USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 161 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 GLN : amide:sc= -5.04 K(o=-9.3,f=-13!) USER MOD Set 1.2: A 25 GLN : amide:sc= -4.29 K(o=-9.3,f=-14!) USER MOD Set 2.1: A 18 GLN : amide:sc= -3.23 X(o=-5.5,f=-5.5!) USER MOD Set 2.2: A 20 SER OG : rot -170:sc= -2.27 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.054 USER MOD Single : A 4 SER OG : rot -46:sc= 0.0178 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 SER OG : rot -49:sc= 0.391 USER MOD Single : A 12 SER OG : rot 180:sc= 0.192 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.0128 X(o=-0.013,f=-0.13) USER MOD Single : A 26 GLN : amide:sc= -0.948 K(o=-0.95,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.153 -5.427 -9.630 1.00 0.00 N ATOM 2 CA GLY A 1 -0.378 -5.053 -8.290 1.00 0.00 C ATOM 3 C GLY A 1 -0.115 -6.119 -7.243 1.00 0.00 C ATOM 4 O GLY A 1 -0.492 -7.277 -7.420 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.052 -4.667 -10.309 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.181 -5.569 -9.569 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.299 -6.307 -9.949 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.077 -4.115 -7.971 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.451 -4.878 -8.364 1.00 0.00 H new ATOM 10 N SER A 2 0.533 -5.727 -6.151 1.00 0.00 N ATOM 11 CA SER A 2 0.846 -6.657 -5.072 1.00 0.00 C ATOM 12 C SER A 2 0.181 -6.225 -3.769 1.00 0.00 C ATOM 13 O SER A 2 0.351 -5.091 -3.321 1.00 0.00 O ATOM 14 CB SER A 2 2.360 -6.755 -4.878 1.00 0.00 C ATOM 15 OG SER A 2 2.752 -8.083 -4.579 1.00 0.00 O ATOM 0 H SER A 2 0.852 -4.772 -5.990 1.00 0.00 H new ATOM 0 HA SER A 2 0.458 -7.637 -5.348 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.868 -6.418 -5.781 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.670 -6.091 -4.071 1.00 0.00 H new ATOM 0 HG SER A 2 3.724 -8.118 -4.461 1.00 0.00 H new ATOM 21 N SER A 3 -0.577 -7.134 -3.166 1.00 0.00 N ATOM 22 CA SER A 3 -1.265 -6.846 -1.916 1.00 0.00 C ATOM 23 C SER A 3 -0.437 -7.302 -0.722 1.00 0.00 C ATOM 24 O SER A 3 -0.899 -8.070 0.123 1.00 0.00 O ATOM 25 CB SER A 3 -2.621 -7.529 -1.887 1.00 0.00 C ATOM 26 OG SER A 3 -2.601 -8.743 -2.618 1.00 0.00 O ATOM 0 H SER A 3 -0.730 -8.077 -3.524 1.00 0.00 H new ATOM 0 HA SER A 3 -1.406 -5.767 -1.853 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.908 -7.728 -0.855 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.375 -6.863 -2.305 1.00 0.00 H new ATOM 0 HG SER A 3 -3.486 -9.162 -2.581 1.00 0.00 H new ATOM 32 N SER A 4 0.790 -6.825 -0.673 1.00 0.00 N ATOM 33 CA SER A 4 1.715 -7.188 0.422 1.00 0.00 C ATOM 34 C SER A 4 1.416 -6.428 1.707 1.00 0.00 C ATOM 35 O SER A 4 1.893 -6.788 2.783 1.00 0.00 O ATOM 36 CB SER A 4 3.188 -6.967 0.044 1.00 0.00 C ATOM 37 OG SER A 4 4.039 -7.782 0.832 1.00 0.00 O ATOM 0 H SER A 4 1.183 -6.188 -1.366 1.00 0.00 H new ATOM 0 HA SER A 4 1.551 -8.252 0.593 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.335 -7.195 -1.012 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.450 -5.918 0.184 1.00 0.00 H new ATOM 0 HG SER A 4 3.770 -7.722 1.773 1.00 0.00 H new ATOM 43 N CYS A 5 0.613 -5.399 1.586 1.00 0.00 N ATOM 44 CA CYS A 5 0.217 -4.594 2.719 1.00 0.00 C ATOM 45 C CYS A 5 -1.281 -4.810 2.986 1.00 0.00 C ATOM 46 O CYS A 5 -2.103 -4.642 2.085 1.00 0.00 O ATOM 47 CB CYS A 5 0.515 -3.107 2.438 1.00 0.00 C ATOM 48 SG CYS A 5 2.249 -2.617 2.693 1.00 0.00 S ATOM 0 H CYS A 5 0.214 -5.094 0.698 1.00 0.00 H new ATOM 0 HA CYS A 5 0.783 -4.891 3.602 