USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 172:sc= 0.62 (180deg=0.531) USER MOD Single : A 4 SER OG : rot 97:sc= 0.857 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0.072) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0162 X(o=-0.016,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.785 -1.030 2.239 1.00 0.00 N ATOM 2 CA CYS A 1 6.330 -0.583 0.923 1.00 0.00 C ATOM 3 C CYS A 1 6.276 0.947 0.876 1.00 0.00 C ATOM 4 O CYS A 1 7.240 1.588 0.505 1.00 0.00 O ATOM 5 CB CYS A 1 5.473 -1.178 -0.189 1.00 0.00 C ATOM 6 SG CYS A 1 5.980 -2.746 -0.935 1.00 0.00 S ATOM 0 H3 CYS A 1 5.686 -2.065 2.240 1.00 0.00 H new ATOM 0 HA CYS A 1 7.360 -0.914 0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.466 -1.311 0.206 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.408 -0.439 -0.987 1.00 0.00 H new ATOM 11 N GLY A 2 5.139 1.476 1.259 1.00 0.00 N ATOM 12 CA GLY A 2 4.948 2.951 1.266 1.00 0.00 C ATOM 13 C GLY A 2 4.033 3.341 2.424 1.00 0.00 C ATOM 14 O GLY A 2 4.505 3.667 3.496 1.00 0.00 O ATOM 0 H GLY A 2 4.330 0.938 1.569 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.911 3.452 1.365 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.514 3.277 0.320 1.00 0.00 H new ATOM 18 N GLU A 3 2.751 3.280 2.161 1.00 0.00 N ATOM 19 CA GLU A 3 1.710 3.636 3.183 1.00 0.00 C ATOM 20 C GLU A 3 0.304 3.530 2.596 1.00 0.00 C ATOM 21 O GLU A 3 0.127 3.014 1.514 1.00 0.00 O ATOM 22 CB GLU A 3 1.916 5.078 3.668 1.00 0.00 C ATOM 23 CG GLU A 3 1.684 5.175 5.194 1.00 0.00 C ATOM 24 CD GLU A 3 0.948 6.488 5.511 1.00 0.00 C ATOM 25 OE1 GLU A 3 -0.261 6.484 5.339 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.631 7.418 5.906 1.00 0.00 O ATOM 0 H GLU A 3 2.371 2.992 1.260 1.00 0.00 H new ATOM 0 HA GLU A 3 1.813 2.936 4.012 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.926 5.408 3.426 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.229 5.745 3.147 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.098 4.323 5.540 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.637 5.142 5.722 1.00 0.00 H new ATOM 33 N SER A 4 -0.650 4.038 3.337 1.00 0.00 N ATOM 34 CA SER A 4 -2.079 4.014 2.910 1.00 0.00 C ATOM 35 C SER A 4 -2.307 4.436 1.460 1.00 0.00 C ATOM 36 O SER A 4 -1.612 5.267 0.910 1.00 0.00 O ATOM 37 CB SER A 4 -2.899 4.934 3.823 1.00 0.00 C ATOM 38 OG SER A 4 -2.442 4.667 5.143 1.00 0.00 O ATOM 0 H SER A 4 -0.491 4.479 4.243 1.00 0.00 H new ATOM 0 HA SER A 4 -2.398 2.975 2.989 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.750 5.981 3.561 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.966 4.731 3.729 1.00 0.00 H new ATOM 0 HG SER A 4 -1.769 5.333 5.397 1.00 0.00 H new ATOM 44 N CYS A 5 -3.313 3.808 0.916 1.00 0.00 N ATOM 45 CA CYS A 5 -3.746 4.028 -0.486 1.00 0.00 C ATOM 46 C CYS A 5 -5.266 4.253 -0.519 1.00 0.00 C ATOM 47 O CYS A 5 -5.950 3.880 -1.454 1.00 0.00 O ATOM 48 CB CYS A 5 -3.319 2.782 -1.270 1.00 0.00 C ATOM 49 SG CYS A 5 -3.336 1.226 -0.346 1.00 0.00 S ATOM 0 H CYS A 5 -3.876 3.119 1.415 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.292 4.912 -0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.975 2.677 -2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.311 