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+ 180:sc= 0.296 (180deg=0.296) USER MOD Single : A 4 SER OG : rot -66:sc= 0.221 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0105 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.0113 F(o=-0.64,f=-0.011) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 64:sc= 0.308 USER MOD Single : A 27 ASN : amide:sc= -0.101 K(o=-0.1,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.803 -1.231 2.359 1.00 0.00 N ATOM 2 CA CYS A 1 6.385 -0.770 1.060 1.00 0.00 C ATOM 3 C CYS A 1 6.328 0.761 1.072 1.00 0.00 C ATOM 4 O CYS A 1 7.314 1.419 0.800 1.00 0.00 O ATOM 5 CB CYS A 1 5.545 -1.336 -0.091 1.00 0.00 C ATOM 6 SG CYS A 1 6.126 -2.813 -0.959 1.00 0.00 S ATOM 0 H3 CYS A 1 5.820 -2.270 2.398 1.00 0.00 H new ATOM 0 HA CYS A 1 7.412 -1.110 0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.553 -1.555 0.303 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.426 -0.545 -0.831 1.00 0.00 H new ATOM 11 N GLY A 2 5.162 1.272 1.390 1.00 0.00 N ATOM 12 CA GLY A 2 4.951 2.743 1.447 1.00 0.00 C ATOM 13 C GLY A 2 3.987 3.037 2.595 1.00 0.00 C ATOM 14 O GLY A 2 4.410 3.241 3.717 1.00 0.00 O ATOM 0 H GLY A 2 4.337 0.717 1.615 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.899 3.258 1.604 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.543 3.106 0.504 1.00 0.00 H new ATOM 18 N GLU A 3 2.719 3.038 2.262 1.00 0.00 N ATOM 19 CA GLU A 3 1.622 3.308 3.240 1.00 0.00 C ATOM 20 C GLU A 3 0.257 3.362 2.537 1.00 0.00 C ATOM 21 O GLU A 3 0.137 2.985 1.389 1.00 0.00 O ATOM 22 CB GLU A 3 1.890 4.650 3.936 1.00 0.00 C ATOM 23 CG GLU A 3 2.031 4.429 5.450 1.00 0.00 C ATOM 24 CD GLU A 3 0.642 4.195 6.073 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.245 3.041 6.110 1.00 0.00 O ATOM 26 OE2 GLU A 3 0.053 5.185 6.474 1.00 0.00 O ATOM 0 H GLU A 3 2.389 2.855 1.314 1.00 0.00 H new ATOM 0 HA GLU A 3 1.600 2.500 3.971 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.799 5.102 3.538 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.074 5.344 3.734 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.676 3.572 5.643 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.506 5.295 5.911 1.00 0.00 H new ATOM 33 N SER A 4 -0.725 3.842 3.263 1.00 0.00 N ATOM 34 CA SER A 4 -2.124 3.969 2.749 1.00 0.00 C ATOM 35 C SER A 4 -2.237 4.426 1.297 1.00 0.00 C ATOM 36 O SER A 4 -1.460 5.219 0.801 1.00 0.00 O ATOM 37 CB SER A 4 -2.911 4.957 3.626 1.00 0.00 C ATOM 38 OG SER A 4 -2.499 4.691 4.961 1.00 0.00 O ATOM 0 H SER A 4 -0.608 4.162 4.224 1.00 0.00 H new ATOM 0 HA SER A 4 -2.535 2.961 2.793 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.695 5.988 3.347 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.985 4.814 3.511 1.00 0.00 H new ATOM 0 HG SER A 4 -2.794 3.794 5.222 1.00 0.00 H new ATOM 44 N CYS A 5 -3.246 3.869 0.688 1.00 0.00 N ATOM 45 CA CYS A 5 -3.587 4.130 -0.732 1.00 0.00 C ATOM 46 C CYS A 5 -5.059 4.565 -0.834 1.00 0.00 C ATOM 47 O CYS A 5 -5.744 4.287 -1.800 1.00 0.00 O ATOM 48 CB CYS A 5 -3.282 2.816 -1.483 1.00 0.00 C ATOM 49 SG CYS A 5 -3.397 1.292 -0.512 1.00 0.00 S ATOM 0 H CYS A 5 -3.877 3.211 1.145 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.009 4.942 -1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.968 2.737 -2.326 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.275 2.884 -1.896 1.00 0.00 H new ATOM 54 N VAL A 6 -5.481 5.251 0.197 1.00 0.00 N ATOM 55 CA VAL A 6 -6.884 5.762 0.286 1.00 0.00 C ATOM 56 C VAL A 6 -7.013 7.059 -0.526 1.00 0.00 C ATOM 57 O VAL A 6 -7.657 7.086 -1.557 1.00 0.00 O ATOM 58 CB VAL A 6 -7.230 6.018 1.779 1.00 0.00 C ATOM 59 CG1 VAL A 6 -8.671 6.572 1.907 1.00 0.00 C ATOM 60 CG2 VAL A 6 -7.138 4.694 2.553 1.00 0.00 C ATOM 0 H VAL A 6 -4.898 5.484 1.001 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.578 5.028 -0.124 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.527 6.745 2.186 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.901 6.747 2.958 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.751 7.510 1.357 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.376 5.849 1.496 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.380 4.868 3.601 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.843 3.977 2.132 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.126 4.297 2.475 1.00 0.00 H new ATOM 70 N TRP A 7 -6.386 8.090 -0.016 1.00 0.00 N ATOM 71 CA TRP A 7 -6.402 9.432 -0.668 1.00 0.00 C ATOM 72 C TRP A 7 -5.886 9.348 -2.106 1.00 0.00 C ATOM 73 O TRP A 7 -6.428 9.957 -3.008 1.00 0.00 O ATOM 74 CB TRP A 7 -5.517 10.373 0.151 1.00 0.00 C ATOM 75 CG TRP A 7 -5.833 11.825 -0.228 1.00 0.00 C ATOM 76 CD1 TRP A 7 -5.095 12.605 -1.075 1.00 0.00 C ATOM 77 CD2 TRP A 7 -6.896 12.554 0.218 1.00 0.00 C ATOM 78 NE1 TRP A 7 -5.739 13.748 -1.098 1.00 0.00 N ATOM 79 CE2 TRP A 7 -6.828 13.821 -0.360 1.00 0.00 C ATOM 80 CE3 TRP A 7 -7.942 12.243 1.086 1.00 0.00 C ATOM 81 CZ2 TRP A 7 -7.802 14.774 -0.072 1.00 0.00 C ATOM 82 CZ3 TRP A 7 -8.916 13.196 1.374 1.00 0.00 C ATOM 83 CH2 TRP A 7 -8.846 14.461 0.795 1.00 0.00 C ATOM 0 H TRP A 7 -5.849 8.053 0.850 1.00 0.00 H new ATOM 0 HA TRP A 7 -7.425 9.806 -0.704 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.689 10.217 1.216 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.465 10.157 -0.037 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.191 12.341 -1.603 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -5.414 14.537 -1.657 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -7.997 11.262 1.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -7.748 15.755 -0.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -9.726 12.954 2.046 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -9.602 15.199 1.019 1.00 0.00 H new ATOM 94 N ILE A 8 -4.840 8.579 -2.247 1.00 0.00 N ATOM 95 CA ILE A 8 -4.196 8.369 -3.569 1.00 0.00 C ATOM 96 C ILE A 8 -3.551 6.965 -3.579 1.00 0.00 C ATOM 97 O ILE A 8 -2.645 6.718 -2.807 1.00 0.00 O ATOM 98 CB ILE A 8 -3.126 9.493 -3.792 1.00 0.00 C ATOM 99 CG1 ILE A 8 -2.352 9.220 -5.116 1.00 0.00 C ATOM 100 CG2 ILE A 8 -2.130 9.589 -2.601 1.00 0.00 C ATOM 101 CD1 ILE A 8 -1.622 10.495 -5.576 1.00 0.00 C ATOM 0 H ILE A 8 -4.396 8.076 -1.478 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.924 8.424 -4.379 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.648 10.447 -3.859 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.633 8.414 -4.966 