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.236 -2.883 1.408 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.119 -2.496 3.080 1.00 0.00 H new ATOM 53 N PRO A 6 -1.656 -5.238 4.208 1.00 0.00 N ATOM 54 CA PRO A 6 -3.064 -5.535 4.553 1.00 0.00 C ATOM 55 C PRO A 6 -3.965 -4.310 4.785 1.00 0.00 C ATOM 56 O PRO A 6 -5.183 -4.449 4.903 1.00 0.00 O ATOM 57 CB PRO A 6 -2.932 -6.336 5.850 1.00 0.00 C ATOM 58 CG PRO A 6 -1.668 -5.842 6.466 1.00 0.00 C ATOM 59 CD PRO A 6 -0.736 -5.564 5.319 1.00 0.00 C ATOM 0 HA PRO A 6 -3.553 -6.048 3.725 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.785 -6.170 6.508 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.885 -7.407 5.652 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.845 -4.941 7.053 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.246 -6.585 7.142 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.062 -4.736 5.539 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.114 -6.429 5.087 1.00 0.00 H new ATOM 67 N GLN A 7 -3.378 -3.125 4.852 1.00 0.00 N ATOM 68 CA GLN A 7 -4.126 -1.898 5.072 1.00 0.00 C ATOM 69 C GLN A 7 -4.843 -1.463 3.807 1.00 0.00 C ATOM 70 O GLN A 7 -5.905 -0.843 3.858 1.00 0.00 O ATOM 71 CB GLN A 7 -3.191 -0.753 5.479 1.00 0.00 C ATOM 72 CG GLN A 7 -2.777 -0.728 6.937 1.00 0.00 C ATOM 73 CD GLN A 7 -3.340 0.466 7.683 1.00 0.00 C ATOM 74 OE1 GLN A 7 -4.537 0.528 7.966 1.00 0.00 O ATOM 75 NE2 GLN A 7 -2.477 1.422 8.003 1.00 0.00 N ATOM 0 H GLN A 7 -2.372 -2.987 4.756 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.844 -2.107 5.865 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.291 -0.808 4.866 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.680 0.192 5.243 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.112 -1.645 7.422 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.689 -0.712 7.002 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.494 1.328 7.748 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.797 2.251 8.504 1.00 0.00 H new ATOM 84 N PHE A 8 -4.221 -1.744 2.671 1.00 0.00 N ATOM 85 CA PHE A 8 -4.752 -1.335 1.394 1.00 0.00 C ATOM 86 C PHE A 8 -4.524 -2.439 0.346 1.00 0.00 C ATOM 87 O PHE A 8 -3.383 -2.853 0.139 1.00 0.00 O ATOM 88 CB PHE A 8 -3.985 -0.067 1.006 1.00 0.00 C ATOM 89 CG PHE A 8 -3.661 0.822 2.176 1.00 0.00 C ATOM 90 CD1 PHE A 8 -4.566 1.770 2.622 1.00 0.00 C ATOM 91 CD2 PHE A 8 -2.445 0.701 2.846 1.00 0.00 C ATOM 92 CE1 PHE A 8 -4.269 2.567 3.698 1.00 0.00 C ATOM 93 CE2 PHE A 8 -2.153 1.501 3.923 1.00 0.00 C ATOM 94 CZ PHE A 8 -3.066 2.435 4.354 1.00 0.00 C ATOM 0 H PHE A 8 -3.342 -2.258 2.616 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.825 -1.152 1.445 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.058 -0.351 0.508 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.574 0.498 0.284 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.515 1.883 2.118 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.724 -0.031 2.514 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.984 3.304 4.033 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.206 1.397 4.432 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.840 3.062 5.204 1.00 0.00 H new ATOM 104 N PRO A 9 -5.583 -2.958 -0.327 1.00 0.00 N ATOM 105 CA PRO A 9 -5.411 -4.030 -1.321 1.00 0.00 C ATOM 106 C PRO A 9 -4.979 -3.552 -2.706 1.00 0.00 C ATOM 107 O PRO A 9 -4.655 -4.357 -3.579 1.00 0.00 O ATOM 108 CB PRO A 9 -6.801 -4.659 -1.388 1.00 0.00 C ATOM 109 CG PRO A 9 -7.745 -3.546 -1.072 1.00 0.00 C ATOM 110 CD PRO A 9 -7.013 -2.607 -0.140 1.00 0.00 C ATOM 0 HA PRO A 9 -4.610 -4.707 -1.025 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.998 -5.075 -2.376 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.900 -5.475 -0.672 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.051 -3.028 -1.981 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.651 -3.929 -0.603 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.204 -1.564 -0.393 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.326 -2.747 0.895 1.00 0.00 H new ATOM 118 N SER A 10 -5.003 -2.254 -2.904 1.00 0.00 N ATOM 119 CA SER A 10 -4.644 -1.652 -4.191 1.00 0.00 C ATOM 120 C SER A 10 -3.293 -0.923 -4.166 1.00 0.00 C ATOM 121 O SER A 10 -2.984 -0.176 -5.094 1.00 0.00 O ATOM 122 CB SER A 10 -5.739 -0.682 -4.642 1.00 0.00 C ATOM 123 OG SER A 10 -5.622 -0.388 -6.025 1.00 0.00 O ATOM 0 H SER A 10 -5.269 -1.578 -2.188 1.00 0.00 H new ATOM 0 HA SER A 10 -4.549 -2.475 -4.899 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.719 -1.115 -4.441 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.673 0.240 -4.064 1.00 0.00 H new ATOM 0 HG SER A 10 -4.696 -0.140 -6.229 1.00 0.00 H new ATOM 129 N CYS A 11 -2.505 -1.095 -3.105 1.00 0.00 N ATOM 130 CA CYS A 11 -1.236 -0.397 -2.998 1.00 0.00 C ATOM 131 C CYS A 11 -0.276 -0.792 -4.113 1.00 0.00 C ATOM 132 O CYS A 11 0.185 -1.932 -4.167 1.00 0.00 O ATOM 133 CB CYS A 11 -0.577 -0.690 -1.648 1.00 0.00 C ATOM 134 SG CYS A 11 0.845 0.391 -1.301 1.00 0.00 S ATOM 0 H CYS A 11 -2.724 -1.706 -2.318 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.450 0.668 -3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.317 -0.573 -0.856 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.250 -1.729 -1.628 1.00 0.00 H new ATOM 139 N SER A 12 0.057 0.162 -4.983 1.00 0.00 N ATOM 140 CA SER A 12 0.999 -0.099 -6.059 1.00 0.00 C ATOM 141 C SER A 12 2.269 -0.681 -5.485 1.00 0.00 C ATOM 142 O SER A 12 2.687 -0.278 -4.399 1.00 0.00 O ATOM 143 CB SER A 12 1.321 1.188 -6.815 1.00 0.00 C ATOM 144 OG SER A 12 2.557 1.089 -7.501 1.00 0.00 O ATOM 0 H SER A 12 -0.311 1.113 -4.960 1.00 0.00 H new ATOM 0 HA SER A 12 0.550 -0.808 -6.755 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.524 1.403 -7.527 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.357 2.023 -6.116 1.00 0.00 H new ATOM 0 HG SER A 12 2.735 1.927 -7.977 1.00 0.00 H new ATOM 150 N PRO A 13 2.925 -1.626 -6.178 1.00 0.00 N ATOM 151 CA PRO A 13 4.153 -2.194 -5.657 1.00 0.00 C ATOM 152 C PRO A 13 5.092 -1.079 -5.205 1.00 0.00 C ATOM 153 O PRO A 13 5.883 -1.250 -4.272 1.00 0.00 O ATOM 154 CB PRO A 13 4.753 -2.984 -6.848 1.00 0.00 C ATOM 155 CG PRO A 13 3.881 -2.681 -8.026 1.00 0.00 C ATOM 156 CD PRO A 13 2.560 -2.203 -7.489 1.00 0.00 C ATOM 0 HA PRO A 13 3.991 -2.833 -4.789 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.783 -2.682 -7.037 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.768 -4.054 -6.639 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.338 -1.919 -8.657 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.747 -3.569 -8.644 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.103 -1.461 -8.144 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.846 -3.020 -7.386 1.00 0.00 H new ATOM 164 N SER A 14 4.976 0.082 -5.858 1.00 0.00 N ATOM 165 CA SER A 14 5.823 1.221 -5.514 1.00 0.00 C ATOM 166 C SER A 14 5.491 1.795 -4.143 1.00 0.00 C ATOM 167 O SER A 14 6.387 2.202 -3.403 1.00 0.00 O ATOM 168 CB SER A 14 5.726 2.309 -6.587 1.00 0.00 C ATOM 169 OG SER A 14 6.792 2.203 -7.515 1.00 0.00 O ATOM 0 H SER