USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 197 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 : amide:sc= -0.812! X(o=0.22!,f=0.15) USER MOD Set 1.2: A 12 SER OG : rot 85:sc= 1.03 USER MOD Single : A 1 GLY N :NH3+ 152:sc= 0.00533 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= 0.293 (180deg=0.0112!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.622 -4.651 -1.003 1.00 0.00 N ATOM 2 CA GLY A 1 10.344 -3.609 -0.038 1.00 0.00 C ATOM 3 C GLY A 1 8.869 -3.262 0.015 1.00 0.00 C ATOM 4 O GLY A 1 8.205 -3.190 -1.019 1.00 0.00 O ATOM 0 H1 GLY A 1 11.593 -4.544 -1.360 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.521 -5.581 -0.549 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.952 -4.578 -1.795 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.676 -3.931 0.949 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.917 -2.717 -0.292 1.00 0.00 H new ATOM 8 N CYS A 2 8.354 -3.062 1.219 1.00 0.00 N ATOM 9 CA CYS A 2 6.950 -2.730 1.399 1.00 0.00 C ATOM 10 C CYS A 2 6.692 -1.254 1.110 1.00 0.00 C ATOM 11 O CYS A 2 5.710 -0.909 0.461 1.00 0.00 O ATOM 12 CB CYS A 2 6.495 -3.089 2.815 1.00 0.00 C ATOM 13 SG CYS A 2 7.683 -2.645 4.121 1.00 0.00 S ATOM 0 H CYS A 2 8.888 -3.124 2.086 1.00 0.00 H new ATOM 0 HA CYS A 2 6.369 -3.316 0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.548 -2.589 3.017 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.306 -4.161 2.862 1.00 0.00 H new ATOM 18 N ALA A 3 7.576 -0.387 1.594 1.00 0.00 N ATOM 19 CA ALA A 3 7.435 1.051 1.386 1.00 0.00 C ATOM 20 C ALA A 3 7.412 1.400 -0.099 1.00 0.00 C ATOM 21 O ALA A 3 8.206 0.877 -0.879 1.00 0.00 O ATOM 22 CB ALA A 3 8.562 1.795 2.088 1.00 0.00 C ATOM 0 H ALA A 3 8.399 -0.655 2.134 1.00 0.00 H new ATOM 0 HA ALA A 3 6.482 1.361 1.815 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.447 2.867 1.926 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.527 1.584 3.157 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.520 1.468 1.685 1.00 0.00 H new ATOM 28 N GLY A 4 6.494 2.280 -0.483 1.00 0.00 N ATOM 29 CA GLY A 4 6.384 2.677 -1.878 1.00 0.00 C ATOM 30 C GLY A 4 5.311 1.902 -2.624 1.00 0.00 C ATOM 31 O GLY A 4 4.816 2.353 -3.658 1.00 0.00 O ATOM 0 H GLY A 4 5.824 2.726 0.144 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.161 3.743 -1.932 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.344 2.527 -2.371 1.00 0.00 H new ATOM 35 N LYS A 5 4.961 0.734 -2.097 1.00 0.00 N ATOM 36 CA LYS A 5 3.945 -0.128 -2.699 1.00 0.00 C ATOM 37 C LYS A 5 2.609 0.573 -2.836 1.00 0.00 C ATOM 38 O LYS A 5 2.263 1.416 -2.032 1.00 0.00 O ATOM 39 CB LYS A 5 3.740 -1.375 -1.850 1.00 0.00 C ATOM 40 CG LYS A 5 4.494 -2.578 -2.351 1.00 0.00 C ATOM 41 CD LYS A 5 4.293 -3.775 -1.435 1.00 0.00 C ATOM 42 CE LYS A 5 5.021 -5.008 -1.946 1.00 0.00 C ATOM 43 NZ LYS A 5 4.799 -6.185 -1.065 1.00 0.00 N ATOM 0 H LYS A 5 5.371 0.357 -1.243 1.00 0.00 H new ATOM 0 HA LYS A 5 4.308 -0.392 -3.692 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.051 -1.163 -0.827 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.676 -1.611 -1.818 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.159 -2.827 -3.358 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.556 -2.343 -2.418 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.650 -3.531 -0.435 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.228 -3.992 -1.349 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.680 -5.240 -2.955 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.089 -4.799 -2.