USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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 1 GLY N :NH3+ -123:sc= 2.28 (180deg=-2.05!) USER MOD Single : A 5 LYS NZ :NH3+ -166:sc= -0.0458 (180deg=-0.303) USER MOD Single : A 8 ASN : amide:sc=-0.00597 X(o=-0.006,f=-0.46) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.091 0.147 1.856 1.00 0.00 N ATOM 2 CA GLY A 1 11.839 -0.098 0.600 1.00 0.00 C ATOM 3 C GLY A 1 11.527 -1.458 0.026 1.00 0.00 C ATOM 4 O GLY A 1 12.429 -2.202 -0.349 1.00 0.00 O ATOM 0 H1 GLY A 1 10.521 1.011 1.758 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.465 -0.660 2.050 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.762 0.262 2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.589 0.672 -0.130 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.909 -0.020 0.792 1.00 0.00 H new ATOM 10 N CYS A 2 10.246 -1.787 -0.031 1.00 0.00 N ATOM 11 CA CYS A 2 9.806 -3.072 -0.547 1.00 0.00 C ATOM 12 C CYS A 2 8.875 -2.862 -1.737 1.00 0.00 C ATOM 13 O CYS A 2 7.930 -3.623 -1.961 1.00 0.00 O ATOM 14 CB CYS A 2 9.090 -3.847 0.558 1.00 0.00 C ATOM 15 SG CYS A 2 9.979 -3.872 2.156 1.00 0.00 S ATOM 0 H CYS A 2 9.489 -1.177 0.276 1.00 0.00 H new ATOM 0 HA CYS A 2 10.671 -3.646 -0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.103 -3.410 0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.936 -4.873 0.225 1.00 0.00 H new ATOM 20 N ALA A 3 9.154 -1.814 -2.494 1.00 0.00 N ATOM 21 CA ALA A 3 8.359 -1.470 -3.662 1.00 0.00 C ATOM 22 C ALA A 3 8.727 -2.334 -4.859 1.00 0.00 C ATOM 23 O ALA A 3 9.570 -1.961 -5.671 1.00 0.00 O ATOM 24 CB ALA A 3 8.526 -0.004 -4.008 1.00 0.00 C ATOM 0 H ALA A 3 9.934 -1.180 -2.318 1.00 0.00 H new ATOM 0 HA ALA A 3 7.314 -1.659 -3.416 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.923 0.234 -4.885 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.200 0.608 -3.167 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.575 0.202 -4.222 1.00 0.00 H new ATOM 30 N GLY A 4 8.089 -3.487 -4.956 1.00 0.00 N ATOM 31 CA GLY A 4 8.353 -4.392 -6.059 1.00 0.00 C ATOM 32 C GLY A 4 7.849 -3.837 -7.377 1.00 0.00 C ATOM 33 O GLY A 4 8.588 -3.781 -8.359 1.00 0.00 O ATOM 0 H GLY A 4 7.390 -3.816 -4.290 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.425 -4.577 -6.129 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.876 -5.352 -5.863 1.00 0.00 H new ATOM 37 N LYS A 5 6.587 -3.409 -7.381 1.00 0.00 N ATOM 38 CA LYS A 5 5.949 -2.828 -8.564 1.00 0.00 C ATOM 39 C LYS A 5 4.753 -1.985 -8.144 1.00 0.00 C ATOM 40 O LYS A 5 4.651 -0.812 -8.496 1.00 0.00 O ATOM 41 CB LYS A 5 5.479 -3.914 -9.548 1.00 0.00 C ATOM 42 CG LYS A 5 6.601 -4.587 -10.321 1.00 0.00 C ATOM 43 CD LYS A 5 6.071 -5.556 -11.363 1.00 0.00 C ATOM 44 CE LYS A 5 7.208 -6.257 -12.091 1.00 0.00 C ATOM 45 NZ LYS A 5 8.164 -5.286 -12.693 1.00 0.00 N ATOM 0 H LYS A 5 5.977 -3.455 -6.565 1.00 0.00 H new ATOM 0 HA LYS A 5 6.690 -2.207 -9.067 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.928 -4.675 -8.995 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.782 -3.468 -10.257 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.211 -3.827 -10.809 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.251 -5.120 -9.627 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.432 -6.297 -10.883 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.452 -5.019 -12.082 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.740 -6.906 -11.395 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.799 -6.896 -12.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.780 -5.780 -13.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.635 -4.539 -13.