2.944 -1.653 1.00 0.00 H new ATOM 54 N VAL A 6 -5.736 4.875 0.531 1.00 0.00 N ATOM 55 CA VAL A 6 -7.192 5.181 0.677 1.00 0.00 C ATOM 56 C VAL A 6 -7.648 6.140 -0.433 1.00 0.00 C ATOM 57 O VAL A 6 -8.539 5.824 -1.198 1.00 0.00 O ATOM 58 CB VAL A 6 -7.418 5.810 2.081 1.00 0.00 C ATOM 59 CG1 VAL A 6 -8.900 6.226 2.254 1.00 0.00 C ATOM 60 CG2 VAL A 6 -7.063 4.772 3.166 1.00 0.00 C ATOM 0 H VAL A 6 -5.159 5.191 1.311 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.781 4.268 0.585 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.784 6.692 2.177 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.042 6.665 3.242 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.164 6.958 1.491 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.539 5.349 2.151 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.220 5.209 4.152 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.699 3.894 3.052 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.018 4.479 3.061 1.00 0.00 H new ATOM 70 N TRP A 7 -7.011 7.281 -0.476 1.00 0.00 N ATOM 71 CA TRP A 7 -7.340 8.315 -1.497 1.00 0.00 C ATOM 72 C TRP A 7 -6.964 7.830 -2.901 1.00 0.00 C ATOM 73 O TRP A 7 -7.788 7.816 -3.795 1.00 0.00 O ATOM 74 CB TRP A 7 -6.570 9.604 -1.151 1.00 0.00 C ATOM 75 CG TRP A 7 -7.044 10.781 -2.027 1.00 0.00 C ATOM 76 CD1 TRP A 7 -8.324 11.001 -2.466 1.00 0.00 C ATOM 77 CD2 TRP A 7 -6.252 11.787 -2.503 1.00 0.00 C ATOM 78 NE1 TRP A 7 -8.241 12.104 -3.167 1.00 0.00 N ATOM 79 CE2 TRP A 7 -7.048 12.652 -3.251 1.00 0.00 C ATOM 80 CE3 TRP A 7 -4.889 12.052 -2.361 1.00 0.00 C ATOM 81 CZ2 TRP A 7 -6.490 13.774 -3.855 1.00 0.00 C ATOM 82 CZ3 TRP A 7 -4.330 13.175 -2.966 1.00 0.00 C ATOM 83 CH2 TRP A 7 -5.129 14.037 -3.713 1.00 0.00 C ATOM 0 H TRP A 7 -6.263 7.543 0.166 1.00 0.00 H new ATOM 0 HA TRP A 7 -8.413 8.508 -1.490 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -6.715 9.847 -0.099 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -5.502 9.444 -1.297 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -9.202 10.401 -2.277 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -9.056 12.515 -3.622 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.267 11.386 -1.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -7.112 14.441 -4.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.275 13.378 -2.856 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.695 14.908 -4.181 1.00 0.00 H new ATOM 94 N ILE A 8 -5.720 7.451 -3.034 1.00 0.00 N ATOM 95 CA ILE A 8 -5.183 6.951 -4.329 1.00 0.00 C ATOM 96 C ILE A 8 -4.180 5.799 -4.088 1.00 0.00 C ATOM 97 O ILE A 8 -3.497 5.798 -3.083 1.00 0.00 O ATOM 98 CB ILE A 8 -4.466 8.112 -5.093 1.00 0.00 C ATOM 99 CG1 ILE A 8 -4.003 9.277 -4.163 1.00 0.00 C ATOM 100 CG2 ILE A 8 -5.424 8.688 -6.158 1.00 0.00 C ATOM 101 CD1 ILE A 8 -2.894 8.808 -3.201 1.00 0.00 C ATOM 0 H ILE A 8 -5.037 7.469 -2.276 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.015 6.580 -4.928 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.572 7.681 -5.544 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.638 10.107 -4.768 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.852 9.650 -3.591 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.928 