C ATOM 232 O ALA A 19 -1.049 -15.706 -8.265 1.00 0.00 O ATOM 233 CB ALA A 19 0.279 -14.225 -5.618 1.00 0.00 C ATOM 0 H ALA A 19 -2.186 -14.185 -5.583 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.249 -12.831 -7.152 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.336 -14.243 -5.883 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.117 -13.500 -4.821 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.027 -15.214 -5.276 1.00 0.00 H new ATOM 239 N PRO A 20 0.856 -14.579 -8.685 1.00 0.00 N ATOM 240 CA PRO A 20 1.789 -13.494 -8.368 1.00 0.00 C ATOM 241 C PRO A 20 1.213 -12.120 -8.696 1.00 0.00 C ATOM 242 O PRO A 20 1.862 -11.098 -8.481 1.00 0.00 O ATOM 243 CB PRO A 20 2.998 -13.793 -9.257 1.00 0.00 C ATOM 244 CG PRO A 20 2.444 -14.576 -10.398 1.00 0.00 C ATOM 245 CD PRO A 20 1.308 -15.383 -9.833 1.00 0.00 C ATOM 0 HA PRO A 20 2.024 -13.457 -7.304 1.00 0.00 H new ATOM 0 HB2 PRO A 20 3.474 -12.874 -9.601 1.00 0.00 H new ATOM 0 HB3 PRO A 20 3.756 -14.361 -8.717 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.096 -13.916 -11.192 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.205 -15.224 -10.833 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.512 -15.523 -10.564 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.635 -16.376 -9.524 1.00 0.00 H new ATOM 253 N ASN A 21 -0.010 -12.105 -9.216 1.00 0.00 N ATOM 254 CA ASN A 21 -0.673 -10.857 -9.574 1.00 0.00 C ATOM 255 C ASN A 21 -1.600 -10.393 -8.454 1.00 0.00 C ATOM 256 O ASN A 21 -2.777 -10.119 -8.683 1.00 0.00 O ATOM 257 CB ASN A 21 -1.468 -11.030 -10.870 1.00 0.00 C ATOM 258 CG ASN A 21 -1.634 -9.726 -11.625 1.00 0.00 C ATOM 259 OD1 ASN A 21 -1.070 -8.699 -11.245 1.00 0.00 O ATOM 260 ND2 ASN A 21 -2.412 -9.760 -12.700 1.00 0.00 N ATOM 0 H ASN A 21 -0.562 -12.943 -9.399 1.00 0.00 H new ATOM 0 HA ASN A 21 0.094 -10.098 -9.725 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.963 -11.755 -11.509 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.451 -11.440 -10.638 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.562 -8.913 -13.248 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.860 -10.633 -12.978 1.00 0.00 H new ATOM 267 N GLU A 22 -1.058 -10.307 -7.243 1.00 0.00 N ATOM 268 CA GLU A 22 -1.837 -9.877 -6.088 1.00 0.00 C ATOM 269 C GLU A 22 -2.169 -8.390 -6.179 1.00 0.00 C ATOM 270 O GLU A 22 -1.635 -7.675 -7.026 1.00 0.00 O ATOM 271 CB GLU A 22 -1.072 -10.161 -4.794 1.00 0.00 C ATOM 272 CG GLU A 22 -1.399 -11.511 -4.177 1.00 0.00 C ATOM 273 CD GLU A 22 -0.368 -11.952 -3.157 1.00 0.00 C ATOM 274 OE1 GLU A 22 0.735 -11.366 -3.135 1.00 0.00 O ATOM 275 OE2 GLU A 22 -0.664 -12.884 -2.380 1.00 0.00 O ATOM 0 H GLU A 22 -0.084 -10.529 -7.037 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.770 -10.441 -6.081 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.002 -10.113 -4.996 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.295 -9.377 -4.071 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.378 -11.461 -3.700 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.467 -12.260 -4.966 1.00 0.00 H new ATOM 282 N MET A 23 -3.054 -7.932 -5.299 1.00 0.00 N ATOM 283 CA MET A 23 -3.457 -6.531 -5.280 1.00 0.00 C ATOM 284 C MET A 23 -2.776 -5.785 -4.135 1.00 0.00 C ATOM 285 O MET A 23 -2.495 -6.364 -3.086 1.00 0.00 O ATOM 286 CB MET A 23 -4.976 -6.416 -5.146 1.00 0.00 C ATOM 287 CG MET A 23 -5.465 -4.988 -4.965 1.00 0.00 C ATOM 288 SD MET A 23 -7.238 -4.820 -5.243 1.00 0.00 S ATOM 289 CE MET A 23 -7.286 -4.625 -7.023 1.00 0.00 C ATOM 0 H MET A 23 -3.505 -8.511 -4.590 1.00 0.00 H new ATOM 0 HA MET A 23 -3.148 -6.077 -6.222 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.444 -6.842 -6.034 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.304 -7.014 -4.295 1.00 0.00 H new ATOM 0 HG2 MET A 23 -5.226 -4.651 -3.956 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.930 -4.335 -5.654 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.029 -3.872 -7.287 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.306 -4.309 -7.381 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.552 -5.575 -7.486 1.00 0.00 H new ATOM 299 N VAL A 24 -2.515 -4.499 -4.345 1.00 0.00 N ATOM 300 CA VAL A 24 -1.869 -3.675 -3.331 1.00 0.00 C ATOM 301 C VAL A 24 -2.521 -2.300 -3.242 1.00 0.00 C ATOM 302 O VAL A 24 -2.533 -1.544 -4.214 1.00 0.00 O ATOM 303 CB VAL A 24 -0.367 -3.500 -3.623 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.284 -2.620 -2.567 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.322 -4.855 -3.698 1.00 0.00 C ATOM 0 H VAL A 24 -2.741 -4.005 -5.208 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.989 -4.193 -2.380 