USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=21 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 40 CYS SG : rot 173:sc= -0.74 USER MOD Set 1.2: A 43 CYS SG : rot -42:sc= 0.289 USER MOD Set 1.3: A 55 HIS : no HE2:sc= 0.434 K(o=0.33,f=-1.5) USER MOD Set 1.4: A 58 CYS SG : rot -47:sc= 0.351 USER MOD Set 2.1: A 14 ASN : amide:sc=-0.000912 K(o=-0.00091,f=-0.7) USER MOD Set 2.2: A 39 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 13 CYS SG : rot 160:sc= -0.716 USER MOD Set 3.2: A 16 CYS SG : rot -59:sc= -0.524 USER MOD Set 3.3: A 28 HIS : no HE2:sc= -3.87 K(o=-5.2,f=-7.3!) USER MOD Set 3.4: A 32 CYS SG : rot 135:sc= -0.0695 USER MOD Set 3.5: A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl -176:sc= -1.18 (180deg=-1.18) USER MOD Single : A 12 THR OG1 : rot 177:sc= -1.89 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -148:sc= -0.635 (180deg=-2.81!) USER MOD Single : A 22 LYS NZ :NH3+ -156:sc= -0.0699 (180deg=-0.364) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 27 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0322) USER MOD Single : A 30 SER OG : rot -100:sc= 0.882 USER MOD Single : A 31 ASN : amide:sc= -0.0361 K(o=-0.036,f=-1.8!) USER MOD Single : A 34 ASN : amide:sc= -0.15 K(o=-0.15,f=-2.6!) USER MOD Single : A 37 CYS SG : rot 134:sc= -0.0111 USER MOD Single : A 45 LYS NZ :NH3+ -123:sc= 1.01 (180deg=-0.08) USER MOD Single : A 52 TYR OH : rot 180:sc= -0.0415 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 SER OG : rot 14:sc= 0.686 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N MET A 8 7.786 14.350 3.613 1.00 0.00 N ATOM 67 CA MET A 8 7.756 13.507 2.423 1.00 0.00 C ATOM 68 C MET A 8 6.416 12.789 2.300 1.00 0.00 C ATOM 69 O MET A 8 5.630 12.754 3.246 1.00 0.00 O ATOM 70 CB MET A 8 8.894 12.486 2.467 1.00 0.00 C ATOM 71 CG MET A 8 10.215 13.025 1.944 1.00 0.00 C ATOM 72 SD MET A 8 10.215 13.249 0.155 1.00 0.00 S ATOM 73 CE MET A 8 10.768 11.635 -0.388 1.00 0.00 C ATOM 0 HA MET A 8 7.886 14.147 1.550 1.00 0.00 H new ATOM 0 HB2 MET A 8 9.030 12.150 3.495 1.00 0.00 H new ATOM 0 HB3 MET A 8 8.610 11.612 1.881 1.00 0.00 H new ATOM 0 HG2 MET A 8 10.430 13.979 2.426 1.00 0.00 H new ATOM 0 HG3 MET A 8 11.017 12.341 2.220 1.00 0.00 H new ATOM 0 HE1 MET A 8 10.888 11.637 -1.471 1.00 0.00 H new ATOM 0 HE2 MET A 8 11.723 11.400 0.082 1.00 0.00 H new ATOM 0 HE3 MET A 8 10.030 10.884 -0.106 1.00 0.00 H new ATOM 83 N VAL A 9 6.162 12.217 1.127 1.00 0.00 N ATOM 84 CA VAL A 9 4.918 11.498 0.881 1.00 0.00 C ATOM 85 C VAL A 9 5.012 10.055 1.363 1.00 0.00 C ATOM 86 O VAL A 9 6.072 9.433 1.293 1.00 0.00 O ATOM 87 CB VAL A 9 4.553 11.505 -0.616 1.00 0.00 C ATOM 88 CG1 VAL A 9 3.284 10.703 -0.860 1.00 0.00 C ATOM 89 CG2 VAL A 9 4.396 12.932 -1.119 1.00 0.00 C ATOM 0 H VAL A 9 6.801 12.238 0.333 1.00 0.00 H new ATOM 0 HA VAL A 9 4.138 12.014 1.441 1.00 0.00 H new ATOM 0 HB VAL A 9 5.364 11.035 -1.172 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.042 10.719 -1.923 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.437 9.673 -0.538 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.462 11.141 -0.294 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.138 12.918 -2.178 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.604 13.430 -0.559 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.333 13.472 -0.981 1.00 0.00 H new ATOM 99 N PHE A 10 3.895 9.527 1.853 1.00 0.00 N ATOM 100 CA PHE A 10 3.850 8.156 2.348 1.00 0.00 C ATOM 101 C PHE A 10 2.751 7.361 1.649 1.00 0.00 C ATOM 102 O PHE A 10 1.964 7.912 0.880 1.00 0.00 O ATOM 103 CB PHE A 10 3.620 8.145 3.861 1.00 0.00 C ATOM 104 CG PHE A 10 4.753 8.744 4.644 1.00 0.00 C ATOM 105 CD1 PHE A 10 5.148 10.054 4.424 1.00 0.00 C ATOM 106 CD2 PHE A 10 5.423 7.998 5.600 1.00 0.00 C ATOM 107 CE1 PHE A 10 6.190 10.609 5.143 1.00 0.00 C ATOM 108 CE2 PHE A 10 6.466 8.548 6.322 1.00 0.00 C ATOM 109 CZ PHE A 10 6.850 9.854 6.092 1.00 0.00 C ATOM 0 H PHE A 10 3.009 10.028 1.918 1.00 0.00 H new ATOM 0 HA PHE A 10 4.809 7.686 2.130 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.705 8.693 4.085 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.465 7.117 4.189 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.636 10.648 3.682 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.127 6.976 5.783 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.487 11.631 4.963 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.980 7.956 7.065 1.00 0.00 H new ATOM 0 HZ PHE A 10 7.666 10.285 6.654 1.00 0.00 H new ATOM 119 N PHE A 11 2.705 6.061 1.923 1.00 0.00 N ATOM 120 CA PHE A 11 1.704 5.189 1.320 1.00 0.00 C ATOM 121 C PHE A 11 1.449 3.967 2.197 1.00 0.00 C ATOM 122 O PHE A 11 2.351 3.474 2.875 1.00 0.00 O ATOM 123 CB PHE A 11 2.156 4.745 -0.073 1.00 0.00 C ATOM 124 CG PHE A 11 2.440 5.889 -1.004 1.00 0.00 C ATOM 125 CD1 PHE A 11 1.435 6.421 -1.795 1.00 0.00 C ATOM 126 CD2 PHE A 11 3.712 6.432 -1.087 1.00 0.00 C ATOM 127 CE1 PHE A 11 1.694 7.474 -2.653 1.00 0.00 C ATOM 128 CE2 PHE A 11 3.977 7.484 -1.943 1.00 0.00 C ATOM 129 CZ PHE A 11 2.966 8.006 -2.726 1.00 0.00 C ATOM 0 H PHE A 11 3.349 5.589 2.558 1.00 0.00 H new ATOM 0 HA PHE A 11 0.775 5.751 1.231 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.053 4.134 0.023 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.385 4.113 -0.512 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.438 6.009 -1.741 1.00 0.00 H new ATOM 0 HD2 PHE A 11 4.506 6.028 -0.476 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.902 7.880 -3.265 1.00 0.00 H new ATOM 0 HE2 PHE A 11 4.973 7.897 -2.000 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.170 8.829 -3.395 1.00 0.00 H new ATOM 139 N THR A 12 0.211 3.482 2.181 1.00 0.00 N ATOM 140 CA THR A 12 -0.166 2.320 2.976 1.00 0.00 C ATOM 141 C THR A 12 -0.284 1.074 2.105 1.00 0.00 C ATOM 142 O THR A 12 -1.249 0.916 1.356 