USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 205 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 Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.309 X(o=-0.31,f=-0.34) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 11.429 -4.166 0.113 1.00 0.00 N ATOM 11 CA CYS A 2 10.062 -4.561 0.412 1.00 0.00 C ATOM 12 C CYS A 2 9.123 -4.103 -0.695 1.00 0.00 C ATOM 13 O CYS A 2 8.262 -4.859 -1.143 1.00 0.00 O ATOM 14 CB CYS A 2 9.631 -4.006 1.769 1.00 0.00 C ATOM 15 SG CYS A 2 10.271 -2.345 2.137 1.00 0.00 S ATOM 0 HA CYS A 2 10.014 -5.649 0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.542 -3.980 1.808 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.961 -4.691 2.550 1.00 0.00 H new ATOM 20 N ALA A 3 9.312 -2.869 -1.151 1.00 0.00 N ATOM 21 CA ALA A 3 8.500 -2.328 -2.228 1.00 0.00 C ATOM 22 C ALA A 3 8.793 -3.080 -3.521 1.00 0.00 C ATOM 23 O ALA A 3 9.912 -3.023 -4.042 1.00 0.00 O ATOM 24 CB ALA A 3 8.775 -0.844 -2.410 1.00 0.00 C ATOM 0 H ALA A 3 10.019 -2.228 -0.791 1.00 0.00 H new ATOM 0 HA ALA A 3 7.448 -2.453 -1.972 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.158 -0.456 -3.221 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.537 -0.314 -1.488 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.827 -0.696 -2.652 1.00 0.00 H new ATOM 30 N GLY A 4 7.797 -3.794 -4.021 1.00 0.00 N ATOM 31 CA GLY A 4 7.974 -4.558 -5.239 1.00 0.00 C ATOM 32 C GLY A 4 7.796 -3.712 -6.483 1.00 0.00 C ATOM 33 O GLY A 4 8.655 -3.707 -7.368 1.00 0.00 O ATOM 0 H GLY A 4 6.868 -3.859 -3.605 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.969 -5.002 -5.244 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.258 -5.380 -5.256 1.00 0.00 H new ATOM 37 N LYS A 5 6.677 -2.994 -6.543 1.00 0.00 N ATOM 38 CA LYS A 5 6.363 -2.127 -7.675 1.00 0.00 C ATOM 39 C LYS A 5 5.012 -1.458 -7.459 1.00 0.00 C ATOM 40 O LYS A 5 4.838 -0.274 -7.735 1.00 0.00 O ATOM 41 CB LYS A 5 6.339 -2.931 -8.982 1.00 0.00 C ATOM 42 CG LYS A 5 6.181 -2.076 -10.231 1.00 0.00 C ATOM 43 CD LYS A 5 6.336 -2.907 -11.495 1.00 0.00 C ATOM 44 CE LYS A 5 7.726 -3.519 -11.591 1.00 0.00 C ATOM 45 NZ LYS A 5 7.886 -4.346 -12.819 1.00 0.00 N ATOM 0 H LYS A 5 5.966 -2.997 -5.812 1.00 0.00 H new ATOM 0 HA LYS A 5 7.137 -1.363 -7.749 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.263 -3.504 -9.061 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.520 -3.649 -8.940 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.201 -1.599 -10.225 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.924 -1.279 -10.224 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.587 -3.699 -11.506 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.151 -2.281 -12.368 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.473 -2.725 -11.588 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.913 -4.135 -10.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.846 -4.745 -12.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.190 -5.119 -12.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.733 -3.753 -13.659 1.00 0.00 H new ATOM 59 N ALA A 6 4.062 -2.236 -6.961 1.00 0.00 N ATOM 60 CA ALA A 6 2.716 -1.751 -6.701 1.00 0.00 C ATOM 61 C ALA A 6 2.041 -2.643 -5.672 1.00 0.00 C ATOM 62 O ALA A 6 2.482 -3.769 -5.440 1.00 0.00 O ATOM 63 CB ALA A 6 1.902 -1.709 -7.986 1.00 0.00 C ATOM 0 H ALA A 6 4.203 -3.219 -6.727 1.00 0.00 H new ATOM 0 HA ALA A 6 2.777 -0.736 -6.308 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.898 -1.343 -7.769 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.385 -1.042 -8.701 