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 Single : A 5 LYS NZ :NH3+ 162:sc= 0.169 (180deg=-0.247!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -2.15 X(o=-2.1,f=-2.1) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 8.430 -3.027 1.205 1.00 0.00 N ATOM 9 CA CYS A 2 7.021 -2.725 1.392 1.00 0.00 C ATOM 10 C CYS A 2 6.732 -1.261 1.082 1.00 0.00 C ATOM 11 O CYS A 2 5.744 -0.942 0.423 1.00 0.00 O ATOM 12 CB CYS A 2 6.581 -3.073 2.818 1.00 0.00 C ATOM 13 SG CYS A 2 7.689 -2.452 4.126 1.00 0.00 S ATOM 0 HA CYS A 2 6.447 -3.337 0.696 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.582 -2.670 2.985 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.507 -4.157 2.907 1.00 0.00 H new ATOM 18 N ALA A 3 7.596 -0.375 1.563 1.00 0.00 N ATOM 19 CA ALA A 3 7.435 1.058 1.343 1.00 0.00 C ATOM 20 C ALA A 3 7.451 1.397 -0.144 1.00 0.00 C ATOM 21 O ALA A 3 8.314 0.930 -0.887 1.00 0.00 O ATOM 22 CB ALA A 3 8.523 1.829 2.075 1.00 0.00 C ATOM 0 H ALA A 3 8.419 -0.625 2.111 1.00 0.00 H new ATOM 0 HA ALA A 3 6.464 1.352 1.741 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.391 2.897 1.902 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.458 1.623 3.144 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.500 1.520 1.704 1.00 0.00 H new ATOM 28 N GLY A 4 6.490 2.208 -0.569 1.00 0.00 N ATOM 29 CA GLY A 4 6.405 2.595 -1.965 1.00 0.00 C ATOM 30 C GLY A 4 5.291 1.874 -2.694 1.00 0.00 C ATOM 31 O GLY A 4 4.820 2.334 -3.734 1.00 0.00 O ATOM 0 H GLY A 4 5.766 2.606 0.030 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.244 3.671 -2.032 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.354 2.384 -2.457 1.00 0.00 H new ATOM 35 N LYS A 5 4.874 0.740 -2.145 1.00 0.00 N ATOM 36 CA LYS A 5 3.807 -0.061 -2.736 1.00 0.00 C ATOM 37 C LYS A 5 2.501 0.705 -2.811 1.00 0.00 C ATOM 38 O LYS A 5 2.173 1.469 -1.917 1.00 0.00 O ATOM 39 CB LYS A 5 3.589 -1.330 -1.924 1.00 0.00 C ATOM 40 CG LYS A 5 4.325 -2.523 -2.475 1.00 0.00 C ATOM 41 CD LYS A 5 4.212 -3.726 -1.553 1.00 0.00 C ATOM 42 CE LYS A 5 4.954 -4.932 -2.108 1.00 0.00 C ATOM 43 NZ LYS A 5 4.824 -6.120 -1.224 1.00 0.00 N ATOM 0 H LYS A 5 5.261 0.351 -1.285 1.00 0.00 H new ATOM 0 HA LYS A 5 4.119 -0.313 -3.750 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.910 -1.156 -0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.523 -1.553 -1.891 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.924 -2.777 -3.456 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.376 -2.270 -2.616 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.613 -3.472 -0.572 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.161 -3.979 -1.412 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.566 -5.172 -3.098 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.008 -4.684 -2.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.068 -6.978 -1.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.468 -6.022 -0.