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 X(o=0,f=-0.24) USER MOD Single : A 13 THR OG1 : rot -55:sc= 0.698 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 10.554 -0.449 -0.666 1.00 0.00 N ATOM 11 CA CYS A 2 10.309 -1.812 -1.102 1.00 0.00 C ATOM 12 C CYS A 2 9.211 -1.827 -2.152 1.00 0.00 C ATOM 13 O CYS A 2 8.387 -2.739 -2.222 1.00 0.00 O ATOM 14 CB CYS A 2 9.914 -2.649 0.107 1.00 0.00 C ATOM 15 SG CYS A 2 10.754 -2.119 1.640 1.00 0.00 S ATOM 0 HA CYS A 2 11.210 -2.232 -1.549 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.835 -2.587 0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.150 -3.695 -0.088 1.00 0.00 H new ATOM 20 N ALA A 3 9.210 -0.787 -2.963 1.00 0.00 N ATOM 21 CA ALA A 3 8.230 -0.632 -4.022 1.00 0.00 C ATOM 22 C ALA A 3 8.549 -1.532 -5.205 1.00 0.00 C ATOM 23 O ALA A 3 9.232 -1.124 -6.142 1.00 0.00 O ATOM 24 CB ALA A 3 8.160 0.816 -4.469 1.00 0.00 C ATOM 0 H ALA A 3 9.887 -0.026 -2.907 1.00 0.00 H new ATOM 0 HA ALA A 3 7.259 -0.928 -3.625 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.421 0.916 -5.264 1.00 0.00 H new ATOM 0 HB2 ALA A 3 7.873 1.444 -3.625 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.136 1.130 -4.840 1.00 0.00 H new ATOM 30 N GLY A 4 8.051 -2.757 -5.146 1.00 0.00 N ATOM 31 CA GLY A 4 8.284 -3.713 -6.213 1.00 0.00 C ATOM 32 C GLY A 4 7.698 -3.246 -7.530 1.00 0.00 C ATOM 33 O GLY A 4 8.331 -3.363 -8.578 1.00 0.00 O ATOM 0 H GLY A 4 7.486 -3.110 -4.374 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.356 -3.873 -6.329 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.846 -4.674 -5.941 1.00 0.00 H new ATOM 37 N LYS A 5 6.489 -2.698 -7.465 1.00 0.00 N ATOM 38 CA LYS A 5 5.807 -2.187 -8.646 1.00 0.00 C ATOM 39 C LYS A 5 4.511 -1.494 -8.246 1.00 0.00 C ATOM 40 O LYS A 5 4.253 -0.362 -8.647 1.00 0.00 O ATOM 41 CB LYS A 5 5.505 -3.317 -9.640 1.00 0.00 C ATOM 42 CG LYS A 5 4.949 -2.823 -10.965 1.00 0.00 C ATOM 43 CD LYS A 5 5.902 -1.845 -11.632 1.00 0.00 C ATOM 44 CE LYS A 5 5.312 -1.266 -12.906 1.00 0.00 C ATOM 45 NZ LYS A 5 6.211 -0.250 -13.516 1.00 0.00 N ATOM 0 H LYS A 5 5.959 -2.597 -6.599 1.00 0.00 H new ATOM 0 HA LYS A 5 6.467 -1.467 -9.131 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.419 -3.881 -9.826 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.791 -4.006 -9.189 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.772 -3.671 -11.627 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.985 -2.341 -10.801 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.137 -1.037 -10.940 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.840 -2.350 -11.862 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.132 -2.069 -13.621 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.346 -0.812 -12.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.775 0.123 -14.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.363 0.528 -12.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.124 -0.690 -13.749 1.00 0.00 H new ATOM 59 N ALA A 6 3.707 -2.192 -7.452 1.00 0.00 N ATOM 60 CA ALA A 6 2.429 -1.673 -6.982 1.00 0.00 C ATOM 61 C ALA A 6 1.871 -2.591 -5.908 1.00 0.00 C ATOM 62 O ALA A 6 2.253 -3.758 -5.831 1.00 0.00 O ATOM 63 CB ALA A 6 1.440 -1.547 -8.134 1.00 0.00 C ATOM 0 H ALA A 6 3.922 -3.131 -7.117 1.00 0.00 H new ATOM 0 HA ALA A 6 2.587 -0.680 -6.561 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.493 -1.158 -7.760 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.841 -0.866 -8.885 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.277 -2.527 -8.583 1.00 0.00 H new ATOM 69 N