USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 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 Single : A 1 GLY N :NH3+ 180:sc= -0.217 (180deg=-0.217) USER MOD Single : A 7 SER OG : rot 22:sc= 0.445 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 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 153:sc= -0.247 (180deg=-0.938) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 145:sc= 1.02 (180deg=-0.365) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.28 K(o=-0.28,f=-8.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.311 8.219 -0.743 1.00 0.00 N ATOM 2 CA GLY A 1 6.584 9.354 -1.294 1.00 0.00 C ATOM 3 C GLY A 1 5.978 9.109 -2.674 1.00 0.00 C ATOM 4 O GLY A 1 5.533 10.053 -3.325 1.00 0.00 O ATOM 0 H2 GLY A 1 7.689 8.470 0.193 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.786 9.627 -0.604 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.260 10.207 -1.354 1.00 0.00 H new ATOM 8 N ILE A 2 5.932 7.856 -3.116 1.00 0.00 N ATOM 9 CA ILE A 2 5.353 7.524 -4.418 1.00 0.00 C ATOM 10 C ILE A 2 4.486 6.280 -4.286 1.00 0.00 C ATOM 11 O ILE A 2 4.708 5.464 -3.405 1.00 0.00 O ATOM 12 CB ILE A 2 6.426 7.295 -5.516 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.407 6.193 -5.107 1.00 0.00 C ATOM 14 CG2 ILE A 2 7.169 8.591 -5.816 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.422 5.849 -6.176 1.00 0.00 C ATOM 0 H ILE A 2 6.287 7.054 -2.595 1.00 0.00 H new ATOM 0 HA ILE A 2 4.753 8.379 -4.730 1.00 0.00 H new ATOM 0 HB ILE A 2 5.916 6.970 -6.423 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.935 6.506 -4.206 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.844 5.295 -4.852 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.917 8.411 -6.588 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.462 9.344 -6.164 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.660 8.947 -4.910 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.081 5.061 -5.812 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.905 5.504 -7.071 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.012 6.734 -6.416 1.00 0.00 H new ATOM 27 N PRO A 3 3.466 6.119 -5.129 1.00 0.00 N ATOM 28 CA PRO A 3 2.577 4.959 -5.049 1.00 0.00 C ATOM 29 C PRO A 3 3.302 3.646 -5.324 1.00 0.00 C ATOM 30 O PRO A 3 4.206 3.587 -6.155 1.00 0.00 O ATOM 31 CB PRO A 3 1.524 5.229 -6.130 1.00 0.00 C ATOM 32 CG PRO A 3 2.157 6.217 -7.053 1.00 0.00 C ATOM 33 CD PRO A 3 3.084 7.043 -6.207 1.00 0.00 C ATOM 0 HA PRO A 3 2.156 4.845 -4.050 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.256 4.313 -6.657 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.607 5.627 -5.696 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.703 5.712 -7.850 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.403 6.843 -7.530 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.951 7.382 -6.773 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.589 7.933 -5.818 1.00 0.00 H new ATOM 41 N CYS A 4 2.898 2.591 -4.623 1.00 0.00 N ATOM 42 CA CYS A 4 3.521 1.279 -4.800 1.00 0.00 C ATOM 43 C CYS A 4 2.874 0.524 -5.957 1.00 0.00 C ATOM 44 O CYS A 4 3.172 -0.645 -6.193 1.00 0.00 O ATOM 45 CB CYS A 4 3.400 0.441 -3.522 1.00 0.00 C ATOM 46 SG CYS A 4 4.209 1.176 -2.068 1.00 0.00 S ATOM 0 H CYS A 4 2.148 2.615 -3.932 1.00 0.00 H new ATOM 0 HA CYS A 4 4.575 1.443 -5.023 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.344 0.290 -3.299 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.831 -0.543 -3.704 1.00 0.00 H new ATOM 51 N GLY A 5 1.992 1.209 -6.678 1.00 0.00 N ATOM 52 CA