USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 hydrogens (9 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 6 GME H2 : A 6 GME N : A 5 GLY C :(H bumps) USER MOD Set 1.1: A 21 SER OG : rot 180:sc= 1.01 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -140:sc= 2.27 (180deg=-0.759) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.152 (180deg=-0.152) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -114:sc= 0.817 (180deg=0.0166) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.736 K(o=-0.74,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.976 8.444 -0.656 1.00 0.00 N ATOM 2 CA GLY A 1 6.191 9.534 -1.213 1.00 0.00 C ATOM 3 C GLY A 1 5.645 9.270 -2.612 1.00 0.00 C ATOM 4 O GLY A 1 5.216 10.203 -3.288 1.00 0.00 O ATOM 0 H2 GLY A 1 7.308 8.706 0.294 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.356 9.742 -0.544 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.808 10.432 -1.241 1.00 0.00 H new ATOM 8 N ILE A 2 5.629 8.013 -3.043 1.00 0.00 N ATOM 9 CA ILE A 2 5.104 7.664 -4.361 1.00 0.00 C ATOM 10 C ILE A 2 4.282 6.385 -4.267 1.00 0.00 C ATOM 11 O ILE A 2 4.546 5.535 -3.422 1.00 0.00 O ATOM 12 CB ILE A 2 6.216 7.487 -5.430 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.233 6.424 -4.998 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.912 8.812 -5.712 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.290 6.129 -6.038 1.00 0.00 C ATOM 0 H ILE A 2 5.972 7.220 -2.501 1.00 0.00 H new ATOM 0 HA ILE A 2 4.479 8.497 -4.682 1.00 0.00 H new ATOM 0 HB ILE A 2 5.742 7.146 -6.351 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.721 6.754 -4.081 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.702 5.502 -4.762 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.687 8.663 -6.464 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.184 9.535 -6.080 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.364 9.188 -4.794 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.971 5.368 -5.658 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.813 5.767 -6.949 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.848 7.039 -6.257 1.00 0.00 H new ATOM 27 N PRO A 3 3.253 6.235 -5.106 1.00 0.00 N ATOM 28 CA PRO A 3 2.399 5.050 -5.075 1.00 0.00 C ATOM 29 C PRO A 3 3.142 3.789 -5.498 1.00 0.00 C ATOM 30 O PRO A 3 3.978 3.821 -6.398 1.00 0.00 O ATOM 31 CB PRO A 3 1.283 5.378 -6.074 1.00 0.00 C ATOM 32 CG PRO A 3 1.861 6.418 -6.972 1.00 0.00 C ATOM 33 CD PRO A 3 2.830 7.204 -6.132 1.00 0.00 C ATOM 0 HA PRO A 3 2.035 4.841 -4.069 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.984 4.493 -6.636 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.393 5.747 -5.564 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.365 5.961 -7.823 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.080 7.064 -7.373 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.675 7.561 -6.721 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.358 8.080 -5.687 1.00 0.00 H new ATOM 41 N CYS A 4 2.839 2.680 -4.835 1.00 0.00 N ATOM 42 CA CYS A 4 3.499 1.411 -5.146 1.00 0.00 C ATOM 43 C CYS A 4 2.792 0.669 -6.280 1.00 0.00 C ATOM 44 O CYS A 4 3.127 -0.472 -6.587 1.00 0.00 O ATOM 45 CB CYS A 4 3.561 0.529 -3.901 1.00 0.00 C ATOM 46 SG CYS A 4 4.514 1.265 -2.538 1.00 0.00 S ATOM 0 H CYS A 4 2.149 2.629 -4.086 1.00 0.00 H new ATOM 0 HA CYS A 4 4.512 1.639 -5.478 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.546 0.327 -3.557 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.004 -0.431 -4.167 1.00 0.00 H new ATOM 51 N GLY A 5 1.835 1.338 -6.913 1.00 0.00 N ATOM 52 CA GLY A 5 1.120 0.744 -8.027 1.00 0.00 C ATOM 53 C GLY A 5 0.187 -0.368 -7.610 1.00 0.00 C ATOM 54 O GLY A 5 -0.030 -1.317 -8.359 1.00 0.00 O ATOM 0 H GLY A 5 1.541 2.285 -6.673 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.547 1.518 -8.537 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.840 0.355 -8.747 1.00 0.00 H new HETATM 58 C GME A 6 -2.226 -0.660 -4.866 1.00 0.00 C HETATM 59 N GME A 6 -0.386 -0.240 -6.424 1.00 0.00 N HETATM 60 O GME A 6 -1.860 0.276 -4.150 1.00 0.00 O HETATM 61 CA GME A 6 -1.322 -1.240 -5.929 1.00 0.00 C HETATM 62 CB GME A 6 -0.609 -2.474 -5.373 1.00 0.00 C HETATM 63 CD GME A 6 0.967 -3.456 -3.663 1.00 0.00 C HETATM 64 CG GME A 6 0.273 -2.204 -4.165 1.00 0.00 C HETATM 65 CX GME A 6 -0.374 -4.807 -2.299 1.00 0.00 C HETATM 66 OE1 GME A 6 1.725 -4.068 -4.443 1.00 0.00 O HETATM 67 OE2 GME A 6 0.723 -3.881 -2.316 1.00 0.00 O HETATM 0 HA GME A 6 -1.923 -1.550 -6.784 1.00 0.00 H new HETATM 0 H3X GME A 6 -1.266 -4.321 -2.694 1.00 0.00 H new HETATM 0 H2X GME A 6 -0.129 -5.673 -2.915 1.00 0.00 H new HETATM 0 H2G GME A 6 1.022 -1.457 -4.426 1.00 0.00 H new HETATM 0 H2B GME A 6 -1.358 -3.218 -5.101 1.00 0.00 H new HETATM 0 H1X GME A 6 -0.561 -5.131 -1.275 1.00 0.00 H new HETATM 0 H1G GME A 6 -0.333 -1.782 -3.363 1.00 0.00 H new HETATM 0 H1B GME A 6 0.002 -2.911 -6.163 1.00 0.00 H new HETATM 0 H GME A 6 -0.406 0.708 -6.047 1.00 0.00 H new ATOM 77 N SER A 7 -3.407 -1.228 -4.778 1.00 0.00 N ATOM 78 CA SER A 7 -4.397 -0.799 -3.811 1.00 0.00 C ATOM 79 C SER A 7 -4.213 -1.540 -2.496 1.00 0.00 C ATOM 80 O SER A 7 -3.354 -2.409 -2.366 1.00 0.00 O ATOM 81 CB SER A 7 -5.801 -1.044 -4.354 1.00 0.00 C ATOM 82 OG SER A 7 -5.844 -0.841 -5.757 1.00 0.00 O ATOM 0 H SER A 7 -3.710 -1.999 -5.373 1.00 0.00 H new ATOM 0 HA SER A 7 -4.266 0.268 -3.632 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.113 -2.062 -4.120 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.507 -0.374 -3.864 1.00 0.00 H new ATOM 0 HG SER A 7 -6.753 -1.005 -6.084 1.00 0.00 H new ATOM 88 N CYS A 8 -5.030 -1.175 -1.534 1.00 0.00 N ATOM 89 CA CYS A 8 -4.996 -1.767 -0.210 1.00 0.00 C ATOM 90 C CYS A 8 -6.420 -1.791 0.352 1.00 0.00 C ATOM 91 O CYS A 8 -6.702 -1.332 1.463 1.00 0.00 O ATOM 92 CB CYS A 8 -4.029 -0.962 0.674 1.00 0.00 C ATOM 93 SG CYS A 8 -3.965 -1.465 2.426 1.00 0.00 S ATOM 0 H CYS A 8 -5.743 -0.454 -1.646 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.632 -2.794 -0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.027 -1.043 0.254 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.310 0.090 0.626 1.00 0.00 H new ATOM 98 N VAL A 9 -7.333 -2.310 -0.461 1.00 0.00 N ATOM 99 CA VAL A 9 -8.737 -2.387 -0.088 1.00 0.00 C ATOM 100 C VAL A 9 -8.995 -3.555 0.851 1.00 0.00 C ATOM 101 O VAL A 9 -9.574 -3.385 1.923 1.00 0.00 O ATOM 102 CB VAL A 9 -9.647 -2.514 -1.329 1.00 0.00 C ATOM 103 CG1 VAL A 9 -11.114 -2.429 -0.935 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.304 -1.444 -2.357 1.00 0.00 C ATOM 0 H VAL A 9 -7.123 -2.685 -1.386 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.977 -1.457 0.428 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.473 -3.491 -1.780 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.736 -2.521 -1.826 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.352 -3.236 -0.242 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.307 -1.469 -0.455 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.956 -1.550 -3.224 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.445 -0.457 -1.916 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.265 -1.558 -2.668 1.00 0.00 H new ATOM 114 N TRP A 10 -8.559 -4.732 0.448 1.00 0.00 N ATOM 115 CA TRP A 10 -8.742 -5.927 1.259 1.00 0.00 C ATOM 116 C TRP A 10 -7.472 -6.255 2.029 1.00 0.00 C ATOM 117 O TRP A 10 -7.471 -6.291 3.257 1.00 0.00 O ATOM 118 CB TRP A 10 -9.142 -7.126 0.388 1.00 0.00 C ATOM 119 CG TRP A 10 -10.512 -7.013 -0.214 1.00 0.00 C ATOM 120 CD1 TRP A 10 -10.981 -6.018 -1.023 1.00 0.00 C ATOM 121 CD2 TRP A 10 -11.594 -7.937 -0.049 1.00 0.00 C ATOM 122 NE1 TRP A 10 -12.285 -6.265 -1.371 1.00 0.00 N ATOM 123 CE2 TRP A 10 -12.685 -7.438 -0.785 1.00 0.00 C ATOM 124 CE3 TRP A 10 -11.745 -9.138 0.650 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -13.909 -8.099 -0.842 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -12.961 -9.793 0.593 1.00 0.00 C ATOM 127 CH2 TRP A 10 -14.028 -9.273 -0.148 1.00 0.00 C ATOM 0 H TRP A 10 -8.075 -4.890 -0.436 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.545 -5.725 1.968 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.412 -7.239 -0.414 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.095 -8.032 0.992 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.408 -5.160 -1.343 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.862 -5.673 -1.968 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.927 -9.547 1.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.734 -7.700 -1.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -13.090 -10.722 1.129 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.965 -9.809 -0.173 1.00 0.00 H new ATOM 138 N ILE A 11 -6.397 -6.494 1.296 1.00 0.00 N ATOM 139 CA ILE A 11 -5.118 -6.824 1.906 1.00 0.00 C ATOM 140 C ILE A 11 -4.325 -5.567 2.250 1.00 0.00 C ATOM 141 O ILE A 11 -4.080 -4.717 1.391 1.00 0.00 O ATOM 142 CB ILE A 11 -4.275 -7.739 0.993 1.00 0.00 C ATOM 143 CG1 ILE A 11 -4.168 -7.147 -0.419 1.00 0.00 C ATOM 144 CG2 ILE A 11 -4.884 -9.133 0.945 1.00 0.00 C ATOM 145 CD1 ILE A 11 -3.249 -7.921 -1.339 1.00 0.00 C ATOM 0 H ILE A 11 -6.384 -6.466 0.276 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.338 -7.362 2.828 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.269 -7.811 1.406 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.163 -7.109 -0.863 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.812 -6.119 -0.346 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.282 -9.771 0.298 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.908 -9.554 1.950 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.899 -9.073 0.552 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.226 -7.441 -2.318 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.243 -7.938 -0.919 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.615 -8.942 -1.444 1.00 0.00 H new ATOM 157 N PRO A 12 -3.924 -5.427 3.520 1.00 0.00 N ATOM 158 CA PRO A 12 -3.167 -4.276 3.982 1.00 0.00 C ATOM 159 C PRO A 12 -1.664 -4.438 3.777 1.00 0.00 C ATOM 160 O PRO A 12 -1.061 -5.434 4.180 1.00 0.00 O ATOM 161 CB PRO A 12 -3.502 -4.224 5.463 1.00 0.00 C ATOM 162 CG PRO A 12 -3.697 -5.651 5.848 1.00 0.00 C ATOM 163 CD PRO A 12 -4.192 -6.375 4.617 1.00 0.00 C ATOM 0 HA PRO A 12 -3.423 -3.369 3.434 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.698 -3.764 6.037 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.401 -3.636 5.647 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.763 -6.086 6.202 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.417 -5.736 6.662 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.665 -7.318 4.469 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.254 -6.611 4.691 1.00 0.00 H new ATOM 171 N CYS A 13 -1.069 -3.440 3.166 1.00 0.00 N ATOM 172 CA CYS A 13 0.360 -3.434 2.908 1.00 0.00 C ATOM 173 C CYS A 13 1.097 -2.714 4.029 1.00 0.00 C ATOM 174 O CYS A 13 1.431 -1.534 3.920 1.00 0.00 O ATOM 175 CB CYS A 13 0.658 -2.786 1.555 1.00 0.00 C ATOM 176 SG CYS A 13 -0.373 -1.328 1.192 1.00 0.00 S ATOM 0 H CYS A 13 -1.557 -2.609 2.833 1.00 0.00 H new ATOM 0 HA CYS A 13 0.713 -4.465 2.874 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.707 -2.493 1.527 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.513 -3.527 0.769 1.00 0.00 H new ATOM 181 N ILE A 14 1.328 -3.429 5.116 1.00 0.00 N ATOM 182 CA ILE A 14 2.019 -2.867 6.268 1.00 0.00 C ATOM 183 C ILE A 14 3.225 -3.728 6.630 1.00 0.00 C ATOM 184 O ILE A 14 4.350 -3.432 6.220 1.00 0.00 O ATOM 185 CB ILE A 14 1.082 -2.734 7.497 1.00 0.00 C ATOM 186 CG1 ILE A 14 -0.130 -1.855 7.165 1.00 0.00 C ATOM 187 CG2 ILE A 14 1.835 -2.161 8.693 1.00 0.00 C ATOM 188 CD1 ILE A 14 0.227 -0.415 6.849 1.00 0.00 C ATOM 0 H ILE A 14 1.047 -4.403 5.227 1.00 0.00 H new ATOM 0 HA ILE A 14 2.352 -1.867 5.992 1.00 0.00 H new ATOM 0 HB ILE A 14 0.727 -3.731 7.756 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.656 -2.285 6.313 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.821 -1.872 8.008 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.158 -2.077 9.543 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.662 -2.821 8.952 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.224 -1.175 8.440 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.681 0.144 6.624 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.726 0.033 7.708 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.893 -0.386 5.987 1.00 0.00 H new ATOM 200 N SER A 15 2.957 -4.785 7.397 1.00 0.00 N ATOM 201 CA SER A 15 3.958 -5.746 7.871 1.00 0.00 C ATOM 202 C SER A 15 4.924 -5.095 8.859 1.00 0.00 C ATOM 203 O SER A 15 4.987 -5.473 10.028 1.00 0.00 O ATOM 204 CB SER A 15 4.724 -6.350 6.688 1.00 0.00 C ATOM 205 OG SER A 15 3.828 -6.871 5.719 1.00 0.00 O ATOM 0 H SER A 15 2.013 -5.004 7.715 1.00 0.00 H new ATOM 0 HA SER A 15 3.435 -6.547 8.393 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.357 -5.588 6.232 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.384 -7.142 7.043 1.00 