CYS A 7 0.977 -2.070 -5.084 1.00 0.00 N ATOM 70 CA CYS A 7 0.374 -2.861 -4.024 1.00 0.00 C ATOM 71 C CYS A 7 -1.027 -2.361 -3.708 1.00 0.00 C ATOM 72 O CYS A 7 -1.228 -1.181 -3.438 1.00 0.00 O ATOM 73 CB CYS A 7 1.229 -2.816 -2.756 1.00 0.00 C ATOM 74 SG CYS A 7 0.509 -3.736 -1.356 1.00 0.00 S ATOM 0 H CYS A 7 0.653 -1.104 -5.128 1.00 0.00 H new ATOM 0 HA CYS A 7 0.314 -3.891 -4.375 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.215 -3.223 -2.978 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.372 -1.776 -2.461 1.00 0.00 H new ATOM 79 N ASN A 8 -1.990 -3.265 -3.725 1.00 0.00 N ATOM 80 CA ASN A 8 -3.367 -2.912 -3.415 1.00 0.00 C ATOM 81 C ASN A 8 -3.639 -3.164 -1.943 1.00 0.00 C ATOM 82 O ASN A 8 -3.240 -4.198 -1.405 1.00 0.00 O ATOM 83 CB ASN A 8 -4.344 -3.716 -4.277 1.00 0.00 C ATOM 84 CG ASN A 8 -4.464 -3.178 -5.690 1.00 0.00 C ATOM 85 OD1 ASN A 8 -3.475 -3.047 -6.405 1.00 0.00 O ATOM 86 ND2 ASN A 8 -5.684 -2.872 -6.105 1.00 0.00 N ATOM 0 H ASN A 8 -1.846 -4.249 -3.950 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.513 -1.854 -3.634 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.017 -4.755 -4.316 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.327 -3.709 -3.806 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.827 -2.513 -7.049 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.481 -2.995 -5.480 1.00 0.00 H new ATOM 93 N LEU A 9 -4.312 -2.221 -1.295 1.00 0.00 N ATOM 94 CA LEU A 9 -4.636 -2.332 0.127 1.00 0.00 C ATOM 95 C LEU A 9 -5.767 -3.345 0.356 1.00 0.00 C ATOM 96 O LEU A 9 -6.721 -3.085 1.087 1.00 0.00 O ATOM 97 CB LEU A 9 -5.020 -0.956 0.684 1.00 0.00 C ATOM 98 CG LEU A 9 -5.074 -0.856 2.211 1.00 0.00 C ATOM 99 CD1 LEU A 9 -3.702 -1.121 2.814 1.00 0.00 C ATOM 100 CD2 LEU A 9 -5.589 0.512 2.636 1.00 0.00 C ATOM 0 H LEU A 9 -4.647 -1.363 -1.734 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.754 -2.693 0.657 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.305 -0.221 0.314 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.996 -0.681 0.284 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.763 -1.615 2.582 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.761 -1.045 3.900 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.370 -2.122 2.537 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.991 -0.386 2.437 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.621 0.567 3.724 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.924 1.286 2.253 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.591 0.664 2.235 1.00 0.00 H new ATOM 112 N LEU A 10 -5.638 -4.504 -0.272 1.00 0.00 N ATOM 113 CA LEU A 10 -6.616 -5.575 -0.148 1.00 0.00 C ATOM 114 C LEU A 10 -5.901 -6.848 0.280 1.00 0.00 C ATOM 115 O LEU A 10 -6.355 -7.959 0.012 1.00 0.00 O ATOM 116 CB LEU A 10 -7.351 -5.821 -1.480 1.00 0.00 C ATOM 117 CG LEU A 10 -8.350 -4.741 -1.928 1.00 0.00 C ATOM 118 CD1 LEU A 10 -9.287 -4.363 -0.791 1.00 0.00 C ATOM 119 CD2 LEU A 10 -7.634 -3.515 -2.474 1.00 0.00 C ATOM 0 H LEU A 10 -4.852 -4.729 -0.882 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.357 -5.285 0.597 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.603 -5.939 -2.264 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.885 -6.768 -1.404 1.00 0.00 H new ATOM 0 HG LEU A 10 -8.950 -5.160 -2.736 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -9.984 -3.598 -1.133 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.844 -5.244 -0.470 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -8.706 -3.977 0.046 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.369 -2.771 -2.782 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.993 -3.093 -1.700 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.026 -3.801 -3.332 1.00 0.00 H new ATOM 131 N GLY A 11 -4.767 -6.665 0.939 1.00 0.00 N ATOM 132 CA GLY A 11 -3.974 -7.783 1.398 1.00 0.00 C ATOM 133 C GLY A 11 -2.562 -7.353 1.725 1.00 0.00 C ATOM 134 O GLY A 11 -2.360 -6.355 2.415 1.00 0.00 O ATOM 0 H GLY A 11 -4.379 -5.749 1.166 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.437 -8.223 2.281 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.953 -8.557 0.631 1.00 0.00 H new ATOM 138 N LEU A 12 -1.585 -8.090 1.217 1.00 0.00 N ATOM 139 CA LEU A 12 -0.186 -7.767 1.452 1.00 0.00 C ATOM 140 C LEU A 12 0.695 -8.396 0.379 1.00 0.00 C ATOM 141 O LEU A 12 0.433 -9.507 -0.081 1.00 0.00 O ATOM 142 CB LEU A 12 0.265 -8.174 2.884 1.00 0.00 C ATOM 143 CG LEU A 12 0.383 -9.680 3.241 1.00 0.00 C ATOM 144 CD1 LEU A 12 -0.828 -10.484 2.788 1.00 0.00 C ATOM 145 CD2 LEU A 12 1.672 -10.284 2.697 1.00 0.00 C ATOM 0 H LEU A 12 -1.736 -8.917 0.639 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.073 -6.685 1.386 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.238 -7.717 3.064 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.434 -7.723 3.589 1.00 0.00 H new ATOM 0 HG LEU A 12 0.414 -9.736 4.329 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.694 -11.530 3.063 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.724 -10.095 3.270 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.934 -10.404 1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.721 -11.339 2.966 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.691 -10.185 1.612 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.528 -9.761 3.124 1.00 0.00 H new ATOM 157 N THR A 13 1.723 -7.666 -0.024 1.00 0.00 N ATOM 158 CA THR A 13 2.648 -8.125 -1.049 1.00 0.00 C ATOM 159 C THR A 13 3.883 -7.223 -1.055 1.00 0.00 C ATOM 160 O THR A 13 4.383 -6.807 -2.101 1.00 0.00 O ATOM 161 CB THR A 13 1.977 -8.158 -2.449 1.00 0.00 C ATOM 162 OG1 THR A 13 2.913 -8.592 -3.444 1.00 0.00 O ATOM 163 CG2 THR A 13 1.417 -6.794 -2.834 1.00 0.00 C ATOM 0 H THR A 13 1.940 -6.742 0.349 1.00 0.00 H new ATOM 0 HA THR A 13 2.949 -9.147 -0.817 1.00 0.00 H new ATOM 0 HB THR A 13 1.149 -8.865 -2.397 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.708 -8.019 -3.417 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.955 -6.855 -3.819 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.670 -6.487 -2.102 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.225 -6.062 -2.857 1.00 0.00 H new ATOM 171 N CYS A 14 4.367 -6.929 0.144 1.00 0.00 N ATOM 172 CA CYS A 14 5.534 -6.082 0.318 1.00 0.00 C ATOM 173 C CYS A 14 6.490 -6.719 1.314 1.00 0.00 C ATOM 174 O CYS A 14 6.066 -7.511 2.161 1.00 0.00 O ATOM 175 CB CYS A 14 5.120 -4.701 0.828 1.00 0.00 C ATOM 176 SG CYS A 14 3.727 -3.945 -0.074 1.00 0.00 S ATOM 0 H CYS A 14 3.963 -7.269 1.017 1.00 0.00 H new ATOM 0 HA CYS A 14 6.029 -5.972 -0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.852 -4.782 1.881 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.980 -4.033 0.768 1.00 0.00 H new ATOM 181 N ASP A 15 7.766 -6.375 1.202 1.00 0.00 N ATOM 182 CA ASP A 15 8.800 -6.902 2.086 1.00 0.00 C ATOM 183 C ASP A 15 8.459 -6.609 3.544 1.00 0.00 C ATOM 184 O ASP A 15 7.792 -5.614 3.848 1.00 0.00 O ATOM 185 CB ASP A 15 10.163 -6.293 1.742 1.00 0.00 C ATOM 186 CG ASP A 15 10.504 -6.409 0.268 1.00 0.00 C ATOM 187 OD1 ASP A 15 9.797 -5.782 -0.556 1.00 0.00 O ATOM 188 OD2 ASP A 15 11.468 -7.127 -0.065 1.00 0.00 O ATOM 0 H ASP A 15 8.114 -5.724 0.498 1.00 0.00 H new ATOM 0 HA ASP A 15 8.848 -7.982 1.944 1.00 0.00 H new ATOM 0 HB2 ASP A 15 10.169 -5.242 2.030 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.936 -6.789 2.329 1.00 0.00 H new ATOM 193 N ALA A 16 8.905 -7.483 4.438 1.00 0.00 N ATOM 194 CA ALA A 16 8.642 -7.328 5.864 1.00 0.00 C ATOM 195 C ALA A 16 9.121 -5.971 6.369 1.00 0.00 C ATOM 196 O ALA A 16 10.285 -5.612 6.205 1.00 0.00 O ATOM 197 CB ALA A 16 9.304 -8.450 6.648 1.00 0.00 C ATOM 0 H ALA A 16 9.453 -8.310 4.200 1.00 0.00 H new ATOM 0 HA ALA A 16 7.564 -7.381 6.016 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.099 -8.321 7.711 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.907 -9.409 6.316 1.00 0.00 H new ATOM 0 HB3 ALA A 16 10.381 -8.425 6.480 1.00 0.00 H new ATOM 203 N GLY A 17 8.209 -5.220 6.969 1.00 0.00 N ATOM 204 CA GLY A 17 8.544 -3.906 7.476 1.00 0.00 C ATOM 205 C GLY A 17 7.958 -2.807 6.615 1.00 0.00 C ATOM 206 O GLY A 17 7.560 -1.755 7.116 1.00 0.00 O ATOM 0 H GLY A 17 7.239 -5.499 7.114 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.175 -3.805 8.496 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.628 -3.797 7.517 1.00 0.00 H new ATOM 210 N CYS A 18 7.899 -3.055 5.317 1.00 0.00 N ATOM 211 CA CYS A 18 7.357 -2.089 4.377 1.00 0.00 C ATOM 212 C CYS A 18 5.853 -2.290 4.240 1.00 0.00 C ATOM 213 O CYS A 18 5.392 -3.226 3.588 1.00 0.00 O ATOM 214 CB CYS A 18 8.038 -2.256 3.018 1.00 0.00 C ATOM 215 SG CYS A 18 9.696 -3.010 3.123 1.00 0.00 S ATOM 0 H CYS A 18 8.222 -3.923 4.889 1.00 0.00 H new ATOM 0 HA CYS A 18 7.545 -1.081 4.746 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.407 -2.872 2.378 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.121 -1.280 2.540 1.00 0.00 H new ATOM 220 N PHE A 19 5.088 -1.416 4.876 1.00 0.00 N ATOM 221 CA PHE A 19 3.637 -1.505 4.838 1.00 0.00 C ATOM 222 C PHE A 19 3.092 -1.072 3.480 1.00 0.00 C ATOM 223 O PHE A 19 3.640 -0.180 2.830 1.00 0.00 O ATOM 224 CB PHE A 19 3.010 -0.670 5.967 1.00 0.00 C ATOM 225 CG PHE A 19 3.309 0.807 5.906 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.527 1.663 5.139 1.00 0.00 C ATOM 227 CD2 PHE A 19 4.360 1.342 6.634 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.794 3.017 5.098 1.00 0.00 C ATOM 229 CE2 PHE A 19 4.629 2.696 6.597 1.00 0.00 C ATOM 230 CZ PHE A 19 3.847 3.535 5.826 1.00 0.00 C ATOM 0 H PHE A 19 5.449 -0.636 5.425 1.00 0.00 H new ATOM 0 HA PHE A 19 3.363 -2.549 4.990 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.929 -0.808 5.944 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.361 -1.058 6.924 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.701 1.264 4.569 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.976 0.692 7.238 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.180 3.671 4.497 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.450 3.099 7.171 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.059 4.593 5.793 1.00 0.00 H new ATOM 240 N CYS A 20 2.010 -1.708 3.064 1.00 0.00 N ATOM 241 CA CYS A 20 1.375 -1.387 1.797 1.00 0.00 C ATOM 242 C CYS A 20 0.646 -0.057 1.931 1.00 0.00 C ATOM 243 O CYS A 20 -0.256 0.082 2.758 1.00 0.00 O ATOM 244 CB CYS A 20 0.398 -2.500 1.408 1.00 0.00 C ATOM 245 SG CYS A 20 -0.374 -2.297 -0.228 1.00 0.00 S ATOM 0 H CYS A 20 1.551 -2.453 3.588 1.00 0.00 H new ATOM 0 HA CYS A 20 2.129 -1.305 1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.927 -3.453 1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.388 -2.555 2.161 1.00 0.00 H new ATOM 250 N ARG A 21 