A 14 4.314 0.254 -6.615 1.00 0.00 H new ATOM 0 HA SER A 14 6.849 0.855 -5.471 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.774 2.225 -7.110 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.745 3.292 -6.116 1.00 0.00 H new ATOM 0 HG SER A 14 6.708 2.907 -8.192 1.00 0.00 H new ATOM 175 N CYS A 15 4.215 1.823 -3.800 1.00 0.00 N ATOM 176 CA CYS A 15 3.796 2.342 -2.511 1.00 0.00 C ATOM 177 C CYS A 15 3.848 1.263 -1.436 1.00 0.00 C ATOM 178 O CYS A 15 3.423 1.492 -0.306 1.00 0.00 O ATOM 179 CB CYS A 15 2.393 2.945 -2.596 1.00 0.00 C ATOM 180 SG CYS A 15 2.296 4.415 -3.665 1.00 0.00 S ATOM 0 H CYS A 15 3.454 1.494 -4.394 1.00 0.00 H new ATOM 0 HA CYS A 15 4.494 3.131 -2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.703 2.188 -2.970 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.060 3.213 -1.593 1.00 0.00 H new ATOM 185 N ALA A 16 4.371 0.083 -1.780 1.00 0.00 N ATOM 186 CA ALA A 16 4.461 -0.994 -0.803 1.00 0.00 C ATOM 187 C ALA A 16 5.929 -1.374 -0.577 1.00 0.00 C ATOM 188 O ALA A 16 6.768 -1.117 -1.441 1.00 0.00 O ATOM 189 CB ALA A 16 3.631 -2.189 -1.249 1.00 0.00 C ATOM 0 H ALA A 16 4.730 -0.144 -2.707 1.00 0.00 H new ATOM 0 HA ALA A 16 4.053 -0.652 0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.710 -2.984 -0.507 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.588 -1.890 -1.351 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.000 -2.550 -2.209 1.00 0.00 H new ATOM 195 N PRO A 17 6.285 -1.960 0.587 1.00 0.00 N ATOM 196 CA PRO A 17 5.354 -2.300 1.667 1.00 0.00 C ATOM 197 C PRO A 17 5.238 -1.256 2.782 1.00 0.00 C ATOM 198 O PRO A 17 4.844 -1.592 3.895 1.00 0.00 O ATOM 199 CB PRO A 17 6.011 -3.547 2.225 1.00 0.00 C ATOM 200 CG PRO A 17 7.461 -3.205 2.183 1.00 0.00 C ATOM 201 CD PRO A 17 7.660 -2.387 0.930 1.00 0.00 C ATOM 0 HA PRO A 17 4.333 -2.393 1.298 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.675 -3.761 3.240 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.786 -4.427 1.622 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.754 -2.640 3.068 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.074 -4.106 2.162 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.315 -1.534 1.105 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.110 -2.976 0.131 1.00 0.00 H new ATOM 209 N GLN A 18 5.569 0.002 2.505 1.00 0.00 N ATOM 210 CA GLN A 18 5.460 1.055 3.533 1.00 0.00 C ATOM 211 C GLN A 18 4.104 0.965 4.232 1.00 0.00 C ATOM 212 O GLN A 18 3.951 1.340 5.396 1.00 0.00 O ATOM 213 CB GLN A 18 5.639 2.456 2.926 1.00 0.00 C ATOM 214 CG GLN A 18 4.392 3.060 2.287 1.00 0.00 C ATOM 215 CD GLN A 18 4.481 4.568 2.160 1.00 0.00 C ATOM 216 OE1 GLN A 18 5.477 5.177 2.549 1.00 0.00 O ATOM 217 NE2 GLN A 18 3.437 5.179 1.614 1.00 0.00 N ATOM 0 H GLN A 18 5.909 0.322 1.598 1.00 0.00 H new ATOM 0 HA GLN A 18 6.258 0.896 4.259 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.988 3.130 3.709 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.425 2.409 2.173 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.245 2.623 1.299 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.518 2.799 2.884 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.632 4.635 1.305 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.440 6.193 1.503 1.00 0.00 H new ATOM 226 N CYS A 19 3.138 0.441 3.496 1.00 0.00 N ATOM 227 CA CYS A 19 1.778 0.248 3.984 1.00 0.00 C ATOM 228 C CYS A 19 1.138 1.545 4.486 1.00 0.00 C ATOM 229 O CYS A 19 0.547 1.568 5.565 1.00 0.00 O ATOM 230 CB CYS A 19 1.748 -0.787 5.112 1.00 0.00 C ATOM 231 SG