0.00 H new ATOM 0 HG SER A 15 4.338 -7.250 4.972 1.00 0.00 H new ATOM 211 N SER A 16 5.645 -4.108 8.369 1.00 0.00 N ATOM 212 CA SER A 16 6.613 -3.354 9.155 1.00 0.00 C ATOM 213 C SER A 16 7.212 -2.238 8.300 1.00 0.00 C ATOM 214 O SER A 16 8.363 -1.844 8.485 1.00 0.00 O ATOM 215 CB SER A 16 7.718 -4.283 9.675 1.00 0.00 C ATOM 216 OG SER A 16 8.221 -5.109 8.637 1.00 0.00 O ATOM 0 H SER A 16 5.578 -3.799 7.399 1.00 0.00 H new ATOM 0 HA SER A 16 6.107 -2.911 10.013 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.529 -3.689 10.096 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.326 -4.904 10.481 1.00 0.00 H new ATOM 0 HG SER A 16 8.925 -5.690 8.994 1.00 0.00 H new ATOM 222 N ALA A 17 6.406 -1.745 7.354 1.00 0.00 N ATOM 223 CA ALA A 17 6.806 -0.678 6.435 1.00 0.00 C ATOM 224 C ALA A 17 8.014 -1.080 5.598 1.00 0.00 C ATOM 225 O ALA A 17 8.852 -0.254 5.236 1.00 0.00 O ATOM 226 CB ALA A 17 7.066 0.624 7.184 1.00 0.00 C ATOM 0 H ALA A 17 5.453 -2.078 7.205 1.00 0.00 H new ATOM 0 HA ALA A 17 5.975 -0.511 5.749 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.361 1.398 6.476 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.158 0.933 7.702 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.865 0.473 7.910 1.00 0.00 H new ATOM 232 N ILE A 18 8.074 -2.355 5.275 1.00 0.00 N ATOM 233 CA ILE A 18 9.156 -2.895 4.460 1.00 0.00 C ATOM 234 C ILE A 18 8.650 -3.218 3.061 1.00 0.00 C ATOM 235 O ILE A 18 9.429 -3.414 2.127 1.00 0.00 O ATOM 236 CB ILE A 18 9.781 -4.164 5.084 1.00 0.00 C ATOM 237 CG1 ILE A 18 8.717 -5.248 5.289 1.00 0.00 C ATOM 238 CG2 ILE A 18 10.467 -3.820 6.400 1.00 0.00 C ATOM 239 CD1 ILE A 18 9.281 -6.568 5.771 1.00 0.00 C ATOM 0 H ILE A 18 7.382 -3.047 5.565 1.00 0.00 H new ATOM 0 HA ILE A 18 9.930 -2.129 4.410 1.00 0.00 H new ATOM 0 HB ILE A 18 10.531 -4.557 4.397 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.982 -4.892 6.010 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.189 -5.410 4.349 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.903 -4.722 6.830 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.253 -3.087 6.220 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.736 -3.405 7.094 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.471 -7.287 5.894 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.995 -6.947 5.040 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.784 -6.421 6.727 1.00 0.00 H new ATOM 251 N GLY A 19 7.333 -3.258 2.934 1.00 0.00 N ATOM 252 CA GLY A 19 6.703 -3.543 1.668 1.00 0.00 C ATOM 253 C GLY A 19 5.628 -2.531 1.370 1.00 0.00 C ATOM 254 O GLY A 19 4.497 -2.893 1.056 1.00 0.00 O ATOM 0 H GLY A 19 6.682 -3.095 3.702 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.450 -3.533 0.874 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.272 -4.544 1.687 1.00 0.00 H new ATOM 258 N CYS A 20 6.003 -1.259 1.512 1.00 0.00 N ATOM 259 CA CYS A 20 5.101 -0.126 1.297 1.00 0.00 C ATOM 260 C CYS A 20 4.209 0.088 2.509 1.00 0.00 C ATOM 261 O CYS A 20 4.129 -0.762 3.396 1.00 0.00 O ATOM 262 CB CYS A 20 4.253 -0.307 0.031 1.00 0.00 C ATOM 263 SG CYS A 20 5.226 -0.331 -1.508 1.00 0.00 S ATOM 0 H CYS A 20 6.948 -0.984 1.781 1.00 0.00 H new ATOM 0 HA CYS A 20 5.719 0.761 1.156 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.693 -1.239 0.110 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.523 0.500 -0.024 1.00 0.00 H new ATOM 268 N SER A 21 3.563 1.239 2.555 1.00 0.00 N ATOM 269 CA SER A 21 2.689 1.574 3.659 1.00 0.00 C ATOM 270 C SER A 21 1.289 1.872 3.136 1.00 0.00 C ATOM 271 O SER A 21 1.114 2.688 2.229 1.00 0.00 O ATOM 272 CB SER A 21 3.245 2.781 4.421 1.00 0.00 C ATOM 273 OG SER A 21 2.602 2.941 5.679 1.00 0.00 O ATOM 0 H SER A 21 3.629 1.959 1.836 1.00 0.00 H new ATOM 0 HA SER A 21 2.635 0.728 4.344 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.317 2.656 4.572 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.111 3.683 3.824 1.00 0.00 H new ATOM 0 HG SER A 21 2.979 3.718 6.143 1.00 0.00 H new ATOM 279 N CYS A 22 0.304 1.195 3.705 1.00 0.00 N ATOM 280 CA CYS A 22 -1.084 1.368 3.305 1.00 0.00 C ATOM 281 C CYS A 22 -1.607 2.727 3.760 1.00 0.00 C ATOM 282 O CYS A 22 -1.547 3.061 4.947 1.00 0.00 O ATOM 283 CB CYS A 22 -1.940 0.246 3.900 1.00 0.00 C ATOM 284 SG CYS A 22 -3.698 0.288 3.417 1.00 0.00 S ATOM 0 H CYS A 22 0.442 0.514 4.452 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.143 1.324 2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.518 -0.713 3.599 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.875 0.296 4.987 1.00 0.00 H new ATOM 289 N LYS A 23 -2.113 3.501 2.811 1.00 0.00 N ATOM 290 CA LYS A 23 -2.654 4.828 3.081 1.00 0.00 C ATOM 291 C LYS A 23 -3.828 5.077 2.149 1.00 0.00 C ATOM 292 O LYS A 23 -3.706 4.863 0.953 1.00 0.00 O ATOM 293 CB LYS A 23 -1.585 5.909 2.860 1.00 0.00 C ATOM 294 CG LYS A 23 -0.415 5.835 3.829 1.00 0.00 C ATOM 295 CD LYS A 23 -0.829 6.226 5.238 1.00 0.00 C ATOM 296 CE LYS A 23 0.230 5.841 6.257 1.00 0.00 C ATOM 297 NZ LYS A 23 0.376 4.363 6.367 1.00 0.00 N ATOM 0 H LYS A 23 -2.161 3.227 1.830 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.979 4.875 4.121 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.205 5.826 1.842 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.053 6.890 2.946 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.011 4.823 3.836 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.383 6.494 3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.004 7.301 5.282 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.771 5.739 5.490 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.186 6.281 5.973 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.034 6.254 7.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.505 4.100 7.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.478 3.901 5.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.203 4.054 5.818 1.00 0.00 H new ATOM 311 N SER A 24 -4.958 5.508 2.699 1.00 0.00 N ATOM 312 CA SER A 24 -6.162 5.775 1.902 1.00 0.00 C ATOM 313 C SER A 24 -6.521 4.571 1.033 1.00 0.00 C ATOM 314 O SER A 24 -6.913 4.702 -0.125 1.00 0.00 O ATOM 315 CB SER A 24 -5.960 7.027 1.046 1.00 0.00 C ATOM 316 OG SER A 24 -5.548 8.123 1.850 1.00 0.00 O ATOM 0 H SER A 24 -5.071 5.682 3.698 1.00 0.00 H new ATOM 0 HA SER A 24 -6.995 5.951 2.582 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.212 6.832 0.278 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.888 7.276 0.531 1.00 0.00 H new ATOM 0 HG SER A 24 -5.422 8.914 1.285 1.00 0.00 H