USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 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 : amide:sc= -3.07! X(o=-1.8!,f=-1.6) USER MOD Set 1.2: A 12 SER OG : rot 60:sc= 1.27 USER MOD Single : A 5 LYS NZ :NH3+ 136:sc= 0.0534 (180deg=-1.03!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 8.536 -2.922 1.070 1.00 0.00 N ATOM 9 CA CYS A 2 7.108 -2.669 1.191 1.00 0.00 C ATOM 10 C CYS A 2 6.787 -1.196 0.955 1.00 0.00 C ATOM 11 O CYS A 2 5.799 -0.870 0.307 1.00 0.00 O ATOM 12 CB CYS A 2 6.600 -3.117 2.564 1.00 0.00 C ATOM 13 SG CYS A 2 7.717 -2.711 3.945 1.00 0.00 S ATOM 0 HA CYS A 2 6.597 -3.250 0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.630 -2.655 2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.441 -4.195 2.546 1.00 0.00 H new ATOM 18 N ALA A 3 7.624 -0.312 1.487 1.00 0.00 N ATOM 19 CA ALA A 3 7.424 1.127 1.341 1.00 0.00 C ATOM 20 C ALA A 3 7.365 1.538 -0.129 1.00 0.00 C ATOM 21 O ALA A 3 8.172 1.088 -0.940 1.00 0.00 O ATOM 22 CB ALA A 3 8.529 1.887 2.059 1.00 0.00 C ATOM 0 H ALA A 3 8.451 -0.567 2.026 1.00 0.00 H new ATOM 0 HA ALA A 3 6.465 1.379 1.795 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.368 2.959 1.943 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.517 1.631 3.119 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.494 1.616 1.631 1.00 0.00 H new ATOM 28 N GLY A 4 6.404 2.392 -0.461 1.00 0.00 N ATOM 29 CA GLY A 4 6.255 2.848 -1.833 1.00 0.00 C ATOM 30 C GLY A 4 5.223 2.049 -2.612 1.00 0.00 C ATOM 31 O GLY A 4 4.686 2.525 -3.612 1.00 0.00 O ATOM 0 H GLY A 4 5.724 2.778 0.195 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.968 3.900 -1.832 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.218 2.781 -2.340 1.00 0.00 H new ATOM 35 N LYS A 5 4.957 0.830 -2.154 1.00 0.00 N ATOM 36 CA LYS A 5 3.994 -0.058 -2.804 1.00 0.00 C ATOM 37 C LYS A 5 2.612 0.557 -2.902 1.00 0.00 C ATOM 38 O LYS A 5 2.166 1.233 -1.995 1.00 0.00 O ATOM 39 CB LYS A 5 3.890 -1.371 -2.041 1.00 0.00 C ATOM 40 CG LYS A 5 4.743 -2.460 -2.633 1.00 0.00 C ATOM 41 CD LYS A 5 4.735 -3.722 -1.782 1.00 0.00 C ATOM 42 CE LYS A 5 3.341 -4.323 -1.676 1.00 0.00 C ATOM 43 NZ LYS A 5 3.338 -5.584 -0.887 1.00 0.00 N ATOM 0 H LYS A 5 5.399 0.430 -1.327 1.00 0.00 H new ATOM 0 HA LYS A 5 4.363 -0.231 -3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.185 -1.208 -1.005 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.850 -1.697 -2.029 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.384 -2.697 -3.635 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.767 -2.101 -2.738 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.415 -4.456 -2.214 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.108 -3.490 -0.784 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.669 -3.602 -1.210 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.954 -4.520 -2.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.531 -5.581 -0.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.258 -6.396 -1.