GLY A 5 1.318 0.605 -7.807 1.00 0.00 C ATOM 53 C GLY A 5 0.378 -0.493 -7.378 1.00 0.00 C ATOM 54 O GLY A 5 0.212 -1.491 -8.076 1.00 0.00 O ATOM 0 H GLY A 5 1.732 2.179 -6.497 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.761 1.369 -8.349 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.058 0.200 -8.498 1.00 0.00 H new ATOM 77 N SER A 7 -3.292 -1.223 -4.620 1.00 0.00 N ATOM 78 CA SER A 7 -4.307 -0.770 -3.696 1.00 0.00 C ATOM 79 C SER A 7 -4.142 -1.463 -2.354 1.00 0.00 C ATOM 80 O SER A 7 -3.278 -2.318 -2.180 1.00 0.00 O ATOM 81 CB SER A 7 -5.697 -1.054 -4.259 1.00 0.00 C ATOM 82 OG SER A 7 -5.721 -0.875 -5.666 1.00 0.00 O ATOM 0 HA SER A 7 -4.195 0.305 -3.556 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.991 -2.074 -4.013 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.425 -0.391 -3.792 1.00 0.00 H new ATOM 0 HG SER A 7 -4.812 -0.959 -6.022 1.00 0.00 H new ATOM 88 N CYS A 8 -4.981 -1.079 -1.426 1.00 0.00 N ATOM 89 CA CYS A 8 -4.968 -1.631 -0.084 1.00 0.00 C ATOM 90 C CYS A 8 -6.389 -1.580 0.467 1.00 0.00 C ATOM 91 O CYS A 8 -6.664 -0.996 1.516 1.00 0.00 O ATOM 92 CB CYS A 8 -3.983 -0.841 0.790 1.00 0.00 C ATOM 93 SG CYS A 8 -3.870 -1.400 2.523 1.00 0.00 S ATOM 0 H CYS A 8 -5.699 -0.370 -1.575 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.633 -2.668 -0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.992 -0.901 0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.274 0.209 0.781 1.00 0.00 H new ATOM 98 N VAL A 9 -7.302 -2.171 -0.295 1.00 0.00 N ATOM 99 CA VAL A 9 -8.716 -2.193 0.055 1.00 0.00 C ATOM 100 C VAL A 9 -8.951 -2.959 1.353 1.00 0.00 C ATOM 101 O VAL A 9 -9.690 -2.505 2.231 1.00 0.00 O ATOM 102 CB VAL A 9 -9.561 -2.817 -1.077 1.00 0.00 C ATOM 103 CG1 VAL A 9 -11.047 -2.613 -0.826 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.163 -2.233 -2.427 1.00 0.00 C ATOM 0 H VAL A 9 -7.083 -2.647 -1.170 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.029 -1.159 0.197 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.365 -3.889 -1.091 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.618 -3.062 -1.638 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.325 -3.084 0.117 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.264 -1.546 -0.776 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.769 -2.685 -3.212 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.325 -1.155 -2.419 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.110 -2.441 -2.617 1.00 0.00 H new ATOM 114 N TRP A 10 -8.299 -4.104 1.465 1.00 0.00 N ATOM 115 CA TRP A 10 -8.401 -4.950 2.654 1.00 0.00 C ATOM 116 C TRP A 10 -7.059 -5.612 2.939 1.00 0.00 C ATOM 117 O TRP A 10 -6.566 -5.589 4.063 1.00 0.00 O ATOM 118 CB TRP A 10 -9.465 -6.047 2.481 1.00 0.00 C ATOM 119 CG TRP A 10 -10.883 -5.554 2.478 1.00 0.00 C ATOM 120 CD1 TRP A 10 -11.598 -5.112 1.402 1.00 0.00 C ATOM 121 CD2 TRP A 10 -11.758 -5.454 3.607 1.00 0.00 C ATOM 122 NE1 TRP A 10 -12.862 -4.745 1.792 1.00 0.00 N ATOM 123 CE2 TRP A 10 -12.986 -4.946 3.143 1.00 0.00 C ATOM 124 CE3 TRP A 10 -11.623 -5.745 4.968 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -14.070 -4.725 3.988 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -12.700 -5.526 5.807 1.00 0.00 C ATOM 127 CH2 TRP A 10 -13.910 -5.020 5.314 1.00 0.00 C ATOM 0 H TRP A 10 -7.685 -4.477 0.741 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.693 -4.308 3.486 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.276 -6.572 1.545 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.350 -6.775 3.284 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.223 -5.059 0.390 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.590 -4.382 1.177 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.694 -6.134 5.