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.845 -6.192 -0.881 1.00 0.00 H new ATOM 57 N SER A 6 1.749 0.473 -3.868 1.00 0.00 N ATOM 58 CA SER A 6 0.461 1.123 -4.032 1.00 0.00 C ATOM 59 C SER A 6 -0.612 0.272 -3.362 1.00 0.00 C ATOM 60 O SER A 6 -0.463 -0.946 -3.262 1.00 0.00 O ATOM 61 CB SER A 6 0.134 1.329 -5.511 1.00 0.00 C ATOM 62 OG SER A 6 -0.892 2.293 -5.681 1.00 0.00 O ATOM 0 H SER A 6 2.005 -0.159 -4.626 1.00 0.00 H new ATOM 0 HA SER A 6 0.496 2.106 -3.563 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.030 1.650 -6.043 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.177 0.382 -5.953 1.00 0.00 H new ATOM 0 HG SER A 6 -1.080 2.406 -6.636 1.00 0.00 H new ATOM 68 N CYS A 7 -1.669 0.913 -2.895 1.00 0.00 N ATOM 69 CA CYS A 7 -2.751 0.218 -2.219 1.00 0.00 C ATOM 70 C CYS A 7 -3.961 1.138 -2.075 1.00 0.00 C ATOM 71 O CYS A 7 -4.016 2.198 -2.704 1.00 0.00 O ATOM 72 CB CYS A 7 -2.275 -0.240 -0.839 1.00 0.00 C ATOM 73 SG CYS A 7 -1.916 1.117 0.328 1.00 0.00 S ATOM 0 H CYS A 7 -1.802 1.921 -2.972 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.044 -0.650 -2.809 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.037 -0.886 -0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.376 -0.844 -0.961 1.00 0.00 H new ATOM 78 N ASN A 8 -4.919 0.747 -1.237 1.00 0.00 N ATOM 79 CA ASN A 8 -6.106 1.554 -1.002 1.00 0.00 C ATOM 80 C ASN A 8 -6.713 1.276 0.362 1.00 0.00 C ATOM 81 O ASN A 8 -6.550 0.194 0.929 1.00 0.00 O ATOM 82 CB ASN A 8 -7.176 1.390 -2.091 1.00 0.00 C ATOM 83 CG ASN A 8 -7.366 -0.022 -2.616 1.00 0.00 C ATOM 84 OD1 ASN A 8 -7.913 -0.206 -3.700 1.00 0.00 O ATOM 85 ND2 ASN A 8 -6.982 -1.020 -1.844 1.00 0.00 N ATOM 0 H ASN A 8 -4.893 -0.126 -0.710 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.763 2.588 -1.036 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.129 1.743 -1.695 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.919 2.038 -2.929 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.136 -1.983 -2.141 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.530 -0.828 -0.950 1.00 0.00 H new ATOM 92 N ILE A 9 -7.397 2.291 0.870 1.00 0.00 N ATOM 93 CA ILE A 9 -8.050 2.273 2.179 1.00 0.00 C ATOM 94 C ILE A 9 -9.084 1.151 2.321 1.00 0.00 C ATOM 95 O ILE A 9 -9.563 0.876 3.419 1.00 0.00 O ATOM 96 CB ILE A 9 -8.732 3.637 2.431 1.00 0.00 C ATOM 97 CG1 ILE A 9 -8.937 3.879 3.929 1.00 0.00 C ATOM 98 CG2 ILE A 9 -10.061 3.728 1.691 1.00 0.00 C ATOM 99 CD1 ILE A 9 -7.649 3.900 4.725 1.00 0.00 C ATOM 0 H ILE A 9 -7.519 3.174 0.374 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.273 2.084 2.920 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.072 4.414 2.046 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.454 4.828 4.067 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.587 3.101 4.328 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -10.520 4.697 1.885 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.890 3.616 0.620 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.725 2.936 2.037 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.874 4.076 5.777 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.140 2.942 4.618 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.005 4.697 4.353 1.00 0.00 H new ATOM 111 N LEU A 10 -9.426 0.517 1.207 1.00 0.00 N ATOM 112 CA LEU A 10 -10.403 -0.563 1.196 1.00 0.00 C ATOM 113 C LEU A 10 -9.980 -1.724 2.099 1.00 0.00 C ATOM 114 O LEU A 10 -10.812 -2.523 2.519 1.00 0.00 O ATOM 115 CB LEU A 10 -10.607 -1.048 -0.236 1.00 0.00 C ATOM 116 CG LEU A 10 -11.074 0.037 -1.207 1.00 0.00 C ATOM 117 CD1 LEU A 10 -11.042 -0.479 -2.636 1.00 0.00 C ATOM 118 CD2 LEU A 10 -12.473 0.512 -0.844 1.00 0.00 C ATOM 0 H LEU A 10 -9.036 0.736 0.290 1.00 0.00 H new ATOM 0 HA LEU A 10 -11.343 -0.176 1.590 