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.223 -5.657 -0.346 1.00 0.00 H new ATOM 57 N SER A 6 1.930 0.295 -3.997 1.00 0.00 N ATOM 58 CA SER A 6 0.585 0.806 -4.186 1.00 0.00 C ATOM 59 C SER A 6 -0.393 0.015 -3.319 1.00 0.00 C ATOM 60 O SER A 6 -0.224 -1.193 -3.137 1.00 0.00 O ATOM 61 CB SER A 6 0.200 0.712 -5.658 1.00 0.00 C ATOM 62 OG SER A 6 1.245 1.208 -6.479 1.00 0.00 O ATOM 0 H SER A 6 2.283 -0.268 -4.771 1.00 0.00 H new ATOM 0 HA SER A 6 0.547 1.853 -3.885 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.014 -0.325 -5.918 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.712 1.280 -5.838 1.00 0.00 H new ATOM 0 HG SER A 6 0.982 1.139 -7.421 1.00 0.00 H new ATOM 68 N CYS A 7 -1.390 0.695 -2.774 1.00 0.00 N ATOM 69 CA CYS A 7 -2.373 0.056 -1.915 1.00 0.00 C ATOM 70 C CYS A 7 -3.597 0.957 -1.773 1.00 0.00 C ATOM 71 O CYS A 7 -3.654 2.027 -2.384 1.00 0.00 O ATOM 72 CB CYS A 7 -1.760 -0.209 -0.533 1.00 0.00 C ATOM 73 SG CYS A 7 -1.504 1.285 0.484 1.00 0.00 S ATOM 0 H CYS A 7 -1.539 1.694 -2.913 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.676 -0.892 -2.360 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.407 -0.896 0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.802 -0.711 -0.665 1.00 0.00 H new ATOM 78 N ASN A 8 -4.563 0.550 -0.957 1.00 0.00 N ATOM 79 CA ASN A 8 -5.747 1.359 -0.736 1.00 0.00 C ATOM 80 C ASN A 8 -6.423 1.038 0.583 1.00 0.00 C ATOM 81 O ASN A 8 -6.323 -0.074 1.107 1.00 0.00 O ATOM 82 CB ASN A 8 -6.756 1.281 -1.883 1.00 0.00 C ATOM 83 CG ASN A 8 -7.032 -0.107 -2.431 1.00 0.00 C ATOM 84 OD1 ASN A 8 -7.477 -0.241 -3.566 1.00 0.00 O ATOM 85 ND2 ASN A 8 -6.831 -1.137 -1.630 1.00 0.00 N ATOM 0 H ASN A 8 -4.547 -0.330 -0.442 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.385 2.386 -0.695 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.698 1.710 -1.542 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.398 1.908 -2.699 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.047 -2.081 -1.949 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.459 -0.989 -0.692 1.00 0.00 H new ATOM 92 N ILE A 9 -7.094 2.053 1.101 1.00 0.00 N ATOM 93 CA ILE A 9 -7.805 2.002 2.375 1.00 0.00 C ATOM 94 C ILE A 9 -8.928 0.960 2.389 1.00 0.00 C ATOM 95 O ILE A 9 -9.504 0.672 3.436 1.00 0.00 O ATOM 96 CB ILE A 9 -8.386 3.398 2.692 1.00 0.00 C ATOM 97 CG1 ILE A 9 -8.568 3.580 4.202 1.00 0.00 C ATOM 98 CG2 ILE A 9 -9.707 3.616 1.961 1.00 0.00 C ATOM 99 CD1 ILE A 9 -9.039 4.964 4.597 1.00 0.00 C ATOM 0 H ILE A 9 -7.163 2.959 0.639 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.085 1.703 3.137 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.676 4.147 2.340 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.287 2.845 4.563 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.621 3.372 4.701 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.096 4.606 2.200 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.545 3.540 0.886 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.425 2.858 2.274 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.145 5.017 5.681 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -8.310 5.704 4.267 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -10.001 5.168 4.128 1.00 0.00 H new ATOM 111 N LEU A 10 -9.236 0.409 1.223 1.00 0.00 N ATOM 112 CA LEU A 10 -10.289 -0.591 1.086 1.00 0.00 C ATOM 113 C LEU A 10 -10.008 -1.837 1.929 1.00 0.00 C ATOM 114 O LEU A 10 -10.914 -2.615 2.216 1.00 0.00 O ATOM 115 CB LEU A 10 -10.446 -0.965 -0.385 1.00 0.00 C ATOM 116 CG LEU A 10 -10.749 0.215 -1.309 1.00 0.00 C ATOM 117 CD1 LEU A 10 -10.699 -0.222 -2.763 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.108 0.817 -0.981 1.00 0.00 C ATOM 0 H LEU A 10 -8.766 0.641 0.348 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.219 -0.158 1.456 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.530 -1.450 -0.724 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.248 -1.698 -0.477 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.988 0.979 -1.151 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -10.917 0.630 -3.407 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.705 -0.606 -2.994 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.439 -1.004 -2.933 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.305 1.655 -1.649 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -12.882 0.060 -1.110 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.111 1.167 0.051 1.00 0.00 H new ATOM 130 N GLY A 11 -8.752 -2.019 2.329 1.00 0.00 N ATOM 131 CA GLY A 11 -8.394 -3.168 3.143 1.00 0.00 C ATOM 132 C GLY A 11 -8.003 -4.370 2.313 1.00 0.00 C ATOM 133 O GLY A 11 -7.295 -5.256 2.787 1.00 0.00 O ATOM 0 H GLY A 11 -7.978 -1.394 2.105 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.566 -2.900 3.799 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.236 -3.432 3.783 1.00 0.00 H new ATOM 137 N SER A 12 -8.466 -4.395 1.074 1.00 0.00 N ATOM 138 CA SER A 12 -8.172 -5.480 0.156 1.00 0.00 C ATOM 139 C SER A 12 -6.707 -5.453 -0.250 1.00 0.00 C ATOM 140 O SER A 12 -6.095 -6.494 -0.488 1.00 0.00 O ATOM 141 CB SER A 12 -9.064 -5.354 -1.078 1.00 0.00 C ATOM 142 OG SER A 12 -9.054 -4.022 -1.569 1.00 0.00 O ATOM 0 H SER A 12 -9.056 -3.663 0.678 1.00 0.00 H new ATOM 0 HA SER A 12 -8.371 -6.430 0.652 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.718 -6.036 -1.855 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.084 -5.647 -0.828 1.00 0.00 H new ATOM 0 HG SER A 12 -8.138 -3.767 -1.805 1.00 0.00 H new ATOM 148 N ASP A 13 -6.157 -4.247 -0.334 1.00 0.00 N ATOM 149 CA ASP A 13 -4.774 -4.058 -0.725 1.00 0.00 C ATOM 150 C ASP A 13 -4.001 -3.323 0.361 1.00 0.00 C ATOM 151 O ASP A 13 -3.587 -2.193 0.157 1.00 0.00 O ATOM 152 CB ASP A 13 -4.688 -3.249 -2.028 1.00 0.00 C ATOM 153 CG ASP A 13 -5.590 -3.783 -3.125 1.00 0.00 C ATOM 154 OD1 ASP A 13 -6.833 -3.678 -2.972 1.00 0.00 O ATOM 155 OD2 ASP A 13 -5.066 -4.298 -4.131 1.00 0.00 O ATOM 0 H ASP A 13 -6.657 -3.381 -0.134 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.336 -5.045 -0.876 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.953 -2.212 -1.822 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.657 -3.251 -2.382 1.00 0.00 H new ATOM 160 N PRO A 14 -3.807 -3.932 1.541 1.00 0.00 N ATOM 161 CA PRO A 14 -3.064 -3.300 2.633 1.00 0.00 C ATOM 162 C PRO A 14 -1.552 -3.338 2.368 1.00 0.00 C ATOM 163 O PRO A 14 -1.112 -3.115 1.241 1.00 0.00 O ATOM 164 CB PRO A 14 -3.458 -4.151 3.839 1.00 0.00 C ATOM 165 CG PRO A 14 -3.683 -5.499 3.268 1.00 0.00 C ATOM 166 CD PRO A 14 -4.292 -5.271 1.910 1.00 0.00 C ATOM 0 HA PRO A 14 -3.293 -2.243 2.768 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.671 -4.163 4.593 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.357 -3.767 4.322 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.747 -6.052 3.189 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.348 -6.086 3.901 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.971 -6.027 1.193 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.381 -5.308 1.946 1.00 0.00 H new ATOM 174 N CYS A 15 -0.753 -3.614 3.386 1.00 0.00 N ATOM 175 CA CYS A 15 0.689 -3.655 3.206 1.00 0.00 C