CYS A 19 2.412 -2.443 4.709 1.00 0.00 S ATOM 0 H CYS A 19 3.275 0.134 2.533 1.00 0.00 H new ATOM 0 HA CYS A 19 1.199 -0.107 3.131 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.310 -0.389 5.957 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.716 -0.903 5.443 1.00 0.00 H new ATOM 236 N SER A 20 1.240 2.623 3.709 1.00 0.00 N ATOM 237 CA SER A 20 0.635 3.897 4.113 1.00 0.00 C ATOM 238 C SER A 20 -0.386 4.379 3.082 1.00 0.00 C ATOM 239 O SER A 20 -0.103 4.432 1.886 1.00 0.00 O ATOM 240 CB SER A 20 1.700 4.975 4.328 1.00 0.00 C ATOM 241 OG SER A 20 2.991 4.404 4.440 1.00 0.00 O ATOM 0 H SER A 20 1.726 2.644 2.812 1.00 0.00 H new ATOM 0 HA SER A 20 0.121 3.720 5.058 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.682 5.679 3.496 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.471 5.542 5.230 1.00 0.00 H new ATOM 0 HG SER A 20 3.628 5.089 4.732 1.00 0.00 H new ATOM 247 N GLN A 21 -1.578 4.724 3.565 1.00 0.00 N ATOM 248 CA GLN A 21 -2.657 5.198 2.710 1.00 0.00 C ATOM 249 C GLN A 21 -2.217 6.357 1.823 1.00 0.00 C ATOM 250 O GLN A 21 -2.705 6.516 0.704 1.00 0.00 O ATOM 251 CB GLN A 21 -3.862 5.631 3.551 1.00 0.00 C ATOM 252 CG GLN A 21 -5.090 5.844 2.703 1.00 0.00 C ATOM 253 CD GLN A 21 -5.318 7.302 2.351 1.00 0.00 C ATOM 254 OE1 GLN A 21 -4.382 8.022 2.003 1.00 0.00 O ATOM 255 NE2 GLN A 21 -6.566 7.744 2.441 1.00 0.00 N ATOM 0 H GLN A 21 -1.819 4.682 4.555 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.939 4.365 2.066 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.069 4.873 4.306 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.622 6.553 4.082 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -4.997 5.264 1.785 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.962 5.463 3.234 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.311 7.112 2.734 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.780 8.716 2.217 1.00 0.00 H new ATOM 264 N GLN A 22 -1.322 7.182 2.339 1.00 0.00 N ATOM 265 CA GLN A 22 -0.850 8.353 1.600 1.00 0.00 C ATOM 266 C GLN A 22 -0.367 7.995 0.193 1.00 0.00 C ATOM 267 O GLN A 22 -0.837 8.574 -0.785 1.00 0.00 O ATOM 268 CB GLN A 22 0.256 9.096 2.372 1.00 0.00 C ATOM 269 CG GLN A 22 -0.280 10.017 3.456 1.00 0.00 C ATOM 270 CD GLN A 22 0.529 9.944 4.736 1.00 0.00 C ATOM 271 OE1 GLN A 22 0.742 8.865 5.287 1.00 0.00 O ATOM 272 NE2 GLN A 22 0.986 11.095 5.216 1.00 0.00 N ATOM 0 H GLN A 22 -0.905 7.068 3.263 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.707 9.018 1.495 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.926 8.366 2.825 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.850 9.681 1.669 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.280 11.043 3.088 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.316 9.755 3.670 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.786 11.967 4.727 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.537 11.107 6.074 1.00 0.00 H new ATOM 281 N CYS A 23 0.569 7.059 0.082 1.00 0.00 N ATOM 282 CA CYS A 23 1.089 6.669 -1.223 1.00 0.00 C ATOM 283 C CYS A 23 0.161 5.688 -1.932 1.00 0.00 C ATOM 284 O CYS A 23 -0.132 5.849 -3.116 1.00 0.00 O ATOM 285 CB CYS A 23 2.494 6.062 -1.085 1.00 0.00 C ATOM 286 SG CYS A 23 3.373 5.821 -2.669 1.00 0.00 S ATOM 0 H CYS A 23 0.980 6.561 0.871 1.00 0.00 H new ATOM 0 HA CYS A 23 1.149 7.571 -1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.094 6.709 -0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.413 5.100 -0.579 1.00 0.00 H new ATOM 291 N CYS A 24 -0.277 4.657 -1.217 1.00 0.00 N