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.670 -1.468 -0.602 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.339 -1.856 -0.233 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.392 0.884 -1.130 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.377 0.306 -3.314 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.024 -0.771 -2.895 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -11.701 -1.342 -2.726 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.789 1.284 -1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.166 -0.328 -0.892 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.468 0.921 0.167 1.00 0.00 H new ATOM 130 N GLY A 11 -8.687 -1.807 2.400 1.00 0.00 N ATOM 131 CA GLY A 11 -8.193 -2.869 3.260 1.00 0.00 C ATOM 132 C GLY A 11 -7.839 -4.123 2.491 1.00 0.00 C ATOM 133 O GLY A 11 -7.087 -4.964 2.977 1.00 0.00 O ATOM 0 H GLY A 11 -7.974 -1.160 2.065 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.313 -2.516 3.798 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.949 -3.107 4.008 1.00 0.00 H new ATOM 137 N SER A 12 -8.387 -4.241 1.291 1.00 0.00 N ATOM 138 CA SER A 12 -8.146 -5.386 0.428 1.00 0.00 C ATOM 139 C SER A 12 -6.693 -5.420 -0.018 1.00 0.00 C ATOM 140 O SER A 12 -6.149 -6.481 -0.321 1.00 0.00 O ATOM 141 CB SER A 12 -9.064 -5.310 -0.792 1.00 0.00 C ATOM 142 OG SER A 12 -10.400 -5.029 -0.404 1.00 0.00 O ATOM 0 H SER A 12 -9.013 -3.544 0.888 1.00 0.00 H new ATOM 0 HA SER A 12 -8.358 -6.298 0.985 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.708 -4.536 -1.472 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.030 -6.253 -1.337 1.00 0.00 H new ATOM 0 HG SER A 12 -10.969 -4.983 -1.200 1.00 0.00 H new ATOM 148 N ASP A 13 -6.076 -4.244 -0.060 1.00 0.00 N ATOM 149 CA ASP A 13 -4.691 -4.119 -0.482 1.00 0.00 C ATOM 150 C ASP A 13 -3.815 -3.555 0.636 1.00 0.00 C ATOM 151 O ASP A 13 -3.315 -2.447 0.525 1.00 0.00 O ATOM 152 CB ASP A 13 -4.610 -3.209 -1.712 1.00 0.00 C ATOM 153 CG ASP A 13 -5.372 -3.775 -2.892 1.00 0.00 C ATOM 154 OD1 ASP A 13 -4.859 -4.703 -3.547 1.00 0.00 O ATOM 155 OD2 ASP A 13 -6.508 -3.309 -3.136 1.00 0.00 O ATOM 0 H ASP A 13 -6.518 -3.361 0.195 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.320 -5.113 -0.731 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.009 -2.226 -1.462 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.565 -3.068 -1.990 1.00 0.00 H new ATOM 160 N PRO A 14 -3.626 -4.292 1.743 1.00 0.00 N ATOM 161 CA PRO A 14 -2.793 -3.830 2.858 1.00 0.00 C ATOM 162 C PRO A 14 -1.301 -3.810 2.487 1.00 0.00 C ATOM 163 O PRO A 14 -0.945 -3.535 1.344 1.00 0.00 O ATOM 164 CB PRO A 14 -3.083 -4.853 3.959 1.00 0.00 C ATOM 165 CG PRO A 14 -3.489 -6.081 3.233 1.00 0.00 C ATOM 166 CD PRO A 14 -4.210 -5.614 2.002 1.00 0.00 C ATOM 0 HA PRO A 14 -3.018 -2.806 3.156 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.203 -5.031 4.577 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.874 -4.506 4.624 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.620 -6.685 2.971 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.135 -6.704 3.851 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.054 -6.293 1.164 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.286 -5.552 2.166 1.00 0.00 H new ATOM 174 N CYS A 15 -0.421 -4.087 3.442 1.00 0.00 N ATOM 175 CA CYS A 15 1.006 -4.064 3.162 1.00 0.00 C ATOM 176 C CYS A 15 1.745 -5.156 3.917 1.00 0.00 C ATOM 177 O CYS A 15 1.209 -5.749 4.857 1.00 0.00 O ATOM 178 CB CYS A 15 1.581 -2.704 3.543 1.00 0.00 C ATOM 179 SG CYS A 15 0.807 -1.310 2.675 1.00 0.00 S ATOM 0 H CYS A 15 -0.667 -4.327 4.403 1.00 0.00 H new ATOM 0 HA CYS A 15 1.140 -4.243 2.095 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.466 -2.560 4.617 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.651 -2.701 3.334 1.00 0.00 H new ATOM 184 N ASP A 16 2.980 -5.400 3.492 1.00 0.00 N ATOM 185 CA ASP A 16 3.841 -6.405 4.105 1.00 0.00 C ATOM 186 C ASP A 16 4.120 -6.027 5.554 1.00 0.00 C ATOM 187 O ASP A 16 4.067 -4.846 5.907 1.00 0.00 O ATOM 188 CB ASP A 16 5.169 -6.505 3.346 1.00 0.00 C ATOM 189 CG ASP A 16 4.997 -6.464 1.841 1.00 0.00 C ATOM 190 OD1 ASP A 16 4.455 -7.424 1.260 1.00 0.00 O ATOM 191 OD2 ASP A 16 5.388 -5.449 1.227 1.00 0.00 O ATOM 0 H ASP A 16 3.413 -4.906 2.712 1.00 0.00 H new ATOM 0 HA ASP A 16 3.333 -7.369 4.065 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.819 -5.686 3.654 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.670 -7.432 3.623 1.00 0.00 H new ATOM 196 N ALA A 17 4.415 -7.025 6.381 1.00 0.00 N ATOM 197 CA ALA A 17 4.700 -6.800 7.795 1.00 0.00 C ATOM 198 C ALA A 17 5.740 -5.697 7.980 1.00 0.00 C ATOM 199 O ALA A 17 6.831 -5.754 7.414 1.00 0.00 O ATOM 200 CB ALA A 17 5.173 -8.090 8.450 1.00 0.00 C ATOM 0 H ALA A 17 4.463 -8.003 6.095 1.00 0.00 H new ATOM 0 HA ALA A 17 3.778 -6.477 8.278 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.382 -7.907 9.504 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.396 -8.850 8.360 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.080 -8.438 7.955 1.00 0.00 H new ATOM 206 N GLY A 18 5.378 -4.688 8.760 1.00 0.00 N ATOM 207 CA GLY A 18 6.268 -3.568 8.994 1.00 0.00 C ATOM 208 C GLY A 18 5.725 -2.296 8.379 1.00 0.00 C ATOM 209 O GLY A 18 5.807 -1.222 8.971 1.00 0.00 O ATOM 0 H GLY A 18 4.479 -4.625 9.237 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.404 -3.427 10.066 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.250 -3.787 8.574 1.00 0.00 H new ATOM 213 N CYS A 19 5.151 -2.428 7.195 1.00 0.00 N ATOM 214 CA CYS A 19 4.571 -1.297 6.490 1.00 0.00 C ATOM 215 C CYS A 19 3.049 -1.353 6.547 1.00 0.00 C ATOM 216 O CYS A 19 2.459 -2.432 6.575 1.00 0.00 O ATOM 217 CB CYS A 19 5.034 -1.276 5.032 1.00 0.00 C ATOM 218 SG CYS A 19 6.769 -0.768 4.790 1.00 0.00 S ATOM 0 H CYS A 19 5.074 -3.315 6.698 1.00 0.00 H new ATOM 0 HA CYS A 19 4.909 -0.384 6.981 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.898 -2.271 4.608 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.390 -0.599 4.470 1.00 0.00 H new ATOM 223 N PHE A 20 2.415 -0.192 6.550 1.00 0.00 N ATOM 224 CA PHE A 20 0.964 -0.122 6.588 1.00 0.00 C ATOM 225 C PHE A 20 0.444 0.678 5.400 1.00 0.00 C ATOM 226 O PHE A 20 1.111 1.602 4.927 1.00 0.00 O ATOM 227 CB PHE A 20 0.473 0.470 7.920 1.00 0.00 C ATOM 228 CG PHE A 20 1.127 1.768 8.318 1.00 0.00 C ATOM 229 CD1 PHE A 20 0.820 2.952 7.666 1.00 0.00 C ATOM 230 CD2 PHE A 20 2.050 1.799 9.351 1.00 0.00 C ATOM 231 CE1 PHE A 20 1.420 4.139 8.037 1.00 0.00 C ATOM 232 CE2 PHE A 20 2.654 2.984 9.725 1.00 0.00 C ATOM 233 CZ PHE A 20 2.339 4.155 9.068 1.00 0.00 C ATOM 0 H PHE A 20 2.882 0.714 6.527 1.00 0.00 H new ATOM 0 HA PHE A 20 0.567 -1.135 6.517 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.604 0.627 