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.839 -2.711 -8.410 1.00 0.00 H new ATOM 69 N CYS A 7 0.988 -2.140 -5.051 1.00 0.00 N ATOM 70 CA CYS A 7 0.266 -2.895 -4.041 1.00 0.00 C ATOM 71 C CYS A 7 -1.197 -2.467 -4.010 1.00 0.00 C ATOM 72 O CYS A 7 -1.503 -1.282 -4.117 1.00 0.00 O ATOM 73 CB CYS A 7 0.915 -2.689 -2.670 1.00 0.00 C ATOM 74 SG CYS A 7 0.118 -3.610 -1.317 1.00 0.00 S ATOM 0 H CYS A 7 0.613 -1.208 -5.229 1.00 0.00 H new ATOM 0 HA CYS A 7 0.310 -3.955 -4.291 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.962 -2.986 -2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.898 -1.626 -2.429 1.00 0.00 H new ATOM 79 N ASN A 8 -2.096 -3.429 -3.870 1.00 0.00 N ATOM 80 CA ASN A 8 -3.523 -3.135 -3.828 1.00 0.00 C ATOM 81 C ASN A 8 -4.148 -3.704 -2.568 1.00 0.00 C ATOM 82 O ASN A 8 -3.942 -4.875 -2.238 1.00 0.00 O ATOM 83 CB ASN A 8 -4.235 -3.702 -5.061 1.00 0.00 C ATOM 84 CG ASN A 8 -4.203 -2.760 -6.249 1.00 0.00 C ATOM 85 OD1 ASN A 8 -3.140 -2.358 -6.715 1.00 0.00 O ATOM 86 ND2 ASN A 8 -5.376 -2.406 -6.755 1.00 0.00 N ATOM 0 H ASN A 8 -1.865 -4.419 -3.784 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.640 -2.051 -3.825 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.769 -4.647 -5.341 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.272 -3.922 -4.806 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.417 -1.779 -7.559 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.238 -2.760 -6.341 1.00 0.00 H new ATOM 93 N LEU A 9 -4.916 -2.872 -1.872 1.00 0.00 N ATOM 94 CA LEU A 9 -5.590 -3.271 -0.637 1.00 0.00 C ATOM 95 C LEU A 9 -6.795 -4.174 -0.935 1.00 0.00 C ATOM 96 O LEU A 9 -7.908 -3.928 -0.474 1.00 0.00 O ATOM 97 CB LEU A 9 -6.030 -2.025 0.142 1.00 0.00 C ATOM 98 CG LEU A 9 -6.512 -2.278 1.573 1.00 0.00 C ATOM 99 CD1 LEU A 9 -5.393 -2.859 2.423 1.00 0.00 C ATOM 100 CD2 LEU A 9 -7.042 -0.993 2.190 1.00 0.00 C ATOM 0 H LEU A 9 -5.090 -1.905 -2.145 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.889 -3.841 -0.028 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.194 -1.326 0.177 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.832 -1.536 -0.412 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.324 -3.004 1.538 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.757 -3.031 3.436 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.061 -3.803 1.991 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.557 -2.160 2.452 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.381 -1.190 3.207 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.249 -0.245 2.210 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.877 -0.621 1.596 1.00 0.00 H new ATOM 112 N LEU A 10 -6.555 -5.217 -1.712 1.00 0.00 N ATOM 113 CA LEU A 10 -7.593 -6.170 -2.082 1.00 0.00 C ATOM 114 C LEU A 10 -7.159 -7.577 -1.698 1.00 0.00 C ATOM 115 O LEU A 10 -7.933 -8.356 -1.149 1.00 0.00 O ATOM 116 CB LEU A 10 -7.885 -6.121 -3.591 1.00 0.00 C ATOM 117 CG LEU A 10 -8.691 -4.914 -4.095 1.00 0.00 C ATOM 118 CD1 LEU A 10 -9.918 -4.678 -3.227 1.00 0.00 C ATOM 119 CD2 LEU A 10 -7.826 -3.665 -4.163 1.00 0.00 C ATOM 0 H LEU A 10 -5.638 -5.428 -2.104 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.504 -5.901 -1.547 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.934 -6.142 -4.123 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.423 -7.029 -3.864 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.031 -5.140 -5.106 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -10.471 -3.818 -3.605 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.557 -5.561 -3.253 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.606 -4.486 -2.200 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.424 -2.828 -4.523 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.440 -3.435 -3.170 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.993 -3.836 -4.845 1.00 0.00 H new ATOM 131 N GLY A 11 -5.906 -7.888 -1.999 1.00 0.00 N ATOM 132 CA GLY A 11 -5.361 -9.194 -1.695 1.00 0.00 C ATOM 133 C GLY A 11 -3.923 -9.303 -2.145 1.00 0.00 C ATOM 134 O GLY A 11 -3.541 -10.259 -2.814 1.00 0.00 O ATOM 0 H GLY A 11 -5.252 -7.251 -2.453 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.424 -9.377 -0.622 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.958 -9.963 -2.185 1.00 0.00 H new ATOM 138 N LEU A 12 -3.129 -8.304 -1.788 1.00 0.00 N ATOM 139 CA LEU A 12 -1.727 -8.267 -2.163 1.00 0.00 C ATOM 140 C LEU A 12 -0.936 -7.548 -1.078 1.00 0.00 C ATOM 141 O LEU A 12 -1.387 -6.539 -0.541 1.00 0.00 O ATOM 142 CB LEU A 12 -1.574 -7.556 -3.524 1.00 0.00 C ATOM 143 CG LEU A 12 -0.223 -7.716 -4.245 1.00 0.00 C ATOM 144 CD1 LEU A 12 0.832 -6.782 -3.666 1.00 0.00 C ATOM 145 CD2 LEU A 12 0.253 -9.160 -4.184 1.00 0.00 C ATOM 0 H LEU A 12 -3.437 -7.504 -1.235 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.339 -9.281 -2.262 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.358 -7.921 -4.188 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.754 -6.492 -3.373 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.373 -7.443 -5.290 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.773 -6.921 -4.198 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.503 -5.749 -3.776 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.976 -7.007 -2.609 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.209 -9.250 -4.700 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.372 -9.460 -3.143 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.481 -9.806 -4.666 1.00 0.00 H new ATOM 157 N THR A 13 0.234 -8.075 -0.761 1.00 0.00 N ATOM 158 CA THR A 13 1.086 -7.489 0.254 1.00 0.00 C ATOM 159 C THR A 13 2.545 -7.774 -0.073 1.00 0.00 C ATOM 160 O THR A 13 2.880 -8.851 -0.570 1.00 0.00 O ATOM 161 CB THR A 13 0.746 -8.017 1.670 1.00 0.00 C ATOM 162 OG1 THR A 13 1.607 -7.412 2.645 1.00 0.00 O ATOM 163 CG2 THR A 13 0.879 -9.534 1.745 1.00 0.00 C ATOM 0 H THR A 13 0.616 -8.914 -1.197 1.00 0.00 H new ATOM 0 HA THR A 13 0.912 -6.413 0.255 1.00 0.00 H new ATOM 0 HB THR A 13 -0.290 -7.752 1.882 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.382 -7.752 3.536 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.633 -9.871 2.752 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.196 -9.995 1.031 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.903 -9.822 1.506 1.00 0.00 H new ATOM 171 N CYS A 14 3.402 -6.802 0.189 1.00 0.00 N ATOM 172 CA CYS A 14 4.821 -6.942 -0.084 1.00 0.00 C ATOM 173 C CYS A 14 5.542 -7.499 1.146 1.00 0.00 C ATOM 174 O CYS A 14 4.913 -8.145 1.992 1.00 0.00 O ATOM 175 CB CYS A 14 5.394 -5.585 -0.498 1.00 0.00 C ATOM 176 SG CYS A 14 4.460 -4.780 -1.847 1.00 0.00 S ATOM 0 H CYS A 14 3.137 -5.903 0.592 1.00 0.00 H new ATOM 0 HA CYS A 14 4.971 -7.646 -0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.406 -4.925 0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.429 -5.717 -0.812 1.00 0.00 H new ATOM 181 N ASP A 15 6.847 -7.256 1.243 1.00 0.00 N ATOM 182 CA ASP A 15 7.645 -7.741 2.373 1.00 0.00 C ATOM 183 C ASP A 15 7.097 -7.221 3.695 1.00 0.00 C ATOM 184 O ASP A 15 6.678 -6.063 3.796 1.00 0.00 O ATOM 185 CB ASP A 15 9.111 -7.320 2.241 1.00 0.00 C ATOM 186 CG ASP A 15 9.834 -7.979 1.082 1.00 0.00 