9.498 -6.693 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.700 7.903 -6.862 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.321 9.070 -5.671 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.589 9.639 -2.564 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.270 7.994 -2.581 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.037 8.459 -3.777 1.00 0.00 H new ATOM 113 N PRO A 9 -4.113 4.852 -5.002 1.00 0.00 N ATOM 114 CA PRO A 9 -3.140 3.720 -4.929 1.00 0.00 C ATOM 115 C PRO A 9 -1.709 4.192 -5.231 1.00 0.00 C ATOM 116 O PRO A 9 -1.514 5.203 -5.879 1.00 0.00 O ATOM 117 CB PRO A 9 -3.633 2.694 -5.943 1.00 0.00 C ATOM 118 CG PRO A 9 -4.584 3.439 -6.894 1.00 0.00 C ATOM 119 CD PRO A 9 -4.979 4.765 -6.219 1.00 0.00 C ATOM 0 HA PRO A 9 -3.092 3.290 -3.929 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.798 2.260 -6.492 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.148 1.873 -5.444 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.097 3.627 -7.851 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.469 2.836 -7.099 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.811 5.612 -6.884 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.036 4.773 -5.953 1.00 0.00 H new ATOM 127 N CYS A 10 -0.755 3.437 -4.746 1.00 0.00 N ATOM 128 CA CYS A 10 0.683 3.782 -4.970 1.00 0.00 C ATOM 129 C CYS A 10 1.066 3.444 -6.414 1.00 0.00 C ATOM 130 O CYS A 10 0.557 2.496 -6.978 1.00 0.00 O ATOM 131 CB CYS A 10 1.560 2.978 -3.990 1.00 0.00 C ATOM 132 SG CYS A 10 1.248 1.205 -3.779 1.00 0.00 S ATOM 0 H CYS A 10 -0.912 2.590 -4.200 1.00 0.00 H new ATOM 0 HA CYS A 10 0.839 4.847 -4.798 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.597 3.094 -4.306 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.471 3.446 -3.010 1.00 0.00 H new ATOM 137 N ILE A 11 1.953 4.238 -6.960 1.00 0.00 N ATOM 138 CA ILE A 11 2.423 4.031 -8.365 1.00 0.00 C ATOM 139 C ILE A 11 3.708 3.194 -8.376 1.00 0.00 C ATOM 140 O ILE A 11 3.819 2.228 -9.108 1.00 0.00 O ATOM 141 CB ILE A 11 2.676 5.409 -9.011 1.00 0.00 C ATOM 142 CG1 ILE A 11 1.391 6.290 -8.923 1.00 0.00 C ATOM 143 CG2 ILE A 11 3.085 5.233 -10.498 1.00 0.00 C ATOM 144 CD1 ILE A 11 1.733 7.766 -9.212 1.00 0.00 C ATOM 0 H ILE A 11 2.378 5.034 -6.484 1.00 0.00 H new ATOM 0 HA ILE A 11 1.663 3.494 -8.932 1.00 0.00 H new ATOM 0 HB ILE A 11 3.484 5.903 -8.472 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.649 5.935 -9.638 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.947 6.200 -7.932 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.261 6.211 -10.945 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.996 4.638 -10.557 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.285 4.726 -11.038 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.827 8.369 -9.147 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.459 8.121 -8.480 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.155 7.852 -10.213 1.00 0.00 H new ATOM 156 N SER A 12 4.639 3.601 -7.552 1.00 0.00 N ATOM 157 CA SER A 12 5.945 2.893 -7.447 1.00 0.00 C ATOM 158 C SER A 12 5.743 1.488 -6.876 1.00 0.00 C ATOM 159 O SER A 12 6.122 0.503 -7.480 1.00 0.00 O ATOM 160 CB SER A 