1.054 0.929 1.148 1.00 0.00 N ATOM 251 CA ARG A 21 0.440 2.242 1.221 1.00 0.00 C ATOM 252 C ARG A 21 -0.422 2.518 -0.001 1.00 0.00 C ATOM 253 O ARG A 21 0.029 2.360 -1.135 1.00 0.00 O ATOM 254 CB ARG A 21 1.512 3.324 1.328 1.00 0.00 C ATOM 255 CG ARG A 21 0.977 4.662 1.807 1.00 0.00 C ATOM 256 CD ARG A 21 1.700 5.824 1.143 1.00 0.00 C ATOM 257 NE ARG A 21 1.113 6.157 -0.159 1.00 0.00 N ATOM 258 CZ ARG A 21 1.649 7.010 -1.034 1.00 0.00 C ATOM 259 NH1 ARG A 21 2.838 7.554 -0.796 1.00 0.00 N ATOM 260 NH2 ARG A 21 0.997 7.311 -2.152 1.00 0.00 N ATOM 0 H ARG A 21 1.802 0.845 0.460 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.192 2.259 2.109 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.290 2.987 2.013 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.981 3.457 0.353 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.090 4.726 1.592 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.089 4.733 2.889 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.660 6.697 1.794 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.752 5.571 1.014 1.00 0.00 H new ATOM 0 HE ARG A 21 0.234 5.705 -0.413 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.344 7.320 0.058 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.244 8.206 -1.467 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.087 6.890 -2.341 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.406 7.963 -2.821 1.00 0.00 H new ATOM 274 N PRO A 22 -1.661 2.975 0.213 1.00 0.00 N ATOM 275 CA PRO A 22 -2.567 3.313 -0.878 1.00 0.00 C ATOM 276 C PRO A 22 -2.111 4.587 -1.573 1.00 0.00 C ATOM 277 O PRO A 22 -1.309 5.345 -1.017 1.00 0.00 O ATOM 278 CB PRO A 22 -3.914 3.523 -0.189 1.00 0.00 C ATOM 279 CG PRO A 22 -3.581 3.883 1.220 1.00 0.00 C ATOM 280 CD PRO A 22 -2.258 3.231 1.536 1.00 0.00 C ATOM 0 HA PRO A 22 -2.608 2.542 -1.648 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.485 4.315 -0.673 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.523 2.620 -0.231 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.517 4.965 1.338 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.357 3.534 1.902 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.626 3.883 2.140 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.393 2.307 2.099 1.00 0.00 H new ATOM 288 N ASP A 23 -2.596 4.815 -2.782 1.00 0.00 N ATOM 289 CA ASP A 23 -2.209 6.000 -3.543 1.00 0.00 C ATOM 290 C ASP A 23 -2.561 7.269 -2.772 1.00 0.00 C ATOM 291 O ASP A 23 -1.698 8.106 -2.507 1.00 0.00 O ATOM 292 CB ASP A 23 -2.897 6.010 -4.906 1.00 0.00 C ATOM 293 CG ASP A 23 -2.307 7.047 -5.843 1.00 0.00 C ATOM 294 OD1 ASP A 23 -1.260 7.637 -5.499 1.00 0.00 O ATOM 295 OD2 ASP A 23 -2.880 7.254 -6.932 1.00 0.00 O ATOM 0 H ASP A 23 -3.256 4.201 -3.259 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.130 5.969 -3.695 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.812 5.023 -5.360 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.960 6.208 -4.772 1.00 0.00 H new ATOM 300 N GLY A 24 -3.821 7.393 -2.386 1.00 0.00 N ATOM 301 CA GLY A 24 -4.245 8.549 -1.635 1.00 0.00 C ATOM 302 C GLY A 24 -5.538 8.306 -0.890 1.00 0.00 C ATOM 303 O GLY A 24 -5.781 7.207 -0.391 1.00 0.00 O ATOM 0 H GLY A 24 -4.556 6.713 -2.581 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.465 8.824 -0.925 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.372 9.393 -2.313 1.00 0.00 H new ATOM 307 N VAL A 25 -6.367 9.331 -0.818 1.00 0.00 N ATOM 308 CA VAL A 25 -7.643 9.239 -0.129 1.00 0.00 C ATOM 309 C VAL A 25 -8.703 8.581 -1.003 1.00 0.00 C ATOM 310 O VAL A 25 -8.886 