1.00 0.00 O ATOM 143 CB THR A 12 -1.501 2.549 3.709 1.00 0.00 C ATOM 144 OG1 THR A 12 -1.387 3.667 4.595 1.00 0.00 O ATOM 145 CG2 THR A 12 -1.906 1.311 4.495 1.00 0.00 C ATOM 0 H THR A 12 -0.548 3.877 1.625 1.00 0.00 H new ATOM 0 HA THR A 12 0.623 2.172 3.713 1.00 0.00 H new ATOM 0 HB THR A 12 -2.269 2.754 2.964 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.253 3.837 5.020 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.852 1.497 5.004 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.020 0.468 3.813 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.137 1.080 5.232 1.00 0.00 H new ATOM 153 N CYS A 13 0.702 0.190 2.208 1.00 0.00 N ATOM 154 CA CYS A 13 0.709 -1.044 1.431 1.00 0.00 C ATOM 155 C CYS A 13 -0.540 -1.872 1.714 1.00 0.00 C ATOM 156 O CYS A 13 -0.748 -2.337 2.834 1.00 0.00 O ATOM 157 CB CYS A 13 1.961 -1.864 1.747 1.00 0.00 C ATOM 158 SG CYS A 13 2.205 -3.300 0.654 1.00 0.00 S ATOM 0 H CYS A 13 1.508 0.305 2.823 1.00 0.00 H new ATOM 0 HA CYS A 13 0.715 -0.778 0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.834 -1.215 1.677 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.904 -2.212 2.778 1.00 0.00 H new ATOM 0 HG CYS A 13 3.452 -3.667 0.691 1.00 0.00 H new ATOM 163 N ASN A 14 -1.369 -2.053 0.691 1.00 0.00 N ATOM 164 CA ASN A 14 -2.598 -2.825 0.830 1.00 0.00 C ATOM 165 C ASN A 14 -2.346 -4.304 0.551 1.00 0.00 C ATOM 166 O ASN A 14 -3.284 -5.084 0.385 1.00 0.00 O ATOM 167 CB ASN A 14 -3.671 -2.291 -0.121 1.00 0.00 C ATOM 168 CG ASN A 14 -4.132 -0.896 0.252 1.00 0.00 C ATOM 169 OD1 ASN A 14 -4.218 -0.553 1.432 1.00 0.00 O ATOM 170 ND2 ASN A 14 -4.431 -0.082 -0.754 1.00 0.00 N ATOM 0 H ASN A 14 -1.212 -1.675 -0.243 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.948 -2.722 1.857 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.279 -2.281 -1.138 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.526 -2.967 -0.116 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.746 0.869 -0.564 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.345 -0.408 -1.717 1.00 0.00 H new ATOM 177 N ALA A 15 -1.073 -4.683 0.502 1.00 0.00 N ATOM 178 CA ALA A 15 -0.697 -6.068 0.246 1.00 0.00 C ATOM 179 C ALA A 15 -0.382 -6.800 1.546 1.00 0.00 C ATOM 180 O ALA A 15 -0.800 -7.941 1.745 1.00 0.00 O ATOM 181 CB ALA A 15 0.496 -6.125 -0.697 1.00 0.00 C ATOM 0 H ALA A 15 -0.285 -4.050 0.636 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.543 -6.568 -0.226 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.766 -7.165 -0.880 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.237 -5.646 -1.641 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.341 -5.604 -0.247 1.00 0.00 H new ATOM 187 N CYS A 16 0.358 -6.137 2.429 1.00 0.00 N ATOM 188 CA CYS A 16 0.730 -6.725 3.710 1.00 0.00 C ATOM 189 C CYS A 16 0.226 -5.870 4.868 1.00 0.00 C ATOM 190 O CYS A 16 -0.233 -6.390 5.884 1.00 0.00 O ATOM 191 CB CYS A 16 2.250 -6.882 3.800 1.00 0.00 C ATOM 192 SG CYS A 16 3.155 -5.304 3.894 1.00 0.00 S ATOM 0 H CYS A 16 0.712 -5.192 2.280 1.00 0.00 H new ATOM 0 HA CYS A 16 0.265 -7.708 3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.492 -7.480 4.679 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.599 -7.438 2.930 1.00 0.00 H new ATOM 0 HG CYS A 16 2.886 -4.586 2.844 1.00 0.00 H new ATOM 197 N GLY A 17 0.315 -4.553 4.707 1.00 0.00 N ATOM 198 CA GLY A 17 -0.136 -3.646 5.746 1.00 0.00 C ATOM 199 C GLY A 17 1.015 -3.035 6.521 1.00 0.00 C ATOM 200 O GLY A 17 1.165 -3.281 7.718 1.00 0.00 O ATOM 0 H GLY A 17 0.692 -4.098 3.875 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.731 -2.850 5.297 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.789 -4.182 6.434 1.00 0.00 H new ATOM 204 N GLU A 18 1.830 -2.238 5.838 1.00 0.00 N ATOM 205 CA GLU A 18 2.974 -1.592 6.471 1.00 0.00 C ATOM 206 C GLU A 18 3.221 -0.211 5.871 1.00 0.00 C ATOM 207 O GLU A 18 2.922 0.032 4.701 1.00 0.00 O ATOM 208 CB GLU A 18 4.226 -2.458 6.316 1.00 0.00 C ATOM 209 CG GLU A 18 4.303 -3.601 7.315 1.00 0.00 C ATOM 210 CD GLU A 18 4.884 -3.173 8.648 1.00 0.00 C ATOM 211 OE1 GLU A 18 5.665 -2.199 8.670 1.00 0.00 O ATOM 212 OE2 GLU A 18 4.559 -3.814 9.670 1.00 0.00 O ATOM 0 H GLU A 18 1.720 -2.024 4.847 1.00 0.00 H new ATOM 0 HA GLU A 18 2.751 -1.473 7.531 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.252 -2.867 5.306 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.109 -1.829 6.428 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.304 -4.009 7.472 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.913 -4.403 6.898 1.00 0.00 H new ATOM 219 N SER A 19 3.767 0.690 6.680 1.00 0.00 N ATOM 220 CA SER A 19 4.050 2.049 6.231 1.00 0.00 C ATOM 221 C SER A 19 5.309 2.085 5.369 1.00 0.00 C ATOM 222 O SER A 19 6.333 1.499 5.720 1.00 0.00 O ATOM 223 CB SER A 19 4.215 2.981 7.433 1.00 0.00 C ATOM 224 OG SER A 19 5.194 2.489 8.330 1.00 0.00 O ATOM 0 H SER A 19 4.023 0.504 7.650 1.00 0.00 H new ATOM 0 HA SER A 19 3.208 2.389 5.628 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.499 3.976 7.089 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.261 3.083 7.951 1.00 0.00 H new ATOM 0 HG SER A 19 5.281 3.104 9.088 1.00 0.00 H new ATOM 230 N VAL A 20 5.223 2.777 4.237 1.00 0.00 N ATOM 231 CA VAL A 20 6.354 2.892 3.324 1.00 0.00 C ATOM 232 C VAL A 20 6.420 4.282 2.703 1.00 0.00 C ATOM 233 O VAL A 20 5.450 4.757 2.111 1.00 0.00 O ATOM 234 CB VAL A 20 6.276 1.842 2.200 1.00 0.00 C ATOM 235 CG1 VAL A 20 7.310 2.135 1.123 1.00 0.00 C ATOM 236 CG2 VAL A 20 6.462 0.442 2.764 1.00 0.00 C ATOM 0 H VAL A 20 4.382 3.266 3.931 1.00 0.00 H new ATOM 0 HA VAL A 20 7.255 2.718 3.912 1.00 0.00 H new ATOM 0 HB VAL A 20 5.287 1.896 1.744 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.240 1.383 0.337 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.124 3.122 0.699 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.308 