12 6.868 3.712 -6.533 1.00 0.00 C ATOM 161 OG SER A 12 7.049 4.933 -7.234 1.00 0.00 O ATOM 0 H SER A 12 4.545 4.409 -6.937 1.00 0.00 H new ATOM 0 HA SER A 12 6.394 2.793 -8.435 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.417 3.877 -5.554 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.817 3.203 -6.365 1.00 0.00 H new ATOM 0 HG SER A 12 7.632 5.525 -6.715 1.00 0.00 H new ATOM 167 N ALA A 13 5.140 1.457 -5.715 1.00 0.00 N ATOM 168 CA ALA A 13 4.862 0.173 -5.013 1.00 0.00 C ATOM 169 C ALA A 13 3.803 -0.678 -5.739 1.00 0.00 C ATOM 170 O ALA A 13 3.535 -1.790 -5.331 1.00 0.00 O ATOM 171 CB ALA A 13 4.403 0.512 -3.582 1.00 0.00 C ATOM 0 H ALA A 13 4.823 2.288 -5.215 1.00 0.00 H new ATOM 0 HA ALA A 13 5.770 -0.429 -4.997 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.191 -0.410 -3.040 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.191 1.062 -3.068 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.502 1.124 -3.624 1.00 0.00 H new ATOM 177 N ALA A 14 3.231 -0.146 -6.793 1.00 0.00 N ATOM 178 CA ALA A 14 2.192 -0.905 -7.559 1.00 0.00 C ATOM 179 C ALA A 14 2.801 -2.185 -8.150 1.00 0.00 C ATOM 180 O ALA A 14 2.246 -3.259 -8.020 1.00 0.00 O ATOM 181 CB ALA A 14 1.651 -0.021 -8.695 1.00 0.00 C ATOM 0 H ALA A 14 3.440 0.784 -7.157 1.00 0.00 H new ATOM 0 HA ALA A 14 1.379 -1.178 -6.886 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.894 -0.571 -9.255 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.207 0.881 -8.274 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.468 0.254 -9.362 1.00 0.00 H new ATOM 187 N LEU A 15 3.934 -2.007 -8.782 1.00 0.00 N ATOM 188 CA LEU A 15 4.668 -3.132 -9.417 1.00 0.00 C ATOM 189 C LEU A 15 5.513 -3.874 -8.367 1.00 0.00 C ATOM 190 O LEU A 15 6.721 -3.739 -8.308 1.00 0.00 O ATOM 191 CB LEU A 15 5.545 -2.533 -10.543 1.00 0.00 C ATOM 192 CG LEU A 15 4.634 -1.901 -11.641 1.00 0.00 C ATOM 193 CD1 LEU A 15 5.436 -0.844 -12.429 1.00 0.00 C ATOM 194 CD2 LEU A 15 4.142 -2.996 -12.615 1.00 0.00 C ATOM 0 H LEU A 15 4.389 -1.100 -8.884 1.00 0.00 H new ATOM 0 HA LEU A 15 3.980 -3.864 -9.840 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.214 -1.777 -10.132 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.172 -3.310 -10.980 1.00 0.00 H new ATOM 0 HG LEU A 15 3.774 -1.432 -11.163 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.800 -0.402 -13.196 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.778 -0.065 -11.748 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.297 -1.318 -12.900 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.507 -2.546 -13.378 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.000 -3.471 -13.091 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.572 -3.744 -12.064 1.00 0.00 H new ATOM 206 N GLY A 16 4.821 -4.641 -7.562 1.00 0.00 N ATOM 207 CA GLY A 16 5.462 -5.438 -6.480 1.00 0.00 C ATOM 208 C GLY A 16 4.463 -5.576 -5.333 1.00 0.00 C ATOM 209 O GLY A 16 3.990 -6.656 -5.035 1.00 0.00 O ATOM 0 H GLY A 16 3.808 -4.748 -7.615 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.751 -6.421 -6.852 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.372 -4.947 -6.135 1.00 0.00 H new ATOM 213 N CYS A 17 4.182 -4.451 -4.730 