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.258 -3.008 -4.589 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.345 -2.508 -2.790 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.192 -1.640 -2.566 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.166 -3.081 -1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.383 -4.713 -3.905 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.204 -5.376 -2.748 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.127 -5.448 -4.495 1.00 0.00 H new ATOM 315 N ILE A 25 -3.063 -1.983 -2.071 1.00 0.00 N ATOM 316 CA ILE A 25 -3.716 -0.697 -1.855 1.00 0.00 C ATOM 317 C ILE A 25 -2.738 0.329 -1.294 1.00 0.00 C ATOM 318 O ILE A 25 -1.952 0.027 -0.395 1.00 0.00 O ATOM 319 CB ILE A 25 -4.913 -0.828 -0.895 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.856 -1.936 -1.368 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.654 0.496 -0.788 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.285 -1.789 -2.811 1.00 0.00 C ATOM 0 H ILE A 25 -3.063 -2.598 -1.258 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.076 -0.358 -2.827 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.539 -1.093 0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.364 -2.900 -1.240 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.742 -1.944 -0.733 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.497 0.387 -0.106 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.977 1.262 -0.409 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -6.019 0.789 -1.772 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -6.952 -2.609 -3.078 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.806 -0.840 -2.941 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.407 -1.812 -3.456 1.00 0.00 H new ATOM 334 N CYS A 26 -2.793 1.544 -1.828 1.00 0.00 N ATOM 335 CA CYS A 26 -1.913 2.618 -1.380 1.00 0.00 C ATOM 336 C CYS A 26 -2.490 3.317 -0.153 1.00 0.00 C ATOM 337 O CYS A 26 -3.616 3.814 -0.181 1.00 0.00 O ATOM 338 CB CYS A 26 -1.699 3.632 -2.505 1.00 0.00 C ATOM 339 SG CYS A 26 -0.643 5.043 -2.043 1.00 0.00 S ATOM 0 H CYS A 26 -3.438 1.810 -2.572 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.953 2.179 -1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.253 3.122 -3.359 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.669 4.009 -2.830 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.977 6.084 -2.747 1.00 0.00 H new ATOM 344 N ASP A 27 -1.710 3.351 0.922 1.00 0.00 N ATOM 345 CA ASP A 27 -2.142 3.991 2.160 1.00 0.00 C ATOM 346 C ASP A 27 -2.519 5.449 1.915 1.00 0.00 C ATOM 347 O ASP A 27 -3.493 5.952 2.475 1.00 0.00 O ATOM 348 CB ASP A 27 -1.038 3.907 3.214 1.00 0.00 C ATOM 349 CG ASP A 27 -1.409 4.619 4.500 1.00 0.00 C ATOM 350 OD1 ASP A 27 -2.617 4.691 4.811 1.00 0.00 O ATOM 351 OD2 ASP A 27 -0.493 5.103 5.196 1.00 0.00 O ATOM 0 H ASP A 27 -0.776 2.943 0.962 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.023 3.463 2.525 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.825 2.860 3.430 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.123 4.342 2.813 1.00 0.00 H new ATOM 356 N LYS A 28 -1.740 6.123 1.076 1.00 0.00 N ATOM 357 CA LYS A 28 -1.991 7.523 0.756 1.00 0.00 C ATOM 358 C LYS A 28 -3.217 7.666 -0.140 1.00 0.00 C ATOM 359 O LYS A 28 -4.287 8.073 0.315 1.00 0.00 O ATOM 360 CB LYS A 28 -0.769 8.137 0.068 1.00 0.00 C ATOM 361 CG LYS A 28 -0.952 9.599 -0.304 1.00 0.00 C ATOM 362 CD LYS A 28 0.369 10.349 -0.278 1.00 0.00 C ATOM 363 CE LYS A 28 0.674 10.895 1.109 1.00 0.00 C ATOM 364 NZ LYS A 28 2.035 11.493 1.183 1.00 0.00 N ATOM 0 H LYS A 28 -0.929 5.722 0.605 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.181 8.054 1.689 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.094 8.044 0.727 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.545 7.567 -0.833 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.393 9.670 -1.298 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.651 10.067 0.389 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.173 9.683 -0.593 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.336 11.170 -0.994 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.068 11.648 1.374 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.590 10.092 1.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.204 11.853 2.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.745 10.768 0.