2.111 1.561 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.404 -0.287 1.955 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.436 0.371 3.247 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.679 0.237 3.494 1.00 0.00 H new ATOM 246 N LYS A 21 7.571 4.932 2.842 1.00 0.00 N ATOM 247 CA LYS A 21 7.766 6.269 2.293 1.00 0.00 C ATOM 248 C LYS A 21 7.766 6.236 0.768 1.00 0.00 C ATOM 249 O LYS A 21 7.733 5.167 0.159 1.00 0.00 O ATOM 250 CB LYS A 21 9.081 6.864 2.801 1.00 0.00 C ATOM 251 CG LYS A 21 9.007 7.373 4.230 1.00 0.00 C ATOM 252 CD LYS A 21 10.156 8.316 4.546 1.00 0.00 C ATOM 253 CE LYS A 21 9.847 9.738 4.105 1.00 0.00 C ATOM 254 NZ LYS A 21 11.084 10.554 3.959 1.00 0.00 N ATOM 0 H LYS A 21 8.383 4.554 3.330 1.00 0.00 H new ATOM 0 HA LYS A 21 6.938 6.896 2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.862 6.107 2.734 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.375 7.685 2.147 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.059 7.888 4.385 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.028 6.529 4.919 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.356 8.302 5.617 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.061 7.968 4.048 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.312 9.716 3.155 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.185 10.208 4.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.876 11.545 4.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.817 10.192 4.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.424 10.496 2.978 1.00 0.00 H new ATOM 268 N LYS A 22 7.804 7.415 0.155 1.00 0.00 N ATOM 269 CA LYS A 22 7.811 7.522 -1.299 1.00 0.00 C ATOM 270 C LYS A 22 9.053 6.859 -1.887 1.00 0.00 C ATOM 271 O LYS A 22 8.953 6.012 -2.775 1.00 0.00 O ATOM 272 CB LYS A 22 7.756 8.992 -1.722 1.00 0.00 C ATOM 273 CG LYS A 22 7.342 9.192 -3.170 1.00 0.00 C ATOM 274 CD LYS A 22 7.273 10.666 -3.532 1.00 0.00 C ATOM 275 CE LYS A 22 7.584 10.895 -5.003 1.00 0.00 C ATOM 276 NZ LYS A 22 9.007 10.591 -5.323 1.00 0.00 N ATOM 0 H LYS A 22 7.830 8.310 0.643 1.00 0.00 H new ATOM 0 HA LYS A 22 6.930 7.007 -1.681 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.056 9.522 -1.076 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.736 9.443 -1.567 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.053 8.688 -3.825 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.370 8.729 -3.339 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.279 11.051 -3.305 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.979 11.226 -2.919 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.933 10.269 -5.614 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.366 11.931 -5.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.291 11.117 -6.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.610 10.873 -4.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.114 9.571 -5.495 1.00 0.00 H new ATOM 290 N ILE A 23 10.220 7.250 -1.386 1.00 0.00 N ATOM 291 CA ILE A 23 11.479 6.691 -1.861 1.00 0.00 C ATOM 292 C ILE A 23 11.680 5.270 -1.344 1.00 0.00 C ATOM 293 O ILE A 23 12.511 4.524 -1.860 1.00 0.00 O ATOM 294 CB ILE A 23 12.678 7.557 -1.430 1.00 0.00 C ATOM 295 CG1 ILE A 23 13.195 7.105 -0.063 1.00 0.00 C ATOM 296 CG2 ILE A 23 12.284 9.026 -1.395 1.00 0.00 C ATOM 297 CD1 ILE A 23 12.185 7.273 1.051 1.00 0.00 C ATOM 0 H ILE A 23 10.319 7.951 -0.652 1.00 0.00 H new ATOM 0 HA ILE A 23 11.426 6.675 -2.950 1.00 0.00 H new ATOM 0 HB ILE A 23 13.479 7.433 -2.159 1.00 0.00 H new ATOM 0 HG12 ILE A 23 13.487 6.057 -0.123 1.00 0.00 H new ATOM 0 HG13 ILE A 23 14.093 7.672 0.183 1.00 0.00 H new ATOM 0 HG21 ILE A 23 13.141 9.625 -1.089 1.00 0.00 H new ATOM 0 HG22 ILE A 23 11.958 9.339 -2.387 1.00 0.00 H new ATOM 0 HG23 ILE A 23 11.470 9.168 -0.684 1.00 0.00 H new ATOM 0 HD11 ILE A 23 12.620 6.932 1.991 1.00 0.00 H new ATOM 0 HD12 ILE A 23 11.911 8.324 1.138 1.00 0.00 H new ATOM 0 HD13 ILE A 23 11.296 6.683 0.828 1.00 0.00 H new ATOM 309 N GLN A 24 10.913 4.905 -0.322 1.00 0.00 N ATOM 310 CA GLN A 24 11.006 3.573 0.264 1.00 0.00 C ATOM 311 C GLN A 24 10.401 2.525 -0.664 1.00 0.00 C ATOM 312 O GLN A 24 10.849 1.379 -0.700 1.00 0.00 O ATOM 313 CB GLN A 24 10.299 3.539 1.620 1.00 0.00 C ATOM 314 CG GLN A 24 11.201 3.912 2.786 1.00 0.00 C ATOM 315 CD GLN A 24 12.031 2.744 3.279 1.00 0.00 C ATOM 316 OE1 GLN A 24 11.495 1.743 3.755 1.00 0.00 O ATOM 317 NE2 GLN A 24 13.349 2.864 3.167 1.00 0.00 N ATOM 0 H GLN A 24 10.221 5.512 0.117 1.00 0.00 H new ATOM 0 HA GLN A 24 12.061 3.340 0.406 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.450 4.222 1.595 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.898 2.539 1.787 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.865 4.722 2.482 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.591 4.291 3.606 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.752 3.711 2.766 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.958 2.109 3.482 1.00 0.00 H new ATOM 326 N VAL A 25 9.380 2.926 -1.415 1.00 0.00 N ATOM 327 CA VAL A 25 8.713 2.022 -2.344 1.00 0.00 C ATOM 328 C VAL A 25 9.709 1.069 -2.993 1.00 0.00 C ATOM 329 O VAL A 25 9.714 -0.128 -2.707 1.00 0.00 O ATOM 330 CB VAL A 25 7.970 2.800 -3.447 1.00 0.00 C ATOM 331 CG1 VAL A 25 7.504 1.855 -4.545 1.00 0.00 C ATOM 332 CG2 VAL A 25 6.796 3.567 -2.859 1.00 0.00 C ATOM 0 H VAL A 25 8.997 3.871 -1.398 1.00 0.00 H new ATOM 0 HA VAL A 25 7.990 1.448 -1.764 1.00 0.00 H new ATOM 0 HB VAL A 25 8.660 3.519 -3.888 1.00 0.00 H new ATOM 0 HG11 VAL A 25 6.981 2.422 -5.315 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.367 1.355 -4.985 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.830 1.110 -4.122 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.283 4.111 -3.652 1.00 0.00 H new ATOM 0 HG22 VAL A 25 6.103 2.868 -2.391 1.00 0.00 H