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.745 -4.860 -11.943 1.00 0.00 H new ATOM 59 N ALA A 6 3.855 -2.598 -7.382 1.00 0.00 N ATOM 60 CA ALA A 6 2.656 -1.929 -6.897 1.00 0.00 C ATOM 61 C ALA A 6 2.022 -2.758 -5.791 1.00 0.00 C ATOM 62 O ALA A 6 2.446 -3.887 -5.541 1.00 0.00 O ATOM 63 CB ALA A 6 1.664 -1.711 -8.032 1.00 0.00 C ATOM 0 H ALA A 6 3.938 -3.570 -7.084 1.00 0.00 H new ATOM 0 HA ALA A 6 2.933 -0.953 -6.499 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.776 -1.210 -7.648 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.124 -1.093 -8.803 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.382 -2.674 -8.458 1.00 0.00 H new ATOM 69 N CYS A 7 1.018 -2.203 -5.132 1.00 0.00 N ATOM 70 CA CYS A 7 0.334 -2.905 -4.056 1.00 0.00 C ATOM 71 C CYS A 7 -1.106 -2.421 -3.952 1.00 0.00 C ATOM 72 O CYS A 7 -1.380 -1.242 -4.157 1.00 0.00 O ATOM 73 CB CYS A 7 1.061 -2.693 -2.725 1.00 0.00 C ATOM 74 SG CYS A 7 0.408 -3.701 -1.356 1.00 0.00 S ATOM 0 H CYS A 7 0.658 -1.268 -5.323 1.00 0.00 H new ATOM 0 HA CYS A 7 0.335 -3.971 -4.281 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.118 -2.922 -2.860 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.996 -1.640 -2.451 1.00 0.00 H new ATOM 79 N ASN A 8 -2.022 -3.323 -3.636 1.00 0.00 N ATOM 80 CA ASN A 8 -3.424 -2.962 -3.506 1.00 0.00 C ATOM 81 C ASN A 8 -3.950 -3.363 -2.139 1.00 0.00 C ATOM 82 O ASN A 8 -3.812 -4.520 -1.727 1.00 0.00 O ATOM 83 CB ASN A 8 -4.267 -3.628 -4.600 1.00 0.00 C ATOM 84 CG ASN A 8 -4.194 -2.903 -5.932 1.00 0.00 C ATOM 85 OD1 ASN A 8 -3.121 -2.716 -6.498 1.00 0.00 O ATOM 86 ND2 ASN A 8 -5.346 -2.497 -6.448 1.00 0.00 N ATOM 0 H ASN A 8 -1.820 -4.308 -3.465 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.502 -1.880 -3.617 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.931 -4.656 -4.734 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.306 -3.672 -4.274 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.360 -2.011 -7.345 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.218 -2.671 -5.948 1.00 0.00 H new ATOM 93 N LEU A 9 -4.558 -2.407 -1.448 1.00 0.00 N ATOM 94 CA LEU A 9 -5.124 -2.635 -0.123 1.00 0.00 C ATOM 95 C LEU A 9 -6.430 -3.423 -0.237 1.00 0.00 C ATOM 96 O LEU A 9 -7.498 -2.958 0.157 1.00 0.00 O ATOM 97 CB LEU A 9 -5.359 -1.295 0.585 1.00 0.00 C ATOM 98 CG LEU A 9 -5.704 -1.390 2.074 1.00 0.00 C ATOM 99 CD1 LEU A 9 -4.559 -2.026 2.849 1.00 0.00 C ATOM 100 CD2 LEU A 9 -6.026 -0.013 2.632 1.00 0.00 C ATOM 0 H LEU A 9 -4.673 -1.453 -1.789 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.420 -3.220 0.469 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.463 -0.684 0.475 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.167 -0.771 0.075 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.585 -2.022 2.184 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.823 -2.085 3.905 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.373 -3.029 2.465 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.660 -1.420 2.733 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.269 -0.097 3.691 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.162 0.641 2.509 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.878 0.407 2.097 1.00 0.00 H new ATOM 112 N LEU A 10 -6.326 -4.614 -0.801 1.00 0.00 N ATOM 113 CA LEU A 10 -7.473 -5.488 -1.000 1.00 0.00 C ATOM 114 C LEU A 10 -7.135 -6.907 -0.566 1.00 0.00 C ATOM 115 O LEU A 10 -7.918 -7.567 0.110 1.00 0.00 O ATOM 116 CB LEU A 10 -7.881 -5.484 -2.478 1.00 0.00 C ATOM 117 CG LEU A 10 -8.448 -4.161 -3.000 1.00 0.00 C ATOM 118 CD1 LEU A 10 -8.664 -4.234 -4.504 1.00 0.00 C ATOM 119 CD2 LEU A 10 -9.752 -3.823 -2.292 1.00 0.00 C ATOM 0 H LEU A 10 -5.444 -5.004 -1.135 