7.856 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.641 -0.262 8.710 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.103 2.946 6.858 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.300 0.886 9.870 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.171 5.055 7.521 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.372 2.993 10.531 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.810 5.082 9.359 1.00 0.00 H new ATOM 243 N CYS A 21 -0.730 0.301 4.907 1.00 0.00 N ATOM 244 CA CYS A 21 -1.328 0.976 3.764 1.00 0.00 C ATOM 245 C CYS A 21 -1.859 2.343 4.184 1.00 0.00 C ATOM 246 O CYS A 21 -2.844 2.437 4.919 1.00 0.00 O ATOM 247 CB CYS A 21 -2.454 0.116 3.162 1.00 0.00 C ATOM 248 SG CYS A 21 -3.334 0.908 1.771 1.00 0.00 S ATOM 0 H CYS A 21 -1.286 -0.468 5.281 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.564 1.120 3.000 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.032 -0.829 2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.174 -0.121 3.945 1.00 0.00 H new ATOM 253 N LEU A 22 -1.195 3.397 3.731 1.00 0.00 N ATOM 254 CA LEU A 22 -1.594 4.752 4.070 1.00 0.00 C ATOM 255 C LEU A 22 -2.267 5.426 2.880 1.00 0.00 C ATOM 256 O LEU A 22 -1.689 5.498 1.796 1.00 0.00 O ATOM 257 CB LEU A 22 -0.373 5.564 4.505 1.00 0.00 C ATOM 258 CG LEU A 22 -0.679 6.954 5.064 1.00 0.00 C ATOM 259 CD1 LEU A 22 -1.408 6.843 6.393 1.00 0.00 C ATOM 260 CD2 LEU A 22 0.603 7.756 5.220 1.00 0.00 C ATOM 0 H LEU A 22 -0.376 3.337 3.126 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.307 4.707 4.894 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.169 4.997 5.262 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.294 5.673 3.650 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.327 7.477 4.361 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.618 7.841 6.777 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.345 6.304 6.250 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.784 6.304 7.106 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.369 8.743 5.619 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.275 7.238 5.904 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.086 7.863 4.249 1.00 0.00 H new ATOM 272 N PRO A 23 -3.496 5.931 3.066 1.00 0.00 N ATOM 273 CA PRO A 23 -4.243 6.604 1.999 1.00 0.00 C ATOM 274 C PRO A 23 -3.566 7.896 1.543 1.00 0.00 C ATOM 275 O PRO A 23 -3.188 8.737 2.357 1.00 0.00 O ATOM 276 CB PRO A 23 -5.601 6.905 2.639 1.00 0.00 C ATOM 277 CG PRO A 23 -5.348 6.889 4.107 1.00 0.00 C ATOM 278 CD PRO A 23 -4.254 5.885 4.326 1.00 0.00 C ATOM 0 HA PRO A 23 -4.312 5.987 1.103 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.984 7.873 2.315 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.344 6.158 2.358 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.050 7.875 4.463 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.248 6.611 4.655 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.631 6.149 5.180 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.654 4.890 4.519 1.00 0.00 H new ATOM 286 N VAL A 24 -3.424 8.041 0.234 1.00 0.00 N ATOM 287 CA VAL A 24 -2.804 9.220 -0.351 1.00 0.00 C ATOM 288 C VAL A 24 -3.877 10.146 -0.920 1.00 0.00 C ATOM 289 O VAL A 24 -3.651 11.337 -1.123 1.00 0.00 O ATOM 290 CB VAL A 24 -1.792 8.834 -1.460 1.00 0.00 C ATOM 291 CG1 VAL A 24 -2.497 8.402 -2.740 1.00 0.00 C ATOM 292 CG2 