new ATOM 322 N LYS A 25 -6.373 3.403 1.636 1.00 0.00 N ATOM 323 CA LYS A 25 -6.653 2.117 1.000 1.00 0.00 C ATOM 324 C LYS A 25 -5.863 1.896 -0.291 1.00 0.00 C ATOM 325 O LYS A 25 -6.311 1.177 -1.188 1.00 0.00 O ATOM 326 CB LYS A 25 -8.149 1.918 0.768 1.00 0.00 C ATOM 327 CG LYS A 25 -8.877 1.504 2.033 1.00 0.00 C ATOM 328 CD LYS A 25 -10.044 0.581 1.734 1.00 0.00 C ATOM 329 CE LYS A 25 -10.387 -0.273 2.945 1.00 0.00 C ATOM 330 NZ LYS A 25 -9.250 -1.155 3.339 1.00 0.00 N ATOM 0 H LYS A 25 -6.049 3.316 2.599 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.312 1.358 1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.582 2.844 0.388 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.298 1.158 0.001 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.181 1.004 2.706 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.239 2.392 2.551 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.913 1.171 1.442 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.797 -0.062 0.889 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.653 0.373 3.782 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.262 -0.884 2.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.514 -2.150 3.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.417 -0.927 2.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.025 -1.004 4.343 1.00 0.00 H new ATOM 344 N VAL A 26 -4.666 2.458 -0.344 1.00 0.00 N ATOM 345 CA VAL A 26 -3.759 2.285 -1.472 1.00 0.00 C ATOM 346 C VAL A 26 -2.342 2.230 -0.923 1.00 0.00 C ATOM 347 O VAL A 26 -2.060 2.810 0.124 1.00 0.00 O ATOM 348 CB VAL A 26 -3.874 3.392 -2.558 1.00 0.00 C ATOM 349 CG1 VAL A 26 -5.198 3.292 -3.300 1.00 0.00 C ATOM 350 CG2 VAL A 26 -3.705 4.781 -1.968 1.00 0.00 C ATOM 0 H VAL A 26 -4.292 3.051 0.397 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.033 1.360 -1.980 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.063 3.230 -3.267 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.253 4.077 -4.054 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.271 2.318 -3.785 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.020 3.408 -2.594 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.792 5.526 -2.759 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.478 4.955 -1.219 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.723 4.861 -1.501 1.00 0.00 H new ATOM 360 N CYS A 27 -1.460 1.499 -1.575 1.00 0.00 N ATOM 361 CA CYS A 27 -0.106 1.374 -1.069 1.00 0.00 C ATOM 362 C CYS A 27 0.800 2.464 -1.599 1.00 0.00 C ATOM 363 O CYS A 27 0.805 2.777 -2.794 1.00 0.00 O ATOM 364 CB CYS A 27 0.473 0.011 -1.390 1.00 0.00 C ATOM 365 SG CYS A 27 -0.570 -1.369 -0.826 1.00 0.00 S ATOM 0 H CYS A 27 -1.649 0.991 -2.439 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.163 1.485 0.014 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.618 -0.069 -2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.457 -0.075 -0.929 1.00 0.00 H new ATOM 370 N TYR A 28 1.565 3.032 -0.689 1.00 0.00 N ATOM 371 CA TYR A 28 2.496 4.102 -1.005 1.00 0.00 C ATOM 372 C TYR A 28 3.833 3.896 -0.335 1.00 0.00 C ATOM 373 O TYR A 28 3.923 3.305 0.744 1.00 0.00 O ATOM 374 CB TYR A 28 1.943 5.453 -0.576 1.00 0.00 C ATOM 375 CG TYR A 28 1.188 6.172 -1.654 1.00 0.00 C ATOM 