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.302 -5.121 -0.396 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.010 -5.748 -3.078 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.625 -6.265 -2.634 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.728 -3.370 -2.791 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -9.067 -3.286 -4.860 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.713 -4.433 -4.999 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.366 -5.036 -4.732 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.140 -2.880 -2.676 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -10.479 -4.615 -2.472 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -9.572 -3.732 -1.221 1.00 0.00 H new ATOM 131 N GLY A 11 -5.958 -7.364 -0.965 1.00 0.00 N ATOM 132 CA GLY A 11 -5.517 -8.699 -0.622 1.00 0.00 C ATOM 133 C GLY A 11 -4.107 -8.950 -1.100 1.00 0.00 C ATOM 134 O GLY A 11 -3.835 -9.937 -1.778 1.00 0.00 O ATOM 0 H GLY A 11 -5.295 -6.828 -1.525 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.567 -8.834 0.458 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.190 -9.432 -1.066 1.00 0.00 H new ATOM 138 N LEU A 12 -3.211 -8.037 -0.755 1.00 0.00 N ATOM 139 CA LEU A 12 -1.819 -8.138 -1.154 1.00 0.00 C ATOM 140 C LEU A 12 -0.950 -7.430 -0.124 1.00 0.00 C ATOM 141 O LEU A 12 -1.302 -6.355 0.359 1.00 0.00 O ATOM 142 CB LEU A 12 -1.635 -7.516 -2.553 1.00 0.00 C ATOM 143 CG LEU A 12 -0.350 -7.890 -3.313 1.00 0.00 C ATOM 144 CD1 LEU A 12 0.849 -7.104 -2.803 1.00 0.00 C ATOM 145 CD2 LEU A 12 -0.086 -9.387 -3.216 1.00 0.00 C ATOM 0 H LEU A 12 -3.428 -7.212 -0.195 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.519 -9.185 -1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.489 -7.802 -3.167 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.666 -6.431 -2.450 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.498 -7.628 -4.361 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.739 -7.394 -3.362 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.668 -6.037 -2.936 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.000 -7.317 -1.745 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.827 -9.631 -3.760 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.028 -9.669 -2.169 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.924 -9.933 -3.650 1.00 0.00 H new ATOM 157 N THR A 13 0.174 -8.039 0.211 1.00 0.00 N ATOM 158 CA THR A 13 1.090 -7.471 1.181 1.00 0.00 C ATOM 159 C THR A 13 2.525 -7.777 0.779 1.00 0.00 C ATOM 160 O THR A 13 2.817 -8.857 0.262 1.00 0.00 O ATOM 161 CB THR A 13 0.813 -7.997 2.611 1.00 0.00 C ATOM 162 OG1 THR A 13 1.743 -7.427 3.542 1.00 0.00 O ATOM 163 CG2 THR A 13 0.898 -9.516 2.668 1.00 0.00 C ATOM 0 H THR A 13 0.474 -8.933 -0.178 1.00 0.00 H new ATOM 0 HA THR A 13 0.936 -6.392 1.192 1.00 0.00 H new ATOM 0 HB THR A 13 -0.200 -7.698 2.882 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.555 -7.767 4.442 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.699 -9.854 3.685 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.160 -9.947 1.991 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.896 -9.836 2.368 1.00 0.00 H new ATOM 171 N CYS A 14 3.406 -6.817 0.996 1.00 0.00 N ATOM 172 CA CYS A 14 4.808 -6.971 0.649 1.00 0.00 C ATOM 173 C CYS A 14 5.617 -7.487 1.839 1.00 0.00 C ATOM 174 O CYS A 14 5.070 -8.133 2.738 1.00 0.00 O ATOM 175 CB CYS A 14 5.356 -5.631 0.156 1.00 0.00 C ATOM 176 SG CYS A 14 4.522 -4.186 0.893 1.00 0.00 S ATOM 0 H CYS A 14 3.173 -5.916 1.414 1.00 0.00 H new ATOM 0 HA CYS A 14 4.897 -7.710 -0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.421 -5.579 0.381 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.256 -5.584 -0.928 1.00 0.00 H new ATOM 181 N ASP A 15 6.913 -7.201 1.829 1.00 0.00 N ATOM 182 CA ASP A 15 7.820 -7.631 2.886 1.00 0.00 C ATOM 183 C ASP A 15 7.468 -6.978 4.216 1.00 0.00 C ATOM 184 O ASP A 15 7.021 -5.828 4.260 1.00 0.00 O ATOM 185 CB ASP A 15 9.262 -7.297 2.507 1.00 0.00 C ATOM 186 CG ASP A 15 9.689 -7.975 1.221 1.00 0.00 C ATOM 187 OD1 ASP A 15 9.828 -9.216 1.220 1.00 0.00 O ATOM 188 OD2 ASP A 15 9.858 -7.266 0.205 1.00 0.00 O ATOM 0 H ASP A 15 7.365 -6.665 1.088 1.00 0.00 H new ATOM 0 HA ASP A 15 7.716 -8.710 3.000 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.366 -6.217 2.398 1.00 0.00 H new ATOM 0 HB3 ASP A 15 9.928 -7.602 3.314 1.00 0.00 H new ATOM 193 N ALA A 16 7.671 -7.727 5.296 1.00 0.00 N ATOM 194 CA ALA A 16 7.380 -7.242 6.640 1.00 0.00 C ATOM 195 C ALA A 16 8.151 -5.962 6.939 1.00 0.00 C ATOM 196 O ALA A 16 9.366 -5.901 6.768 1.00 0.00 O ATOM 197 CB ALA A 16 7.709 -8.314 7.668 1.00 0.00 C ATOM 0 H ALA A 16 8.038 -8.678 5.265 1.00 0.00 H new ATOM 0 HA ALA A 16 6.316 -7.014 6.697 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.487 -7.940 8.668 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.109 -9.203 7.472 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.767 -8.569 7.602 1.00 0.00 H new ATOM 203 N GLY A 17 7.428 -4.941 7.370 1.00 0.00 N ATOM 204 CA GLY A 17 8.044 -3.666 7.671 1.00 0.00 C ATOM 205 C GLY A 17 7.536 -2.586 6.743 1.00 0.00 C ATOM 206 O GLY A 17 7.230 -1.474 7.172 1.00 0.00 O ATOM 0 H GLY A 17 6.419 -4.973 7.518 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.833 -3.391 8.704 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.127 -3.750 7.578 1.00 0.00 H new ATOM 210 N CYS A 18 7.421 -2.930 5.470 1.00 0.00 N ATOM 211 CA CYS A 18 6.924 -2.008 4.473 1.00 0.00 C ATOM 212 C CYS A 18 5.411 -2.137 4.371 1.00 0.00 C ATOM 213 O CYS A 18 4.891 -3.172 3.960 1.00 0.00 O ATOM 214 CB CYS A 18 7.567 -2.295 3.116 1.00 0.00 C ATOM 215 SG CYS A 18 9.387 -2.168 3.095 1.00 0.00 S ATOM 0 H CYS A 18 7.669 -3.850 5.105 1.00 0.00 H new ATOM 0 HA CYS A 18 7.181 -0.991 4.769 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.282 -3.298 2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.159 -1.601 2.381 1.00 0.00 H new ATOM 220 N PHE A 19 4.711 -1.092 4.766 1.00 0.00 N ATOM 221 CA PHE A 19 3.257 -1.098 4.726 1.00 0.00 C ATOM 222 C PHE A 19 2.744 -0.814 3.318 1.00 0.00 C ATOM 223 O PHE A 19 3.322 -0.009 2.582 1.00 0.00 O ATOM 224 CB PHE A 19 2.674 -0.098 5.739 1.00 0.00 C ATOM 225 CG PHE A 19 3.112 1.333 5.548 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.465 2.164 4.641 1.00 0.00 C ATOM 227 CD2 PHE A 19 4.156 1.853 6.296 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.859 3.478 4.483 1.00 0.00 C ATOM 229 CE2 PHE A 19 4.551 3.167 6.143 1.00 0.00 C ATOM 230 CZ PHE A 19 3.903 3.981 5.234 1.00 0.00 C ATOM 0 H PHE A 19 5.122 -0.228 5.118 1.00 0.00 H new ATOM 0 HA PHE A 19 2.920 -2.096 5.007 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.586 -0.140 5.683 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.954 -0.417 6.743 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.645 1.778 4.053 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.667 1.222 7.008 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.351 4.112 3.772 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.366 3.558 6.734 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.212 5.008 5.111 1.00 0.00 H new ATOM 240 N CYS A 20 1.655 -1.479 2.955 1.00 0.00 N ATOM 241 CA CYS A 20 1.040 -1.300 1.648 1.00 0.00 C ATOM 242 C CYS A 20 0.346 0.057 1.601 1.00 0.00 C ATOM 243 O CYS A 20 -0.830 0.180 1.945 1.00 0.00 O ATOM 244 CB CYS