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.045 8.889 -5.890 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.405 10.380 -2.796 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.678 9.816 -1.686 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.608 8.639 -2.486 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.084 10.292 -6.502 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.349 11.290 -5.745 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.915 10.807 -4.807 1.00 0.00 H new ATOM 113 N PRO A 9 -4.021 6.078 -4.432 1.00 0.00 N ATOM 114 CA PRO A 9 -3.432 4.715 -4.558 1.00 0.00 C ATOM 115 C PRO A 9 -1.997 4.791 -5.092 1.00 0.00 C ATOM 116 O PRO A 9 -1.686 5.635 -5.910 1.00 0.00 O ATOM 117 CB PRO A 9 -4.355 3.939 -5.497 1.00 0.00 C ATOM 118 CG PRO A 9 -5.377 4.938 -6.066 1.00 0.00 C ATOM 119 CD PRO A 9 -5.170 6.290 -5.363 1.00 0.00 C ATOM 0 HA PRO A 9 -3.363 4.213 -3.593 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.783 3.475 -6.301 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.861 3.136 -4.961 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.245 5.045 -7.143 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.393 4.577 -5.904 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.952 7.079 -6.083 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.066 6.592 -4.820 1.00 0.00 H new ATOM 127 N CYS A 10 -1.172 3.898 -4.604 1.00 0.00 N ATOM 128 CA CYS A 10 0.257 3.864 -5.044 1.00 0.00 C ATOM 129 C CYS A 10 0.342 3.545 -6.543 1.00 0.00 C ATOM 130 O CYS A 10 -0.535 2.903 -7.088 1.00 0.00 O ATOM 131 CB CYS A 10 1.013 2.790 -4.251 1.00 0.00 C ATOM 132 SG CYS A 10 0.141 1.266 -3.807 1.00 0.00 S ATOM 0 H CYS A 10 -1.428 3.189 -3.917 1.00 0.00 H new ATOM 0 HA CYS A 10 0.706 4.840 -4.861 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.894 2.511 -4.829 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.369 3.249 -3.328 1.00 0.00 H new ATOM 137 N ILE A 11 1.403 4.010 -7.152 1.00 0.00 N ATOM 138 CA ILE A 11 1.626 3.782 -8.614 1.00 0.00 C ATOM 139 C ILE A 11 2.795 2.809 -8.815 1.00 0.00 C ATOM 140 O ILE A 11 2.670 1.823 -9.516 1.00 0.00 O ATOM 141 CB ILE A 11 1.930 5.136 -9.287 1.00 0.00 C ATOM 142 CG1 ILE A 11 0.877 6.228 -8.900 1.00 0.00 C ATOM 143 CG2 ILE A 11 2.002 4.971 -10.827 1.00 0.00 C ATOM 144 CD1 ILE A 11 -0.566 5.798 -9.254 1.00 0.00 C ATOM 0 H ILE A 11 2.137 4.547 -6.691 1.00 0.00 H new ATOM 0 HA ILE A 11 0.734 3.346 -9.065 1.00 0.00 H new ATOM 0 HB ILE A 11 2.900 5.474 -8.922 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.942 6.431 -7.831 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.114 7.158 -9.416 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.217 5.936 -11.287 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.792 4.264 -11.081 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.048 4.597 -11.198 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.261 6.587 -8.967 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.640 5.621 -10.327 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.815 4.882 -8.717 1.00 0.00 H new ATOM 156 N SER A 12 3.898 3.126 -8.185 1.00 0.00 N ATOM 157 CA SER A 12 5.120 2.282 -8.282 1.00 0.00 C ATOM 158 C SER A 12 4.902 0.960 -7.539 1.00 