ATOM 176 C CYS A 15 1.329 -4.790 3.984 1.00 0.00 C ATOM 177 O CYS A 15 0.749 -5.317 4.935 1.00 0.00 O ATOM 178 CB CYS A 15 1.305 -2.327 3.622 1.00 0.00 C ATOM 179 SG CYS A 15 0.797 -0.941 2.568 1.00 0.00 S ATOM 0 H CYS A 15 -1.073 -3.811 4.334 1.00 0.00 H new ATOM 0 HA CYS A 15 0.881 -3.833 2.148 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.026 -2.112 4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.391 -2.414 3.597 1.00 0.00 H new ATOM 184 N ASP A 16 2.531 -5.150 3.552 1.00 0.00 N ATOM 185 CA ASP A 16 3.309 -6.217 4.165 1.00 0.00 C ATOM 186 C ASP A 16 3.647 -5.859 5.605 1.00 0.00 C ATOM 187 O ASP A 16 3.738 -4.676 5.945 1.00 0.00 O ATOM 188 CB ASP A 16 4.603 -6.438 3.375 1.00 0.00 C ATOM 189 CG ASP A 16 4.388 -6.358 1.876 1.00 0.00 C ATOM 190 OD1 ASP A 16 3.702 -7.232 1.313 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.870 -5.386 1.254 1.00 0.00 O ATOM 0 H ASP A 16 2.996 -4.706 2.760 1.00 0.00 H new ATOM 0 HA ASP A 16 2.718 -7.133 4.154 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.339 -5.692 3.674 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.017 -7.414 3.628 1.00 0.00 H new ATOM 196 N ALA A 17 3.824 -6.878 6.442 1.00 0.00 N ATOM 197 CA ALA A 17 4.146 -6.674 7.851 1.00 0.00 C ATOM 198 C ALA A 17 5.324 -5.720 8.017 1.00 0.00 C ATOM 199 O ALA A 17 6.393 -5.926 7.443 1.00 0.00 O ATOM 200 CB ALA A 17 4.446 -8.008 8.520 1.00 0.00 C ATOM 0 H ALA A 17 3.749 -7.857 6.167 1.00 0.00 H new ATOM 0 HA ALA A 17 3.279 -6.222 8.333 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.685 -7.843 9.571 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.574 -8.657 8.444 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.294 -8.481 8.025 1.00 0.00 H new ATOM 206 N GLY A 18 5.107 -4.665 8.788 1.00 0.00 N ATOM 207 CA GLY A 18 6.138 -3.672 9.005 1.00 0.00 C ATOM 208 C GLY A 18 5.773 -2.352 8.361 1.00 0.00 C ATOM 209 O GLY A 18 5.976 -1.288 8.942 1.00 0.00 O ATOM 0 H GLY A 18 4.228 -4.478 9.271 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.288 -3.528 10.075 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.083 -4.030 8.596 1.00 0.00 H new ATOM 213 N CYS A 19 5.214 -2.429 7.164 1.00 0.00 N ATOM 214 CA CYS A 19 4.797 -1.243 6.435 1.00 0.00 C ATOM 215 C CYS A 19 3.290 -1.044 6.545 1.00 0.00 C ATOM 216 O CYS A 19 2.526 -2.007 6.615 1.00 0.00 O ATOM 217 CB CYS A 19 5.210 -1.338 4.968 1.00 0.00 C ATOM 218 SG CYS A 19 6.970 -0.968 4.662 1.00 0.00 S ATOM 0 H CYS A 19 5.038 -3.306 6.675 1.00 0.00 H new ATOM 0 HA CYS A 19 5.294 -0.381 6.881 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.993 -2.343 4.605 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.599 -0.650 4.385 1.00 0.00 H new ATOM 223 N PHE A 20 2.867 0.208 6.560 1.00 0.00 N ATOM 224 CA PHE A 20 1.452 0.533 6.663 1.00 0.00 C ATOM 225 C PHE A 20 0.940 1.174 5.380 1.00 0.00 C ATOM 226 O PHE A 20 1.674 1.892 4.702 1.00 0.00 O ATOM 227 CB PHE A 20 1.184 1.443 7.873 1.00 0.00 C ATOM 228 CG PHE A 20 1.986 2.718 7.907 1.00 0.00 C ATOM 229 CD1 PHE A 20 1.584 3.830 7.182 1.00 0.00 C ATOM 230 CD2 PHE A 20 3.134 2.805 8.676 1.00 0.00 C ATOM 231 CE1 PHE A 20 2.313 5.002 7.226 1.00 0.00 C ATOM 232 CE2 PHE A 20 3.868 3.974 8.722 1.00 0.00 C ATOM 233 CZ PHE A 20 3.456 5.074 7.996 1.00 0.00 C ATOM 0 H PHE A 20 3.483 1.019 6.502 1.00 0.00 H new ATOM 0 HA PHE A 20 0.907 -0.399 6.812 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.124 