376 CD1 TYR A 28 0.002 5.673 -2.162 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.681 7.354 -2.171 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.673 6.337 -3.162 1.00 0.00 C ATOM 379 CE2 TYR A 28 1.017 8.026 -3.167 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.163 7.516 -3.662 1.00 0.00 C ATOM 381 OH TYR A 28 -0.833 8.182 -4.663 1.00 0.00 O ATOM 0 H TYR A 28 1.560 2.765 0.295 1.00 0.00 H new ATOM 0 HA TYR A 28 2.632 4.085 -2.086 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.285 5.309 0.281 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.768 6.083 -0.242 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.400 4.751 -1.769 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.606 7.757 -1.785 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.597 5.936 -3.552 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.417 8.949 -3.560 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.341 8.995 -4.901 1.00 0.00 H new ATOM 391 N ARG A 29 4.870 4.387 -0.985 1.00 0.00 N ATOM 392 CA ARG A 29 6.212 4.272 -0.469 1.00 0.00 C ATOM 393 C ARG A 29 7.071 5.401 -0.976 1.00 0.00 C ATOM 394 O ARG A 29 6.956 5.806 -2.118 1.00 0.00 O ATOM 395 CB ARG A 29 6.807 2.951 -0.878 1.00 0.00 C ATOM 396 CG ARG A 29 8.086 2.589 -0.145 1.00 0.00 C ATOM 397 CD ARG A 29 8.484 1.149 -0.411 1.00 0.00 C ATOM 398 NE ARG A 29 9.578 0.717 0.457 1.00 0.00 N ATOM 399 CZ ARG A 29 9.968 -0.551 0.587 1.00 0.00 C ATOM 400 NH1 ARG A 29 9.366 -1.507 -0.114 1.00 0.00 N ATOM 401 NH2 ARG A 29 10.959 -0.864 1.414 1.00 0.00 N ATOM 0 H ARG A 29 4.803 4.873 -1.879 1.00 0.00 H new ATOM 0 HA ARG A 29 6.173 4.326 0.619 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.070 2.166 -0.709 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.009 2.973 -1.949 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.889 3.255 -0.460 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.949 2.739 0.926 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.622 0.500 -0.259 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.784 1.042 -1.454 1.00 0.00 H new ATOM 0 HE ARG A 29 10.072 1.428 0.995 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.606 -1.270 -0.751 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.665 -2.477 -0.014 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.424 -0.133 1.952 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.255 -1.835 1.511 1.00 0.00 H new ATOM 415 N ASN A 30 7.932 5.878 -0.108 1.00 0.00 N ATOM 416 CA ASN A 30 8.860 6.972 -0.421 1.00 0.00 C ATOM 417 C ASN A 30 8.165 8.126 -1.136 1.00 0.00 C ATOM 418 O ASN A 30 8.699 8.713 -2.073 1.00 0.00 O ATOM 419 CB ASN A 30 10.045 6.465 -1.253 1.00 0.00 C ATOM 420 CG ASN A 30 11.012 5.621 -0.444 1.00 0.00 C ATOM 421 OD1 ASN A 30 10.640 4.596 0.126 1.00 0.00 O ATOM 422 ND2 ASN A 30 12.264 6.049 -0.391 1.00 0.00 N ATOM 0 H ASN A 30 8.019 5.525 0.845 1.00 0.00 H new ATOM 0 HA ASN A 30 9.235 7.352 0.529 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.670 5.877 -2.091 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.578 7.317 -1.675 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.961 5.523 0.137 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.532 6.904 -0.878 1.00 0.00 H new TER 429 ASN A 30