1.00 0.00 N ATOM 214 CA CYS A 17 3.224 -4.385 -3.586 1.00 0.00 C ATOM 215 C CYS A 17 1.787 -4.251 -4.109 1.00 0.00 C ATOM 216 O CYS A 17 1.571 -3.892 -5.252 1.00 0.00 O ATOM 217 CB CYS A 17 3.595 -3.176 -2.713 1.00 0.00 C ATOM 218 SG CYS A 17 5.290 -2.549 -2.822 1.00 0.00 S ATOM 0 H CYS A 17 4.587 -3.552 -4.990 1.00 0.00 H new ATOM 0 HA CYS A 17 3.283 -5.298 -2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.918 -2.360 -2.965 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.401 -3.441 -1.674 1.00 0.00 H new ATOM 223 N SER A 18 0.849 -4.547 -3.244 1.00 0.00 N ATOM 224 CA SER A 18 -0.602 -4.465 -3.604 1.00 0.00 C ATOM 225 C SER A 18 -1.375 -3.809 -2.456 1.00 0.00 C ATOM 226 O SER A 18 -1.200 -4.170 -1.307 1.00 0.00 O ATOM 227 CB SER A 18 -1.138 -5.886 -3.857 1.00 0.00 C ATOM 228 OG SER A 18 -0.348 -6.378 -4.931 1.00 0.00 O ATOM 0 H SER A 18 1.030 -4.847 -2.286 1.00 0.00 H new ATOM 0 HA SER A 18 -0.729 -3.865 -4.505 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.037 -6.512 -2.971 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.196 -5.871 -4.117 1.00 0.00 H new ATOM 0 HG SER A 18 -0.630 -7.290 -5.154 1.00 0.00 H new ATOM 234 N CYS A 19 -2.212 -2.862 -2.803 1.00 0.00 N ATOM 235 CA CYS A 19 -3.018 -2.150 -1.766 1.00 0.00 C ATOM 236 C CYS A 19 -4.089 -3.051 -1.143 1.00 0.00 C ATOM 237 O CYS A 19 -4.835 -3.714 -1.836 1.00 0.00 O ATOM 238 CB CYS A 19 -3.694 -0.928 -2.399 1.00 0.00 C ATOM 239 SG CYS A 19 -4.705 0.071 -1.278 1.00 0.00 S ATOM 0 H CYS A 19 -2.371 -2.552 -3.762 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.337 -1.846 -0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.922 -0.290 -2.830 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.323 -1.268 -3.222 1.00 0.00 H new ATOM 244 N LYS A 20 -4.112 -3.028 0.166 1.00 0.00 N ATOM 245 CA LYS A 20 -5.086 -3.839 0.954 1.00 0.00 C ATOM 246 C LYS A 20 -5.199 -3.214 2.352 1.00 0.00 C ATOM 247 O LYS A 20 -4.202 -2.992 3.014 1.00 0.00 O ATOM 248 CB LYS A 20 -4.574 -5.303 1.054 1.00 0.00 C ATOM 249 CG LYS A 20 -5.503 -6.232 0.238 1.00 0.00 C ATOM 250 CD LYS A 20 -4.861 -7.629 0.111 1.00 0.00 C ATOM 251 CE LYS A 20 -5.744 -8.509 -0.790 1.00 0.00 C ATOM 252 NZ LYS A 20 -5.145 -9.868 -0.917 1.00 0.00 N ATOM 0 H LYS A 20 -3.479 -2.465 0.734 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.064 -3.848 0.473 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.554 -5.369 0.677 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.549 -5.620 2.096 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.474 -6.311 0.726 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.677 -5.810 -0.752 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.859 -7.545 -0.310 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.756 -8.085 1.095 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.747 -8.582 -0.371 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.843 -8.052 -1.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.747 -10.457 -1.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.196 -9.791 -1.