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.003 -4.335 3.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.607 -5.749 6.860 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.733 -4.860 5.995 1.00 0.00 H new ATOM 138 N ILE A 11 -6.483 -6.211 1.905 1.00 0.00 N ATOM 139 CA ILE A 11 -5.203 -6.893 2.029 1.00 0.00 C ATOM 140 C ILE A 11 -4.051 -5.890 2.057 1.00 0.00 C ATOM 141 O ILE A 11 -3.909 -5.074 1.146 1.00 0.00 O ATOM 142 CB ILE A 11 -4.987 -7.887 0.864 1.00 0.00 C ATOM 143 CG1 ILE A 11 -6.134 -8.902 0.804 1.00 0.00 C ATOM 144 CG2 ILE A 11 -3.647 -8.601 0.997 1.00 0.00 C ATOM 145 CD1 ILE A 11 -6.288 -9.729 2.066 1.00 0.00 C ATOM 0 H ILE A 11 -6.884 -6.238 0.968 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.219 -7.446 2.968 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.977 -7.320 -0.067 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.067 -8.371 0.613 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.970 -9.572 -0.040 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.520 -9.294 0.165 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.841 -7.867 0.984 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.620 -9.153 1.937 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.120 -10.424 1.947 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.371 -10.289 2.248 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.485 -9.070 2.911 1.00 0.00 H new ATOM 157 N PRO A 12 -3.215 -5.946 3.105 1.00 0.00 N ATOM 158 CA PRO A 12 -2.065 -5.052 3.248 1.00 0.00 C ATOM 159 C PRO A 12 -0.952 -5.396 2.261 1.00 0.00 C ATOM 160 O PRO A 12 -0.756 -6.566 1.912 1.00 0.00 O ATOM 161 CB PRO A 12 -1.604 -5.291 4.687 1.00 0.00 C ATOM 162 CG PRO A 12 -2.045 -6.679 4.997 1.00 0.00 C ATOM 163 CD PRO A 12 -3.321 -6.893 4.231 1.00 0.00 C ATOM 0 HA PRO A 12 -2.321 -4.013 3.042 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.523 -5.189 4.779 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.052 -4.571 5.372 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.287 -7.404 4.701 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.207 -6.806 6.067 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.411 -7.922 3.882 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.197 -6.687 4.846 1.00 0.00 H new ATOM 171 N CYS A 13 -0.229 -4.387 1.808 1.00 0.00 N ATOM 172 CA CYS A 13 0.848 -4.593 0.848 1.00 0.00 C ATOM 173 C CYS A 13 2.151 -4.937 1.552 1.00 0.00 C ATOM 174 O CYS A 13 3.149 -4.218 1.455 1.00 0.00 O ATOM 175 CB CYS A 13 1.034 -3.344 -0.008 1.00 0.00 C ATOM 176 SG CYS A 13 -0.526 -2.612 -0.594 1.00 0.00 S ATOM 0 H CYS A 13 -0.366 -3.416 2.088 1.00 0.00 H new ATOM 0 HA CYS A 13 0.574 -5.431 0.208 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.580 -2.598 0.569 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.652 -3.595 -0.870 1.00 0.00 H new ATOM 181 N ILE A 14 2.133 -6.052 2.260 1.00 0.00 N ATOM 182 CA ILE A 14 3.309 -6.519 2.975 1.00 0.00 C ATOM 183 C ILE A 14 4.040 -7.560 2.142 1.00 0.00 C ATOM 184 O ILE A 14 5.246 -7.427 1.877 1.00 0.00 O ATOM 185 CB ILE A 14 2.942 -7.121 4.352 1.00 0.00 C ATOM 186 CG1 ILE A 14 2.188 -6.093 5.204 1.00 0.00 C ATOM 187 CG2 ILE A 14 4.191 -7.607 5.078 1.00 0.00 C ATOM 188 CD1 ILE A 14 2.970 -4.823 5.473 1.00 0.00 C ATOM 0 H ILE A 14 1.315 -6.653 2.356 1.00 0.00 H new ATOM 0 HA ILE A 14 3.956 -5.659 