0.00 C ATOM 159 O SER A 12 5.008 -0.108 -8.113 1.00 0.00 O ATOM 160 CB SER A 12 6.293 3.059 -7.669 1.00 0.00 C ATOM 161 OG SER A 12 6.429 4.200 -8.506 1.00 0.00 O ATOM 0 H SER A 12 4.001 3.952 -7.596 1.00 0.00 H new ATOM 0 HA SER A 12 5.339 2.051 -9.325 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.087 3.344 -6.637 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.205 2.462 -7.658 1.00 0.00 H new ATOM 0 HG SER A 12 7.165 4.759 -8.180 1.00 0.00 H new ATOM 167 N ALA A 13 4.599 1.091 -6.272 1.00 0.00 N ATOM 168 CA ALA A 13 4.352 -0.091 -5.397 1.00 0.00 C ATOM 169 C ALA A 13 3.118 -0.894 -5.844 1.00 0.00 C ATOM 170 O ALA A 13 2.900 -1.991 -5.371 1.00 0.00 O ATOM 171 CB ALA A 13 4.168 0.411 -3.957 1.00 0.00 C ATOM 0 H ALA A 13 4.511 1.990 -5.799 1.00 0.00 H new ATOM 0 HA ALA A 13 5.206 -0.766 -5.465 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.986 -0.437 -3.297 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.069 0.934 -3.636 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.319 1.093 -3.915 1.00 0.00 H new ATOM 177 N ALA A 14 2.348 -0.328 -6.742 1.00 0.00 N ATOM 178 CA ALA A 14 1.121 -1.017 -7.253 1.00 0.00 C ATOM 179 C ALA A 14 1.473 -2.386 -7.857 1.00 0.00 C ATOM 180 O ALA A 14 0.828 -3.375 -7.568 1.00 0.00 O ATOM 181 CB ALA A 14 0.463 -0.130 -8.319 1.00 0.00 C ATOM 0 H ALA A 14 2.520 0.592 -7.147 1.00 0.00 H new ATOM 0 HA ALA A 14 0.432 -1.181 -6.424 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.433 -0.622 -8.699 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.191 0.829 -7.877 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.163 0.034 -9.139 1.00 0.00 H new ATOM 187 N LEU A 15 2.492 -2.391 -8.682 1.00 0.00 N ATOM 188 CA LEU A 15 2.952 -3.642 -9.344 1.00 0.00 C ATOM 189 C LEU A 15 3.575 -4.613 -8.330 1.00 0.00 C ATOM 190 O LEU A 15 3.022 -5.663 -8.065 1.00 0.00 O ATOM 191 CB LEU A 15 3.975 -3.255 -10.425 1.00 0.00 C ATOM 192 CG LEU A 15 3.276 -2.803 -11.739 1.00 0.00 C ATOM 193 CD1 LEU A 15 2.756 -4.026 -12.529 1.00 0.00 C ATOM 194 CD2 LEU A 15 2.121 -1.799 -11.502 1.00 0.00 C ATOM 0 H LEU A 15 3.032 -1.561 -8.926 1.00 0.00 H new ATOM 0 HA LEU A 15 2.102 -4.156 -9.793 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.610 -2.450 -10.054 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.626 -4.105 -10.632 1.00 0.00 H new ATOM 0 HG LEU A 15 4.035 -2.283 -12.323 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.270 -3.688 -13.445 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.592 -4.679 -12.781 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.038 -4.575 -11.919 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.676 -1.524 -12.458 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.363 -2.259 -10.868 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.510 -0.906 -11.013 1.00 0.00 H new ATOM 206 N GLY A 16 4.707 -4.221 -7.798 1.00 0.00 N ATOM 207 CA GLY A 16 5.436 -5.056 -6.796 1.00 0.00 C ATOM 208 C GLY A 16 4.538 -5.373 -5.598 1.00 0.00 C ATOM 209 O GLY A 16 4.113 -6.497 -5.414 1.00 0.00 O ATOM 0 H GLY A 16 5.165 -3.338 -8.022 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.769 -5.983 -7.262 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.329 -4.530 -6.458 