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.073 -10.305 0.024 1.00 0.00 H new ATOM 266 N ASN A 21 -6.421 -2.951 2.745 1.00 0.00 N ATOM 267 CA ASN A 21 -6.726 -2.341 4.078 1.00 0.00 C ATOM 268 C ASN A 21 -5.889 -1.078 4.357 1.00 0.00 C ATOM 269 O ASN A 21 -4.938 -1.109 5.113 1.00 0.00 O ATOM 270 CB ASN A 21 -6.477 -3.407 5.178 1.00 0.00 C ATOM 271 CG ASN A 21 -7.126 -2.942 6.490 1.00 0.00 C ATOM 272 OD1 ASN A 21 -6.526 -2.245 7.283 1.00 0.00 O ATOM 273 ND2 ASN A 21 -8.351 -3.306 6.752 1.00 0.00 N ATOM 0 H ASN A 21 -7.247 -3.140 2.178 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.769 -2.025 4.078 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.894 -4.366 4.872 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.407 -3.556 5.321 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.798 -3.005 7.618 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.862 -3.891 6.091 1.00 0.00 H new ATOM 280 N LYS A 22 -6.292 -0.007 3.717 1.00 0.00 N ATOM 281 CA LYS A 22 -5.626 1.334 3.841 1.00 0.00 C ATOM 282 C LYS A 22 -4.086 1.311 4.003 1.00 0.00 C ATOM 283 O LYS A 22 -3.527 2.058 4.782 1.00 0.00 O ATOM 284 CB LYS A 22 -6.293 2.077 5.045 1.00 0.00 C ATOM 285 CG LYS A 22 -6.103 1.301 6.381 1.00 0.00 C ATOM 286 CD LYS A 22 -6.619 2.141 7.565 1.00 0.00 C ATOM 287 CE LYS A 22 -8.135 1.931 7.735 1.00 0.00 C ATOM 288 NZ LYS A 22 -8.632 2.744 8.880 1.00 0.00 N ATOM 0 H LYS A 22 -7.092 -0.007 3.084 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.775 1.851 2.893 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.863 3.074 5.140 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.357 2.206 4.848 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.639 0.353 6.338 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.049 1.065 6.526 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.099 1.855 8.479 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.406 3.196 7.394 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.656 2.217 6.821 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.348 0.876 7.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.656 2.599 8.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.145 2.451 9.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.443 3.751 8.699 1.00 0.00 H new ATOM 302 N VAL A 23 -3.453 0.436 3.261 1.00 0.00 N ATOM 303 CA VAL A 23 -1.972 0.287 3.290 1.00 0.00 C ATOM 304 C VAL A 23 -1.516 -0.206 1.902 1.00 0.00 C ATOM 305 O VAL A 23 -2.142 -1.096 1.361 1.00 0.00 O ATOM 306 CB VAL A 23 -1.651 -0.712 4.457 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.985 -2.023 3.987 1.00 0.00 C ATOM 308 CG2 VAL A 23 -0.757 -0.004 5.490 1.00 0.00 C ATOM 0 H VAL A 23 -3.922 -0.200 2.616 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.435 1.216 3.481 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.603 -1.004 4.901 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.793 -2.663 4.848 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.648 -2.539 3.292 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.043 -1.794 3.488 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.529 -0.691 6.305 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.170 0.313 5.012 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.278 0.868 5.885 1.00 0.00 H new ATOM 318 N CYS A 24 -0.459 0.362 1.361 1.00 0.00 N