3.146 1.00 0.00 H new ATOM 0 HB ILE A 14 2.289 -7.978 4.188 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.256 -5.834 4.702 1.00 0.00 H new ATOM 0 HG13 ILE A 14 1.921 -6.551 6.156 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.910 -8.027 6.044 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.685 -8.373 4.480 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.872 -6.770 5.230 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.369 -4.147 6.081 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.890 -5.068 6.004 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.215 -4.339 4.527 1.00 0.00 H new ATOM 200 N SER A 15 3.269 -8.575 1.736 1.00 0.00 N ATOM 201 CA SER A 15 3.735 -9.702 0.909 1.00 0.00 C ATOM 202 C SER A 15 4.753 -10.576 1.645 1.00 0.00 C ATOM 203 O SER A 15 4.627 -11.799 1.693 1.00 0.00 O ATOM 204 CB SER A 15 4.323 -9.186 -0.407 1.00 0.00 C ATOM 205 OG SER A 15 3.406 -8.326 -1.066 1.00 0.00 O ATOM 0 H SER A 15 2.280 -8.640 1.977 1.00 0.00 H new ATOM 0 HA SER A 15 2.870 -10.329 0.693 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.253 -8.652 -0.210 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.570 -10.027 -1.055 1.00 0.00 H new ATOM 0 HG SER A 15 3.802 -8.006 -1.904 1.00 0.00 H new ATOM 211 N SER A 16 5.744 -9.926 2.212 1.00 0.00 N ATOM 212 CA SER A 16 6.807 -10.561 2.953 1.00 0.00 C ATOM 213 C SER A 16 7.622 -9.484 3.656 1.00 0.00 C ATOM 214 O SER A 16 8.072 -9.677 4.785 1.00 0.00 O ATOM 215 CB SER A 16 7.695 -11.381 2.014 1.00 0.00 C ATOM 216 OG SER A 16 8.043 -10.632 0.859 1.00 0.00 O ATOM 0 H SER A 16 5.834 -8.911 2.168 1.00 0.00 H new ATOM 0 HA SER A 16 6.386 -11.241 3.693 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.600 -11.688 2.539 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.174 -12.291 1.718 1.00 0.00 H new ATOM 0 HG SER A 16 8.612 -11.176 0.275 1.00 0.00 H new ATOM 222 N ALA A 17 7.778 -8.337 2.973 1.00 0.00 N ATOM 223 CA ALA A 17 8.524 -7.195 3.507 1.00 0.00 C ATOM 224 C ALA A 17 8.653 -6.087 2.468 1.00 0.00 C ATOM 225 O ALA A 17 9.729 -5.526 2.275 1.00 0.00 O ATOM 226 CB ALA A 17 9.912 -7.612 3.985 1.00 0.00 C ATOM 0 H ALA A 17 7.392 -8.180 2.042 1.00 0.00 H new ATOM 0 HA ALA A 17 7.960 -6.816 4.359 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.439 -6.741 4.375 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.816 -8.361 4.771 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.473 -8.032 3.150 1.00 0.00 H new ATOM 232 N ILE A 18 7.549 -5.767 1.806 1.00 0.00 N ATOM 233 CA ILE A 18 7.553 -4.711 0.794 1.00 0.00 C ATOM 234 C ILE A 18 7.809 -3.359 1.455 1.00 0.00 C ATOM 235 O ILE A 18 8.608 -2.553 0.974 1.00 0.00 O ATOM 236 CB ILE A 18 6.228 -4.667 -0.002 1.00 0.00 C ATOM 237 CG1 ILE A 18 6.003 -5.986 -0.748 1.00 0.00 C ATOM 238 CG2 ILE A 18 6.224 -3.501 -0.980 1.00 0.00 C ATOM 239 CD1 ILE A 18 7.108 -6.335 -1.726 1.00 0.00 C ATOM 0 H ILE A 18 6.645 -6.217 1.947 1.00 0.00 H new ATOM 0 HA ILE A 18 8.353 -4.933 0.088 1.00 0.00 H new ATOM 0 HB ILE A 18 5.412 -4.525 0.707 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.907 -6.792 -0.020 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.058 -5.930 -1.288 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.282 -3.490 -1.529 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.335 -2.566 -0.432 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.051 -3.611 -1.681 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.876 -7.282 -2.214 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.190 -5.550 -2.477 