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.108 12.276 0.502 1.00 0.00 H new ATOM 378 N CYS A 29 -3.056 7.327 -1.414 1.00 0.00 N ATOM 379 CA CYS A 29 -4.149 7.415 -2.374 1.00 0.00 C ATOM 380 C CYS A 29 -5.327 6.548 -1.939 1.00 0.00 C ATOM 381 O CYS A 29 -6.416 7.051 -1.667 1.00 0.00 O ATOM 382 CB CYS A 29 -3.673 6.987 -3.763 1.00 0.00 C ATOM 383 SG CYS A 29 -2.175 7.853 -4.334 1.00 0.00 S ATOM 0 H CYS A 29 -2.177 6.988 -1.806 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.479 8.453 -2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.479 5.914 -3.755 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.476 7.160 -4.480 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.327 6.988 -4.807 1.00 0.00 H new ATOM 388 N GLY A 30 -5.099 5.239 -1.874 1.00 0.00 N ATOM 389 CA GLY A 30 -6.149 4.322 -1.471 1.00 0.00 C ATOM 390 C GLY A 30 -6.558 3.383 -2.588 1.00 0.00 C ATOM 391 O GLY A 30 -7.298 2.426 -2.362 1.00 0.00 O ATOM 0 H GLY A 30 -4.206 4.798 -2.093 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.809 3.738 -0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.018 4.892 -1.143 1.00 0.00 H new ATOM 395 N GLN A 31 -6.077 3.657 -3.796 1.00 0.00 N ATOM 396 CA GLN A 31 -6.400 2.829 -4.953 1.00 0.00 C ATOM 397 C GLN A 31 -5.496 1.602 -5.013 1.00 0.00 C ATOM 398 O GLN A 31 -4.310 1.676 -4.694 1.00 0.00 O ATOM 399 CB GLN A 31 -6.264 3.642 -6.242 1.00 0.00 C ATOM 400 CG GLN A 31 -7.379 4.654 -6.443 1.00 0.00 C ATOM 401 CD GLN A 31 -7.678 4.911 -7.907 1.00 0.00 C ATOM 402 OE1 GLN A 31 -8.145 4.023 -8.622 1.00 0.00 O ATOM 403 NE2 GLN A 31 -7.408 6.129 -8.362 1.00 0.00 N ATOM 0 H GLN A 31 -5.463 4.445 -4.000 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.432 2.493 -4.852 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.308 4.165 -6.233 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.246 2.960 -7.092 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.282 4.296 -5.949 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -7.103 5.593 -5.962 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.022 6.834 -7.734 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.587 6.360 -9.339 1.00 0.00 H new ATOM 412 N GLY A 32 -6.065 0.474 -5.426 1.00 0.00 N ATOM 413 CA GLY A 32 -5.296 -0.753 -5.520 1.00 0.00 C ATOM 414 C GLY A 32 -4.455 -0.815 -6.779 1.00 0.00 C ATOM 415 O GLY A 32 -4.804 -0.217 -7.797 1.00 0.00 O ATOM 0 H GLY A 32 -7.045 0.388 -5.697 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.647 -0.839 -4.649 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.974 -1.606 -5.498 1.00 0.00 H new ATOM 419 N TYR A 33 -3.343 -1.539 -6.711 1.00 0.00 N ATOM 420 CA TYR A 33 -2.447 -1.673 -7.854 1.00 0.00 C ATOM 421 C TYR A 33 -1.827 -3.066 -7.899 1.00 0.00 C ATOM 422 O TYR A 33 -0.948 -3.394 -7.101 1.00 0.00 O ATOM 423 CB TYR A 33 -1.346 -0.614 -7.792 1.00 0.00 C ATOM 424 CG TYR A 33 -1.867 0.805 -7.834 1.00 0.00 C ATOM 425 CD1 TYR A 33 -2.284 1.447 -6.674 1.00 0.00 C ATOM 426 CD2 TYR A 33 -1.944 1.503 -9.033 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.761 2.743 -6.707 1.00 0.00 C ATOM 428 CE2 TYR A 33 -2.419 2.799 -9.075 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.826 3.415 -7.910 1.00 0.00 C ATOM 430 OH TYR A 33 -3.301 4.706 -7.948 1.00 0.00 O ATOM 0 H TYR A 33 -3.041 -2.042 -5.877 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.032 -1.526 -8.762 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.770 -0.754 -6.877 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.661 -0.765 -8.626 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.234 0.924 -5.731 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.627 1.024 -9.948 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.081 3.227 -5.796 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.472 3.328 -10.015 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.280 5.035 -8.871 1.00 0.00 H new ATOM 440 N HIS A 34 -2.290 -3.883 -8.840 1.00 0.00 N ATOM 441 CA HIS A 34 -1.781 -5.241 -8.992 1.00 0.00 C ATOM 442 C HIS A 34 -0.273 -5.233 -9.226 1.00 0.00 C ATOM 443 O HIS A 34 0.282 -4.249 -9.714 1.00 0.00 O ATOM 444 CB HIS A 34 -2.485 -5.946 -10.151 1.00 0.00 C ATOM 445 CG HIS A 34 -3.938 -6.207 -9.900 1.00 0.00 C ATOM 446 ND1 HIS A 34 -4.944 -5.689 -10.688 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.553 -6.939 -8.942 1.00 0.00 C ATOM 448 CE1 HIS A 34 -6.114 -6.088 -10.225 1.00 0.00 C ATOM 449 NE2 HIS A 34 -5.905 -6.849 -9.165 1.00 0.00 N ATOM 0 H HIS A 34 -3.017 -3.628 -9.509 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.985 -5.784 -8.069 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.384 -5.338 -11.050 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.983 -6.893 -10.348 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.070 -7.491 -8.149 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.078 -5.836 -10.642 