C ATOM 187 OD1 ASP A 15 9.225 -8.830 0.404 1.00 0.00 O ATOM 188 OD2 ASP A 15 11.016 -7.638 0.854 1.00 0.00 O ATOM 0 H ASP A 15 7.378 -6.725 0.552 1.00 0.00 H new ATOM 0 HA ASP A 15 7.584 -8.829 2.360 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.159 -6.238 2.119 1.00 0.00 H new ATOM 0 HB3 ASP A 15 9.633 -7.560 3.167 1.00 0.00 H new ATOM 193 N ALA A 16 7.104 -8.083 4.702 1.00 0.00 N ATOM 194 CA ALA A 16 6.613 -7.726 6.025 1.00 0.00 C ATOM 195 C ALA A 16 7.453 -6.609 6.636 1.00 0.00 C ATOM 196 O ALA A 16 8.678 -6.698 6.692 1.00 0.00 O ATOM 197 CB ALA A 16 6.608 -8.945 6.935 1.00 0.00 C ATOM 0 H ALA A 16 7.447 -9.041 4.627 1.00 0.00 H new ATOM 0 HA ALA A 16 5.591 -7.363 5.921 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.238 -8.662 7.921 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.960 -9.713 6.511 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.622 -9.335 7.026 1.00 0.00 H new ATOM 203 N GLY A 17 6.783 -5.557 7.080 1.00 0.00 N ATOM 204 CA GLY A 17 7.470 -4.429 7.671 1.00 0.00 C ATOM 205 C GLY A 17 7.090 -3.136 6.989 1.00 0.00 C ATOM 206 O GLY A 17 6.714 -2.162 7.642 1.00 0.00 O ATOM 0 H GLY A 17 5.768 -5.465 7.041 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.227 -4.368 8.732 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.547 -4.578 7.598 1.00 0.00 H new ATOM 210 N CYS A 18 7.160 -3.140 5.668 1.00 0.00 N ATOM 211 CA CYS A 18 6.803 -1.976 4.883 1.00 0.00 C ATOM 212 C CYS A 18 5.318 -2.035 4.549 1.00 0.00 C ATOM 213 O CYS A 18 4.857 -2.936 3.845 1.00 0.00 O ATOM 214 CB CYS A 18 7.658 -1.913 3.618 1.00 0.00 C ATOM 215 SG CYS A 18 9.453 -1.936 3.949 1.00 0.00 S ATOM 0 H CYS A 18 7.463 -3.943 5.117 1.00 0.00 H new ATOM 0 HA CYS A 18 6.994 -1.068 5.455 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.404 -2.756 2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.410 -1.006 3.066 1.00 0.00 H new ATOM 220 N PHE A 19 4.574 -1.095 5.104 1.00 0.00 N ATOM 221 CA PHE A 19 3.128 -1.037 4.924 1.00 0.00 C ATOM 222 C PHE A 19 2.723 -0.763 3.478 1.00 0.00 C ATOM 223 O PHE A 19 3.382 -0.008 2.757 1.00 0.00 O ATOM 224 CB PHE A 19 2.514 0.017 5.861 1.00 0.00 C ATOM 225 CG PHE A 19 3.001 1.428 5.639 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.435 2.236 4.661 1.00 0.00 C ATOM 227 CD2 PHE A 19 4.014 1.953 6.427 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.874 3.533 4.471 1.00 0.00 C ATOM 229 CE2 PHE A 19 4.454 3.250 6.242 1.00 0.00 C ATOM 230 CZ PHE A 19 3.885 4.040 5.262 1.00 0.00 C ATOM 0 H PHE A 19 4.950 -0.351 5.691 1.00 0.00 H new ATOM 0 HA PHE A 19 2.738 -2.022 5.180 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.431 -0.000 5.743 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.727 -0.267 6.892 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.642 1.846 4.041 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.465 1.341 7.194 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.427 4.149 3.705 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.243 3.646 6.864 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.231 5.053 5.115 1.00 0.00 H new ATOM 240 N CYS A 20 1.614 -1.368 3.076 1.00 0.00 N ATOM 241 CA CYS A 20 1.070 -1.184 1.741 1.00 0.00 C ATOM 242 C CYS A 20 0.398 0.181 1.678 1.00 0.00 C ATOM 243 O CYS A 20 -0.739 0.345 2.116 1.00 0.00 O ATOM 244 CB CYS A 20 0.067 -2.299 1.424 1.00 0.00 C ATOM 245 SG CYS A 20 -0.748 -2.154 -0.200 1.00 0.00 S ATOM 0 H CYS A 20 1.069 -1.998 3.665 1.00 0.00 H new ATOM 0 HA CYS A 20 1.868 -1.231 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.584 -3.258 