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.053 -6.425 -1.190 1.00 0.00 H new ATOM 251 N GLY A 19 7.148 -3.135 2.582 1.00 0.00 N ATOM 252 CA GLY A 19 7.328 -1.903 3.323 1.00 0.00 C ATOM 253 C GLY A 19 6.560 -0.728 2.754 1.00 0.00 C ATOM 254 O GLY A 19 7.067 0.391 2.724 1.00 0.00 O ATOM 0 H GLY A 19 6.486 -3.790 2.999 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.017 -2.062 4.355 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.389 -1.655 3.345 1.00 0.00 H new ATOM 258 N CYS A 20 5.324 -0.963 2.336 1.00 0.00 N ATOM 259 CA CYS A 20 4.499 0.110 1.815 1.00 0.00 C ATOM 260 C CYS A 20 3.513 0.562 2.872 1.00 0.00 C ATOM 261 O CYS A 20 3.052 -0.228 3.699 1.00 0.00 O ATOM 262 CB CYS A 20 3.744 -0.288 0.553 1.00 0.00 C ATOM 263 SG CYS A 20 4.782 -0.416 -0.940 1.00 0.00 S ATOM 0 H CYS A 20 4.876 -1.879 2.348 1.00 0.00 H new ATOM 0 HA CYS A 20 5.170 0.926 1.549 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.256 -1.247 0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.956 0.443 0.371 1.00 0.00 H new ATOM 268 N SER A 21 3.194 1.831 2.826 1.00 0.00 N ATOM 269 CA SER A 21 2.258 2.429 3.760 1.00 0.00 C ATOM 270 C SER A 21 0.851 2.418 3.177 1.00 0.00 C ATOM 271 O SER A 21 0.626 2.904 2.067 1.00 0.00 O ATOM 272 CB SER A 21 2.691 3.861 4.077 1.00 0.00 C ATOM 273 OG SER A 21 4.058 3.901 4.450 1.00 0.00 O ATOM 0 H SER A 21 3.574 2.484 2.141 1.00 0.00 H new ATOM 0 HA SER A 21 2.253 1.847 4.682 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.528 4.496 3.207 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.077 4.262 4.884 1.00 0.00 H new ATOM 0 HG SER A 21 4.316 4.826 4.647 1.00 0.00 H new ATOM 279 N CYS A 22 -0.088 1.862 3.924 1.00 0.00 N ATOM 280 CA CYS A 22 -1.469 1.793 3.481 1.00 0.00 C ATOM 281 C CYS A 22 -2.213 3.061 3.881 1.00 0.00 C ATOM 282 O CYS A 22 -2.264 3.414 5.059 1.00 0.00 O ATOM 283 CB CYS A 22 -2.152 0.561 4.084 1.00 0.00 C ATOM 284 SG CYS A 22 -3.891 0.333 3.582 1.00 0.00 S ATOM 0 H CYS A 22 0.082 1.451 4.842 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.488 1.707 2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.587 -0.327 3.800 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.108 0.633 5.171 1.00 0.00 H new ATOM 289 N LYS A 23 -2.784 3.746 2.901 1.00 0.00 N ATOM 290 CA LYS A 23 -3.523 4.972 3.156 1.00 0.00 C ATOM 291 C LYS A 23 -4.612 5.150 2.105 1.00 0.00 C ATOM 292 O LYS A 23 -4.352 5.021 0.908 1.00 0.00 O ATOM 293 CB LYS A 23 -2.588 6.189 3.152 1.00 0.00 C ATOM 294 CG LYS A 23 -1.928 6.446 1.807 1.00 0.00 C ATOM 295 CD LYS A 23 -1.401 7.866 1.704 1.00 0.00 C ATOM 296 CE LYS A 23 -1.101 8.232 0.260 1.00 0.00 C ATOM 297 NZ LYS A 23 -2.305 8.081 -0.607 1.00 0.00 N ATOM 0 H LYS A 23 -2.749 3.472 1.919 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.981 4.896 4.142 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.155 7.073 3.444 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.814 6.044 3.905 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.108 5.742 1.663 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.647 6.266 1.008 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.134 8.560 2.114 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.496 7.966 2.304 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.744 9.261 0.212 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.299 7.598 -0.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.233 8.730 -1.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.364 7.102 -0.