ATOM 319 CA CYS A 24 0.021 -0.089 0.005 1.00 0.00 C ATOM 320 C CYS A 24 1.316 -0.895 0.192 1.00 0.00 C ATOM 321 O CYS A 24 2.354 -0.601 -0.368 1.00 0.00 O ATOM 322 CB CYS A 24 0.231 1.179 -0.881 1.00 0.00 C ATOM 323 SG CYS A 24 -0.379 1.120 -2.584 1.00 0.00 S ATOM 0 H CYS A 24 0.087 1.108 1.791 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.703 -0.734 -0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.248 2.021 -0.381 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.299 1.393 -0.914 1.00 0.00 H new ATOM 328 N TYR A 25 1.166 -1.914 1.003 1.00 0.00 N ATOM 329 CA TYR A 25 2.273 -2.857 1.360 1.00 0.00 C ATOM 330 C TYR A 25 2.259 -4.107 0.481 1.00 0.00 C ATOM 331 O TYR A 25 1.338 -4.321 -0.283 1.00 0.00 O ATOM 332 CB TYR A 25 2.108 -3.262 2.828 1.00 0.00 C ATOM 333 CG TYR A 25 2.306 -2.075 3.797 1.00 0.00 C ATOM 334 CD1 TYR A 25 2.605 -0.788 3.371 1.00 0.00 C ATOM 335 CD2 TYR A 25 2.174 -2.303 5.152 1.00 0.00 C ATOM 336 CE1 TYR A 25 2.763 0.232 4.277 1.00 0.00 C ATOM 337 CE2 TYR A 25 2.334 -1.279 6.058 1.00 0.00 C ATOM 338 CZ TYR A 25 2.630 -0.001 5.627 1.00 0.00 C ATOM 339 OH TYR A 25 2.788 1.029 6.531 1.00 0.00 O ATOM 0 H TYR A 25 0.279 -2.140 1.452 1.00 0.00 H new ATOM 0 HA TYR A 25 3.226 -2.353 1.199 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.114 -3.685 2.975 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.826 -4.046 3.068 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.715 -0.587 2.316 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.942 -3.297 5.506 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.994 1.227 3.927 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.227 -1.477 7.114 1.00 0.00 H new ATOM 0 HH TYR A 25 2.659 0.688 7.441 1.00 0.00 H new ATOM 349 N ARG A 26 3.294 -4.896 0.629 1.00 0.00 N ATOM 350 CA ARG A 26 3.420 -6.162 -0.157 1.00 0.00 C ATOM 351 C ARG A 26 2.828 -7.291 0.706 1.00 0.00 C ATOM 352 O ARG A 26 3.336 -8.395 0.755 1.00 0.00 O ATOM 353 CB ARG A 26 4.920 -6.399 -0.456 1.00 0.00 C ATOM 354 CG ARG A 26 5.075 -7.315 -1.687 1.00 0.00 C ATOM 355 CD ARG A 26 6.567 -7.464 -2.028 1.00 0.00 C ATOM 356 NE ARG A 26 6.677 -7.838 -3.472 1.00 0.00 N ATOM 357 CZ ARG A 26 7.789 -8.313 -3.974 1.00 0.00 C ATOM 358 NH1 ARG A 26 8.846 -8.476 -3.222 1.00 0.00 N ATOM 359 NH2 ARG A 26 7.806 -8.617 -5.242 1.00 0.00 N ATOM 0 H ARG A 26 4.067 -4.714 1.269 1.00 0.00 H new ATOM 0 HA ARG A 26 2.888 -6.119 -1.107 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.418 -5.446 -0.636 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.404 -6.853 0.409 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.638 -8.293 -1.484 1.00 0.00 H new ATOM 0 HG3 ARG A 26 4.537 -6.895 -2.537 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.097 -6.531 -1.835 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.027 -8.228 -1.401 1.00 0.00 H new ATOM 0 HE ARG A 26 5.867 -7.720 -4.080 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.810 -8.232 -2.232 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.706 -8.847 -3.625 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.970 -8.482 -5.810 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.656 -8.989 -5.666 1.00 0.00 H new