1.699 7.887 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.388 0.880 8.783 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.691 3.779 6.577 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.460 1.948 9.247 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.989 5.862 6.658 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.763 4.028 9.325 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.028 5.990 8.031 1.00 0.00 H new ATOM 243 N CYS A 21 -0.317 0.907 5.056 1.00 0.00 N ATOM 244 CA CYS A 21 -0.937 1.461 3.860 1.00 0.00 C ATOM 245 C CYS A 21 -1.430 2.874 4.155 1.00 0.00 C ATOM 246 O CYS A 21 -2.386 3.061 4.909 1.00 0.00 O ATOM 247 CB CYS A 21 -2.100 0.566 3.389 1.00 0.00 C ATOM 248 SG CYS A 21 -2.960 1.176 1.901 1.00 0.00 S ATOM 0 H CYS A 21 -0.931 0.307 5.607 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.200 1.500 3.058 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.715 -0.434 3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.823 0.473 4.200 1.00 0.00 H new ATOM 253 N LEU A 22 -0.763 3.863 3.579 1.00 0.00 N ATOM 254 CA LEU A 22 -1.127 5.253 3.796 1.00 0.00 C ATOM 255 C LEU A 22 -1.887 5.801 2.594 1.00 0.00 C ATOM 256 O LEU A 22 -1.380 5.786 1.472 1.00 0.00 O ATOM 257 CB LEU A 22 0.131 6.088 4.046 1.00 0.00 C ATOM 258 CG LEU A 22 -0.117 7.543 4.447 1.00 0.00 C ATOM 259 CD1 LEU A 22 -0.795 7.611 5.805 1.00 0.00 C ATOM 260 CD2 LEU A 22 1.192 8.315 4.462 1.00 0.00 C ATOM 0 H LEU A 22 0.034 3.727 2.957 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.775 5.311 4.671 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.716 5.607 4.830 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.740 6.077 3.142 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.779 8.000 3.711 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.964 8.653 6.075 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.750 7.088 5.761 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.158 7.141 6.554 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.001 9.349 4.749 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.875 7.859 5.179 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.640 8.291 3.469 1.00 0.00 H new ATOM 272 N PRO A 23 -3.116 6.290 2.811 1.00 0.00 N ATOM 273 CA PRO A 23 -3.944 6.843 1.738 1.00 0.00 C ATOM 274 C PRO A 23 -3.361 8.127 1.151 1.00 0.00 C ATOM 275 O PRO A 23 -3.032 9.066 1.876 1.00 0.00 O ATOM 276 CB PRO A 23 -5.286 7.123 2.421 1.00 0.00 C ATOM 277 CG PRO A 23 -4.964 7.250 3.870 1.00 0.00 C ATOM 278 CD PRO A 23 -3.796 6.339 4.117 1.00 0.00 C ATOM 0 HA PRO A 23 -4.020 6.157 0.894 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.741 8.036 2.037 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -5.995 6.314 2.244 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -4.716 8.280 4.126 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.817 6.966 4.486 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.141 6.729 4.896 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.120 5.349 4.438 1.00 0.00 H new ATOM 286 N VAL A 24 -3.248 8.156 -0.168 1.00 0.00 N ATOM 287 CA VAL A 24 -2.725 9.312 -0.878 1.00 0.00 C ATOM 288 C VAL A 24 -3.883 10.188 -1.349 1.00 0.00 C ATOM 289 O VAL A 24 -3.721 11.375 -1.624 1.00 0.00 O ATOM 290 CB VAL A 24 -1.853 8.887 -2.087 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.703 8.355 -3.234 1.00 0.00 C ATOM 