new ATOM 0 HG23 VAL A 25 7.160 4.273 -2.112 1.00 0.00 H new ATOM 342 N GLU A 26 10.552 1.608 -3.869 1.00 0.00 N ATOM 343 CA GLU A 26 11.554 0.803 -4.559 1.00 0.00 C ATOM 344 C GLU A 26 12.071 -0.313 -3.656 1.00 0.00 C ATOM 345 O GLU A 26 12.120 -1.477 -4.055 1.00 0.00 O ATOM 346 CB GLU A 26 12.718 1.683 -5.019 1.00 0.00 C ATOM 347 CG GLU A 26 13.418 1.164 -6.264 1.00 0.00 C ATOM 348 CD GLU A 26 14.065 2.271 -7.073 1.00 0.00 C ATOM 349 OE1 GLU A 26 14.970 2.945 -6.538 1.00 0.00 O ATOM 350 OE2 GLU A 26 13.667 2.464 -8.241 1.00 0.00 O ATOM 0 H GLU A 26 10.561 2.597 -4.117 1.00 0.00 H new ATOM 0 HA GLU A 26 11.083 0.351 -5.432 1.00 0.00 H new ATOM 0 HB2 GLU A 26 12.347 2.689 -5.214 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.444 1.762 -4.210 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.179 0.439 -5.973 1.00 0.00 H new ATOM 0 HG3 GLU A 26 12.697 0.636 -6.888 1.00 0.00 H new ATOM 357 N LYS A 27 12.457 0.050 -2.438 1.00 0.00 N ATOM 358 CA LYS A 27 12.970 -0.919 -1.477 1.00 0.00 C ATOM 359 C LYS A 27 11.898 -1.939 -1.107 1.00 0.00 C ATOM 360 O LYS A 27 12.086 -3.143 -1.280 1.00 0.00 O ATOM 361 CB LYS A 27 13.466 -0.205 -0.217 1.00 0.00 C ATOM 362 CG LYS A 27 14.598 -0.932 0.488 1.00 0.00 C ATOM 363 CD LYS A 27 15.952 -0.545 -0.084 1.00 0.00 C ATOM 364 CE LYS A 27 16.460 0.755 0.518 1.00 0.00 C ATOM 365 NZ LYS A 27 16.981 0.561 1.900 1.00 0.00 N ATOM 0 H LYS A 27 12.424 1.009 -2.093 1.00 0.00 H new ATOM 0 HA LYS A 27 13.804 -1.446 -1.941 1.00 0.00 H new ATOM 0 HB2 LYS A 27 13.800 0.797 -0.485 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.633 -0.088 0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 27 14.572 -0.701 1.553 1.00 0.00 H new ATOM 0 HG3 LYS A 27 14.456 -2.008 0.392 1.00 0.00 H new ATOM 0 HD2 LYS A 27 16.671 -1.342 0.109 1.00 0.00 H new ATOM 0 HD3 LYS A 27 15.875 -0.440 -1.166 1.00 0.00 H new ATOM 0 HE2 LYS A 27 17.249 1.164 -0.113 1.00 0.00 H new ATOM 0 HE3 LYS A 27 15.653 1.488 0.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 17.440 1.436 2.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 16.194 0.326 2.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 17.673 -0.215 1.904 1.00 0.00 H new ATOM 379 N HIS A 28 10.772 -1.449 -0.597 1.00 0.00 N ATOM 380 CA HIS A 28 9.669 -2.318 -0.204 1.00 0.00 C ATOM 381 C HIS A 28 9.300 -3.272 -1.336 1.00 0.00 C ATOM 382 O HIS A 28 9.361 -4.491 -1.179 1.00 0.00 O ATOM 383 CB HIS A 28 8.451 -1.484 0.193 1.00 0.00 C ATOM 384 CG HIS A 28 7.374 -2.278 0.866 1.00 0.00 C ATOM 385 ND1 HIS A 28 7.300 -2.438 2.234 1.00 0.00 N ATOM 386 CD2 HIS A 28 6.323 -2.958 0.352 1.00 0.00 C ATOM 387 CE1 HIS A 28 6.251 -3.184 2.531 1.00 0.00 C ATOM 388 NE2 HIS A 28 5.641 -3.512 1.407 1.00 0.00 N ATOM 0 H HIS A 28 10.600 -0.455 -0.446 1.00 0.00 H new ATOM 0 HA HIS A 28 9.991 -2.907 0.654 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.771 -0.683 0.860 1.00 0.00 H new ATOM 0 HB3 HIS A 28 8.039 -1.011 -0.698 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.953 -2.042 2.910 1.00 0.00 H new ATOM 0 HD2 HIS A 28 6.068 -3.048 -0.694 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.944 -3.476 3.525 1.00 0.00 H new ATOM 396 N VAL A 29 8.915 -2.708 -2.477 1.00 0.00 N ATOM 397 CA VAL A 29 8.535 -3.508 -3.635 1.00 0.00 C ATOM 398 C VAL A 29 9.402 -4.757 -3.748 1.00 0.00 C ATOM 399 O VAL A 29 8.892 -5.875 -3.822 1.00 0.00 O ATOM 400 CB VAL A 29 8.651 -2.697 -4.939 1.00 0.00 C ATOM 401 CG1 VAL A 29 8.100 -3.493 -6.113 1.00 0.00 C ATOM 402 CG2 VAL A 29 7.931 -1.365 -4.803 1.00 0.00 C ATOM 0 H VAL A 29 8.858 -1.700 -2.624 1.00 0.00 H new ATOM 0 HA VAL A 29 7.496 -3.802 -3.490 1.00 0.00 H new ATOM 0 HB VAL A 29 9.705 -2.496 -5.130 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.190 -2.904 -7.026 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.664 -4.419 -6.221 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.050 -3.726 -5.934 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.023 -0.805 -5.734 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.877 -1.541 -4.588 1.00 0.00 H new ATOM 0 HG23 VAL A 29 8.376 -0.792 -3.989 1.00 0.00 H new ATOM 412 N SER A 30 10.717 -4.560 -3.759 1.00 0.00 N ATOM 413 CA SER A 30 11.656 -5.670 -3.866 1.00 0.00 C ATOM 414 C SER A 30 11.279 -6.795 -2.905 1.00 0.00 C ATOM 415 O SER A 30 11.234 -7.963 -3.287 1.00 0.00 O ATOM 416 CB SER A 30 13.079 -5.192 -3.575 1.00 0.00 C ATOM 417 OG SER A 30 13.303 -5.073 -2.181 1.00 0.00 O ATOM 0 H SER A 30 11.156 -3.641 -3.695 1.00 0.00 H new ATOM 0 HA SER A 30 11.611 -6.055 -4.885 1.00 0.00 H new ATOM 0 HB2 SER A 30 13.796 -5.893 -4.003 1.00 0.00 H new ATOM 0 HB3 SER A 30 13.248 -4.229 -4.057 1.00 0.00 H new ATOM 0 HG SER A 30 13.220 -4.133 -1.915 1.00 0.00 H new ATOM 423 N ASN A 31 11.010 -6.431 -1.655 1.00 0.00 N ATOM 424 CA ASN A 31 10.637 -7.408 -0.639 1.00 0.00 C ATOM 425 C ASN A 31 9.190 -7.856 -0.819 1.00 0.00 C ATOM 426 O ASN A 31 8.916 -9.039 -1.026 1.00 0.00 O ATOM 427 CB ASN A 31 10.830 -6.818 0.760 1.00 0.00 C ATOM 428 CG ASN A 31 11.081 -7.885 1.808 1.00 0.00 C ATOM 429 OD1 ASN A 31 11.126 -9.076 1.499 1.00 0.00 O ATOM 430 ND2 ASN A 31 11.246 -7.461 3.056 1.00 0.00 N ATOM 0 H ASN A 31 11.043 -5.467 -1.322 1.00 0.00 H new ATOM 0 HA ASN A 31 11.284 -8.278 -0.752 1.00 0.00 H new ATOM 0 HB2 ASN A 31 11.669 -6.122 0.745 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.945 -6.244 1.035 1.00 0.00 H new ATOM 0 HD21 ASN A 31 11.418 -8.133 3.804 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.201 -6.464 3.266 1.00 0.00 H new ATOM 437 N CYS A 32 8.267 -6.904 -0.740 1.00 0.00 N ATOM 438 CA CYS A 32 6.848 -7.199 -0.895 1.00 0.00 C ATOM 439 C CYS A 32 6.493 -7.410 -2.364 1.00 0.00 C ATOM 440 O CYS A 32 6.397 -6.453 -3.133 1.00 0.00 O ATOM 441 CB CYS A 32 6.003 -6.064 -0.312 1.00 0.00 C ATOM 442 SG CYS A 32 4.384 -6.596 0.329 1.00 0.00 S ATOM 0 H CYS