VAL A 24 -0.824 9.976 -1.732 1.00 0.00 C ATOM 0 H VAL A 24 -3.733 7.349 -0.449 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.258 9.740 0.436 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.220 7.980 -1.098 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.754 8.139 -3.493 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.127 7.537 -2.534 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.115 9.221 -3.109 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.124 9.681 -2.514 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.381 10.855 -2.056 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.273 10.211 -0.821 1.00 0.00 H new ATOM 302 N GLY A 25 -5.048 9.576 -1.176 1.00 0.00 N ATOM 303 CA GLY A 25 -6.143 10.346 -1.721 1.00 0.00 C ATOM 304 C GLY A 25 -7.466 10.013 -1.066 1.00 0.00 C ATOM 305 O GLY A 25 -7.553 9.917 0.155 1.00 0.00 O ATOM 0 H GLY A 25 -5.257 8.591 -1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.935 11.408 -1.594 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.215 10.162 -2.793 1.00 0.00 H new ATOM 309 N ILE A 26 -8.498 9.834 -1.881 1.00 0.00 N ATOM 310 CA ILE A 26 -9.829 9.513 -1.375 1.00 0.00 C ATOM 311 C ILE A 26 -9.925 8.048 -0.985 1.00 0.00 C ATOM 312 O ILE A 26 -10.608 7.684 -0.032 1.00 0.00 O ATOM 313 CB ILE A 26 -10.926 9.840 -2.408 1.00 0.00 C ATOM 314 CG1 ILE A 26 -10.587 9.236 -3.777 1.00 0.00 C ATOM 315 CG2 ILE A 26 -11.108 11.345 -2.514 1.00 0.00 C ATOM 316 CD1 ILE A 26 -11.669 9.432 -4.818 1.00 0.00 C ATOM 0 H ILE A 26 -8.440 9.906 -2.897 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.988 10.132 -0.492 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.863 9.397 -2.071 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.661 9.682 -4.141 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.401 8.169 -3.657 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -11.885 11.567 -3.246 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -11.399 11.746 -1.543 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.171 11.804 -2.829 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -11.356 8.978 -5.758 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -12.591 8.962 -4.477 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -11.840 10.498 -4.969 1.00 0.00 H new ATOM 328 N VAL A 27 -9.232 7.214 -1.735 1.00 0.00 N ATOM 329 CA VAL A 27 -9.227 5.788 -1.483 1.00 0.00 C ATOM 330 C VAL A 27 -7.849 5.205 -1.763 1.00 0.00 C ATOM 331 O VAL A 27 -7.385 4.319 -1.051 1.00 0.00 O ATOM 332 CB VAL A 27 -10.301 5.053 -2.329 1.00 0.00 C ATOM 333 CG1 VAL A 27 -10.123 5.329 -3.817 1.00 0.00 C ATOM 334 CG2 VAL A 27 -10.278 3.556 -2.057 1.00 0.00 C ATOM 0 H VAL A 27 -8.661 7.503 -2.529 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.471 5.639 -0.431 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.274 5.442 -2.030 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.891 4.799 -4.380 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.211 6.400 -4.002 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.139 4.986 -4.135 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.040 3.065 -2.662 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.297 3.155 -2.312 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.480 3.375 -1.001 1.00 0.00 H new ATOM 344 N ALA A 28 -7.194 5.719 -2.800 1.00 0.00 N ATOM 345 CA ALA