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.151 -7.043 -1.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.309 -6.049 -0.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.782 -6.288 -0.873 1.00 0.00 H new ATOM 57 N SER A 6 1.848 0.189 -3.838 1.00 0.00 N ATOM 58 CA SER A 6 0.528 0.758 -4.037 1.00 0.00 C ATOM 59 C SER A 6 -0.455 0.061 -3.099 1.00 0.00 C ATOM 60 O SER A 6 -0.311 -1.133 -2.835 1.00 0.00 O ATOM 61 CB SER A 6 0.105 0.597 -5.492 1.00 0.00 C ATOM 62 OG SER A 6 1.157 0.981 -6.362 1.00 0.00 O ATOM 0 H SER A 6 2.118 -0.513 -4.527 1.00 0.00 H new ATOM 0 HA SER A 6 0.541 1.824 -3.810 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.173 -0.440 -5.683 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.778 1.205 -5.689 1.00 0.00 H new ATOM 0 HG SER A 6 0.869 0.870 -7.292 1.00 0.00 H new ATOM 68 N CYS A 7 -1.428 0.796 -2.579 1.00 0.00 N ATOM 69 CA CYS A 7 -2.394 0.224 -1.655 1.00 0.00 C ATOM 70 C CYS A 7 -3.646 1.083 -1.583 1.00 0.00 C ATOM 71 O CYS A 7 -3.735 2.128 -2.228 1.00 0.00 O ATOM 72 CB CYS A 7 -1.769 0.096 -0.258 1.00 0.00 C ATOM 73 SG CYS A 7 -1.601 1.669 0.650 1.00 0.00 S ATOM 0 H CYS A 7 -1.568 1.786 -2.781 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.674 -0.765 -2.018 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.377 -0.587 0.336 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.783 -0.358 -0.356 1.00 0.00 H new ATOM 78 N ASN A 8 -4.611 0.637 -0.790 1.00 0.00 N ATOM 79 CA ASN A 8 -5.864 1.359 -0.613 1.00 0.00 C ATOM 80 C ASN A 8 -6.487 1.018 0.731 1.00 0.00 C ATOM 81 O ASN A 8 -6.364 -0.109 1.219 1.00 0.00 O ATOM 82 CB ASN A 8 -6.882 1.063 -1.728 1.00 0.00 C ATOM 83 CG ASN A 8 -6.489 -0.087 -2.636 1.00 0.00 C ATOM 84 OD1 ASN A 8 -5.819 0.108 -3.646 1.00 0.00 O ATOM 85 ND2 ASN A 8 -6.884 -1.290 -2.263 1.00 0.00 N ATOM 0 H ASN A 8 -4.549 -0.229 -0.255 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.618 2.420 -0.657 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.847 0.840 -1.274 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.014 1.960 -2.332 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.633 -2.105 -2.822 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.440 -1.404 -1.415 1.00 0.00 H new ATOM 92 N ILE A 9 -7.158 2.006 1.316 1.00 0.00 N ATOM 93 CA ILE A 9 -7.825 1.863 2.613 1.00 0.00 C ATOM 94 C ILE A 9 -8.887 0.755 2.582 1.00 0.00 C ATOM 95 O ILE A 9 -9.350 0.294 3.622 1.00 0.00 O ATOM 96 CB ILE A 9 -8.473 3.204 3.042 1.00 0.00 C ATOM 97 CG1 ILE A 9 -7.442 4.338 2.980 1.00 0.00 C ATOM 98 CG2 ILE A 9 -9.065 3.112 4.444 1.00 0.00 C ATOM 99 CD1 ILE A 9 -6.232 4.114 3.867 1.00 0.00 C ATOM 0 H ILE A 9 -7.257 2.934 0.904 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.065 1.583 3.343 1.00 0.00 H new ATOM 0 HB ILE A 9 -9.284 3.419 2.346 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.108 4.457 1.949 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.925 5.272 3.269 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.511 4.069 4.714 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.830 2.336 4.466 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.277 2.865 5.156 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.548 4.957 3.770 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.553 4.025 4.905 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.724 3.198 3.565 1.00 0.00 H new ATOM 111 N LEU A 10 -9.253 0.327 1.374 1.00 0.00 N ATOM 112 CA LEU A 10 -10.243 -0.732 1.178 1.00 0.00 C ATOM 113 C LEU A 10 -9.895 -1.992 1.973 1.00 0.00 C ATOM 114 O LEU A 10 -10.777 -2.755 2.353 1.00 0.00 O ATOM 115 CB LEU A 10 -10.347 -1.080 -0.308 1.00 0.00 C ATOM 116 CG LEU A 10 -10.854 0.047 -1.207 1.00 0.00 C ATOM 117 CD1 LEU A 10 -10.665 -0.317 -2.670 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.317 0.343 -0.916 1.00 0.00 C ATOM 0 H LEU A 10 -8.873 0.703 0.506 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.200 -0.358 1.542 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.364 -1.391 -0.662 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.011 -1.937 -0.418 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.273 0.945 -0.997 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.031 0.496 -3.297 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.606 -0.481 -2.870 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.222 -1.227 -2.893 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.661 1.148 -1.565 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -12.913 -0.551 -1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.427 0.645 0.126 1.00 0.00 H new ATOM 130 N GLY A 11 -8.605 -2.206 2.216 1.00 0.00 N ATOM 131 CA GLY A 11 -8.181 -3.375 2.964 1.00 0.00 C ATOM 132 C GLY A 11 -7.819 -4.530 2.057 1.00 0.00 C ATOM 133 O GLY A 11 -7.162 -5.479 2.479 1.00 0.00 O ATOM 0 H GLY A 11 -7.849 -1.593 1.910 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.321 -3.117 3.582 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.979 -3.682 3.640 1.00 0.00 H new ATOM 137 N SER A 12 -8.250 -4.439 0.808 1.00 0.00 N ATOM 138 CA SER A 12 -7.979 -5.463 -0.184 1.00 0.00 C ATOM 139 C SER A 12 -6.505 -5.468 -0.556 1.00 0.00 C ATOM 140 O SER A 12 -5.916 -6.516 -0.815 1.00 0.00 O ATOM 141 CB SER A 12 -8.826 -5.203 -1.430 1.00 0.00 C ATOM 142 OG SER A 12 -8.662 -3.865 -1.881 1.00 0.00 O ATOM 0 H SER A 12 -8.797 -3.653 0.456 1.00 0.00 H new ATOM 0 HA SER A 12 -8.234 -6.436 0.236 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.540 -5.896 -2.221 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.876 -5.390 -1.207 1.00 0.00 H new ATOM 0 HG SER A 12 -7.873 -3.809 -2.459 1.00 0.00 H new ATOM 148 N ASP A 13 -5.932 -4.275 -0.599 1.00 0.00 N ATOM 149 CA ASP A 13 -4.543 -4.095 -0.968 1.00 0.00 C ATOM 150 C ASP A 13 -3.797 -3.301 0.096 1.00 0.00 C ATOM 151 O ASP A 13 -3.380 -2.184 -0.159 1.00 0.00 O ATOM 152 CB ASP A 13 -4.469 -3.344 -2.300 1.00 0.00 C ATOM 153 CG ASP A 13 -5.290 -4.014 -3.386 1.00 0.00 C ATOM 154 OD1 ASP A 13 -4.802 -4.987 -3.994 1.00 0.00 O ATOM 155 OD2 ASP A 13 -6.449 -3.579 -3.598 1.00 0.00 O ATOM 0 H ASP A 13 -6.420 -3.407 -0.379 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.078 -5.076 -1.060 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.822 -2.323 -2.159 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.429 -3.280 -2.621 1.00 0.00 H new ATOM 160 N PRO A 14 -3.633 -3.841 1.313 1.00 0.00 N ATOM 161 CA PRO A 14 -2.926 -3.144 2.386 1.00 0.00 C ATOM 162 C PRO A 14 -1.404 -3.203 2.193 1.00 0.00 C ATOM 163 O PRO A 14 -0.909 -2.968 1.093 1.00 0.00 O ATOM 164 CB PRO A 14 -3.385 -3.896 3.633 1.00 0.00 C ATOM 165 CG PRO A 14 -3.612 -5.281 3.159 1.00 0.00 C ATOM 166 CD PRO A 14 -4.125 -5.159 1.746 1.00 0.00 C ATOM 0 HA PRO A 14 -3.145 -2.077 2.432 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.630 -3.863 4.419 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.295 -3.462 4.047 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.689 -5.860 3.190 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.333 -5.797 3.793 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.744 -5.958 1.110 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.213 -5.213 1.708 1.00 0.00 H new ATOM 174 N CYS A 15 -0.659 -3.495 3.248 1.00 0.00 N ATOM 175 CA CYS A 15 0.789 -3.544 3.147 1.00 0.00 C ATOM 176 C CYS A 15 1.378 -4.697 3.940 1.00 0.00 C ATOM 177 O CYS A 15 0.751 -5.214 4.867 1.00 0.00 O ATOM 178 CB CYS A 15 1.381 -2.233 3.645 1.00 0.00 C ATOM 179 SG CYS A 15 0.789 -0.784 2.729 1.00 0.00 S ATOM 0 H CYS A 15 -1.030 -3.700 4.176 1.00 0.00 H new ATOM 0 HA CYS A 15 1.040 -3.699 2.098 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.138 -2.111 4.701 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.467 -2.282 3.571 1.00 0.00 H new ATOM 184 N ASP A 16 2.594 -5.077 3.562 1.00 0.00 N ATOM 185 CA ASP A 16 3.322 -6.157 4.220 1.00 0.00 C ATOM 186 C ASP A 16 3.565 -5.791 5.678 1.00 0.00 C ATOM 187 O ASP A 16 3.668 -4.606 6.011 1.00 0.00 O ATOM 188 CB ASP A 16 4.672 -6.396 3.532 1.00 0.00 C ATOM 189 CG ASP A 16 4.585 -6.373 2.019 1.00 0.00 C ATOM 190 OD1 ASP A 16 3.978 -7.286 1.426 1.00 0.00 O ATOM 191 OD2 ASP A 16 5.118 -5.423 1.408 1.00 0.00 O ATOM 0 H ASP A 16 3.103 -4.645 2.791 1.00 0.00 H new ATOM 0 HA ASP A 16 2.725 -7.067 4.156 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.379 -5.634 3.860 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.070 -7.359 3.852 1.00 0.00 H new ATOM 196 N ALA A 17 3.653 -6.800 6.538 1.00 0.00 N ATOM 197 CA ALA A 17 3.881 -6.577 7.962 1.00 0.00 C ATOM 198 C ALA A 17 5.102 -5.691 8.189 1.00 0.00 C ATOM 199 O ALA A 17 6.211 -6.018 7.769 1.00 0.00 O ATOM 200 CB ALA A 17 4.047 -7.906 8.684 1.00 0.00 C ATOM 0 H ALA A 17 3.570 -7.782 6.274 1.00 0.00 H new ATOM 0 HA ALA A 17 3.011 -6.062 8.369 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.216 -7.725 9.745 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.145 -8.504 8.558 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.899 -8.443 8.267 1.00 0.00 H new ATOM 206 N GLY A 18 4.877 -4.558 8.838 1.00 0.00 N ATOM 207 CA GLY A 18 5.948 -3.619 9.098 1.00 0.00 C ATOM 208 C GLY A 18 5.661 -2.274 8.468 1.00 0.00 C ATOM 209 O GLY A 18 5.913 -1.229 9.065 1.00 0.00 O ATOM 0 H GLY A 18 3.964 -4.271 9.191 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.077 -3.500 10.174 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.885 -4.015 8.706 1.00 0.00 H new ATOM 213 N CYS A 19 5.112 -2.306 7.264 1.00 0.00 N ATOM 214 CA CYS A 19 4.766 -1.089 6.547 1.00 0.00 C ATOM 215 C CYS A 19 3.270 -0.816 6.632 1.00 0.00 C ATOM 216 O CYS A 19 2.458 -1.741 6.649 1.00 0.00 O ATOM 217 CB CYS A 19 5.204 -1.179 5.085 1.00 0.00 C ATOM 218 SG CYS A 19 6.984 -0.874 4.816 1.00 0.00 S ATOM 0 H CYS A 19 4.896 -3.166 6.761 1.00 0.00 H new ATOM 0 HA CYS A 19 5.295 -0.261 7.018 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.955 -2.169 4.703 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.631 -0.459 4.501 1.00 0.00 H new ATOM 223 N PHE A 20 2.910 0.456 6.690 1.00 0.00 N ATOM 224 CA PHE A 20 1.512 0.849 6.778 1.00 0.00 C ATOM 225 C PHE A 20 1.019 1.443 5.463 1.00 0.00 C ATOM 226 O PHE A 20 1.785 2.065 4.727 1.00 0.00 O ATOM 227 CB PHE A 20 1.293 1.835 7.935 1.00 0.00 C ATOM 228 CG PHE A 20 2.137 3.080 7.885 1.00 0.00 C ATOM 229 CD1 PHE A 20 1.757 4.166 7.110 1.00 0.00 C ATOM 230 CD2 PHE A 20 3.296 3.175 8.639 1.00 0.00 C ATOM 231 CE1 PHE A 20 2.520 5.316 