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.159 8.306 -0.058 1.00 0.00 H new ATOM 311 N SER A 24 -5.824 5.435 2.561 1.00 0.00 N ATOM 312 CA SER A 24 -6.970 5.628 1.673 1.00 0.00 C ATOM 313 C SER A 24 -7.131 4.442 0.731 1.00 0.00 C ATOM 314 O SER A 24 -7.432 4.598 -0.450 1.00 0.00 O ATOM 315 CB SER A 24 -6.816 6.932 0.883 1.00 0.00 C ATOM 316 OG SER A 24 -6.457 8.007 1.738 1.00 0.00 O ATOM 0 H SER A 24 -6.044 5.539 3.552 1.00 0.00 H new ATOM 0 HA SER A 24 -7.871 5.697 2.283 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.056 6.806 0.112 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.751 7.165 0.373 1.00 0.00 H new ATOM 0 HG SER A 24 -6.363 8.827 1.210 1.00 0.00 H new ATOM 322 N LYS A 25 -6.917 3.260 1.291 1.00 0.00 N ATOM 323 CA LYS A 25 -7.019 1.998 0.558 1.00 0.00 C ATOM 324 C LYS A 25 -6.059 1.937 -0.636 1.00 0.00 C ATOM 325 O LYS A 25 -6.337 1.268 -1.633 1.00 0.00 O ATOM 326 CB LYS A 25 -8.465 1.753 0.116 1.00 0.00 C ATOM 327 CG LYS A 25 -9.302 1.072 1.186 1.00 0.00 C ATOM 328 CD LYS A 25 -10.789 1.131 0.872 1.00 0.00 C ATOM 329 CE LYS A 25 -11.555 0.031 1.595 1.00 0.00 C ATOM 330 NZ LYS A 25 -11.043 -0.203 2.974 1.00 0.00 N ATOM 0 H LYS A 25 -6.666 3.145 2.273 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.721 1.201 1.239 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.926 2.705 -0.147 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.465 1.139 -0.784 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.993 0.031 1.280 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.116 1.548 2.149 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.185 2.104 1.163 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.939 1.034 -0.203 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.611 0.298 1.642 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.485 -0.894 1.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.835 -0.450 3.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.355 -0.983 2.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.581 0.661 3.324 1.00 0.00 H new ATOM 344 N VAL A 26 -4.917 2.608 -0.506 1.00 0.00 N ATOM 345 CA VAL A 26 -3.884 2.620 -1.542 1.00 0.00 C ATOM 346 C VAL A 26 -2.512 2.611 -0.869 1.00 0.00 C ATOM 347 O VAL A 26 -2.301 3.324 0.112 1.00 0.00 O ATOM 348 CB VAL A 26 -3.985 3.864 -2.462 1.00 0.00 C ATOM 349 CG1 VAL A 26 -2.901 3.838 -3.529 1.00 0.00 C ATOM 350 CG2 VAL A 26 -5.359 3.962 -3.113 1.00 0.00 C ATOM 0 H VAL A 26 -4.681 3.159 0.319 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.026 1.736 -2.164 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.840 4.745 -1.837 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.992 4.721 -4.162 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.921 3.833 -3.052 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.012 2.941 -4.139 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.397 4.845 -3.751 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.541 3.071 -3.714 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.123 4.040 -2.340 1.00 0.00 H new ATOM 360 N CYS A 27 -1.589 1.801 -1.364 1.00 0.00 N ATOM 361 CA CYS A 27 -0.266 1.729 -0.755 1.00 0.00 C ATOM 362 C CYS A 27 0.730 2.678 -1.408 1.00 0.00 C ATOM 363 O CYS A 27 0.769 2.832 -2.633 1.00 0.00 O ATOM 364 CB CYS A 27 0.274 0.306 -0.777 1.00 0.00 C ATOM 365 SG CYS A 27 -0.597 -0.822 0.354 1.00 0.00 S ATOM 0 H CYS A 27 -1.725 1.193 -2.172 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.388 2.045 0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.203 -0.085 -1.792 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.332 0.324 -0.515 