A 20 0.038 -2.428 1.376 1.00 0.00 C ATOM 245 SG CYS A 20 -0.716 -2.394 -0.282 1.00 0.00 S ATOM 0 H CYS A 20 1.177 -2.152 3.554 1.00 0.00 H new ATOM 0 HA CYS A 20 1.808 -1.335 0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.543 -3.384 1.511 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.755 -2.378 2.122 1.00 0.00 H new ATOM 250 N ARG A 21 1.097 1.079 1.221 1.00 0.00 N ATOM 251 CA ARG A 21 0.575 2.433 1.169 1.00 0.00 C ATOM 252 C ARG A 21 -0.340 2.642 -0.025 1.00 0.00 C ATOM 253 O ARG A 21 0.077 2.478 -1.175 1.00 0.00 O ATOM 254 CB ARG A 21 1.722 3.441 1.089 1.00 0.00 C ATOM 255 CG ARG A 21 1.270 4.892 1.153 1.00 0.00 C ATOM 256 CD ARG A 21 2.313 5.832 0.557 1.00 0.00 C ATOM 257 NE ARG A 21 2.327 5.786 -0.912 1.00 0.00 N ATOM 258 CZ ARG A 21 1.466 6.455 -1.695 1.00 0.00 C ATOM 259 NH1 ARG A 21 0.614 7.325 -1.163 1.00 0.00 N ATOM 260 NH2 ARG A 21 1.479 6.280 -3.014 1.00 0.00 N ATOM 0 H ARG A 21 2.075 0.994 0.943 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.001 2.587 2.081 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.418 3.251 1.906 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.269 3.281 0.160 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.329 5.004 0.615 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.080 5.169 2.190 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.110 6.852 0.885 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.299 5.565 0.937 1.00 0.00 H new ATOM 0 HE ARG A 21 3.036 5.209 -1.365 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.613 7.487 -0.156 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.038 7.831 -1.762 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.146 5.634 -3.436 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.822 6.792 -3.603 1.00 0.00 H new ATOM 274 N PRO A 22 -1.582 3.065 0.230 1.00 0.00 N ATOM 275 CA PRO A 22 -2.534 3.362 -0.827 1.00 0.00 C ATOM 276 C PRO A 22 -2.108 4.628 -1.540 1.00 0.00 C ATOM 277 O PRO A 22 -1.357 5.424 -0.977 1.00 0.00 O ATOM 278 CB PRO A 22 -3.853 3.581 -0.098 1.00 0.00 C ATOM 279 CG PRO A 22 -3.473 3.966 1.294 1.00 0.00 C ATOM 280 CD PRO A 22 -2.126 3.341 1.569 1.00 0.00 C ATOM 0 HA PRO A 22 -2.606 2.573 -1.575 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.442 4.364 -0.576 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.461 2.676 -0.104 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.424 5.050 1.395 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.216 3.613 2.009 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.480 4.016 2.131 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.222 2.428 2.157 1.00 0.00 H new ATOM 288 N ASP A 23 -2.558 4.809 -2.766 1.00 0.00 N ATOM 289 CA ASP A 23 -2.181 5.987 -3.540 1.00 0.00 C ATOM 290 C ASP A 23 -2.524 7.266 -2.783 1.00 0.00 C ATOM 291 O ASP A 23 -1.666 8.127 -2.569 1.00 0.00 O ATOM 292 CB ASP A 23 -2.877 5.989 -4.895 1.00 0.00 C ATOM 293 CG ASP A 23 -2.209 6.935 -5.872 1.00 0.00 C ATOM 294 OD1 ASP A 23 -1.102 7.430 -5.557 1.00 0.00 O ATOM 295 OD2 ASP A 23 -2.777 7.164 -6.958 1.00 0.00 O ATOM 0 H ASP A 23 -3.182 4.163 -3.250 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.103 5.950 -3.697 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.873 4.980 -5.307 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.920 6.277 -4.767 1.00 0.00 H new ATOM 300 N GLY A 24 -3.772 7.371 -2.350 1.00 0.00 N ATOM 301 CA GLY A 24 -4.196 8.530 -1.604 1.00 0.00 C ATOM 302 C GLY A 24 -5.445 8.261 -0.797 1.00 0.00 C ATOM 303 O GLY A 24 -5.627 7.166 -0.265 1.00 0.00 O ATOM 0 H GLY A 24 -4.497 6.671 -2.504 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.394 8.844 -0.936 