1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.699 -2.311 2.200 1.00 0.00 H new ATOM 250 N ARG A 21 1.124 1.167 1.177 1.00 0.00 N ATOM 251 CA ARG A 21 0.613 2.523 1.102 1.00 0.00 C ATOM 252 C ARG A 21 -0.318 2.708 -0.087 1.00 0.00 C ATOM 253 O ARG A 21 0.077 2.498 -1.234 1.00 0.00 O ATOM 254 CB ARG A 21 1.768 3.518 0.992 1.00 0.00 C ATOM 255 CG ARG A 21 1.338 4.972 1.086 1.00 0.00 C ATOM 256 CD ARG A 21 2.378 5.902 0.475 1.00 0.00 C ATOM 257 NE ARG A 21 2.416 5.800 -0.991 1.00 0.00 N ATOM 258 CZ ARG A 21 1.564 6.431 -1.813 1.00 0.00 C ATOM 259 NH1 ARG A 21 0.701 7.320 -1.333 1.00 0.00 N ATOM 260 NH2 ARG A 21 1.597 6.194 -3.122 1.00 0.00 N ATOM 0 H ARG A 21 2.071 1.052 0.816 1.00 0.00 H new ATOM 0 HA ARG A 21 0.048 2.708 2.016 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.490 3.311 1.782 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.281 3.361 0.043 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.385 5.104 0.574 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.179 5.239 2.131 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.157 6.930 0.761 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.361 5.663 0.880 1.00 0.00 H new ATOM 0 HE ARG A 21 3.136 5.212 -1.410 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.684 7.526 -0.334 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.056 7.796 -1.963 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.272 5.531 -3.503 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.948 6.676 -3.744 1.00 0.00 H new ATOM 274 N PRO A 22 -1.551 3.153 0.170 1.00 0.00 N ATOM 275 CA PRO A 22 -2.517 3.421 -0.886 1.00 0.00 C ATOM 276 C PRO A 22 -2.088 4.648 -1.666 1.00 0.00 C ATOM 277 O PRO A 22 -1.301 5.448 -1.162 1.00 0.00 O ATOM 278 CB PRO A 22 -3.820 3.692 -0.143 1.00 0.00 C ATOM 279 CG PRO A 22 -3.407 4.130 1.222 1.00 0.00 C ATOM 280 CD PRO A 22 -2.077 3.477 1.505 1.00 0.00 C ATOM 0 HA PRO A 22 -2.610 2.601 -1.598 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.406 4.463 -0.644 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.442 2.798 -0.099 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.323 5.216 1.271 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.149 3.834 1.964 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.409 4.148 2.045 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.193 2.582 2.117 1.00 0.00 H new ATOM 288 N ASP A 23 -2.576 4.792 -2.885 1.00 0.00 N ATOM 289 CA ASP A 23 -2.202 5.934 -3.715 1.00 0.00 C ATOM 290 C ASP A 23 -2.503 7.243 -2.997 1.00 0.00 C ATOM 291 O ASP A 23 -1.622 8.095 -2.834 1.00 0.00 O ATOM 292 CB ASP A 23 -2.931 5.896 -5.052 1.00 0.00 C ATOM 293 CG ASP A 23 -2.488 7.022 -5.964 1.00 0.00 C ATOM 294 OD1 ASP A 23 -1.272 7.110 -6.244 1.00 0.00 O ATOM 295 OD2 ASP A 23 -3.350 7.811 -6.395 1.00 0.00 O ATOM 0 H ASP A 23 -3.227 4.141 -3.324 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.130 5.874 -3.901 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.747 4.939 -5.540 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.005 5.966 -4.883 1.00 0.00 H new ATOM 300 N GLY A 24 -3.737 7.382 -2.539 1.00 0.00 N ATOM 301 CA GLY A 24 -4.130 8.571 -1.825 1.00 0.00 C ATOM 302 C GLY A 24 -5.291 8.312 -0.890 1.00 0.00 C ATOM 303 O GLY A 24 -5.373 7.251 -0.269 1.00 0.00 O ATOM 0 H GLY A 24 -4.475 6.687 -2.651 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.282 8.948 -1.254 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.405 9.348 -2.538 1.00 0.00 H new ATOM 307 N VAL A 25 -6.190 9.275 -0.791 1.00 0.00 N ATOM 308 CA VAL A 25 -7.350 9.148 0.075 1.00 0.00 C ATOM 309 C VAL A 25 -8.494 