USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 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 8 ASN :FLIP amide:sc= 0.133 F(o=-0.29,f=0.63) USER MOD Set 1.2: A 12 SER OG : rot 61:sc= 0.498 USER MOD Single : A 5 LYS NZ :NH3+ -156:sc= 3.16 (180deg=2.84) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 8.314 -3.168 1.075 1.00 0.00 N ATOM 9 CA CYS A 2 6.907 -2.805 1.164 1.00 0.00 C ATOM 10 C CYS A 2 6.704 -1.319 0.877 1.00 0.00 C ATOM 11 O CYS A 2 5.720 -0.929 0.256 1.00 0.00 O ATOM 12 CB CYS A 2 6.353 -3.167 2.544 1.00 0.00 C ATOM 13 SG CYS A 2 7.468 -2.765 3.931 1.00 0.00 S ATOM 0 HA CYS A 2 6.361 -3.369 0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.407 -2.646 2.691 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.135 -4.235 2.566 1.00 0.00 H new ATOM 18 N ALA A 3 7.640 -0.494 1.332 1.00 0.00 N ATOM 19 CA ALA A 3 7.558 0.946 1.120 1.00 0.00 C ATOM 20 C ALA A 3 7.551 1.282 -0.369 1.00 0.00 C ATOM 21 O ALA A 3 8.412 0.827 -1.119 1.00 0.00 O ATOM 22 CB ALA A 3 8.713 1.649 1.819 1.00 0.00 C ATOM 0 H ALA A 3 8.464 -0.798 1.850 1.00 0.00 H new ATOM 0 HA ALA A 3 6.620 1.300 1.549 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.639 2.724 1.652 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.670 1.444 2.889 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.658 1.284 1.417 1.00 0.00 H new ATOM 28 N GLY A 4 6.570 2.073 -0.787 1.00 0.00 N ATOM 29 CA GLY A 4 6.461 2.449 -2.184 1.00 0.00 C ATOM 30 C GLY A 4 5.341 1.707 -2.885 1.00 0.00 C ATOM 31 O GLY A 4 4.852 2.142 -3.929 1.00 0.00 O ATOM 0 H GLY A 4 5.847 2.462 -0.182 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.287 3.522 -2.258 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.404 2.243 -2.690 1.00 0.00 H new ATOM 35 N LYS A 5 4.940 0.582 -2.306 1.00 0.00 N ATOM 36 CA LYS A 5 3.880 -0.244 -2.851 1.00 0.00 C ATOM 37 C LYS A 5 2.565 0.514 -2.877 1.00 0.00 C ATOM 38 O LYS A 5 2.328 1.369 -2.042 1.00 0.00 O ATOM 39 CB LYS A 5 3.721 -1.481 -1.979 1.00 0.00 C ATOM 40 CG LYS A 5 3.427 -2.742 -2.748 1.00 0.00 C ATOM 41 CD LYS A 5 1.936 -3.042 -2.798 1.00 0.00 C ATOM 42 CE LYS A 5 1.416 -3.496 -1.441 1.00 0.00 C ATOM 43 NZ LYS A 5 -0.053 -3.304 -1.316 1.00 0.00 N ATOM 0 H LYS A 5 5.345 0.219 -1.443 1.00 0.00 H new ATOM 0 HA LYS A 5 4.143 -0.524 -3.871 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.634 -1.625 -1.401 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.916 -1.308 -1.265 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.812 -2.646 -3.763 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.950 -3.579 -2.286 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.395 -2.152 -3.118 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.744 -3.816 -3.541 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.658 -4.548 -1.293 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.923 -2.939 -0.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.309 -3.227 -0.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.333 -2.434 -1.