1.00 0.00 H new ATOM 213 N CYS A 17 4.282 -4.352 -4.822 1.00 0.00 N ATOM 214 CA CYS A 17 3.418 -4.494 -3.611 1.00 0.00 C ATOM 215 C CYS A 17 1.940 -4.533 -4.049 1.00 0.00 C ATOM 216 O CYS A 17 1.654 -4.568 -5.231 1.00 0.00 O ATOM 217 CB CYS A 17 3.698 -3.292 -2.692 1.00 0.00 C ATOM 218 SG CYS A 17 5.340 -2.535 -2.798 1.00 0.00 S ATOM 0 H CYS A 17 4.641 -3.410 -4.979 1.00 0.00 H new ATOM 0 HA CYS A 17 3.633 -5.417 -3.072 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.957 -2.522 -2.907 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.538 -3.610 -1.662 1.00 0.00 H new ATOM 223 N SER A 18 1.046 -4.526 -3.091 1.00 0.00 N ATOM 224 CA SER A 18 -0.419 -4.561 -3.408 1.00 0.00 C ATOM 225 C SER A 18 -1.215 -3.813 -2.332 1.00 0.00 C ATOM 226 O SER A 18 -1.052 -4.063 -1.152 1.00 0.00 O ATOM 227 CB SER A 18 -0.896 -6.020 -3.469 1.00 0.00 C ATOM 228 OG SER A 18 -0.309 -6.535 -4.655 1.00 0.00 O ATOM 0 H SER A 18 1.268 -4.497 -2.096 1.00 0.00 H new ATOM 0 HA SER A 18 -0.582 -4.077 -4.371 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.574 -6.580 -2.591 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.984 -6.081 -3.505 1.00 0.00 H new ATOM 0 HG SER A 18 -0.567 -7.474 -4.767 1.00 0.00 H new ATOM 234 N CYS A 19 -2.061 -2.916 -2.775 1.00 0.00 N ATOM 235 CA CYS A 19 -2.891 -2.126 -1.816 1.00 0.00 C ATOM 236 C CYS A 19 -4.016 -2.983 -1.224 1.00 0.00 C ATOM 237 O CYS A 19 -4.805 -3.565 -1.944 1.00 0.00 O ATOM 238 CB CYS A 19 -3.501 -0.917 -2.536 1.00 0.00 C ATOM 239 SG CYS A 19 -4.641 0.092 -1.556 1.00 0.00 S ATOM 0 H CYS A 19 -2.212 -2.697 -3.760 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.246 -1.791 -1.004 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.689 -0.279 -2.885 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.030 -1.273 -3.420 1.00 0.00 H new ATOM 244 N LYS A 20 -4.038 -3.026 0.083 1.00 0.00 N ATOM 245 CA LYS A 20 -5.066 -3.811 0.828 1.00 0.00 C ATOM 246 C LYS A 20 -5.223 -3.199 2.227 1.00 0.00 C ATOM 247 O LYS A 20 -4.243 -2.858 2.861 1.00 0.00 O ATOM 248 CB LYS A 20 -4.599 -5.282 0.932 1.00 0.00 C ATOM 249 CG LYS A 20 -5.833 -6.211 0.909 1.00 0.00 C ATOM 250 CD LYS A 20 -5.479 -7.564 1.558 1.00 0.00 C ATOM 251 CE LYS A 20 -6.748 -8.425 1.633 1.00 0.00 C ATOM 252 NZ LYS A 20 -6.421 -9.762 2.203 1.00 0.00 N ATOM 0 H LYS A 20 -3.370 -2.537 0.679 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.025 -3.783 0.310 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.932 -5.523 0.104 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.033 -5.432 1.852 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.660 -5.746 1.445 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.165 -6.365 -0.118 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.712 -8.073 0.975 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.069 -7.408 2.556 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.498 -7.930 2.251 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.179 -8.540 0.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.285 -10.340 2.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.721 -10.236 1.