8.419 -0.624 1.00 0.00 C ATOM 310 O VAL A 25 -8.875 8.761 -1.741 1.00 0.00 O ATOM 311 CB VAL A 25 -7.840 10.524 0.581 1.00 0.00 C ATOM 312 CG1 VAL A 25 -6.838 11.118 1.560 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.081 11.483 -0.579 1.00 0.00 C ATOM 0 H VAL A 25 -6.139 10.157 -1.301 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.033 8.557 0.934 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.788 10.374 1.097 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.198 12.087 1.907 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.721 10.448 2.412 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -5.876 11.245 1.064 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.425 12.442 -0.192 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.152 11.626 -1.132 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.838 11.067 -1.244 1.00 0.00 H new ATOM 323 N GLY A 26 -9.033 7.416 0.057 1.00 0.00 N ATOM 324 CA GLY A 26 -10.136 6.640 -0.484 1.00 0.00 C ATOM 325 C GLY A 26 -9.761 5.845 -1.719 1.00 0.00 C ATOM 326 O GLY A 26 -10.581 5.655 -2.615 1.00 0.00 O ATOM 0 H GLY A 26 -8.723 7.123 0.984 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.501 5.956 0.283 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -10.958 7.312 -0.729 1.00 0.00 H new ATOM 330 N ILE A 27 -8.525 5.366 -1.767 1.00 0.00 N ATOM 331 CA ILE A 27 -8.064 4.580 -2.901 1.00 0.00 C ATOM 332 C ILE A 27 -7.519 3.243 -2.419 1.00 0.00 C ATOM 333 O ILE A 27 -6.803 3.176 -1.423 1.00 0.00 O ATOM 334 CB ILE A 27 -6.975 5.313 -3.713 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.410 6.752 -4.018 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.682 4.564 -5.007 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.384 7.554 -4.790 1.00 0.00 C ATOM 0 H ILE A 27 -7.827 5.508 -1.037 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.921 4.423 -3.556 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.064 5.345 -3.116 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.340 6.727 -4.587 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.624 7.263 -3.079 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.912 5.094 -5.568 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.334 3.558 -4.774 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.591 4.504 -5.606 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.766 8.560 -4.966 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.460 7.612 -4.215 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.186 7.068 -5.746 1.00 0.00 H new ATOM 349 N VAL A 28 -7.877 2.187 -3.128 1.00 0.00 N ATOM 350 CA VAL A 28 -7.442 0.838 -2.781 1.00 0.00 C ATOM 351 C VAL A 28 -6.114 0.494 -3.448 1.00 0.00 C ATOM 352 O VAL A 28 -5.329 -0.294 -2.924 1.00 0.00 O ATOM 353 CB VAL A 28 -8.500 -0.213 -3.178 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.764 -0.034 -2.352 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.813 -0.127 -4.666 1.00 0.00 C ATOM 0 H VAL A 28 -8.473 2.235 -3.955 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.311 0.817 -1.699 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.093 -1.203 -2.974 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.499 -0.783 -2.645 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.527 -0.152 -1.295 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.173 0.962 -2.523 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.561 -0.877 -4.924 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.198 0.866 -4.900 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.904 -0.308 -5.240 1.00 0.00 H