292 CG2 VAL A 24 -0.973 10.038 -2.551 1.00 0.00 C ATOM 0 H VAL A 24 -3.516 7.381 -0.775 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.092 9.877 -0.194 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.207 8.074 -1.756 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.056 8.067 -4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.268 7.486 -2.896 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.394 9.130 -3.565 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.370 9.716 -3.400 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.600 10.878 -2.849 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.317 10.346 -1.737 1.00 0.00 H new ATOM 302 N GLY A 25 -5.057 9.576 -1.434 1.00 0.00 N ATOM 303 CA GLY A 25 -6.239 10.285 -1.864 1.00 0.00 C ATOM 304 C GLY A 25 -7.444 9.946 -1.013 1.00 0.00 C ATOM 305 O GLY A 25 -7.354 9.919 0.212 1.00 0.00 O ATOM 0 H GLY A 25 -5.209 8.593 -1.210 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.054 11.358 -1.820 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.450 10.040 -2.905 1.00 0.00 H new ATOM 309 N ILE A 26 -8.571 9.681 -1.659 1.00 0.00 N ATOM 310 CA ILE A 26 -9.795 9.343 -0.942 1.00 0.00 C ATOM 311 C ILE A 26 -9.779 7.890 -0.485 1.00 0.00 C ATOM 312 O ILE A 26 -10.203 7.570 0.621 1.00 0.00 O ATOM 313 CB ILE A 26 -11.054 9.606 -1.797 1.00 0.00 C ATOM 314 CG1 ILE A 26 -10.929 8.943 -3.176 1.00 0.00 C ATOM 315 CG2 ILE A 26 -11.285 11.102 -1.938 1.00 0.00 C ATOM 316 CD1 ILE A 26 -12.174 9.070 -4.029 1.00 0.00 C ATOM 0 H ILE A 26 -8.664 9.693 -2.675 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.836 9.991 -0.067 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.914 9.165 -1.292 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.088 9.388 -3.708 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.698 7.886 -3.041 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.175 11.277 -2.542 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.424 11.543 -0.951 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.422 11.559 -2.422 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -12.010 8.578 -4.988 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -13.014 8.599 -3.519 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.395 10.124 -4.196 1.00 0.00 H new ATOM 328 N VAL A 27 -9.284 7.016 -1.348 1.00 0.00 N ATOM 329 CA VAL A 27 -9.210 5.598 -1.038 1.00 0.00 C ATOM 330 C VAL A 27 -7.856 5.025 -1.438 1.00 0.00 C ATOM 331 O VAL A 27 -7.330 4.138 -0.771 1.00 0.00 O ATOM 332 CB VAL A 27 -10.335 4.787 -1.731 1.00 0.00 C ATOM 333 CG1 VAL A 27 -11.691 5.107 -1.118 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.357 5.047 -3.231 1.00 0.00 C ATOM 0 H VAL A 27 -8.927 7.265 -2.270 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.341 5.509 0.040 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.125 3.729 -1.572 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -12.464 4.526 -1.621 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.680 4.855 -0.058 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.902 6.170 -1.236 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.156 4.465 -3.690 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.530 6.108 -3.414 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.401 4.755 -3.665 1.00 0.00 H new ATOM 344 N ALA A 28 -7.300 5.541 -2.530 1.00 0.00 N ATOM 345 CA ALA A 28 -6.007 