A 32 8.477 -5.920 -0.569 1.00 0.00 H new ATOM 0 HA CYS A 32 6.632 -8.119 -0.352 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.561 -5.586 0.493 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.846 -5.309 -1.083 1.00 0.00 H new ATOM 0 HG CYS A 32 4.175 -6.047 1.489 1.00 0.00 H new ATOM 447 N ARG A 33 6.299 -8.668 -2.745 1.00 0.00 N ATOM 448 CA ARG A 33 5.956 -9.005 -4.122 1.00 0.00 C ATOM 449 C ARG A 33 4.484 -8.715 -4.401 1.00 0.00 C ATOM 450 O ARG A 33 4.121 -8.303 -5.502 1.00 0.00 O ATOM 451 CB ARG A 33 6.258 -10.478 -4.399 1.00 0.00 C ATOM 452 CG ARG A 33 7.720 -10.751 -4.716 1.00 0.00 C ATOM 453 CD ARG A 33 8.010 -10.579 -6.198 1.00 0.00 C ATOM 454 NE ARG A 33 8.407 -9.212 -6.523 1.00 0.00 N ATOM 455 CZ ARG A 33 9.616 -8.719 -6.277 1.00 0.00 C ATOM 456 NH1 ARG A 33 10.541 -9.478 -5.706 1.00 0.00 N ATOM 457 NH2 ARG A 33 9.901 -7.465 -6.602 1.00 0.00 N ATOM 0 H ARG A 33 6.373 -9.471 -2.120 1.00 0.00 H new ATOM 0 HA ARG A 33 6.563 -8.387 -4.784 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.967 -11.069 -3.531 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.645 -10.815 -5.235 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.351 -10.074 -4.140 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.977 -11.765 -4.409 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.802 -11.267 -6.495 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.124 -10.846 -6.774 1.00 0.00 H new ATOM 0 HE ARG A 33 7.718 -8.602 -6.963 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.325 -10.443 -5.455 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.468 -9.097 -5.518 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.192 -6.878 -7.041 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.829 -7.088 -6.413 1.00 0.00 H new ATOM 471 N ASN A 34 3.642 -8.934 -3.397 1.00 0.00 N ATOM 472 CA ASN A 34 2.209 -8.698 -3.535 1.00 0.00 C ATOM 473 C ASN A 34 1.913 -7.206 -3.655 1.00 0.00 C ATOM 474 O ASN A 34 0.840 -6.811 -4.112 1.00 0.00 O ATOM 475 CB ASN A 34 1.457 -9.284 -2.338 1.00 0.00 C ATOM 476 CG ASN A 34 1.570 -10.795 -2.268 1.00 0.00 C ATOM 477 OD1 ASN A 34 2.454 -11.392 -2.882 1.00 0.00 O ATOM 478 ND2 ASN A 34 0.671 -11.421 -1.517 1.00 0.00 N ATOM 0 H ASN A 34 3.927 -9.275 -2.479 1.00 0.00 H new ATOM 0 HA ASN A 34 1.870 -9.192 -4.446 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.849 -8.850 -1.418 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.406 -9.003 -2.400 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.696 -12.437 -1.432 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.045 -10.886 -1.025 1.00 0.00 H new ATOM 485 N CYS A 35 2.871 -6.384 -3.243 1.00 0.00 N ATOM 486 CA CYS A 35 2.714 -4.935 -3.304 1.00 0.00 C ATOM 487 C CYS A 35 2.547 -4.466 -4.745 1.00 0.00 C ATOM 488 O CYS A 35 3.509 -4.433 -5.512 1.00 0.00 O ATOM 489 CB CYS A 35 3.919 -4.243 -2.666 1.00 0.00 C ATOM 490 SG CYS A 35 3.888 -2.439 -2.794 1.00 0.00 S ATOM 0 H CYS A 35 3.765 -6.696 -2.863 1.00 0.00 H new ATOM 0 HA CYS A 35 1.815 -4.668 -2.748 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.969 -4.521 -1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.829 -4.614 -3.137 1.00 0.00 H new ATOM 0 HG CYS A 35 4.947 -1.945 -2.224 1.00 0.00 H new ATOM 496 N GLU A 36 1.319 -4.107 -5.108 1.00 0.00 N ATOM 497 CA GLU A 36 1.027 -3.643 -6.459 1.00 0.00 C ATOM 498 C GLU A 36 0.450 -2.231 -6.436 1.00 0.00 C ATOM 499 O GLU A 36 0.845 -1.375 -7.228 1.00 0.00 O ATOM 500 CB GLU A 36 0.048 -4.596 -7.148 1.00 0.00 C ATOM 501 CG GLU A 36 0.700 -5.864 -7.673 1.00 0.00 C ATOM 502 CD GLU A 36 -0.304 -6.969 -7.938 1.00 0.00 C ATOM 503 OE1 GLU A 36 -1.452 -6.650 -8.314 1.00 0.00 O ATOM 504 OE2 GLU A 36 0.057 -8.152 -7.768 1.00 0.00 O ATOM 0 H GLU A 36 0.511 -4.129 -4.485 1.00 0.00 H new ATOM 0 HA GLU A 36 1.961 -3.625 -7.020 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.739 -4.867 -6.444 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.431 -4.074 -7.976 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.237 -5.637 -8.594 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.438 -6.214 -6.952 1.00 0.00 H new ATOM 511 N CYS A 37 -0.487 -1.996 -5.524 1.00 0.00 N ATOM 512 CA CYS A 37 -1.121 -0.688 -5.398 1.00 0.00 C ATOM 513 C CYS A 37 -0.689 0.004 -4.110 1.00 0.00 C ATOM 514 O CYS A 37 -0.443 -0.649 -3.094 1.00 0.00 O ATOM 515 CB CYS A 37 -2.643 -0.831 -5.429 1.00 0.00 C ATOM 516 SG CYS A 37 -3.534 0.740 -5.347 1.00 0.00 S ATOM 0 H CYS A 37 -0.825 -2.694 -4.861 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.804 -0.075 -6.242 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.930 -1.352 -6.343 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.955 -1.458 -4.594 1.00 0.00 H new ATOM 0 HG CYS A 37 -4.479 0.750 -6.239 1.00 0.00 H new ATOM 522 N LEU A 38 -0.595 1.328 -4.158 1.00 0.00 N ATOM 523 CA LEU A 38 -0.191 2.109 -2.995 1.00 0.00 C ATOM 524 C LEU A 38 -1.140 3.282 -2.770 1.00 0.00 C ATOM 525 O LEU A 38 -1.207 4.204 -3.583 1.00 0.00 O ATOM 526 CB LEU A 38 1.240 2.623 -3.173 1.00 0.00 C ATOM 527 CG LEU A 38 2.354 1.618 -2.881 1.00 0.00 C ATOM 528 CD1 LEU A 38 3.669 2.090 -3.481 1.00 0.00 C ATOM 529 CD2 LEU A 38 2.498 1.402 -1.381 1.00 0.00 C ATOM 0 H LEU A 38 -0.793 1.883 -4.990 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.232 1.460 -2.120 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.354 2.974 -4.199 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.378 3.487 -2.523 1.00 0.00 H new ATOM 0 HG LEU A 38 2.088 0.666 -3.341 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.450 1.362 -3.263 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.560 2.193 -4.561 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.940 3.054 -3.050 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.296 0.684 -1.192 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.741 2.349 -0.899 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.561 1.019 -0.977 1.00 0.00 H new ATOM 541 N SER A 39 -1.870 3.241 -1.660 1.00 0.00 N ATOM 542 CA SER A 39 -2.816 4.300 -1.328 1.00 0.00 C ATOM 543 C SER A 39 -2.179 5.326 -0.397 1.00 0.00 C ATOM 544 O SER A 39 -2.037 5.089 0.803 1.00 0.00 O ATOM 545 CB SER A 39 -4.067 3.709 -0.675 1.00 0.00 C ATOM 546 OG SER A 39 -4.995 3.272 -1.653 1.00 0.00 O ATOM 0 H SER A 39 -1.825 2.486 -0.976 1.00 0.00 H new ATOM 0 HA SER A 39 -3.100 4.802 -2.253 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.786 2.872 -0.036 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.534 4.457 -0.034 1.00 0.00 H new ATOM 0 HG SER A 39 -5.785 2.897 -1.210 1.00 0.00 H new ATOM 552 N CYS A 40 -1.796 6.468 -0.958 1.00 0.00 N ATOM 553 CA CYS A 40 -1.173 7.532 -0.180 1.00 0.00 C ATOM 554 C CYS A 40 -2.002 7.857 1.059 1.00 0.00 C ATOM 555 O CYS A 40 -3.232 7.798 1.029 1.00 0.00 O ATOM 556 CB CYS A 40 -1.005 8.788 -1.037 1.00 0.00 C ATOM 557 SG CYS A 40 -0.618 10.292 -0.085 1.00 0.00 S ATOM 0 H CYS A 40 -1.906 6.680 -1.950 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.191 7.185 0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.210 8.616 -1.763 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.922 8.955 -1.602 1.00 0.00 H new ATOM 0 HG CYS A 40 -0.352 11.267 -0.903 1.00 0.00 H new ATOM 562 N ILE A 41 -1.321 8.199 2.147 1.00 0.00 N ATOM 563 CA ILE A 41 -1.994 8.534 3.396 1.00 0.00 C ATOM 564 C ILE A 41 -2.010 10.041 3.625 1.00 0.00 C ATOM 565 O ILE A 41 -2.874 10.564 4.329 1.00 0.00 O ATOM 566 CB ILE A 41 -1.319 7.851 4.600 1.00 0.00 C ATOM 567 CG1 ILE A 41 0.189 8.110 4.583 1.00 0.00 C ATOM 568 CG2 ILE A 41 -1.605 6.356 4.590 1.00 0.00 C ATOM 569 CD1 ILE A 41 0.922 7.488 5.750 1.00 0.00 C ATOM 0 H ILE A 41 -0.303 8.251 2.189 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.018 8.171 3.309 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.731 8.274 5.516 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.606 7.721 3.654 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.365 9.186 4.586 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.121 5.887 5.447 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.681 6.191 4.646 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.218 5.918 3.670 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.986 7.712 5.673 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.532 7.895 6.683 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.777 6.408 5.737 1.00 0.00 H new ATOM 581 N ASP A 42 -1.050 10.735 3.024 1.00 0.00 N ATOM 582 CA ASP A 42 -0.955 12.184 3.159 1.00 0.00 C ATOM 583 C ASP A 42 -2.263 12.855 2.751 1.00 0.00 C ATOM 584 O ASP A 42 -2.728 13.785 3.411 1.00 0.00 O ATOM 585 CB ASP A 42 0.196 12.723 2.307 1.00 0.00 C ATOM 586 CG ASP A 42 1.548 12.226 2.780 1.00 0.00 C ATOM 587 OD1 ASP A 42 1.612 11.101 3.318 1.00 0.00 O ATOM 588 OD2 ASP A 42 2.542 12.962 2.611 1.00 0.00 O ATOM 0 H ASP A 42 -0.326 10.318 2.439 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.760 12.414 4.207 1.00 0.00 H new ATOM 0 HB2 ASP A 42 0.046 12.426 1.269 1.00 0.00 H new ATOM 0 HB3 ASP A 42 0.184 13.813 2.332 1.00 0.00 H new ATOM 593 N CYS A 43 -2.852 12.378 1.660 1.00 0.00 N ATOM 594 CA CYS A 43 -4.105 12.931 1.162 1.00 0.00 C ATOM 595 C CYS A 43 -5.181 11.853 1.080 1.00 0.00 C ATOM 596 O CYS A 43 -6.305 12.044 1.544 1.00 0.00 O ATOM 597 CB CYS A 43 -3.897 13.565 -0.214 1.00 0.00 C ATOM 598 SG CYS A 43 -3.253 12.416 -1.472 1.00 0.00 S ATOM 0 H CYS A 43 -2.481 11.608 1.103 1.00 0.00 H new ATOM 0 HA CYS A 43 -4.437 13.699 1.861 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -4.846 13.973 -0.562 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.207 14.403 -0.116 1.00 0.00 H new ATOM 0 HG CYS A 43 -2.319 11.678 -0.949 1.00 0.00 H new ATOM 603 N GLY A 44 -4.829 10.717 0.485 1.00 0.00 N ATOM 604 CA GLY A 44 -5.775 9.624 0.353 1.00 0.00 C ATOM 605 C GLY A 44 -6.189 9.387 -1.086 1.00 0.00 C ATOM 606 O GLY A 44 -7.347 9.590 -1.449 1.00 0.00 O ATOM 0 H GLY A 44 -3.906 10.534 0.092 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.332 8.713 0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.660 9.839 0.952 1.00 0.00 H new ATOM 610 N LYS A 45 -5.239 8.957 -1.910 1.00 0.00 N ATOM 611 CA LYS A 45 -5.509 8.692 -3.318 1.00 0.00 C ATOM 612 C LYS A 45 -4.973 7.324 -3.727 1.00 0.00 C ATOM 613 O LYS A 45 -3.842 6.966 -3.397 1.00 0.00 O ATOM 614 CB LYS A 45 -4.882 9.780 -4.193 1.00 0.00 C ATOM 615 CG LYS A 45 -5.629 10.020 -5.493 1.00 0.00 C ATOM 616 CD LYS A 45 -5.437 8.869 -6.467 1.00 0.00 C ATOM 617 CE LYS A 45 -5.518 9.341 -7.911 1.00 0.00 C ATOM 618 NZ LYS A 45 -5.348 8.217 -8.872 1.00 0.00 N ATOM 0 H LYS A 45 -4.275 8.785 -1.626 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.589 8.697 -3.462 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -4.844 10.712 -3.628 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.853 9.503 -4.421 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.691 10.149 -5.285 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.279 10.946 -5.949 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.469 8.399 -6.290 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -6.198 8.109 -6.288 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.481 9.823 -8.082 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.749 10.092 -8.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -4.551 8.422 -9.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.157 7.339 -8.