ATOM 292 CA CYS A 24 -1.138 3.640 -1.809 1.00 0.00 C ATOM 293 C CYS A 24 -2.485 4.218 -2.241 1.00 0.00 C ATOM 294 O CYS A 24 -3.064 3.776 -3.231 1.00 0.00 O ATOM 295 CB CYS A 24 -1.376 2.488 -0.828 1.00 0.00 C ATOM 296 SG CYS A 24 0.130 1.816 -0.037 1.00 0.00 S ATOM 0 H CYS A 24 -0.052 4.504 -0.234 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.621 3.266 -2.693 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.055 2.831 -0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.881 1.680 -1.357 1.00 0.00 H new ATOM 301 N GLN A 25 -2.998 5.177 -1.477 1.00 0.00 N ATOM 302 CA GLN A 25 -4.302 5.764 -1.785 1.00 0.00 C ATOM 303 C GLN A 25 -4.220 7.082 -2.553 1.00 0.00 C ATOM 304 O GLN A 25 -4.535 7.135 -3.742 1.00 0.00 O ATOM 305 CB GLN A 25 -5.105 5.946 -0.494 1.00 0.00 C ATOM 306 CG GLN A 25 -6.482 5.335 -0.574 1.00 0.00 C ATOM 307 CD GLN A 25 -7.433 5.884 0.471 1.00 0.00 C ATOM 308 OE1 GLN A 25 -7.544 5.345 1.571 1.00 0.00 O ATOM 309 NE2 GLN A 25 -8.127 6.965 0.130 1.00 0.00 N ATOM 0 H GLN A 25 -2.540 5.562 -0.651 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.809 5.064 -2.449 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.559 5.495 0.335 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.196 7.010 -0.275 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.897 5.515 -1.566 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.402 4.255 -0.453 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.004 7.380 -0.794 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.783 7.380 0.792 1.00 0.00 H new ATOM 318 N GLN A 26 -3.808 8.131 -1.878 1.00 0.00 N ATOM 319 CA GLN A 26 -3.692 9.450 -2.507 1.00 0.00 C ATOM 320 C GLN A 26 -2.342 9.587 -3.221 1.00 0.00 C ATOM 321 O GLN A 26 -1.507 8.686 -3.141 1.00 0.00 O ATOM 322 CB GLN A 26 -3.895 10.577 -1.470 1.00 0.00 C ATOM 323 CG GLN A 26 -2.652 10.940 -0.661 1.00 0.00 C ATOM 324 CD GLN A 26 -2.484 12.438 -0.496 1.00 0.00 C ATOM 325 OE1 GLN A 26 -2.134 13.143 -1.442 1.00 0.00 O ATOM 326 NE2 GLN A 26 -2.733 12.932 0.711 1.00 0.00 N ATOM 0 H GLN A 26 -3.545 8.108 -0.893 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.480 9.545 -3.254 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.246 11.469 -1.989 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.685 10.278 -0.781 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.714 10.474 0.322 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.770 10.531 -1.153 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.021 12.311 1.467 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.636 13.933 0.882 1.00 0.00 H new ATOM 335 N PRO A 27 -2.100 10.707 -3.935 1.00 0.00 N ATOM 336 CA PRO A 27 -0.839 10.914 -4.650 1.00 0.00 C ATOM 337 C PRO A 27 0.290 11.357 -3.723 1.00 0.00 C ATOM 338 O PRO A 27 1.361 10.716 -3.750 1.00 0.00 O ATOM 339 CB PRO A 27 -1.183 12.023 -5.641 1.00 0.00 C ATOM 340 CG PRO A 27 -2.236 12.821 -4.955 1.00 0.00 C ATOM 341 CD PRO A 27 -3.022 11.850 -4.111 1.00 0.00 C ATOM 342 OXT PRO A 27 0.093 12.341 -2.979 1.00 0.00 O ATOM 0 HA PRO A 27 -0.476 9.998 -5.117 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -0.310 12.633 -5.873 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -1.546 11.614 -6.584 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.792 13.601 -4.337 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.882 13.317 -5.680 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.302 12.289 -3.153 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.945 11.547 -4.605 1.00 0.00 H new TER 350 PRO A 27