8.946 -2.163 1.00 0.00 O ATOM 311 CB VAL A 25 -8.140 10.624 0.344 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.261 11.148 1.469 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.175 11.620 -0.808 1.00 0.00 C ATOM 0 H VAL A 25 -6.178 10.244 -1.231 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.478 8.615 0.749 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.157 10.505 0.718 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.625 12.124 1.790 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.293 10.454 2.309 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.234 11.242 1.115 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.529 12.585 -0.444 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.173 11.733 -1.222 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.849 11.256 -1.584 1.00 0.00 H new ATOM 323 N GLY A 26 -9.394 7.610 -0.425 1.00 0.00 N ATOM 324 CA GLY A 26 -10.441 6.898 -1.135 1.00 0.00 C ATOM 325 C GLY A 26 -9.916 6.047 -2.275 1.00 0.00 C ATOM 326 O GLY A 26 -10.620 5.810 -3.254 1.00 0.00 O ATOM 0 H GLY A 26 -9.247 7.298 0.535 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.979 6.261 -0.433 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.159 7.618 -1.528 1.00 0.00 H new ATOM 330 N ILE A 27 -8.685 5.572 -2.145 1.00 0.00 N ATOM 331 CA ILE A 27 -8.088 4.734 -3.172 1.00 0.00 C ATOM 332 C ILE A 27 -7.569 3.447 -2.551 1.00 0.00 C ATOM 333 O ILE A 27 -6.903 3.467 -1.519 1.00 0.00 O ATOM 334 CB ILE A 27 -6.930 5.440 -3.908 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.336 6.860 -4.316 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.514 4.635 -5.132 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.232 7.644 -4.994 1.00 0.00 C ATOM 0 H ILE A 27 -8.083 5.752 -1.341 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.868 4.519 -3.903 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.080 5.508 -3.229 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.193 6.803 -4.987 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.662 7.403 -3.429 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.696 5.144 -5.642 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.186 3.643 -4.821 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.362 4.540 -5.811 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.597 8.638 -5.252 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.382 7.734 -4.318 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.921 7.125 -5.901 1.00 0.00 H new ATOM 349 N VAL A 28 -7.893 2.336 -3.183 1.00 0.00 N ATOM 350 CA VAL A 28 -7.478 1.024 -2.701 1.00 0.00 C ATOM 351 C VAL A 28 -6.124 0.625 -3.277 1.00 0.00 C ATOM 352 O VAL A 28 -5.347 -0.078 -2.636 1.00 0.00 O ATOM 353 CB VAL A 28 -8.523 -0.062 -3.036 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.810 0.183 -2.264 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.797 -0.110 -4.532 1.00 0.00 C ATOM 0 H VAL A 28 -8.447 2.312 -4.039 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.392 1.100 -1.617 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.117 -1.028 -2.736 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.536 -0.591 -2.512 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.603 0.157 -1.194 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.215 1.159 -2.532 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.536 -0.883 -4.742 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.178 0.856 -4.863 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.873 -0.338 -5.064 1.00 0.00 H new ATOM 365 N ALA A 