1.00 0.00 H new ATOM 370 N TYR A 28 1.540 3.301 -0.565 1.00 0.00 N ATOM 371 CA TYR A 28 2.565 4.242 -0.997 1.00 0.00 C ATOM 372 C TYR A 28 3.901 3.937 -0.350 1.00 0.00 C ATOM 373 O TYR A 28 3.962 3.354 0.729 1.00 0.00 O ATOM 374 CB TYR A 28 2.176 5.674 -0.658 1.00 0.00 C ATOM 375 CG TYR A 28 1.441 6.384 -1.758 1.00 0.00 C ATOM 376 CD1 TYR A 28 0.255 5.889 -2.269 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.951 7.555 -2.290 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.406 6.543 -3.283 1.00 0.00 C ATOM 379 CE2 TYR A 28 1.299 8.218 -3.301 1.00 0.00 C ATOM 380 CZ TYR A 28 0.119 7.709 -3.798 1.00 0.00 C ATOM 381 OH TYR A 28 -0.541 8.369 -4.806 1.00 0.00 O ATOM 0 H TYR A 28 1.505 3.167 0.446 1.00 0.00 H new ATOM 0 HA TYR A 28 2.654 4.135 -2.078 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.553 5.668 0.236 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.077 6.237 -0.415 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.158 4.976 -1.866 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.877 7.954 -1.904 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.331 6.145 -3.673 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.709 9.132 -3.704 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.039 9.173 -5.054 1.00 0.00 H new ATOM 391 N ARG A 29 4.965 4.334 -1.022 1.00 0.00 N ATOM 392 CA ARG A 29 6.307 4.107 -0.537 1.00 0.00 C ATOM 393 C ARG A 29 7.231 5.177 -1.054 1.00 0.00 C ATOM 394 O ARG A 29 7.133 5.586 -2.199 1.00 0.00 O ATOM 395 CB ARG A 29 6.795 2.762 -1.003 1.00 0.00 C ATOM 396 CG ARG A 29 7.992 2.215 -0.245 1.00 0.00 C ATOM 397 CD ARG A 29 8.539 0.969 -0.923 1.00 0.00 C ATOM 398 NE ARG A 29 9.151 0.029 0.021 1.00 0.00 N ATOM 399 CZ ARG A 29 10.251 0.266 0.738 1.00 0.00 C ATOM 400 NH1 ARG A 29 10.889 1.430 0.649 1.00 0.00 N ATOM 401 NH2 ARG A 29 10.710 -0.679 1.553 1.00 0.00 N ATOM 0 H ARG A 29 4.920 4.821 -1.917 1.00 0.00 H new ATOM 0 HA ARG A 29 6.297 4.136 0.553 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.976 2.047 -0.923 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.054 2.832 -2.059 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.771 2.975 -0.189 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.703 1.980 0.779 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.731 0.467 -1.456 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.279 1.262 -1.668 1.00 0.00 H new ATOM 0 HE ARG A 29 8.700 -0.878 0.139 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.538 2.157 0.026 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.729 1.595 1.204 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.222 -1.572 1.624 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.550 -0.511 2.107 1.00 0.00 H new ATOM 415 N ASN A 30 8.124 5.605 -0.198 1.00 0.00 N ATOM 416 CA ASN A 30 9.113 6.641 -0.529 1.00 0.00 C ATOM 417 C ASN A 30 8.474 7.835 -1.233 1.00 0.00 C ATOM 418 O ASN A 30 9.030 8.393 -2.175 1.00 0.00 O ATOM 419 CB ASN A 30 10.248 6.071 -1.391 1.00 0.00 C ATOM 420 CG ASN A 30 11.166 5.138 -0.624 1.00 0.00 C ATOM 421 OD1 ASN A 30 10.740 4.102 -0.111 1.00 0.00 O ATOM 422 ND2 ASN A 30 12.439 5.498 -0.545 1.00 0.00 N ATOM 0 H ASN A 30 8.199 5.253 0.756 1.00 0.00 H new ATOM 0 HA ASN A 30 9.530 6.989 0.416 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.819 5.535 -2.237 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.835 6.894 -1.799 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.105 4.909 -0.046 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.752 6.364 -0.984 1.00 0.00 H new