ATOM 373 N ASN A 27 1.745 -6.944 1.362 1.00 0.00 N ATOM 374 CA ASN A 27 1.007 -7.883 2.261 1.00 0.00 C ATOM 375 C ASN A 27 1.931 -8.471 3.343 1.00 0.00 C ATOM 376 O ASN A 27 1.849 -9.637 3.678 1.00 0.00 O ATOM 377 CB ASN A 27 0.387 -9.003 1.378 1.00 0.00 C ATOM 378 CG ASN A 27 -0.780 -9.660 2.124 1.00 0.00 C ATOM 379 OD1 ASN A 27 -0.671 -10.759 2.630 1.00 0.00 O ATOM 380 ND2 ASN A 27 -1.913 -9.020 2.214 1.00 0.00 N ATOM 0 H ASN A 27 1.330 -6.014 1.307 1.00 0.00 H new ATOM 0 HA ASN A 27 0.219 -7.346 2.789 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.039 -8.584 0.434 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.143 -9.750 1.136 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.700 -9.443 2.707 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.012 -8.097 1.792 1.00 0.00 H new ATOM 387 N GLY A 28 2.791 -7.626 3.859 1.00 0.00 N ATOM 388 CA GLY A 28 3.740 -8.073 4.915 1.00 0.00 C ATOM 389 C GLY A 28 4.843 -7.056 5.235 1.00 0.00 C ATOM 390 O GLY A 28 5.250 -6.951 6.377 1.00 0.00 O ATOM 0 H GLY A 28 2.873 -6.645 3.591 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.180 -8.285 5.826 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.203 -9.008 4.601 1.00 0.00 H new ATOM 394 N ILE A 29 5.295 -6.342 4.233 1.00 0.00 N ATOM 395 CA ILE A 29 6.375 -5.324 4.430 1.00 0.00 C ATOM 396 C ILE A 29 5.857 -3.910 4.086 1.00 0.00 C ATOM 397 O ILE A 29 5.163 -3.755 3.099 1.00 0.00 O ATOM 398 CB ILE A 29 7.578 -5.737 3.525 1.00 0.00 C ATOM 399 CG1 ILE A 29 8.887 -5.078 4.048 1.00 0.00 C ATOM 400 CG2 ILE A 29 7.343 -5.352 2.040 1.00 0.00 C ATOM 401 CD1 ILE A 29 10.117 -5.749 3.410 1.00 0.00 C ATOM 0 H ILE A 29 4.957 -6.422 3.274 1.00 0.00 H new ATOM 0 HA ILE A 29 6.694 -5.292 5.472 1.00 0.00 H new ATOM 0 HB ILE A 29 7.672 -6.822 3.572 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.884 -4.013 3.815 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.938 -5.167 5.133 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.204 -5.657 1.445 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.449 -5.855 1.671 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.211 -4.273 1.960 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.025 -5.277 3.786 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.127 -6.809 3.665 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.072 -5.637 2.327 1.00 0.00 H new ATOM 413 N PRO A 30 6.190 -2.914 4.883 1.00 0.00 N ATOM 414 CA PRO A 30 5.807 -1.509 4.581 1.00 0.00 C ATOM 415 C PRO A 30 6.524 -1.020 3.318 1.00 0.00 C ATOM 416 O PRO A 30 7.686 -0.661 3.350 1.00 0.00 O ATOM 417 CB PRO A 30 6.181 -0.694 5.824 1.00 0.00 C ATOM 418 CG PRO A 30 7.012 -1.611 6.736 1.00 0.00 C ATOM 419 CD PRO A 30 6.963 -3.035 6.156 1.00 0.00 C ATOM 0 HA PRO A 30 4.742 -1.406 4.372 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.752 0.192 5.546 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.286 -0.347 6.340 1.00 0.00 H new ATOM 0 HG2 PRO A 30 8.042 -1.259 6.793 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.615 -1.600 7.751 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.966 -3.420 5.972 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.478 -3.725 6.847 1.00 0.00 H new