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.546 -4.117 -1.738 1.00 0.00 H new ATOM 57 N SER A 6 1.704 0.177 -3.813 1.00 0.00 N ATOM 58 CA SER A 6 0.400 0.812 -3.904 1.00 0.00 C ATOM 59 C SER A 6 -0.526 0.199 -2.856 1.00 0.00 C ATOM 60 O SER A 6 -0.181 -0.819 -2.257 1.00 0.00 O ATOM 61 CB SER A 6 -0.166 0.626 -5.306 1.00 0.00 C ATOM 62 OG SER A 6 0.802 0.971 -6.285 1.00 0.00 O ATOM 0 H SER A 6 1.880 -0.533 -4.524 1.00 0.00 H new ATOM 0 HA SER A 6 0.490 1.881 -3.713 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.478 -0.409 -5.444 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.054 1.245 -5.431 1.00 0.00 H new ATOM 0 HG SER A 6 0.422 0.844 -7.179 1.00 0.00 H new ATOM 68 N CYS A 7 -1.682 0.806 -2.624 1.00 0.00 N ATOM 69 CA CYS A 7 -2.621 0.290 -1.642 1.00 0.00 C ATOM 70 C CYS A 7 -3.887 1.125 -1.626 1.00 0.00 C ATOM 71 O CYS A 7 -3.975 2.151 -2.300 1.00 0.00 O ATOM 72 CB CYS A 7 -1.993 0.268 -0.239 1.00 0.00 C ATOM 73 SG CYS A 7 -2.128 1.816 0.709 1.00 0.00 S ATOM 0 H CYS A 7 -1.990 1.653 -3.101 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.873 -0.732 -1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.461 -0.531 0.336 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.938 0.014 -0.337 1.00 0.00 H new ATOM 78 N ASN A 8 -4.860 0.680 -0.848 1.00 0.00 N ATOM 79 CA ASN A 8 -6.131 1.384 -0.716 1.00 0.00 C ATOM 80 C ASN A 8 -6.763 1.079 0.634 1.00 0.00 C ATOM 81 O ASN A 8 -6.669 -0.045 1.134 1.00 0.00 O ATOM 82 CB ASN A 8 -7.129 1.021 -1.830 1.00 0.00 C ATOM 83 CG ASN A 8 -6.637 -0.064 -2.765 1.00 0.00 C ATOM 84 OD1 ASN A 8 -6.965 -1.301 -2.448 1.00 0.00 O flip ATOM 85 ND2 ASN A 8 -5.963 0.205 -3.753 1.00 0.00 N flip ATOM 0 H ASN A 8 -4.795 -0.173 -0.293 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.908 2.448 -0.800 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.065 0.698 -1.375 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.350 1.916 -2.412 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.731 1.176 -3.963 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.634 -0.542 -4.365 1.00 0.00 H new ATOM 92 N ILE A 9 -7.410 2.094 1.206 1.00 0.00 N ATOM 93 CA ILE A 9 -8.082 1.994 2.507 1.00 0.00 C ATOM 94 C ILE A 9 -9.095 0.843 2.532 1.00 0.00 C ATOM 95 O ILE A 9 -9.444 0.337 3.596 1.00 0.00 O ATOM 96 CB ILE A 9 -8.805 3.317 2.857 1.00 0.00 C ATOM 97 CG1 ILE A 9 -7.840 4.500 2.736 1.00 0.00 C ATOM 98 CG2 ILE A 9 -9.393 3.261 4.262 1.00 0.00 C ATOM 99 CD1 ILE A 9 -8.497 5.846 2.956 1.00 0.00 C ATOM 0 H ILE A 9 -7.485 3.017 0.779 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.309 1.795 3.250 1.00 0.00 H new ATOM 0 HB ILE A 9 -9.622 3.454 2.149 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.035 4.376 3.460 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.384 4.486 1.746 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.896 4.202 4.484 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.111 2.443 4.324 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.594 3.097 4.985 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.752 6.635 2.855 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.284 5.992 2.216 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.929 5.881 3.956 1.00 0.00 H new ATOM 111 N LEU A 10 -9.552 0.438 1.348 1.00 0.00 N ATOM 112 CA LEU A 10 -10.515 -0.654 1.206 1.00 0.00 C ATOM 113 C LEU A 10 -10.056 -1.916 1.939 1.00 0.00 C ATOM 114 O LEU A 10 -10.875 -2.726 2.363 1.00 0.00 O ATOM 115 CB LEU A 10 -10.726 -0.971 -0.274 1.00 0.00 C ATOM 116 CG LEU A 10 -11.291 0.176 -1.110 1.00 0.00 C ATOM 117 CD1 LEU A 10 -11.226 -0.164 -2.590 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.724 0.481 -0.697 1.00 0.00 C ATOM 0 H LEU A 10 -9.266 0.856 0.462 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.453 -0.327 1.655 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.772 -1.277 -0.703 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.400 -1.824 -0.354 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.684 1.064 -0.932 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.632 0.663 -3.172 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.189 -0.336 -2.879 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.810 -1.064 -2.783 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -13.111 1.301 -1.303 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.342 -0.404 -0.847 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.747 0.765 0.355 1.00 0.00 H new ATOM 130 N GLY A 11 -8.744 -2.078 2.080 1.00 0.00 N ATOM 131 CA GLY A 11 -8.215 -3.243 2.762 1.00 0.00 C ATOM 132 C GLY A 11 -7.880 -4.356 1.800 1.00 0.00 C ATOM 133 O GLY A 11 -7.300 -5.370 2.180 1.00 0.00 O ATOM 0 H GLY A 11 -8.040 -1.425 1.735 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.320 -2.963 3.318 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.944 -3.600 3.490 1.00 0.00 H new ATOM 137 N SER A 12 -8.244 -4.154 0.544 1.00 0.00 N ATOM 138 CA SER A 12 -7.985 -5.122 -0.503 1.00 0.00 C ATOM 139 C SER A 12 -6.503 -5.147 -0.853 1.00 0.00 C ATOM 140 O SER A 12 -5.984 -6.154 -1.328 1.00 0.00 O ATOM 141 CB SER A 12 -8.830 -4.784 -1.730 1.00 0.00 C ATOM 142 OG SER A 12 -8.883 -3.378 -1.936 1.00 0.00 O ATOM 0 H SER A 12 -8.727 -3.314 0.224 1.00 0.00 H new ATOM 0 HA SER A 12 -8.260 -6.116 -0.149 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.410 -5.269 -2.611 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.839 -5.175 -1.601 1.00 0.00 H new ATOM 0 HG SER A 12 -7.977 -3.034 -2.080 1.00 0.00 H new ATOM 148 N ASP A 13 -5.826 -4.030 -0.604 1.00 0.00 N ATOM 149 CA ASP A 13 -4.399 -3.927 -0.885 1.00 0.00 C ATOM 150 C ASP A 13 -3.651 -3.329 0.301 1.00 0.00 C ATOM 151 O ASP A 13 -3.129 -2.232 0.199 1.00 0.00 O ATOM 152 CB ASP A 13 -4.129 -3.041 -2.107 1.00 0.00 C ATOM 153 CG ASP A 13 -2.792 -3.356 -2.753 1.00 0.00 C ATOM 154 OD1 ASP A 13 -2.149 -4.352 -2.349 1.00 0.00 O ATOM 155 OD2 ASP A 13 -2.371 -2.607 -3.654 1.00 0.00 O ATOM 0 H ASP A 13 -6.242 -3.186 -0.209 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.048 -4.940 -1.081 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.926 -3.178 -2.838 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.149 -1.993 -1.807 1.00 0.00 H new ATOM 160 N PRO A 14 -3.585 -4.012 1.452 1.00 0.00 N ATOM 161 CA PRO A 14 -2.872 -3.485 2.618 1.00 0.00 C ATOM 162 C PRO A 14 -1.349 -3.523 2.416 1.00 0.00 C ATOM 163 O PRO A 14 -0.862 -3.314 1.305 1.00 0.00 O ATOM 164 CB PRO A 14 -3.326 -4.402 3.751 1.00 0.00 C ATOM 165 CG PRO A 14 -3.665 -5.682 3.084 1.00 0.00 C ATOM 166 CD PRO A 14 -4.186 -5.327 1.717 1.00 0.00 C ATOM 0 HA PRO A 14 -3.092 -2.436 2.815 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.537 -4.538 4.491 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.187 -3.988 4.275 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.788 -6.325 3.010 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.415 -6.230 3.655 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.888 -6.063 0.970 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.275 -5.281 1.702 1.00 0.00 H new ATOM 174 N CYS A 15 -0.588 -3.768 3.474 1.00 0.00 N ATOM 175 CA CYS A 15 0.861 -3.790 3.353 1.00 0.00 