7.083 1.00 0.00 C ATOM 232 CE2 PHE A 20 4.062 4.325 8.617 1.00 0.00 C ATOM 233 CZ PHE A 20 3.675 5.396 7.837 1.00 0.00 C ATOM 0 H PHE A 20 3.568 1.236 6.678 1.00 0.00 H new ATOM 0 HA PHE A 20 0.928 -0.049 6.978 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.243 2.128 7.948 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.492 1.318 8.874 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.854 4.111 6.521 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.604 2.340 9.251 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.214 6.153 6.473 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.963 4.386 9.210 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.274 6.295 7.816 1.00 0.00 H new ATOM 243 N CYS A 21 -0.262 1.247 5.182 1.00 0.00 N ATOM 244 CA CYS A 21 -0.876 1.769 3.969 1.00 0.00 C ATOM 245 C CYS A 21 -1.304 3.215 4.205 1.00 0.00 C ATOM 246 O CYS A 21 -2.203 3.479 5.005 1.00 0.00 O ATOM 247 CB CYS A 21 -2.084 0.903 3.560 1.00 0.00 C ATOM 248 SG CYS A 21 -3.002 1.533 2.115 1.00 0.00 S ATOM 0 H CYS A 21 -0.900 0.726 5.783 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.152 1.738 3.155 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.736 -0.107 3.343 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.767 0.830 4.406 1.00 0.00 H new ATOM 253 N LEU A 22 -0.650 4.147 3.525 1.00 0.00 N ATOM 254 CA LEU A 22 -0.959 5.559 3.678 1.00 0.00 C ATOM 255 C LEU A 22 -1.784 6.054 2.496 1.00 0.00 C ATOM 256 O LEU A 22 -1.363 5.934 1.346 1.00 0.00 O ATOM 257 CB LEU A 22 0.335 6.368 3.790 1.00 0.00 C ATOM 258 CG LEU A 22 0.157 7.849 4.126 1.00 0.00 C ATOM 259 CD1 LEU A 22 -0.411 8.011 5.527 1.00 0.00 C ATOM 260 CD2 LEU A 22 1.481 8.584 3.993 1.00 0.00 C ATOM 0 H LEU A 22 0.099 3.948 2.861 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.542 5.692 4.589 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.963 5.912 4.556 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.875 6.290 2.846 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.549 8.285 3.419 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.532 9.071 5.750 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.380 7.515 5.586 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.271 7.563 6.250 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.338 9.637 4.235 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.209 8.149 4.678 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.846 8.493 2.970 1.00 0.00 H new ATOM 272 N PRO A 23 -2.971 6.616 2.762 1.00 0.00 N ATOM 273 CA PRO A 23 -3.855 7.126 1.712 1.00 0.00 C ATOM 274 C PRO A 23 -3.278 8.343 0.991 1.00 0.00 C ATOM 275 O PRO A 23 -2.833 9.304 1.620 1.00 0.00 O ATOM 276 CB PRO A 23 -5.131 7.508 2.466 1.00 0.00 C ATOM 277 CG PRO A 23 -4.696 7.734 3.872 1.00 0.00 C ATOM 278 CD PRO A 23 -3.548 6.792 4.106 1.00 0.00 C ATOM 0 HA PRO A 23 -4.012 6.385 0.928 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.585 8.405 2.044 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -5.877 6.715 2.406 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -4.389 8.769 4.024 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.511 7.537 4.569 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.822 7.209 4.804 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.885 5.844 4.526 1.00 0.00 H new ATOM 286 N VAL A 24 -3.304 8.291 -0.331 1.00 0.00 N ATOM 287 CA VAL A 24 -2.808 9.377 -1.162 1.00 0.00 C ATOM 288 C VAL A 24 -3.984 10.196 -1.684 1.00 0.00 C ATOM 289 