5.082 -3.025 1.00 0.00 C ATOM 346 C ALA A 28 -4.876 5.559 -2.129 1.00 0.00 C ATOM 347 O ALA A 28 -4.971 6.625 -1.523 1.00 0.00 O ATOM 348 CB ALA A 28 -5.784 5.569 -4.448 1.00 0.00 C ATOM 0 H ALA A 28 -7.726 6.279 -3.090 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.012 3.992 -3.017 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.815 5.219 -4.805 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.571 5.179 -5.094 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.806 6.659 -4.467 1.00 0.00 H new ATOM 354 N GLY A 29 -3.811 4.773 -2.055 1.00 0.00 N ATOM 355 CA GLY A 29 -2.671 5.133 -1.238 1.00 0.00 C ATOM 356 C GLY A 29 -1.442 4.320 -1.586 1.00 0.00 C ATOM 357 O GLY A 29 -1.390 3.689 -2.644 1.00 0.00 O ATOM 0 H GLY A 29 -3.717 3.886 -2.550 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.453 6.193 -1.368 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.918 4.985 -0.187 1.00 0.00 H new ATOM 361 N VAL A 30 -0.462 4.328 -0.694 1.00 0.00 N ATOM 362 CA VAL A 30 0.778 3.584 -0.891 1.00 0.00 C ATOM 363 C VAL A 30 1.357 3.139 0.443 1.00 0.00 C ATOM 364 O VAL A 30 1.129 3.771 1.478 1.00 0.00 O ATOM 365 CB VAL A 30 1.866 4.396 -1.637 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.496 4.620 -3.096 1.00 0.00 C ATOM 367 CG2 VAL A 30 2.126 5.725 -0.940 1.00 0.00 C ATOM 0 H VAL A 30 -0.501 4.847 0.183 1.00 0.00 H new ATOM 0 HA VAL A 30 0.508 2.725 -1.506 1.00 0.00 H new ATOM 0 HB VAL A 30 2.784 3.809 -1.614 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.283 5.193 -3.587 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.383 3.657 -3.595 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.557 5.170 -3.153 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.894 6.276 -1.483 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.207 6.310 -0.917 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.464 5.541 0.080 1.00 0.00 H new ATOM 377 N CYS A 31 2.107 2.052 0.409 1.00 0.00 N ATOM 378 CA CYS A 31 2.730 1.516 1.593 1.00 0.00 C ATOM 379 C CYS A 31 3.848 2.421 2.071 1.00 0.00 C ATOM 380 O CYS A 31 4.563 3.019 1.273 1.00 0.00 O ATOM 381 CB CYS A 31 3.284 0.136 1.300 1.00 0.00 C ATOM 382 SG CYS A 31 2.009 -1.108 0.957 1.00 0.00 S ATOM 0 H CYS A 31 2.297 1.521 -0.441 1.00 0.00 H new ATOM 0 HA CYS A 31 1.977 1.450 2.378 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.956 0.199 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.881 -0.194 2.151 1.00 0.00 H new ATOM 387 N VAL A 32 3.991 2.531 3.374 1.00 0.00 N ATOM 388 CA VAL A 32 5.017 3.372 3.961 1.00 0.00 C ATOM 389 C VAL A 32 5.715 2.637 5.095 1.00 0.00 C ATOM 390 O VAL A 32 5.094 1.814 5.771 1.00 0.00 O ATOM 391 CB VAL A 32 4.409 4.668 4.510 1.00 0.00 C ATOM 392 CG1 VAL A 32 5.483 5.580 5.079 1.00 0.00 C ATOM 393 CG2 VAL A 32 3.589 5.387 3.451 1.00 0.00 C ATOM 0 H VAL A 32 3.406 2.045 4.053 1.00 0.00 H new ATOM 0 HA VAL A 32 5.737 3.615 3.180 1.00 0.00 H new ATOM 0 HB VAL A 32 3.735 4.396 5.323 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.022 6.491 5.461 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.002 5.069 5.890 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.196 5.835 4.295 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.172 6.302 3.873 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.228 5.636 2.604 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.779 4.739 3.116 1.00 0.00 H new