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.029 -9.645 3.159 1.00 0.00 H new ATOM 266 N ASN A 21 -6.457 -3.082 2.655 1.00 0.00 N ATOM 267 CA ASN A 21 -6.784 -2.503 4.001 1.00 0.00 C ATOM 268 C ASN A 21 -6.071 -1.152 4.206 1.00 0.00 C ATOM 269 O ASN A 21 -5.257 -0.995 5.096 1.00 0.00 O ATOM 270 CB ASN A 21 -6.358 -3.525 5.096 1.00 0.00 C ATOM 271 CG ASN A 21 -7.086 -4.855 4.867 1.00 0.00 C ATOM 272 OD1 ASN A 21 -6.614 -5.689 3.981 1.00 0.00 O flip ATOM 273 ND2 ASN A 21 -8.088 -5.149 5.490 1.00 0.00 N flip ATOM 0 H ASN A 21 -7.273 -3.371 2.115 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.856 -2.317 4.069 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.279 -3.679 5.065 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.596 -3.134 6.085 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.464 -4.504 6.185 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.552 -6.041 5.318 1.00 0.00 H new ATOM 280 N LYS A 22 -6.423 -0.225 3.345 1.00 0.00 N ATOM 281 CA LYS A 22 -5.863 1.169 3.344 1.00 0.00 C ATOM 282 C LYS A 22 -4.357 1.253 3.675 1.00 0.00 C ATOM 283 O LYS A 22 -3.918 2.077 4.455 1.00 0.00 O ATOM 284 CB LYS A 22 -6.697 2.039 4.351 1.00 0.00 C ATOM 285 CG LYS A 22 -6.709 1.461 5.786 1.00 0.00 C ATOM 286 CD LYS A 22 -7.356 2.487 6.737 1.00 0.00 C ATOM 287 CE LYS A 22 -7.397 1.906 8.159 1.00 0.00 C ATOM 288 NZ LYS A 22 -8.084 2.862 9.072 1.00 0.00 N ATOM 0 H LYS A 22 -7.109 -0.387 2.608 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.948 1.549 2.326 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.287 3.049 4.376 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.722 2.120 3.990 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.265 0.524 5.809 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.693 1.237 6.110 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.788 3.417 6.728 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.365 2.726 6.400 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.921 0.950 8.157 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.384 1.714 8.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.110 2.466 10.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.567 3.764 9.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.055 3.024 8.738 1.00 0.00 H new ATOM 302 N VAL A 23 -3.620 0.365 3.054 1.00 0.00 N ATOM 303 CA VAL A 23 -2.145 0.279 3.229 1.00 0.00 C ATOM 304 C VAL A 23 -1.551 -0.269 1.920 1.00 0.00 C ATOM 305 O VAL A 23 -2.099 -1.203 1.369 1.00 0.00 O ATOM 306 CB VAL A 23 -1.886 -0.649 4.468 1.00 0.00 C ATOM 307 CG1 VAL A 23 -1.164 -1.973 4.118 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.061 0.133 5.504 1.00 0.00 C ATOM 0 H VAL A 23 -4.000 -0.328 2.409 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.669 1.240 3.423 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.860 -0.933 4.866 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.021 -2.560 5.025 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.768 -2.541 3.410 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.194 -1.752 3.672 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.873 -0.499 6.372 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.111 0.433 5.061 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.613 1.020 5.814 1.00 0.00 H new ATOM 318 N CYS A 24 -0.466 