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.630 -7.297 -8.604 1.00 0.00 H new ATOM 457 N GLN A 35 0.381 -6.335 -8.874 1.00 0.00 N ATOM 458 CA GLN A 35 1.824 -6.453 -9.045 1.00 0.00 C ATOM 459 C GLN A 35 2.203 -6.407 -10.522 1.00 0.00 C ATOM 460 O GLN A 35 3.259 -5.887 -10.887 1.00 0.00 O ATOM 461 CB GLN A 35 2.329 -7.753 -8.418 1.00 0.00 C ATOM 462 CG GLN A 35 2.179 -7.797 -6.905 1.00 0.00 C ATOM 463 CD GLN A 35 2.679 -9.098 -6.307 1.00 0.00 C ATOM 464 OE1 GLN A 35 1.970 -10.105 -6.301 1.00 0.00 O ATOM 465 NE2 GLN A 35 3.906 -9.083 -5.799 1.00 0.00 N ATOM 0 H GLN A 35 -0.065 -7.158 -8.469 1.00 0.00 H new ATOM 0 HA GLN A 35 2.294 -5.608 -8.541 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.786 -8.592 -8.853 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.380 -7.886 -8.675 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.728 -6.964 -6.465 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.130 -7.661 -6.643 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.458 -8.226 -5.825 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.296 -9.929 -5.382 1.00 0.00 H new ATOM 474 N LEU A 36 1.337 -6.954 -11.367 1.00 0.00 N ATOM 475 CA LEU A 36 1.580 -6.976 -12.805 1.00 0.00 C ATOM 476 C LEU A 36 1.153 -5.661 -13.450 1.00 0.00 C ATOM 477 O LEU A 36 1.521 -5.366 -14.587 1.00 0.00 O ATOM 478 CB LEU A 36 0.830 -8.142 -13.452 1.00 0.00 C ATOM 479 CG LEU A 36 1.322 -9.542 -13.085 1.00 0.00 C ATOM 480 CD1 LEU A 36 0.484 -10.602 -13.783 1.00 0.00 C ATOM 481 CD2 LEU A 36 2.792 -9.702 -13.442 1.00 0.00 C ATOM 0 H LEU A 36 0.460 -7.389 -11.081 1.00 0.00 H new ATOM 0 HA LEU A 36 2.650 -7.107 -12.965 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.223 -8.066 -13.181 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.889 -8.030 -14.535 1.00 0.00 H new ATOM 0 HG LEU A 36 1.214 -9.673 -12.008 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.849 -11.592 -13.510 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.557 -10.502 -13.477 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.559 -10.473 -14.863 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.125 -10.705 -13.174 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.925 -9.550 -14.513 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.381 -8.966 -12.895 1.00 0.00 H new ATOM 493 N CYS A 37 0.375 -4.873 -12.715 1.00 0.00 N ATOM 494 CA CYS A 37 -0.101 -3.588 -13.213 1.00 0.00 C ATOM 495 C CYS A 37 0.855 -2.465 -12.822 1.00 0.00 C ATOM 496 O CYS A 37 1.352 -1.733 -13.678 1.00 0.00 O ATOM 497 CB CYS A 37 -1.501 -3.294 -12.669 1.00 0.00 C ATOM 498 SG CYS A 37 -2.816 -4.312 -13.413 1.00 0.00 S ATOM 0 H CYS A 37 0.061 -5.102 -11.772 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.145 -3.641 -14.301 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.501 -3.451 -11.590 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.731 -2.242 -12.838 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.434 -3.623 -14.326 1.00 0.00 H new ATOM 503 N HIS A 38 1.107 -2.335 -11.524 1.00 0.00 N ATOM 504 CA HIS A 38 2.004 -1.302 -11.019 1.00 0.00 C ATOM 505 C HIS A 38 3.380 -1.412 -11.669 1.00 0.00 C ATOM 506 O HIS A 38 3.848 -2.509 -11.977 1.00 0.00 O ATOM 507 CB HIS A 38 2.135 -1.408 -9.499 1.00 0.00 C ATOM 508 CG HIS A 38 2.892 -0.272 -8.882 1.00 0.00 C ATOM 509 ND1 HIS A 38 4.269 -0.227 -8.826 1.00 0.00 N ATOM 510 CD2 HIS A 38 2.455 0.866 -8.294 1.00 0.00 C ATOM 511 CE1 HIS A 38 4.647 0.889 -8.229 1.00 0.00 C ATOM 512 NE2 HIS A 38 3.565 1.570 -7.896 1.00 0.00 N ATOM 0 H HIS A 38 0.703 -2.932 -10.803 1.00 0.00 H new ATOM 0 HA HIS A 38 1.578 -0.331 -11.272 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.139 -1.451 -9.059 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.634 -2.344 -9.250 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.898 -0.944 -9.189 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.426 1.165 -8.162 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.667 1.193 -8.045 1.00 0.00 H new ATOM 520 N THR A 39 4.025 -0.268 -11.876 1.00 0.00 N ATOM 521 CA THR A 39 5.346 -0.235 -12.491 1.00 0.00 C ATOM 522 C THR A 39 6.292 0.673 -11.714 1.00 0.00 C ATOM 523 O THR A 39 6.013 1.850 -11.484 1.00 0.00 O ATOM 524 CB THR A 39 5.274 0.247 -13.952 1.00 0.00 C ATOM 525 OG1 THR A 39 4.331 -0.545 -14.683 1.00 0.00 O ATOM 526 CG2 THR A 39 6.639 0.162 -14.618 1.00 0.00 C ATOM 0 H THR A 39 3.653 0.649 -11.626 1.00 0.00 H new ATOM 0 HA THR A 39 5.729 -1.255 -12.472 1.00 0.00 H new ATOM 0 HB THR A 39 4.951 1.288 -13.952 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.290 -0.231 -15.611 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.563 0.508 -15.649 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.348 0.789 -14.077 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.986 -0.871 -14.606 1.00 0.00 H new ATOM 534 N PRO A 40 7.440 0.117 -11.298 1.00 0.00 N ATOM 535 CA PRO A 40 7.783 -1.283 -11.565 1.00 0.00 C ATOM 536 C PRO A 40 6.912 -2.254 -10.775 1.00 0.00 C ATOM 537 O PRO A 40 6.390 -1.913 -9.713 1.00 0.00 O ATOM 538 CB PRO A 40 9.242 -1.384 -11.112 1.00 0.00 C ATOM 539 CG PRO A 40 9.398 -0.304 -10.097 1.00 0.00 C ATOM 540 CD PRO A 40 8.491 0.811 -10.536 1.00 0.00 C ATOM 0 HA PRO A 40 7.628 -1.548 -12.611 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.457 -2.363 -10.685 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.927 -1.244 -11.948 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.126 -0.660 -9.103 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.433 0.034 -10.042 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.079 1.352 -9.684 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.019 1.539 -11.152 1.00 0.00 H new ATOM 548 N HIS A 41 6.760 -3.467 -11.298 1.00 0.00 N ATOM 549 CA HIS A 41 5.953 -4.488 -10.640 1.00 0.00 C ATOM 550 C HIS A 41 6.278 -4.561 -9.151 1.00 0.00 C ATOM 551 O HIS A 41 7.437 -4.713 -8.767 1.00 0.00 O ATOM 552 CB HIS A 41 6.185 -5.851 -11.293 1.00 0.00 C ATOM 553 CG HIS A 41 5.869 -5.876 -12.757 1.00 0.00 C ATOM 554 ND1 HIS A 41 6.624 -6.572 -13.678 1.00 0.00 N ATOM 555 CD2 HIS A 41 4.873 -5.286 -13.458 1.00 0.00 C ATOM 556 CE1 HIS A 41 6.106 -6.408 -14.882 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.042 -5.632 -14.776 1.00 0.00 N ATOM 0 H HIS A 41 7.185 -3.766 -12.175 1.00 0.00 H new ATOM 0 HA HIS A 41 4.904 -4.215 -10.752 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.226 -6.141 -11.149 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.574 -6.597 -10.785 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.091 -4.660 -13.056 1.00 0.00 H new ATOM 0 HE1 HIS A 41 6.487 -6.836 -15.797 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.443 -5.338 -15.548 1.00 0.00 H new ATOM 565 N ILE A 42 5.247 -4.452 -8.320 1.00 0.00 N ATOM 566 CA ILE A 42 5.424 -4.506 -6.874 1.00 0.00 C ATOM 567 C ILE A 42 5.930 -5.876 -6.433 1.00 0.00 C ATOM 568 O ILE A 42 5.346 -6.904 -6.776 1.00 0.00 O ATOM 569 CB ILE A 42 4.110 -4.194 -6.134 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.599 -2.805 -6.520 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.313 -4.291 -4.629 1.00 0.00 C ATOM 572 CD1 ILE A 42 2.144 -2.578 -6.174 1.00 0.00 C ATOM 0 H ILE A 42 4.281 -4.326 -8.623 1.00 0.00 H new ATOM 0 HA ILE A 42 6.164 -3.748 -6.618 1.00 0.00 H new ATOM 0 HB ILE A 42 3.362 -4.930 -6.428 1.00 0.00 H new ATOM 0 HG12 ILE A 42 4.205 -2.051 -6.018 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.736 -2.661 -7.592 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.375 -4.068 -4.120 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.635 -5.299 -4.370 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.074 -3.575 -4.318 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.851 -1.573 -6.476 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.527 -3.309 -6.697 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.004 -2.689 -5.099 1.00 0.00 H new ATOM 584 N ASP A 43 7.017 -5.881 -5.670 1.00 0.00 N ATOM 585 CA ASP A 43 7.600 -7.124 -5.179 1.00 0.00 C ATOM 586 C ASP A 43 6.684 -7.787 -4.155 1.00 0.00 C ATOM 587 O ASP A 43 5.888 -7.119 -3.496 1.00 0.00 O ATOM 588 CB ASP A 43 8.972 -6.858 -4.557 1.00 0.00 C ATOM 589 CG ASP A 43 10.029 -6.547 -5.598 1.00 0.00 C ATOM 590 OD1 ASP A 43 10.061 -5.398 -6.086 1.00 0.00 O ATOM 591 OD2 ASP A 43 10.824 -7.453 -5.926 1.00 0.00 O ATOM 0 H ASP A 43 7.512 -5.038 -5.378 1.00 0.00 H new ATOM 0 HA ASP A 43 7.718 -7.800 -6.026 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.896 -6.023 -3.860 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.281 -7.729 -3.979 1.00 0.00 H new ATOM 596 N SER A 44 6.802 -9.105 -4.029 1.00 0.00 N ATOM 597 CA SER A 44 5.981 -9.859 -3.089 1.00 0.00 C ATOM 598 C SER A 44 6.319 -9.484 -1.649 1.00 0.00 C ATOM 599 O SER A 44 5.429 -9.251 -0.831 1.00 0.00 O ATOM 600 CB SER A 44 6.181 -11.362 -3.296 1.00 0.00 C ATOM 601 OG SER A 44 7.550 -11.714 -3.190 1.00 0.00 O ATOM 0 H SER A 44 7.458 -9.672 -4.566 1.00 0.00 H new ATOM 0 HA SER A 44 4.937 -9.609 -3.276 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.602 -11.914 -2.556 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.803 -11.651 -4.277 1.00 0.00 H new ATOM 0 HG SER A 44 7.651 -12.679 -3.324 1.00 0.00 H new ATOM 607 N SER A 45 7.612 -9.427 -1.347 1.00 0.00 N ATOM 608 CA SER A 