29 -5.848 1.078 -4.490 1.00 0.00 N ATOM 366 CA ALA A 29 -4.590 0.775 -5.150 1.00 0.00 C ATOM 367 C ALA A 29 -3.489 1.683 -4.628 1.00 0.00 C ATOM 368 O ALA A 29 -3.750 2.831 -4.267 1.00 0.00 O ATOM 369 CB ALA A 29 -4.733 0.920 -6.657 1.00 0.00 C ATOM 0 H ALA A 29 -6.482 1.659 -5.038 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.320 -0.258 -4.929 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.782 0.690 -7.137 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.497 0.232 -7.018 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.023 1.943 -6.898 1.00 0.00 H new ATOM 375 N GLY A 30 -2.272 1.170 -4.579 1.00 0.00 N ATOM 376 CA GLY A 30 -1.156 1.956 -4.095 1.00 0.00 C ATOM 377 C GLY A 30 0.173 1.303 -4.402 1.00 0.00 C ATOM 378 O GLY A 30 0.308 0.604 -5.410 1.00 0.00 O ATOM 0 H GLY A 30 -2.035 0.221 -4.866 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.187 2.947 -4.549 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.251 2.096 -3.018 1.00 0.00 H new ATOM 382 N VAL A 31 1.153 1.516 -3.539 1.00 0.00 N ATOM 383 CA VAL A 31 2.473 0.937 -3.726 1.00 0.00 C ATOM 384 C VAL A 31 3.180 0.752 -2.383 1.00 0.00 C ATOM 385 O VAL A 31 2.952 1.517 -1.442 1.00 0.00 O ATOM 386 CB VAL A 31 3.334 1.811 -4.673 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.666 3.154 -4.036 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.600 1.078 -5.090 1.00 0.00 C ATOM 0 H VAL A 31 1.058 2.088 -2.699 1.00 0.00 H new ATOM 0 HA VAL A 31 2.345 -0.042 -4.187 1.00 0.00 H new ATOM 0 HB VAL A 31 2.746 2.006 -5.570 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.271 3.744 -4.725 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.743 3.689 -3.814 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.222 2.991 -3.113 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.186 1.713 -5.754 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.189 0.837 -4.205 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.333 0.158 -5.610 1.00 0.00 H new ATOM 398 N CYS A 32 4.032 -0.263 -2.299 1.00 0.00 N ATOM 399 CA CYS A 32 4.780 -0.541 -1.078 1.00 0.00 C ATOM 400 C CYS A 32 5.742 0.605 -0.781 1.00 0.00 C ATOM 401 O CYS A 32 6.390 1.127 -1.690 1.00 0.00 O ATOM 402 CB CYS A 32 5.568 -1.840 -1.226 1.00 0.00 C ATOM 403 SG CYS A 32 4.570 -3.257 -1.784 1.00 0.00 S ATOM 0 H CYS A 32 4.223 -0.909 -3.065 1.00 0.00 H new ATOM 0 HA CYS A 32 4.073 -0.642 -0.254 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.381 -1.680 -1.935 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.025 -2.086 -0.267 1.00 0.00 H new ATOM 408 N VAL A 33 5.827 0.997 0.483 1.00 0.00 N ATOM 409 CA VAL A 33 6.708 2.085 0.886 1.00 0.00 C ATOM 410 C VAL A 33 8.174 1.664 0.845 1.00 0.00 C ATOM 411 O VAL A 33 9.046 2.549 0.935 1.00 0.00 O ATOM 412 CB VAL A 33 6.369 2.595 2.301 1.00 0.00 C ATOM 413 CG1 VAL A 33 4.980 3.206 2.322 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.476 1.473 3.323 1.00 0.00 C ATOM 415 OXT VAL A 33 8.454 0.453 0.726 1.00 0.00 O ATOM 0 H VAL A 33 5.297 0.578 1.247 1.00 0.00 H new ATOM 0 HA VAL A 33 6.549 2.891 0.170 1.00 0.00 H new ATOM 0 HB VAL A 33 7.092 3.365 2.570 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.754 3.562 3.327 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.940 4.042 1.624 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.247 2.454 2.030 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.232 1.858 4.313 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.780 0.676 3.062 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.493 1.080 3.327 1.00 0.00 H new