C ATOM 176 C CYS A 15 1.486 -4.886 4.196 1.00 0.00 C ATOM 177 O CYS A 15 0.907 -5.328 5.191 1.00 0.00 O ATOM 178 CB CYS A 15 1.427 -2.437 3.768 1.00 0.00 C ATOM 179 SG CYS A 15 0.773 -1.046 2.795 1.00 0.00 S ATOM 0 H CYS A 15 -0.944 -3.952 4.412 1.00 0.00 H new ATOM 0 HA CYS A 15 1.105 -3.996 2.311 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.207 -2.268 4.822 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.512 -2.460 3.669 1.00 0.00 H new ATOM 184 N ASP A 16 2.669 -5.313 3.773 1.00 0.00 N ATOM 185 CA ASP A 16 3.429 -6.357 4.447 1.00 0.00 C ATOM 186 C ASP A 16 3.796 -5.912 5.856 1.00 0.00 C ATOM 187 O ASP A 16 3.851 -4.710 6.138 1.00 0.00 O ATOM 188 CB ASP A 16 4.712 -6.668 3.666 1.00 0.00 C ATOM 189 CG ASP A 16 4.528 -6.565 2.161 1.00 0.00 C ATOM 190 OD1 ASP A 16 4.279 -5.436 1.668 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.628 -7.600 1.476 1.00 0.00 O ATOM 0 H ASP A 16 3.132 -4.940 2.944 1.00 0.00 H new ATOM 0 HA ASP A 16 2.811 -7.253 4.499 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.497 -5.980 3.979 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.050 -7.673 3.918 1.00 0.00 H new ATOM 196 N ALA A 17 4.046 -6.879 6.735 1.00 0.00 N ATOM 197 CA ALA A 17 4.408 -6.590 8.120 1.00 0.00 C ATOM 198 C ALA A 17 5.572 -5.607 8.188 1.00 0.00 C ATOM 199 O ALA A 17 6.653 -5.864 7.657 1.00 0.00 O ATOM 200 CB ALA A 17 4.756 -7.877 8.854 1.00 0.00 C ATOM 0 H ALA A 17 4.004 -7.873 6.512 1.00 0.00 H new ATOM 0 HA ALA A 17 3.549 -6.129 8.607 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.024 -7.647 9.885 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.896 -8.546 8.843 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.598 -8.361 8.360 1.00 0.00 H new ATOM 206 N GLY A 18 5.328 -4.471 8.823 1.00 0.00 N ATOM 207 CA GLY A 18 6.341 -3.443 8.937 1.00 0.00 C ATOM 208 C GLY A 18 5.877 -2.155 8.292 1.00 0.00 C ATOM 209 O GLY A 18 6.093 -1.066 8.820 1.00 0.00 O ATOM 0 H GLY A 18 4.438 -4.241 9.265 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.569 -3.267 9.988 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.263 -3.781 8.463 1.00 0.00 H new ATOM 213 N CYS A 19 5.214 -2.292 7.156 1.00 0.00 N ATOM 214 CA CYS A 19 4.686 -1.151 6.429 1.00 0.00 C ATOM 215 C CYS A 19 3.173 -1.080 6.585 1.00 0.00 C ATOM 216 O CYS A 19 2.509 -2.101 6.762 1.00 0.00 O ATOM 217 CB CYS A 19 5.049 -1.237 4.946 1.00 0.00 C ATOM 218 SG CYS A 19 6.813 -0.956 4.578 1.00 0.00 S ATOM 0 H CYS A 19 5.028 -3.192 6.714 1.00 0.00 H new ATOM 0 HA CYS A 19 5.132 -0.248 6.846 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.766 -2.221 4.573 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.456 -0.505 4.397 1.00 0.00 H new ATOM 223 N PHE A 20 2.626 0.121 6.510 1.00 0.00 N ATOM 224 CA PHE A 20 1.190 0.304 6.632 1.00 0.00 C ATOM 225 C PHE A 20 0.647 1.051 5.423 1.00 0.00 C ATOM 226 O PHE A 20 1.345 1.876 4.827 1.00 0.00 O ATOM 227 CB PHE A 20 0.829 1.020 7.946 1.00 0.00 C ATOM 228 CG PHE A 20 1.555 2.318 8.185 1.00 0.00 C ATOM 229 CD1 PHE A 20 1.211 3.467 7.491 1.00 0.00 C ATOM 230 CD2 PHE A 20 2.582 2.385 9.114 1.00 0.00 C ATOM 231 CE1 PHE A 20 1.873 4.656 7.720 1.00 0.00 C ATOM 232 CE2 PHE A 20 3.250 3.572 9.345 1.00 0.00 C ATOM 233 CZ PHE A 20 2.895 4.709 8.648 1.00 0.00 C ATOM 0 H PHE A 20 3.153 0.982 6.366 1.00 0.00 H new ATOM 0 HA PHE A 20 0.720 -0.679 6.662 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.243 