45 8.069 -9.083 -0.006 1.00 0.00 C ATOM 609 C SER A 45 7.137 -8.064 0.642 1.00 0.00 C ATOM 610 O SER A 45 6.577 -8.308 1.711 1.00 0.00 O ATOM 611 CB SER A 45 9.494 -8.528 -0.056 1.00 0.00 C ATOM 612 OG SER A 45 10.046 -8.421 1.245 1.00 0.00 O ATOM 0 H SER A 45 8.362 -9.615 -2.013 1.00 0.00 H new ATOM 0 HA SER A 45 8.061 -9.991 0.597 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.120 -9.178 -0.667 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.490 -7.548 -0.534 1.00 0.00 H new ATOM 0 HG SER A 45 10.957 -8.066 1.185 1.00 0.00 H new ATOM 618 N VAL A 46 6.975 -6.919 -0.015 1.00 0.00 N ATOM 619 CA VAL A 46 6.110 -5.862 0.495 1.00 0.00 C ATOM 620 C VAL A 46 4.754 -6.416 0.918 1.00 0.00 C ATOM 621 O VAL A 46 4.276 -6.142 2.019 1.00 0.00 O ATOM 622 CB VAL A 46 5.894 -4.757 -0.557 1.00 0.00 C ATOM 623 CG1 VAL A 46 4.953 -3.688 -0.024 1.00 0.00 C ATOM 624 CG2 VAL A 46 7.226 -4.149 -0.970 1.00 0.00 C ATOM 0 H VAL A 46 7.431 -6.700 -0.901 1.00 0.00 H new ATOM 0 HA VAL A 46 6.612 -5.435 1.363 1.00 0.00 H new ATOM 0 HB VAL A 46 5.434 -5.203 -1.439 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.813 -2.916 -0.781 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.990 -4.138 0.218 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.380 -3.242 0.874 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.056 -3.370 -1.713 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.715 -3.717 -0.097 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.863 -4.924 -1.396 1.00 0.00 H new ATOM 634 N ILE A 47 4.140 -7.198 0.036 1.00 0.00 N ATOM 635 CA ILE A 47 2.840 -7.793 0.320 1.00 0.00 C ATOM 636 C ILE A 47 2.930 -8.790 1.470 1.00 0.00 C ATOM 637 O ILE A 47 2.235 -8.656 2.477 1.00 0.00 O ATOM 638 CB ILE A 47 2.265 -8.506 -0.919 1.00 0.00 C ATOM 639 CG1 ILE A 47 2.103 -7.516 -2.074 1.00 0.00 C ATOM 640 CG2 ILE A 47 0.933 -9.159 -0.583 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.798 -8.179 -3.399 1.00 0.00 C ATOM 0 H ILE A 47 4.522 -7.434 -0.880 1.00 0.00 H new ATOM 0 HA ILE A 47 2.175 -6.977 0.602 1.00 0.00 H new ATOM 0 HB ILE A 47 2.962 -9.285 -1.228 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.302 -6.817 -1.833 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.017 -6.931 -2.172 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.539 -9.659 -1.468 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.077 -9.890 0.213 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.227 -8.397 -0.252 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.696 -7.417 -4.172 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.610 -8.857 -3.662 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.868 -8.741 -3.319 1.00 0.00 H new ATOM 653 N ASP A 48 3.792 -9.789 1.313 1.00 0.00 N ATOM 654 CA ASP A 48 3.976 -10.808 2.339 1.00 0.00 C ATOM 655 C ASP A 48 3.844 -10.205 3.734 1.00 0.00 C ATOM 656 O ASP A 48 3.106 -10.718 4.576 1.00 0.00 O ATOM 657 CB ASP A 48 5.344 -11.475 2.186 1.00 0.00 C ATOM 658 CG ASP A 48 5.499 -12.691 3.079 1.00 0.00 C ATOM 659 OD1 ASP A 48 4.492 -13.396 3.302 1.00 0.00 O ATOM 660 OD2 ASP A 48 6.627 -12.937 3.554 1.00 0.00 O ATOM 0 H ASP A 48 4.374 -9.914 0.485 1.00 0.00 H new ATOM 0 HA ASP A 48 3.197 -11.560 2.213 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.486 -11.771 1.147 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.125 -10.753 2.422 1.00 0.00 H new ATOM 665 N SER A 49 4.564 -9.113 3.972 1.00 0.00 N ATOM 666 CA SER A 49 4.531 -8.443 5.266 1.00 0.00 C ATOM 667 C SER A 49 3.311 -7.533 5.376 1.00 0.00 C ATOM 668 O SER A 49 2.694 -7.180 4.370 1.00 0.00 O ATOM 669 CB SER A 49 5.809 -7.628 5.476 1.00 0.00 C ATOM 670 OG SER A 49 5.697 -6.343 4.889 1.00 0.00 O ATOM 0 H SER A 49 5.177 -8.674 3.285 1.00 0.00 H new ATOM 0 HA SER A 49 4.464 -9.207 6.041 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.009 -7.528 6.543 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.657 -8.157 5.041 1.00 0.00 H new ATOM 0 HG SER A 49 6.465 -5.794 5.154 1.00 0.00 H new ATOM 676 N ASP A 50 2.970 -7.156 6.603 1.00 0.00 N ATOM 677 CA ASP A 50 1.825 -6.286 6.845 1.00 0.00 C ATOM 678 C ASP A 50 2.257 -4.825 6.911 1.00 0.00 C ATOM 679 O ASP A 50 1.609 -4.005 7.561 1.00 0.00 O ATOM 680 CB ASP A 50 1.123 -6.682 8.145 1.00 0.00 C ATOM 681 CG ASP A 50 0.420 -8.022 8.039 1.00 0.00 C ATOM 682 OD1 ASP A 50 0.059 -8.414 6.910 1.00 0.00 O ATOM 683 OD2 ASP A 50 0.231 -8.678 9.085 1.00 0.00 O ATOM 0 H ASP A 50 3.470 -7.439 7.446 1.00 0.00 H new ATOM 0 HA ASP A 50 1.129 -6.403 6.014 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.855 -6.722 8.952 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.397 -5.914 