A 28 -5.865 5.253 -3.177 1.00 0.00 C ATOM 346 C ALA A 28 -4.837 5.630 -2.122 1.00 0.00 C ATOM 347 O ALA A 28 -4.976 6.654 -1.453 1.00 0.00 O ATOM 348 CB ALA A 28 -5.464 5.829 -4.525 1.00 0.00 C ATOM 0 H ALA A 28 -7.564 6.460 -3.395 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.898 4.166 -3.252 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.469 5.472 -4.792 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.179 5.512 -5.284 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.455 6.917 -4.467 1.00 0.00 H new ATOM 354 N GLY A 29 -3.815 4.803 -1.982 1.00 0.00 N ATOM 355 CA GLY A 29 -2.774 5.061 -1.014 1.00 0.00 C ATOM 356 C GLY A 29 -1.490 4.337 -1.354 1.00 0.00 C ATOM 357 O GLY A 29 -1.357 3.784 -2.451 1.00 0.00 O ATOM 0 H GLY A 29 -3.688 3.950 -2.527 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.583 6.133 -0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.114 4.752 -0.026 1.00 0.00 H new ATOM 361 N VAL A 30 -0.552 4.336 -0.417 1.00 0.00 N ATOM 362 CA VAL A 30 0.734 3.676 -0.603 1.00 0.00 C ATOM 363 C VAL A 30 1.255 3.115 0.710 1.00 0.00 C ATOM 364 O VAL A 30 0.965 3.641 1.787 1.00 0.00 O ATOM 365 CB VAL A 30 1.818 4.617 -1.178 1.00 0.00 C ATOM 366 CG1 VAL A 30 1.596 4.879 -2.661 1.00 0.00 C ATOM 367 CG2 VAL A 30 1.867 5.927 -0.404 1.00 0.00 C ATOM 0 H VAL A 30 -0.660 4.790 0.490 1.00 0.00 H new ATOM 0 HA VAL A 30 0.547 2.876 -1.319 1.00 0.00 H new ATOM 0 HB VAL A 30 2.780 4.116 -1.067 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.375 5.544 -3.034 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.632 3.936 -3.206 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.621 5.345 -2.806 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.637 6.571 -0.828 1.00 0.00 H new ATOM 0 HG22 VAL A 30 0.900 6.425 -0.471 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.099 5.723 0.641 1.00 0.00 H new ATOM 377 N CYS A 31 2.027 2.049 0.609 1.00 0.00 N ATOM 378 CA CYS A 31 2.605 1.413 1.770 1.00 0.00 C ATOM 379 C CYS A 31 3.732 2.248 2.355 1.00 0.00 C ATOM 380 O CYS A 31 4.692 2.585 1.659 1.00 0.00 O ATOM 381 CB CYS A 31 3.148 0.054 1.387 1.00 0.00 C ATOM 382 SG CYS A 31 1.871 -1.164 0.962 1.00 0.00 S ATOM 0 H CYS A 31 2.268 1.604 -0.277 1.00 0.00 H new ATOM 0 HA CYS A 31 1.822 1.311 2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.821 0.170 0.537 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.743 -0.333 2.214 1.00 0.00 H new ATOM 387 N VAL A 32 3.621 2.570 3.631 1.00 0.00 N ATOM 388 CA VAL A 32 4.646 3.351 4.302 1.00 0.00 C ATOM 389 C VAL A 32 4.930 2.789 5.690 1.00 0.00 C ATOM 390 O VAL A 32 4.232 1.879 6.145 1.00 0.00 O ATOM 391 CB VAL A 32 4.238 4.831 4.402 1.00 0.00 C ATOM 392 CG1 VAL A 32 3.077 5.018 5.359 1.00 0.00 C ATOM 393 CG2 VAL A 32 5.424 5.694 4.805 1.00 0.00 C ATOM 0 H VAL A 32 2.834 2.304 4.223 1.00 0.00 H new ATOM 0 HA VAL A 32 5.556 3.286 3.706 1.00 0.00 H new ATOM 0 HB VAL A 32 3.906 5.153 3.415 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.812 6.074 5.408 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.219 4.445 5.007 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.364 4.670 6.351 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.111 6.736 4.869 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.799 5.367 5.775 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.214 5.598 4.060 1.00 0.00 H new