1.215 7.953 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.036 0.347 8.778 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.415 3.432 6.762 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.863 1.499 9.664 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.592 5.545 7.174 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.049 3.610 10.070 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.415 5.638 8.828 1.00 0.00 H new ATOM 243 N CYS A 21 -0.587 0.737 5.051 1.00 0.00 N ATOM 244 CA CYS A 21 -1.224 1.365 3.901 1.00 0.00 C ATOM 245 C CYS A 21 -1.605 2.804 4.232 1.00 0.00 C ATOM 246 O CYS A 21 -2.515 3.049 5.027 1.00 0.00 O ATOM 247 CB CYS A 21 -2.463 0.556 3.472 1.00 0.00 C ATOM 248 SG CYS A 21 -3.464 1.353 2.169 1.00 0.00 S ATOM 0 H CYS A 21 -1.168 0.049 5.530 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.519 1.379 3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.139 -0.423 3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.093 0.387 4.345 1.00 0.00 H new ATOM 253 N LEU A 22 -0.897 3.751 3.631 1.00 0.00 N ATOM 254 CA LEU A 22 -1.157 5.161 3.866 1.00 0.00 C ATOM 255 C LEU A 22 -1.931 5.760 2.698 1.00 0.00 C ATOM 256 O LEU A 22 -1.483 5.694 1.554 1.00 0.00 O ATOM 257 CB LEU A 22 0.161 5.913 4.056 1.00 0.00 C ATOM 258 CG LEU A 22 0.021 7.382 4.459 1.00 0.00 C ATOM 259 CD1 LEU A 22 -0.540 7.494 5.867 1.00 0.00 C ATOM 260 CD2 LEU A 22 1.363 8.090 4.356 1.00 0.00 C ATOM 0 H LEU A 22 -0.137 3.566 2.976 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.757 5.257 4.771 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.748 5.399 4.817 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.728 5.860 3.127 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.675 7.866 3.774 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.634 8.545 6.139 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.521 7.020 5.907 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.132 6.997 6.567 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.247 9.134 4.646 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.081 7.607 5.019 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.725 8.037 3.329 1.00 0.00 H new ATOM 272 N PRO A 23 -3.105 6.347 2.969 1.00 0.00 N ATOM 273 CA PRO A 23 -3.943 6.955 1.932 1.00 0.00 C ATOM 274 C PRO A 23 -3.276 8.153 1.258 1.00 0.00 C ATOM 275 O PRO A 23 -2.771 9.058 1.922 1.00 0.00 O ATOM 276 CB PRO A 23 -5.196 7.403 2.690 1.00 0.00 C ATOM 277 CG PRO A 23 -4.773 7.504 4.115 1.00 0.00 C ATOM 278 CD PRO A 23 -3.711 6.459 4.305 1.00 0.00 C ATOM 0 HA PRO A 23 -4.145 6.252 1.123 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.560 8.361 2.318 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.007 6.685 2.570 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -4.387 8.498 4.338 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.615 7.331 4.785 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.979 6.760 5.055 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.134 5.511 4.636 1.00 0.00 H new ATOM 286 N VAL A 24 -3.291 8.147 -0.067 1.00 0.00 N ATOM 287 CA VAL A 24 -2.710 9.222 -0.853 1.00 0.00 C ATOM 288 C VAL A 24 -3.822 10.106 -1.411 1.00 0.00 C ATOM 289 O VAL A 24 -3.592 11.240 -1.830 1.00 0.00 O ATOM 290 CB VAL A 24 -1.839 8.673 -2.013 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.692 8.203 -3.185 1.00 0.00 C ATOM 