8.411 1.00 0.00 H new ATOM 688 N GLU A 51 3.356 -4.507 6.234 1.00 0.00 N ATOM 689 CA GLU A 51 3.874 -3.144 6.218 1.00 0.00 C ATOM 690 C GLU A 51 3.135 -2.293 5.189 1.00 0.00 C ATOM 691 O GLU A 51 2.650 -2.802 4.178 1.00 0.00 O ATOM 692 CB GLU A 51 5.373 -3.149 5.909 1.00 0.00 C ATOM 693 CG GLU A 51 6.240 -3.484 7.111 1.00 0.00 C ATOM 694 CD GLU A 51 7.646 -3.896 6.720 1.00 0.00 C ATOM 695 OE1 GLU A 51 7.801 -4.547 5.665 1.00 0.00 O ATOM 696 OE2 GLU A 51 8.591 -3.568 7.467 1.00 0.00 O ATOM 0 H GLU A 51 3.904 -5.174 5.690 1.00 0.00 H new ATOM 0 HA GLU A 51 3.714 -2.710 7.205 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.570 -3.871 5.117 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.660 -2.170 5.526 1.00 0.00 H new ATOM 0 HG2 GLU A 51 6.290 -2.618 7.771 1.00 0.00 H new ATOM 0 HG3 GLU A 51 5.774 -4.290 7.677 1.00 0.00 H new ATOM 703 N LYS A 52 3.053 -0.994 5.455 1.00 0.00 N ATOM 704 CA LYS A 52 2.375 -0.070 4.554 1.00 0.00 C ATOM 705 C LYS A 52 3.171 0.120 3.267 1.00 0.00 C ATOM 706 O LYS A 52 4.402 0.121 3.283 1.00 0.00 O ATOM 707 CB LYS A 52 2.165 1.282 5.240 1.00 0.00 C ATOM 708 CG LYS A 52 3.453 2.055 5.467 1.00 0.00 C ATOM 709 CD LYS A 52 4.038 1.772 6.841 1.00 0.00 C ATOM 710 CE LYS A 52 5.041 2.839 7.250 1.00 0.00 C ATOM 711 NZ LYS A 52 5.706 2.510 8.541 1.00 0.00 N ATOM 0 H LYS A 52 3.448 -0.557 6.288 1.00 0.00 H new ATOM 0 HA LYS A 52 1.405 -0.497 4.300 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.490 1.887 4.634 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.674 1.121 6.200 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.179 1.788 4.699 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.260 3.123 5.365 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.235 1.725 7.577 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.524 0.797 6.837 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.795 2.946 6.470 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.534 3.800 7.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.382 3.262 8.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.989 2.432 9.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.212 1.606 8.450 1.00 0.00 H new ATOM 725 N TRP A 53 2.462 0.280 2.156 1.00 0.00 N ATOM 726 CA TRP A 53 3.104 0.471 0.860 1.00 0.00 C ATOM 727 C TRP A 53 2.543 1.698 0.151 1.00 0.00 C ATOM 728 O TRP A 53 1.391 2.079 0.364 1.00 0.00 O ATOM 729 CB TRP A 53 2.915 -0.770 -0.014 1.00 0.00 C ATOM 730 CG TRP A 53 3.205 -0.524 -1.464 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.384 -0.755 -2.114 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.301 0.001 -2.442 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.267 -0.405 -3.438 1.00 0.00 N ATOM 734 CE2 TRP A 53 2.998 0.061 -3.665 1.00 0.00 C ATOM 735 CE3 TRP A 53 0.970 0.424 -2.405 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.408 0.528 -4.836 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.385 0.888 -3.568 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.104 0.936 -4.770 1.00 0.00 C ATOM 0 H TRP A 53 1.442 0.281 2.126 1.00 0.00 H new ATOM 0 HA TRP A 53 4.169 0.628 1.029 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.566 -1.565 0.350 1.00 0.00 H new ATOM 0 HB3 TRP A 53 1.890 -1.126 0.089 1.00 0.00 H new ATOM 0 HD1 TRP A 53 5.277 -1.154 -1.655 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.005 -0.480 -4.138 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.408 0.389 -1.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.960 0.567 -5.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.643 1.219 -3.550 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.619 1.303 -5.662 1.00 0.00 H new ATOM 749 N LEU A 54 3.363 2.314 -0.694 1.00 0.00 N ATOM 750 CA LEU A 54 2.948 3.500 -1.436 1.00 0.00 C ATOM 751 C LEU A 54 3.122 3.291 -2.937 1.00 0.00 C ATOM 752 O LEU A 54 4.003 2.550 -3.374 1.00 0.00 O ATOM 753 CB LEU A 54 3.753 4.718 -0.982 1.00 0.00 C ATOM 754 CG LEU A 54 3.401 5.280 0.396 1.00 0.00 C ATOM 755 CD1 LEU A 54 1.974 5.808 0.408 1.00 0.00 C ATOM 756 CD2 LEU A 54 3.588 4.218 1.469 1.00 0.00 C ATOM 0 H LEU A 54 4.319 2.012 -0.882 1.00 0.00 H new ATOM 0 HA LEU A 54 1.892 3.675 -1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.810 4.451 -0.984 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.623 5.510 -1.719 1.00 0.00 H new ATOM 0 HG LEU A 54 4.075 6.109 0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 54 1.741 6.204 1.396 1.00 0.00 H new ATOM 0 HD12 LEU A 54 1.873 6.601 -0.333 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.284 4.998 0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 54 3.333 4.636 2.443 