0.305 1.452 1.00 0.00 N ATOM 319 CA CYS A 24 0.150 -0.196 0.178 1.00 0.00 C ATOM 320 C CYS A 24 1.408 -1.014 0.490 1.00 0.00 C ATOM 321 O CYS A 24 2.509 -0.626 0.148 1.00 0.00 O ATOM 322 CB CYS A 24 0.534 0.988 -0.747 1.00 0.00 C ATOM 323 SG CYS A 24 1.278 0.498 -2.324 1.00 0.00 S ATOM 0 H CYS A 24 0.016 1.090 1.891 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.583 -0.823 -0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.359 1.579 -0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.232 1.636 -0.216 1.00 0.00 H new ATOM 328 N TYR A 25 1.201 -2.132 1.140 1.00 0.00 N ATOM 329 CA TYR A 25 2.331 -3.035 1.513 1.00 0.00 C ATOM 330 C TYR A 25 2.311 -4.262 0.609 1.00 0.00 C ATOM 331 O TYR A 25 1.338 -4.515 -0.073 1.00 0.00 O ATOM 332 CB TYR A 25 2.183 -3.483 2.974 1.00 0.00 C ATOM 333 CG TYR A 25 2.213 -2.300 3.970 1.00 0.00 C ATOM 334 CD1 TYR A 25 2.624 -1.021 3.617 1.00 0.00 C ATOM 335 CD2 TYR A 25 1.815 -2.522 5.274 1.00 0.00 C ATOM 336 CE1 TYR A 25 2.633 -0.005 4.544 1.00 0.00 C ATOM 337 CE2 TYR A 25 1.824 -1.501 6.200 1.00 0.00 C ATOM 338 CZ TYR A 25 2.233 -0.233 5.842 1.00 0.00 C ATOM 339 OH TYR A 25 2.239 0.793 6.764 1.00 0.00 O ATOM 0 H TYR A 25 0.281 -2.462 1.432 1.00 0.00 H new ATOM 0 HA TYR A 25 3.273 -2.499 1.395 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.245 -4.025 3.090 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.986 -4.179 3.219 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.940 -0.822 2.604 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.492 -3.509 5.572 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.957 0.983 4.251 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.508 -1.695 7.214 1.00 0.00 H new ATOM 0 HH TYR A 25 1.598 1.482 6.491 1.00 0.00 H new ATOM 349 N ARG A 26 3.394 -4.994 0.633 1.00 0.00 N ATOM 350 CA ARG A 26 3.490 -6.227 -0.209 1.00 0.00 C ATOM 351 C ARG A 26 2.954 -7.412 0.611 1.00 0.00 C ATOM 352 O ARG A 26 3.420 -8.530 0.503 1.00 0.00 O ATOM 353 CB ARG A 26 4.975 -6.438 -0.605 1.00 0.00 C ATOM 354 CG ARG A 26 5.897 -6.384 0.644 1.00 0.00 C ATOM 355 CD ARG A 26 7.167 -7.231 0.390 1.00 0.00 C ATOM 356 NE ARG A 26 7.595 -7.875 1.672 1.00 0.00 N ATOM 357 CZ ARG A 26 6.931 -8.875 2.200 1.00 0.00 C ATOM 358 NH1 ARG A 26 5.857 -9.340 1.621 1.00 0.00 N ATOM 359 NH2 ARG A 26 7.373 -9.385 3.316 1.00 0.00 N ATOM 0 H ARG A 26 4.218 -4.792 1.199 1.00 0.00 H new ATOM 0 HA ARG A 26 2.900 -6.137 -1.121 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.089 -7.400 -1.104 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.277 -5.671 -1.318 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.173 -5.352 0.860 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.365 -6.761 1.518 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.966 -7.992 -0.364 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.967 -6.601 0.001 1.00 0.00 H new ATOM 0 HE ARG A 26 8.427 -7.526 2.148 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.527 -8.925 0.750 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.348 -10.118 2.040 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.213 -9.005 3.753 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.879 -10.164 3.752 1.00 0.00 H