292 CG2 VAL A 24 -0.822 9.710 -2.464 1.00 0.00 C ATOM 0 H VAL A 24 -3.705 7.400 -0.624 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.064 9.809 -0.200 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.299 7.805 -1.634 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.045 7.826 -3.977 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.361 7.409 -2.853 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.281 9.038 -3.564 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.223 9.302 -3.278 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.342 10.604 -2.809 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.171 9.968 -1.629 1.00 0.00 H new ATOM 302 N GLY A 25 -5.034 9.565 -1.413 1.00 0.00 N ATOM 303 CA GLY A 25 -6.173 10.295 -1.921 1.00 0.00 C ATOM 304 C GLY A 25 -7.430 10.035 -1.118 1.00 0.00 C ATOM 305 O GLY A 25 -7.409 10.085 0.109 1.00 0.00 O ATOM 0 H GLY A 25 -5.246 8.628 -1.069 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.952 11.362 -1.909 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.345 10.017 -2.961 1.00 0.00 H new ATOM 309 N ILE A 26 -8.527 9.760 -1.813 1.00 0.00 N ATOM 310 CA ILE A 26 -9.806 9.499 -1.159 1.00 0.00 C ATOM 311 C ILE A 26 -9.852 8.100 -0.569 1.00 0.00 C ATOM 312 O ILE A 26 -10.456 7.869 0.475 1.00 0.00 O ATOM 313 CB ILE A 26 -10.991 9.680 -2.130 1.00 0.00 C ATOM 314 CG1 ILE A 26 -10.752 8.909 -3.434 1.00 0.00 C ATOM 315 CG2 ILE A 26 -11.213 11.157 -2.409 1.00 0.00 C ATOM 316 CD1 ILE A 26 -11.922 8.955 -4.394 1.00 0.00 C ATOM 0 H ILE A 26 -8.558 9.712 -2.831 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.897 10.229 -0.354 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.888 9.274 -1.663 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.871 9.316 -3.930 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.531 7.869 -3.195 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.051 11.276 -3.095 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.432 11.675 -1.475 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.315 11.582 -2.857 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -11.678 8.388 -5.292 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -12.801 8.520 -3.918 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.131 9.990 -4.664 1.00 0.00 H new ATOM 328 N VAL A 27 -9.216 7.167 -1.253 1.00 0.00 N ATOM 329 CA VAL A 27 -9.188 5.788 -0.806 1.00 0.00 C ATOM 330 C VAL A 27 -7.875 5.114 -1.198 1.00 0.00 C ATOM 331 O VAL A 27 -7.375 4.251 -0.481 1.00 0.00 O ATOM 332 CB VAL A 27 -10.391 4.985 -1.362 1.00 0.00 C ATOM 333 CG1 VAL A 27 -10.365 4.927 -2.885 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.429 3.585 -0.768 1.00 0.00 C ATOM 0 H VAL A 27 -8.711 7.340 -2.122 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.264 5.798 0.281 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.301 5.506 -1.066 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.222 4.357 -3.242 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.409 5.939 -3.288 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.445 4.444 -3.215 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.282 3.041 -1.173 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.509 3.058 -1.020 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.523 3.652 0.316 1.00 0.00 H new ATOM 344 N ALA A 28 -7.315 5.520 -2.331 1.00 0.00 N ATOM 345 CA ALA A 28 -6.057 4.955 -2.799 1.00 0.00 C ATOM 346 C ALA A 28 -4.894 5.508 -1.989 1.00 0.00 C ATOM 347 O ALA A 28 -4.986 6.607 -1.440 1.00 0.00 O ATOM 348 CB ALA A 28 -5.853 5.255 -4.275 1.00 0.00 C ATOM 0 H ALA A 28 -7.711 6.236 -2.940 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.097 3.874 -2.665 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.908 4.825 -4.606 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.671 4.822 -4.851 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.834 6.334 -4.428 1.00 0.00 H new ATOM 354 N GLY A 29 -3.813 4.751 -1.919 1.00 0.00 N ATOM 355 CA GLY A 29 -2.645 5.174 -1.181 1.00 0.00 C ATOM 356 C GLY A 29 -1.423 4.354 -1.534 1.00 0.00 C ATOM 357 O GLY A 29 -1.379 3.727 -2.595 1.00 0.00 O ATOM 0 H GLY A 29 -3.724 3.839 -2.367 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.447 6.226 -1.387 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.842 5.090 -0.112 1.00 0.00 H new ATOM 361 N VAL A 30 -0.443 4.352 -0.644 1.00 0.00 N ATOM 362 CA VAL A 30 0.793 3.600 -0.843 1.00 0.00 C ATOM 363 C VAL A 30 1.348 3.110 0.486 1.00 0.00 C ATOM 364 O VAL A 30 1.122 3.717 1.535 1.00 0.00 O ATOM 365 CB VAL A 30 1.897 4.422 -1.551 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.534 4.715 -3.000 1.00 0.00 C ATOM 367 CG2 VAL A 30 2.183 5.714 -0.799 1.00 0.00 C ATOM 0 H VAL A 30 -0.478 4.869 0.235 1.00 0.00 H new ATOM 0 HA VAL A 30 0.524 2.760 -1.484 1.00 0.00 H new ATOM 0 HB VAL A 30 2.803 3.816 -1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.332 5.294 -3.465 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.404 3.777 -3.539 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.605 5.285 -3.034 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.962 6.272 -1.318 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.276 6.316 -0.752 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.516 5.480 0.212 1.00 0.00 H new ATOM 377 N CYS A 31 2.076 2.010 0.431 1.00 0.00 N ATOM 378 CA CYS A 31 2.677 1.428 1.608 1.00 0.00 C ATOM 379 C CYS A 31 3.865 2.245 2.089 1.00 0.00 C ATOM 380 O CYS A 31 4.800 2.503 1.330 1.00 0.00 O ATOM 381 CB CYS A 31 3.140 0.023 1.290 1.00 0.00 C ATOM 382 SG CYS A 31 1.787 -1.162 1.048 1.00 0.00 S ATOM 0 H CYS A 31 2.265 1.499 -0.431 1.00 0.00 H new ATOM 0 HA CYS A 31 1.927 1.415 2.399 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.753 0.048 0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.778 -0.330 2.100 1.00 0.00 H new ATOM 387 N VAL A 32 3.836 2.635 3.350 1.00 0.00 N ATOM 388 CA VAL A 32 4.927 3.403 3.924 1.00 0.00 C ATOM 389 C VAL A 32 5.260 2.900 5.324 1.00 0.00 C ATOM 390 O VAL A 32 4.559 2.033 5.854 1.00 0.00 O ATOM 391 CB VAL A 32 4.592 4.905 3.966 1.00 0.00 C ATOM 392 CG1 VAL A 32 3.503 5.196 4.978 1.00 0.00 C ATOM 393 CG2 VAL A 32 5.838 5.730 4.251 1.00 0.00 C ATOM 0 H VAL A 32 3.072 2.434 3.995 1.00 0.00 H new ATOM 0 HA VAL A 32 5.799 3.267 3.284 1.00 0.00 H new ATOM 0 HB VAL A 32 4.215 5.191 2.984 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.289 6.265 4.985 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.601 4.646 4.710 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.835 4.887 5.969 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.576 6.788 4.276 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.256 5.437 5.214 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.576 5.557 3.468 1.00 0.00 H new