new ATOM 365 N ALA A 29 -5.877 1.089 -4.607 1.00 0.00 N ATOM 366 CA ALA A 29 -4.649 0.859 -5.348 1.00 0.00 C ATOM 367 C ALA A 29 -3.547 1.769 -4.833 1.00 0.00 C ATOM 368 O ALA A 29 -3.818 2.890 -4.406 1.00 0.00 O ATOM 369 CB ALA A 29 -4.878 1.086 -6.836 1.00 0.00 C ATOM 0 H ALA A 29 -6.524 1.738 -5.056 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.340 -0.176 -5.202 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.949 0.910 -7.378 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.644 0.398 -7.195 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.206 2.112 -7.001 1.00 0.00 H new ATOM 375 N GLY A 30 -2.317 1.286 -4.866 1.00 0.00 N ATOM 376 CA GLY A 30 -1.202 2.076 -4.398 1.00 0.00 C ATOM 377 C GLY A 30 0.117 1.355 -4.568 1.00 0.00 C ATOM 378 O GLY A 30 0.297 0.590 -5.518 1.00 0.00 O ATOM 0 H GLY A 30 -2.071 0.358 -5.210 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.172 3.019 -4.944 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.348 2.321 -3.346 1.00 0.00 H new ATOM 382 N VAL A 31 1.034 1.586 -3.646 1.00 0.00 N ATOM 383 CA VAL A 31 2.337 0.950 -3.689 1.00 0.00 C ATOM 384 C VAL A 31 2.916 0.820 -2.283 1.00 0.00 C ATOM 385 O VAL A 31 2.878 1.767 -1.496 1.00 0.00 O ATOM 386 CB VAL A 31 3.318 1.729 -4.603 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.463 3.177 -4.154 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.677 1.044 -4.652 1.00 0.00 C ATOM 0 H VAL A 31 0.898 2.214 -2.854 1.00 0.00 H new ATOM 0 HA VAL A 31 2.204 -0.047 -4.110 1.00 0.00 H new ATOM 0 HB VAL A 31 2.899 1.731 -5.609 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.157 3.695 -4.815 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.491 3.669 -4.191 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.845 3.205 -3.133 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.347 1.610 -5.300 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.097 0.997 -3.647 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.561 0.034 -5.044 1.00 0.00 H new ATOM 398 N CYS A 32 3.461 -0.348 -1.977 1.00 0.00 N ATOM 399 CA CYS A 32 4.066 -0.582 -0.678 1.00 0.00 C ATOM 400 C CYS A 32 5.348 0.225 -0.565 1.00 0.00 C ATOM 401 O CYS A 32 6.047 0.415 -1.558 1.00 0.00 O ATOM 402 CB CYS A 32 4.353 -2.073 -0.477 1.00 0.00 C ATOM 403 SG CYS A 32 5.173 -2.880 -1.892 1.00 0.00 S ATOM 0 H CYS A 32 3.496 -1.146 -2.611 1.00 0.00 H new ATOM 0 HA CYS A 32 3.372 -0.265 0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.979 -2.194 0.407 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.413 -2.587 -0.275 1.00 0.00 H new ATOM 408 N VAL A 33 5.648 0.703 0.632 1.00 0.00 N ATOM 409 CA VAL A 33 6.856 1.483 0.846 1.00 0.00 C ATOM 410 C VAL A 33 8.063 0.557 0.943 1.00 0.00 C ATOM 411 O VAL A 33 9.195 1.065 1.071 1.00 0.00 O ATOM 412 CB VAL A 33 6.760 2.359 2.114 1.00 0.00 C ATOM 413 CG1 VAL A 33 5.664 3.403 1.957 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.513 1.506 3.350 1.00 0.00 C ATOM 415 OXT VAL A 33 7.859 -0.677 0.888 1.00 0.00 O ATOM 0 H VAL A 33 5.076 0.566 1.465 1.00 0.00 H new ATOM 0 HA VAL A 33 6.973 2.150 -0.008 1.00 0.00 H new ATOM 0 HB VAL A 33 7.713 2.872 2.244 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.610 4.012 2.859 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.889 4.041 1.102 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.708 2.905 1.797 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.450 2.148 4.229 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.578 0.958 3.233 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.334 0.800 3.475 1.00 0.00 H new