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.217 8.104 -9.432 1.00 0.00 H new ATOM 632 N ASP A 46 -5.790 6.564 -4.448 1.00 0.00 N ATOM 633 CA ASP A 46 -5.396 5.237 -4.905 1.00 0.00 C ATOM 634 C ASP A 46 -4.492 5.329 -6.130 1.00 0.00 C ATOM 635 O ASP A 46 -4.775 6.075 -7.068 1.00 0.00 O ATOM 636 CB ASP A 46 -6.633 4.398 -5.230 1.00 0.00 C ATOM 637 CG ASP A 46 -7.520 4.181 -4.020 1.00 0.00 C ATOM 638 OD1 ASP A 46 -7.601 5.095 -3.173 1.00 0.00 O ATOM 639 OD2 ASP A 46 -8.133 3.098 -3.920 1.00 0.00 O ATOM 0 H ASP A 46 -6.730 6.845 -4.729 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.840 4.754 -4.102 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -7.207 4.892 -6.014 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -6.319 3.432 -5.625 1.00 0.00 H new ATOM 644 N PHE A 47 -3.404 4.567 -6.115 1.00 0.00 N ATOM 645 CA PHE A 47 -2.457 4.565 -7.224 1.00 0.00 C ATOM 646 C PHE A 47 -2.065 3.139 -7.602 1.00 0.00 C ATOM 647 O PHE A 47 -1.268 2.501 -6.914 1.00 0.00 O ATOM 648 CB PHE A 47 -1.208 5.369 -6.858 1.00 0.00 C ATOM 649 CG PHE A 47 -1.495 6.807 -6.533 1.00 0.00 C ATOM 650 CD1 PHE A 47 -2.016 7.658 -7.495 1.00 0.00 C ATOM 651 CD2 PHE A 47 -1.243 7.309 -5.266 1.00 0.00 C ATOM 652 CE1 PHE A 47 -2.282 8.982 -7.199 1.00 0.00 C ATOM 653 CE2 PHE A 47 -1.507 8.631 -4.965 1.00 0.00 C ATOM 654 CZ PHE A 47 -2.026 9.469 -5.933 1.00 0.00 C ATOM 0 H PHE A 47 -3.156 3.943 -5.347 1.00 0.00 H new ATOM 0 HA PHE A 47 -2.941 5.030 -8.083 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -0.722 4.901 -6.002 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.502 5.326 -7.687 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.217 7.282 -8.488 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.836 6.659 -4.506 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -2.689 9.634 -7.957 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -1.308 9.009 -3.973 1.00 0.00 H new ATOM 0 HZ PHE A 47 -2.231 10.503 -5.700 1.00 0.00 H new ATOM 664 N TRP A 48 -2.631 2.647 -8.697 1.00 0.00 N ATOM 665 CA TRP A 48 -2.342 1.296 -9.166 1.00 0.00 C ATOM 666 C TRP A 48 -1.086 1.277 -10.030 1.00 0.00 C ATOM 667 O TRP A 48 -0.701 2.295 -10.605 1.00 0.00 O ATOM 668 CB TRP A 48 -3.528 0.744 -9.958 1.00 0.00 C ATOM 669 CG TRP A 48 -4.746 0.509 -9.116 1.00 0.00 C ATOM 670 CD1 TRP A 48 -5.773 1.382 -8.897 1.00 0.00 C ATOM 671 CD2 TRP A 48 -5.063 -0.678 -8.381 1.00 0.00 C ATOM 672 NE1 TRP A 48 -6.708 0.810 -8.070 1.00 0.00 N ATOM 673 CE2 TRP A 48 -6.297 -0.454 -7.739 1.00 0.00 C ATOM 674 CE3 TRP A 48 -4.426 -1.909 -8.203 1.00 0.00 C ATOM 675 CZ2 TRP A 48 -6.902 -1.414 -6.934 1.00 0.00 C ATOM 676 CZ3 TRP A 48 -5.028 -2.861 -7.403 1.00 0.00 C ATOM 677 CH2 TRP A 48 -6.256 -2.611 -6.777 1.00 0.00 C ATOM 0 H TRP A 48 -3.293 3.162 -9.277 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.171 0.665 -8.294 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -3.777 1.441 -10.758 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.235 -0.193 -10.431 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -5.840 2.376 -9.313 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -7.570 1.255 -7.753 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -3.480 -2.113 -8.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -7.848 -1.222 -6.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -4.543 -3.815 -7.258 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -6.701 -3.377 -6.159 1.00 0.00 H new ATOM 688 N GLY A 49 -0.449 0.113 -10.116 1.00 0.00 N ATOM 689 CA GLY A 49 0.757 -0.015 -10.912 1.00 0.00 C ATOM 690 C GLY A 49 1.748 1.101 -10.648 1.00 0.00 C ATOM 691 O GLY A 49 1.991 1.464 -9.497 1.00 0.00 O ATOM 0 H GLY A 49 -0.747 -0.743 -9.649 1.00 0.00 H new ATOM 0 HA2 GLY A 49 1.229 -0.974 -10.699 1.00 0.00 H new ATOM 0 HA3 GLY A 49 0.492 -0.019 -11.969 1.00 0.00 H new ATOM 695 N ASP A 50 2.323 1.645 -11.715 1.00 0.00 N ATOM 696 CA ASP A 50 3.293 2.726 -11.592 1.00 0.00 C ATOM 697 C ASP A 50 2.593 4.079 -11.511 1.00 0.00 C ATOM 698 O ASP A 50 3.047 5.061 -12.099 1.00 0.00 O ATOM 699 CB ASP A 50 4.260 2.709 -12.778 1.00 0.00 C ATOM 700 CG ASP A 50 3.592 2.262 -14.063 1.00 0.00 C ATOM 701 OD1 ASP A 50 3.521 1.038 -14.300 1.00 0.00 O ATOM 702 OD2 ASP A 50 3.140 3.136 -14.832 1.00 0.00 O ATOM 0 H ASP A 50 2.134 1.355 -12.674 1.00 0.00 H new ATOM 0 HA ASP A 50 3.856 2.573 -10.671 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.678 3.706 -12.917 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.093 2.043 -12.554 1.00 0.00 H new ATOM 707 N ASP A 51 1.485 4.122 -10.780 1.00 0.00 N ATOM 708 CA ASP A 51 0.721 5.355 -10.621 1.00 0.00 C ATOM 709 C ASP A 51 1.364 6.262 -9.577 1.00 0.00 C ATOM 710 O ASP A 51 1.553 7.457 -9.810 1.00 0.00 O ATOM 711 CB ASP A 51 -0.721 5.038 -10.220 1.00 0.00 C ATOM 712 CG ASP A 51 -1.568 4.607 -11.401 1.00 0.00 C ATOM 713 OD1 ASP A 51 -1.004 4.042 -12.362 1.00 0.00 O ATOM 714 OD2 ASP A 51 -2.795 4.834 -11.364 1.00 0.00 O ATOM 0 H ASP A 51 1.095 3.318 -10.288 1.00 0.00 H new ATOM 0 HA ASP A 51 0.718 5.877 -11.578 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.721 4.248 -9.469 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -1.168 5.918 -9.757 1.00 0.00 H new ATOM 719 N TYR A 52 1.699 5.688 -8.427 1.00 0.00 N ATOM 720 CA TYR A 52 2.318 6.446 -7.346 1.00 0.00 C ATOM 721 C TYR A 52 3.558 7.184 -7.839 1.00 0.00 C ATOM 722 O TYR A 52 3.987 8.171 -7.241 1.00 0.00 O ATOM 723 CB TYR A 52 2.690 5.515 -6.190 1.00 0.00 C ATOM 724 CG TYR A 52 3.705 4.459 -6.566 1.00 0.00 C ATOM 725 CD1 TYR A 52 5.063 4.751 -6.593 1.00 0.00 C ATOM 726 CD2 TYR A 52 3.305 3.169 -6.893 1.00 0.00 C ATOM 727 CE1 TYR A 52 5.993 3.790 -6.936 1.00 0.00 C ATOM 728 CE2 TYR A 52 4.229 2.201 -7.236 1.00 0.00 C ATOM 729 CZ TYR A 52 5.572 2.516 -7.257 1.00 0.00 C ATOM 730 OH TYR A 52 6.496 1.555 -7.598 1.00 0.00 O ATOM 0 H TYR A 52 1.552 4.700 -8.219 1.00 0.00 H new ATOM 0 HA TYR A 52 1.596 7.182 -6.993 1.00 0.00 H new ATOM 0 HB2 TYR A 52 3.086 6.111 -5.368 1.00 0.00 H new ATOM 0 HB3 TYR A 52 1.788 5.026 -5.824 1.00 0.00 H new ATOM 0 HD1 TYR A 52 5.397 5.747 -6.341 1.00 0.00 H new ATOM 0 HD2 TYR A 52 2.254 2.919 -6.879 1.00 0.00 H new ATOM 0 HE1 TYR A 52 