new ATOM 373 N ASN A 27 1.964 -7.092 1.411 1.00 0.00 N ATOM 374 CA ASN A 27 1.284 -8.076 2.306 1.00 0.00 C ATOM 375 C ASN A 27 2.318 -8.859 3.131 1.00 0.00 C ATOM 376 O ASN A 27 2.310 -10.075 3.176 1.00 0.00 O ATOM 377 CB ASN A 27 0.427 -9.017 1.416 1.00 0.00 C ATOM 378 CG ASN A 27 -0.606 -8.168 0.660 1.00 0.00 C ATOM 379 OD1 ASN A 27 -0.301 -7.533 -0.331 1.00 0.00 O ATOM 380 ND2 ASN A 27 -1.837 -8.126 1.092 1.00 0.00 N ATOM 0 H ASN A 27 1.586 -6.147 1.480 1.00 0.00 H new ATOM 0 HA ASN A 27 0.638 -7.564 3.019 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.062 -9.555 0.713 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.074 -9.765 2.030 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.532 -7.565 0.599 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.104 -8.655 1.922 1.00 0.00 H new ATOM 387 N GLY A 28 3.187 -8.107 3.763 1.00 0.00 N ATOM 388 CA GLY A 28 4.249 -8.726 4.603 1.00 0.00 C ATOM 389 C GLY A 28 5.257 -7.709 5.152 1.00 0.00 C ATOM 390 O GLY A 28 5.809 -7.921 6.215 1.00 0.00 O ATOM 0 H GLY A 28 3.203 -7.088 3.730 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.783 -9.252 5.436 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.781 -9.472 4.013 1.00 0.00 H new ATOM 394 N ILE A 29 5.474 -6.640 4.425 1.00 0.00 N ATOM 395 CA ILE A 29 6.441 -5.590 4.877 1.00 0.00 C ATOM 396 C ILE A 29 5.991 -4.216 4.336 1.00 0.00 C ATOM 397 O ILE A 29 5.436 -4.151 3.256 1.00 0.00 O ATOM 398 CB ILE A 29 7.861 -6.009 4.356 1.00 0.00 C ATOM 399 CG1 ILE A 29 8.869 -6.101 5.535 1.00 0.00 C ATOM 400 CG2 ILE A 29 8.434 -5.066 3.261 1.00 0.00 C ATOM 401 CD1 ILE A 29 9.944 -7.154 5.214 1.00 0.00 C ATOM 0 H ILE A 29 5.020 -6.448 3.532 1.00 0.00 H new ATOM 0 HA ILE A 29 6.477 -5.504 5.963 1.00 0.00 H new ATOM 0 HB ILE A 29 7.726 -6.986 3.892 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.335 -5.131 5.705 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.346 -6.368 6.453 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.417 -5.422 2.953 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.765 -5.058 2.401 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.523 -4.056 3.661 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.650 -7.217 6.042 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.470 -8.124 5.066 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.474 -6.867 4.306 1.00 0.00 H new ATOM 413 N PRO A 30 6.237 -3.161 5.085 1.00 0.00 N ATOM 414 CA PRO A 30 5.803 -1.793 4.693 1.00 0.00 C ATOM 415 C PRO A 30 6.540 -1.308 3.438 1.00 0.00 C ATOM 416 O PRO A 30 7.723 -1.028 3.479 1.00 0.00 O ATOM 417 CB PRO A 30 6.076 -0.902 5.905 1.00 0.00 C ATOM 418 CG PRO A 30 6.961 -1.712 6.866 1.00 0.00 C ATOM 419 CD PRO A 30 6.961 -3.174 6.393 1.00 0.00 C ATOM 0 HA PRO A 30 4.746 -1.770 4.428 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.576 0.018 5.603 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.143 -0.613 6.390 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.976 -1.315 6.876 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.581 -1.641 7.885 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.977 -3.551 6.277 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.461 -3.821 7.114 1.00 0.00 H new