1.00 0.00 H new ATOM 0 HD22 LEU A 54 2.939 3.369 1.257 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.627 3.888 1.477 1.00 0.00 H new ATOM 768 N CYS A 55 2.277 3.951 -3.723 1.00 0.00 N ATOM 769 CA CYS A 55 2.338 3.841 -5.175 1.00 0.00 C ATOM 770 C CYS A 55 3.388 4.788 -5.749 1.00 0.00 C ATOM 771 O CYS A 55 3.806 5.740 -5.091 1.00 0.00 O ATOM 772 CB CYS A 55 0.970 4.146 -5.788 1.00 0.00 C ATOM 773 SG CYS A 55 0.480 5.897 -5.678 1.00 0.00 S ATOM 0 H CYS A 55 1.542 4.568 -3.378 1.00 0.00 H new ATOM 0 HA CYS A 55 2.621 2.819 -5.426 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.979 3.847 -6.836 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.216 3.537 -5.289 1.00 0.00 H new ATOM 0 HG CYS A 55 0.842 6.377 -4.525 1.00 0.00 H new ATOM 778 N ARG A 56 3.808 4.520 -6.981 1.00 0.00 N ATOM 779 CA ARG A 56 4.809 5.347 -7.644 1.00 0.00 C ATOM 780 C ARG A 56 4.526 6.829 -7.418 1.00 0.00 C ATOM 781 O ARG A 56 5.373 7.561 -6.906 1.00 0.00 O ATOM 782 CB ARG A 56 4.838 5.046 -9.144 1.00 0.00 C ATOM 783 CG ARG A 56 6.037 5.644 -9.862 1.00 0.00 C ATOM 784 CD ARG A 56 5.851 5.621 -11.371 1.00 0.00 C ATOM 785 NE ARG A 56 6.689 6.612 -12.040 1.00 0.00 N ATOM 786 CZ ARG A 56 6.435 7.089 -13.254 1.00 0.00 C ATOM 787 NH1 ARG A 56 5.373 6.668 -13.927 1.00 0.00 N ATOM 788 NH2 ARG A 56 7.245 7.990 -13.797 1.00 0.00 N ATOM 0 H ARG A 56 3.471 3.737 -7.540 1.00 0.00 H new ATOM 0 HA ARG A 56 5.782 5.110 -7.214 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.840 3.966 -9.289 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.925 5.427 -9.600 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.187 6.671 -9.528 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.936 5.088 -9.597 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.091 4.628 -11.751 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.805 5.810 -11.610 1.00 0.00 H new ATOM 0 HE ARG A 56 7.514 6.957 -11.549 1.00 0.00 H new ATOM 0 HH11 ARG A 56 4.748 5.976 -13.513 1.00 0.00 H new ATOM 0 HH12 ARG A 56 5.181 7.036 -14.859 1.00 0.00 H new ATOM 0 HH21 ARG A 56 8.063 8.316 -13.282 1.00 0.00 H new ATOM 0 HH22 ARG A 56 7.049 8.356 -14.729 1.00 0.00 H new ATOM 802 N GLN A 57 3.330 7.263 -7.803 1.00 0.00 N ATOM 803 CA GLN A 57 2.937 8.658 -7.643 1.00 0.00 C ATOM 804 C GLN A 57 3.350 9.187 -6.273 1.00 0.00 C ATOM 805 O GLN A 57 3.764 10.339 -6.140 1.00 0.00 O ATOM 806 CB GLN A 57 1.425 8.808 -7.825 1.00 0.00 C ATOM 807 CG GLN A 57 0.993 8.889 -9.280 1.00 0.00 C ATOM 808 CD GLN A 57 -0.513 8.949 -9.439 1.00 0.00 C ATOM 809 OE1 GLN A 57 -1.181 9.783 -8.827 1.00 0.00 O ATOM 810 NE2 GLN A 57 -1.057 8.063 -10.265 1.00 0.00 N ATOM 0 H GLN A 57 2.617 6.669 -8.227 1.00 0.00 H new ATOM 0 HA GLN A 57 3.448 9.243 -8.408 1.00 0.00 H new ATOM 0 HB2 GLN A 57 0.925 7.963 -7.353 1.00 0.00 H new ATOM 0 HB3 GLN A 57 1.092 9.706 -7.305 1.00 0.00 H new ATOM 0 HG2 GLN A 57 1.438 9.772 -9.739 1.00 0.00 H new ATOM 0 HG3 GLN A 57 1.377 8.022 -9.818 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -0.466 7.390 -10.752 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.066 8.056 -10.413 1.00 0.00 H new ATOM 819 N CYS A 58 3.235 8.338 -5.258 1.00 0.00 N ATOM 820 CA CYS A 58 3.596 8.719 -3.897 1.00 0.00 C ATOM 821 C CYS A 58 5.103 8.605 -3.682 1.00 0.00 C ATOM 822 O CYS A 58 5.774 9.591 -3.380 1.00 0.00 O ATOM 823 CB CYS A 58 2.857 7.840 -2.886 1.00 0.00 C ATOM 824 SG CYS A 58 1.054 8.094 -2.858 1.00 0.00 S ATOM 0 H CYS A 58 2.895 7.381 -5.352 1.00 0.00 H new ATOM 0 HA CYS A 58 3.303 9.758 -3.747 1.00 0.00 H new ATOM 0 HB2 CYS A 58 3.062 6.794 -3.112 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.256 8.035 -1.891 1.00 0.00 H new ATOM 0 HG CYS A 58 0.468 7.004 -2.460 1.00 0.00 H new ATOM 829 N VAL A 59 5.627 7.393 -3.840 1.00 0.00 N ATOM 830 CA VAL A 59 7.054 7.149 -3.665 1.00 0.00 C ATOM 831 C VAL A 59 7.884 8.242 -4.328 1.00 0.00 C ATOM 832 O VAL A 59 8.771 8.828 -3.706 1.00 0.00 O ATOM 833 CB VAL A 59 7.465 5.783 -4.245 1.00 0.00 C ATOM 834 CG1 VAL A 59 8.967 5.579 -4.117 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.706 4.661 -3.554 1.00 0.00 C ATOM 0 H VAL A 59 5.085 6.566 -4.089 1.00 0.00 H new ATOM 0 HA VAL A 59 7.246 7.152 -2.592 1.00 0.00 H new ATOM 0 HB VAL A 59 7.209 5.765 -5.304 1.00 0.00 H new ATOM 0 HG11 VAL A 59 9.239 4.609 -4.532 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.489 6.366 -4.662 1.00 0.00 H new ATOM 0 HG13 VAL A 59 9.251 5.616 -3.065 1.00 0.00 H new ATOM 0 HG21 VAL A 59 7.009 3.703 -3.976 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.929 4.674 -2.487 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.635 4.801 -3.703 1.00 0.00 H new