O VAL A 24 -3.828 11.331 -2.131 1.00 0.00 O ATOM 290 CB VAL A 24 -1.963 8.844 -2.347 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.843 8.301 -3.467 1.00 0.00 C ATOM 292 CG2 VAL A 24 -1.023 9.921 -2.869 1.00 0.00 C ATOM 0 H VAL A 24 -3.668 7.497 -0.858 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.162 10.008 -0.552 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.361 8.015 -1.974 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.214 7.937 -4.280 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.454 7.483 -3.086 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.491 9.095 -3.838 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.440 9.524 -3.700 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.605 10.777 -3.210 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.350 10.234 -2.071 1.00 0.00 H new ATOM 302 N GLY A 25 -5.167 9.595 -1.623 1.00 0.00 N ATOM 303 CA GLY A 25 -6.364 10.258 -2.091 1.00 0.00 C ATOM 304 C GLY A 25 -7.564 9.964 -1.215 1.00 0.00 C ATOM 305 O GLY A 25 -7.483 10.054 0.007 1.00 0.00 O ATOM 0 H GLY A 25 -5.316 8.655 -1.255 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.193 11.334 -2.120 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.576 9.942 -3.112 1.00 0.00 H new ATOM 309 N ILE A 26 -8.680 9.615 -1.843 1.00 0.00 N ATOM 310 CA ILE A 26 -9.910 9.314 -1.114 1.00 0.00 C ATOM 311 C ILE A 26 -9.849 7.940 -0.468 1.00 0.00 C ATOM 312 O ILE A 26 -10.389 7.720 0.611 1.00 0.00 O ATOM 313 CB ILE A 26 -11.148 9.390 -2.030 1.00 0.00 C ATOM 314 CG1 ILE A 26 -10.927 8.580 -3.314 1.00 0.00 C ATOM 315 CG2 ILE A 26 -11.468 10.840 -2.354 1.00 0.00 C ATOM 316 CD1 ILE A 26 -12.141 8.525 -4.218 1.00 0.00 C ATOM 0 H ILE A 26 -8.761 9.533 -2.856 1.00 0.00 H new ATOM 0 HA ILE A 26 -10.002 10.071 -0.335 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.998 8.955 -1.504 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.093 9.013 -3.867 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.638 7.564 -3.046 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.344 10.883 -3.001 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.672 11.383 -1.431 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.618 11.295 -2.862 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -11.908 7.935 -5.105 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -12.972 8.064 -3.684 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.418 9.536 -4.517 1.00 0.00 H new ATOM 328 N VAL A 27 -9.191 7.019 -1.146 1.00 0.00 N ATOM 329 CA VAL A 27 -9.061 5.662 -0.650 1.00 0.00 C ATOM 330 C VAL A 27 -7.744 5.041 -1.109 1.00 0.00 C ATOM 331 O VAL A 27 -7.148 4.234 -0.397 1.00 0.00 O ATOM 332 CB VAL A 27 -10.252 4.776 -1.091 1.00 0.00 C ATOM 333 CG1 VAL A 27 -10.320 4.643 -2.606 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.181 3.409 -0.430 1.00 0.00 C ATOM 0 H VAL A 27 -8.737 7.186 -2.044 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.066 5.713 0.439 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.168 5.268 -0.764 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.168 4.015 -2.878 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.441 5.630 -3.053 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.399 4.189 -2.973 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.027 2.804 -0.754 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.252 2.915 -0.714 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.213 3.527 0.653 1.00 0.00 H new ATOM 344 N