7.045 4.034 -6.953 1.00 0.00 H new ATOM 0 HE2 TYR A 52 3.902 1.203 -7.486 1.00 0.00 H new ATOM 0 HH TYR A 52 6.035 0.713 -7.794 1.00 0.00 H new ATOM 740 N LYS A 53 4.131 6.698 -8.935 1.00 0.00 N ATOM 741 CA LYS A 53 5.322 7.310 -9.512 1.00 0.00 C ATOM 742 C LYS A 53 5.047 8.753 -9.924 1.00 0.00 C ATOM 743 O LYS A 53 5.937 9.602 -9.879 1.00 0.00 O ATOM 744 CB LYS A 53 5.798 6.505 -10.723 1.00 0.00 C ATOM 745 CG LYS A 53 6.169 5.070 -10.392 1.00 0.00 C ATOM 746 CD LYS A 53 7.640 4.943 -10.030 1.00 0.00 C ATOM 747 CE LYS A 53 8.117 3.502 -10.132 1.00 0.00 C ATOM 748 NZ LYS A 53 9.569 3.376 -9.829 1.00 0.00 N ATOM 0 H LYS A 53 3.789 5.881 -9.442 1.00 0.00 H new ATOM 0 HA LYS A 53 6.104 7.310 -8.753 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.013 6.503 -11.479 1.00 0.00 H new ATOM 0 HB3 LYS A 53 6.662 7.003 -11.163 1.00 0.00 H new ATOM 0 HG2 LYS A 53 5.557 4.717 -9.562 1.00 0.00 H new ATOM 0 HG3 LYS A 53 5.947 4.430 -11.246 1.00 0.00 H new ATOM 0 HD2 LYS A 53 8.234 5.572 -10.693 1.00 0.00 H new ATOM 0 HD3 LYS A 53 7.799 5.309 -9.016 1.00 0.00 H new ATOM 0 HE2 LYS A 53 7.547 2.881 -9.441 1.00 0.00 H new ATOM 0 HE3 LYS A 53 7.921 3.125 -11.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 9.855 2.379 -9.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 10.115 3.949 -10.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 9.752 3.712 -8.862 1.00 0.00 H new ATOM 762 N SER A 54 3.808 9.023 -10.325 1.00 0.00 N ATOM 763 CA SER A 54 3.417 10.363 -10.747 1.00 0.00 C ATOM 764 C SER A 54 2.852 11.158 -9.574 1.00 0.00 C ATOM 765 O SER A 54 1.998 12.028 -9.752 1.00 0.00 O ATOM 766 CB SER A 54 2.382 10.284 -11.870 1.00 0.00 C ATOM 767 OG SER A 54 1.427 9.269 -11.614 1.00 0.00 O ATOM 0 H SER A 54 3.059 8.332 -10.366 1.00 0.00 H new ATOM 0 HA SER A 54 4.305 10.875 -11.116 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.877 11.245 -11.972 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.883 10.085 -12.817 1.00 0.00 H new ATOM 0 HG SER A 54 1.499 8.980 -10.680 1.00 0.00 H new ATOM 773 N HIS A 55 3.334 10.854 -8.373 1.00 0.00 N ATOM 774 CA HIS A 55 2.878 11.540 -7.170 1.00 0.00 C ATOM 775 C HIS A 55 4.060 12.092 -6.378 1.00 0.00 C ATOM 776 O HIS A 55 4.750 11.352 -5.677 1.00 0.00 O ATOM 777 CB HIS A 55 2.062 10.590 -6.293 1.00 0.00 C ATOM 778 CG HIS A 55 1.131 11.293 -5.353 1.00 0.00 C ATOM 779 ND1 HIS A 55 0.386 12.395 -5.715 1.00 0.00 N ATOM 780 CD2 HIS A 55 0.827 11.043 -4.058 1.00 0.00 C ATOM 781 CE1 HIS A 55 -0.336 12.794 -4.683 1.00 0.00 C ATOM 782 NE2 HIS A 55 -0.087 11.990 -3.665 1.00 0.00 N ATOM 0 H HIS A 55 4.040 10.137 -8.207 1.00 0.00 H new ATOM 0 HA HIS A 55 2.246 12.374 -7.475 1.00 0.00 H new ATOM 0 HB2 HIS A 55 1.484 9.924 -6.933 1.00 0.00 H new ATOM 0 HB3 HIS A 55 2.744 9.965 -5.716 1.00 0.00 H new ATOM 0 HD1 HIS A 55 0.391 12.834 -6.636 1.00 0.00 H new ATOM 0 HD2 HIS A 55 1.228 10.247 -3.448 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -1.014 13.634 -4.673 1.00 0.00 H new ATOM 790 N VAL A 56 4.288 13.396 -6.496 1.00 0.00 N ATOM 791 CA VAL A 56 5.386 14.047 -5.791 1.00 0.00 C ATOM 792 C VAL A 56 4.871 15.139 -4.860 1.00 0.00 C ATOM 793 O VAL A 56 5.627 15.704 -4.069 1.00 0.00 O ATOM 794 CB VAL A 56 6.399 14.662 -6.776 1.00 0.00 C ATOM 795 CG1 VAL A 56 6.979 13.589 -7.684 1.00 0.00 C ATOM 796 CG2 VAL A 56 5.744 15.767 -7.591 1.00 0.00 C ATOM 0 H VAL A 56 3.727 14.023 -7.073 1.00 0.00 H new ATOM 0 HA VAL A 56 5.885 13.277 -5.202 1.00 0.00 H new ATOM 0 HB VAL A 56 7.217 15.100 -6.204 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.692 14.042 -8.373 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.486 12.836 -7.080 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.176 13.119 -8.251 1.00 0.00 H new ATOM 0 HG21 VAL A 56 6.473 16.191 -8.282 1.00 0.00 H new ATOM 0 HG22 VAL A 56 4.907 15.356 -8.155 1.00 0.00 H new ATOM 0 HG23 VAL A 56 5.382 16.547 -6.921 1.00 0.00 H new ATOM 806 N LYS A 57 3.579 15.433 -4.960 1.00 0.00 N ATOM 807 CA LYS A 57 2.960 16.457 -4.126 1.00 0.00 C ATOM 808 C LYS A 57 1.480 16.160 -3.909 1.00 0.00 C ATOM 809 O LYS A 57 0.815 15.598 -4.780 1.00 0.00 O ATOM 810 CB LYS A 57 3.127 17.836 -4.768 1.00 0.00 C ATOM 811 CG LYS A 57 4.520 18.419 -4.605 1.00 0.00 C ATOM 812 CD LYS A 57 4.608 19.823 -5.180 1.00 0.00 C ATOM 813 CE LYS A 57 4.814 19.795 -6.687 1.00 0.00 C ATOM 814 NZ LYS A 57 5.321 21.098 -7.201 1.00 0.00 N ATOM 0 H LYS A 57 2.940 14.976 -5.611 1.00 0.00 H new ATOM 0 HA LYS A 57 3.459 16.452 -3.157 1.00 0.00 H new ATOM 0 HB2 LYS A 57 2.895 17.763 -5.831 1.00 0.00 H new ATOM 0 HB3 LYS A 57 2.402 18.522 -4.330 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.785 18.441 -3.548 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.245 17.775 -5.102 1.00 0.00 H new ATOM 0 HD2 LYS A 57 3.695 20.371 -4.946 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.431 20.360 -4.709 1.00 0.00 H new ATOM 0 HE2 LYS A 57 5.519 19.004 -6.943 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.872 19.553 -7.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 5.449 21.039 -8.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.636 21.849 -6.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.233 21.317 -6.751 1.00 0.00 H new ATOM 828 N CYS A 58 0.969 16.544 -2.744 1.00 0.00 N ATOM 829 CA CYS A 58 -0.433 16.320 -2.413 1.00 0.00 C ATOM 830 C CYS A 58 -1.196 17.641 -2.360 1.00 0.00 C ATOM 831 O CYS A 58 -2.091 17.819 -1.532 1.00 0.00 O ATOM 832 CB CYS A 58 -0.553 15.595 -1.071 1.00 0.00 C ATOM 833 SG CYS A 58 0.372 14.028 -0.988 1.00 0.00 S ATOM 0 H CYS A 58 1.505 17.012 -2.013 1.00 0.00 H new ATOM 0 HA CYS A 58 -0.870 15.698 -3.194 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.199 16.256 -0.280 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.606 15.394 -0.871 1.00 0.00 H new ATOM 0 HG CYS A 58 0.128 13.323 -2.053 1.00 0.00 H new