ALA A 28 -7.289 5.430 -2.296 1.00 0.00 N ATOM 345 CA ALA A 28 -6.038 4.918 -2.837 1.00 0.00 C ATOM 346 C ALA A 28 -4.859 5.527 -2.099 1.00 0.00 C ATOM 347 O ALA A 28 -4.948 6.652 -1.610 1.00 0.00 O ATOM 348 CB ALA A 28 -5.936 5.220 -4.324 1.00 0.00 C ATOM 0 H ALA A 28 -7.769 6.098 -2.900 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.020 3.837 -2.700 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.995 4.830 -4.711 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.767 4.749 -4.849 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.973 6.298 -4.480 1.00 0.00 H new ATOM 354 N GLY A 29 -3.766 4.788 -2.020 1.00 0.00 N ATOM 355 CA GLY A 29 -2.585 5.272 -1.343 1.00 0.00 C ATOM 356 C GLY A 29 -1.366 4.436 -1.658 1.00 0.00 C ATOM 357 O GLY A 29 -1.336 3.730 -2.668 1.00 0.00 O ATOM 0 H GLY A 29 -3.676 3.853 -2.417 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.400 6.306 -1.633 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.758 5.269 -0.267 1.00 0.00 H new ATOM 361 N VAL A 30 -0.372 4.506 -0.789 1.00 0.00 N ATOM 362 CA VAL A 30 0.859 3.746 -0.956 1.00 0.00 C ATOM 363 C VAL A 30 1.423 3.325 0.391 1.00 0.00 C ATOM 364 O VAL A 30 1.209 3.989 1.408 1.00 0.00 O ATOM 365 CB VAL A 30 1.959 4.523 -1.715 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.581 4.743 -3.173 1.00 0.00 C ATOM 367 CG2 VAL A 30 2.262 5.851 -1.033 1.00 0.00 C ATOM 0 H VAL A 30 -0.393 5.088 0.049 1.00 0.00 H new ATOM 0 HA VAL A 30 0.582 2.875 -1.550 1.00 0.00 H new ATOM 0 HB VAL A 30 2.862 3.913 -1.692 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.377 5.292 -3.676 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.440 3.779 -3.662 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.655 5.316 -3.226 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.039 6.376 -1.588 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.359 6.461 -1.007 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.605 5.667 -0.015 1.00 0.00 H new ATOM 377 N CYS A 31 2.138 2.219 0.385 1.00 0.00 N ATOM 378 CA CYS A 31 2.745 1.692 1.580 1.00 0.00 C ATOM 379 C CYS A 31 3.919 2.544 2.019 1.00 0.00 C ATOM 380 O CYS A 31 4.652 3.084 1.196 1.00 0.00 O ATOM 381 CB CYS A 31 3.205 0.274 1.327 1.00 0.00 C ATOM 382 SG CYS A 31 1.843 -0.878 1.007 1.00 0.00 S ATOM 0 H CYS A 31 2.312 1.663 -0.452 1.00 0.00 H new ATOM 0 HA CYS A 31 2.003 1.703 2.378 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.885 0.267 0.475 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.772 -0.076 2.190 1.00 0.00 H new ATOM 387 N VAL A 32 4.088 2.669 3.319 1.00 0.00 N ATOM 388 CA VAL A 32 5.169 3.464 3.873 1.00 0.00 C ATOM 389 C VAL A 32 5.847 2.711 5.008 1.00 0.00 C ATOM 390 O VAL A 32 5.188 1.964 5.735 1.00 0.00 O ATOM 391 CB VAL A 32 4.639 4.797 4.415 1.00 0.00 C ATOM 392 CG1 VAL A 32 5.775 5.676 4.914 1.00 0.00 C ATOM 393 CG2 VAL A 32 3.803 5.525 3.376 1.00 0.00 C ATOM 0 H VAL A 32 3.488 2.228 4.017 1.00 0.00 H new ATOM 0 HA VAL A 32 5.886 3.657 3.075 1.00 0.00 H new ATOM 0 HB VAL A 32 3.991 4.572 5.262 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.370 6.614 5.292 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.308 5.162 5.714 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.463 5.882 4.094 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.443 6.466 3.793 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.413 5.728 2.496 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.953 4.904 3.093 1.00 0.00 H new TER 403 VAL A 32