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.380 9.356 -2.291 1.00 0.00 H new ATOM 307 N VAL A 25 -6.307 9.257 -0.708 1.00 0.00 N ATOM 308 CA VAL A 25 -7.546 9.130 0.040 1.00 0.00 C ATOM 309 C VAL A 25 -8.635 8.468 -0.797 1.00 0.00 C ATOM 310 O VAL A 25 -8.875 8.848 -1.940 1.00 0.00 O ATOM 311 CB VAL A 25 -8.045 10.497 0.563 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.120 11.020 1.651 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.159 11.511 -0.569 1.00 0.00 C ATOM 0 H VAL A 25 -6.171 10.168 -1.147 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.328 8.494 0.898 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.038 10.352 0.987 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.486 11.983 2.008 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.095 10.312 2.479 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.115 11.141 1.247 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.512 12.462 -0.171 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.182 11.651 -1.032 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.865 11.146 -1.315 1.00 0.00 H new ATOM 323 N GLY A 26 -9.283 7.476 -0.205 1.00 0.00 N ATOM 324 CA GLY A 26 -10.350 6.758 -0.882 1.00 0.00 C ATOM 325 C GLY A 26 -9.860 5.942 -2.063 1.00 0.00 C ATOM 326 O GLY A 26 -10.593 5.740 -3.030 1.00 0.00 O ATOM 0 H GLY A 26 -9.088 7.151 0.742 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.844 6.096 -0.170 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.099 7.471 -1.226 1.00 0.00 H new ATOM 330 N ILE A 27 -8.628 5.458 -1.982 1.00 0.00 N ATOM 331 CA ILE A 27 -8.062 4.650 -3.051 1.00 0.00 C ATOM 332 C ILE A 27 -7.495 3.362 -2.478 1.00 0.00 C ATOM 333 O ILE A 27 -6.804 3.375 -1.463 1.00 0.00 O ATOM 334 CB ILE A 27 -6.943 5.391 -3.815 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.381 6.817 -4.173 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.568 4.622 -5.076 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.309 7.633 -4.863 1.00 0.00 C ATOM 0 H ILE A 27 -8.004 5.611 -1.190 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.868 4.437 -3.753 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.069 5.454 -3.167 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.257 6.766 -4.819 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.686 7.332 -3.262 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.778 5.155 -5.606 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.215 3.627 -4.804 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.442 4.533 -5.721 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.695 8.628 -5.084 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.440 7.717 -4.211 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.020 7.142 -5.792 1.00 0.00 H new ATOM 349 N VAL A 28 -7.801 2.256 -3.131 1.00 0.00 N ATOM 350 CA VAL A 28 -7.332 0.947 -2.690 1.00 0.00 C ATOM 351 C VAL A 28 -5.982 0.610 -3.315 1.00 0.00 C ATOM 352 O VAL A 28 -5.151 -0.056 -2.703 1.00 0.00 O ATOM 353 CB VAL A 28 -8.349 -0.165 -3.021 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.628 0.032 -2.222 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.653 -0.204 -4.513 1.00 0.00 C ATOM 0 H VAL A 28 -8.375 2.234 -3.974 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.220 0.999 -1.607 1.00 0.00 H new ATOM 0 HB VAL A 28 -7.907 -1.122 -2.743 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.335 -0.760 -2.467 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.400 -0.001 -1.157 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.066 0.999 -2.469 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.372 -0.997 -4.717 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.070 0.754 -4.824 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.734 -0.397 -5.067 1.00 0.00 H new ATOM 365 N ALA A 29 -5.771 1.077 -4.537 1.00 0.00 N ATOM 366 CA ALA A 29 -4.525 0.835 -5.243 1.00 0.00 C ATOM 367 C ALA A 29 -3.441 1.767 -4.730 1.00 0.00 C ATOM 368 O ALA A 29 -3.724 2.904 -4.359 1.00 0.00 O ATOM 369 CB ALA A 29 -4.719 1.016 -6.741 1.00 0.00 C ATOM 0 H ALA A 29 -6.451 1.628 -5.061 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.214 -0.193 -5.059 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.776 0.831 -7.255 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.471 0.312 -7.098 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.049 2.035 -6.945 1.00 0.00 H new ATOM 375 N GLY A 30 -2.211 1.284 -4.699 1.00 0.00 N ATOM 376 CA GLY A 30 -1.111 2.093 -4.225 1.00 0.00 C ATOM 377 C GLY A 30 0.231 1.455 -4.508 1.00 0.00 C ATOM 378 O GLY A 30 0.404 0.768 -5.518 1.00 0.00 O ATOM 0 H GLY A 30 -1.954 0.342 -4.995 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.153 3.073 -4.699 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.216 2.253 -3.152 1.00 0.00 H new ATOM 382 N VAL A 31 1.182 1.668 -3.616 1.00 0.00 N ATOM 383 CA VAL A 31 2.512 1.109 -3.772 1.00 0.00 C ATOM 384 C VAL A 31 3.164 0.882 -2.411 1.00 0.00 C ATOM 385 O VAL A 31 3.006 1.688 -1.493 1.00 0.00 O ATOM 386 CB VAL A 31 3.408 2.022 -4.649 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.615 3.384 -4.001 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.744 1.354 -4.944 1.00 0.00 C ATOM 0 H VAL A 31 1.056 2.227 -2.772 1.00 0.00 H new ATOM 0 HA VAL A 31 2.409 0.149 -4.277 1.00 0.00 H new ATOM 0 HB VAL A 31 2.891 2.180 -5.595 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.247 3.999 -4.641 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.650 3.873 -3.866 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.096 3.256 -3.031 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.353 2.015 -5.560 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.263 1.150 -4.008 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.573 0.418 -5.475 1.00 0.00 H new ATOM 398 N CYS A 32 3.888 -0.220 -2.292 1.00 0.00 N ATOM 399 CA CYS A 32 4.571 -0.558 -1.054 1.00 0.00 C ATOM 400 C CYS A 32 5.718 0.419 -0.819 1.00 0.00 C ATOM 401 O CYS A 32 6.437 0.769 -1.754 1.00 0.00 O ATOM 402 CB CYS A 32 5.092 -1.993 -1.122 1.00 0.00 C ATOM 403 SG CYS A 32 5.745 -2.630 0.450 1.00 0.00 S ATOM 0 H CYS A 32 4.018 -0.899 -3.042 1.00 0.00 H new ATOM 0 HA CYS A 32 3.872 -0.484 -0.221 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.285 -2.644 -1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.877 -2.046 -1.876 1.00 0.00 H new ATOM 408 N VAL A 33 5.873 0.870 0.418 1.00 0.00 N ATOM 409 CA VAL A 33 6.926 1.820 0.757 1.00 0.00 C ATOM 410 C VAL A 33 8.280 1.133 0.902 1.00 0.00 C ATOM 411 O VAL A 33 9.277 1.832 1.169 1.00 0.00 O ATOM 412 CB VAL A 33 6.603 2.583 2.058 1.00 0.00 C ATOM 413 CG1 VAL A 33 5.355 3.429 1.880 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.439 1.618 3.224 1.00 0.00 C ATOM 415 OXT VAL A 33 8.347 -0.106 0.765 1.00 0.00 O ATOM 0 H VAL A 33 5.284 0.594 1.204 1.00 0.00 H new ATOM 0 HA VAL A 33 6.977 2.530 -0.068 1.00 0.00 H new ATOM 0 HB VAL A 33 7.438 3.246 2.284 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.141 3.961 2.807 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.515 4.149 1.077 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.512 2.786 1.628 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.212 2.178 4.131 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.624 0.926 3.011 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.363 1.058 3.366 1.00 0.00 H new TER 425 VAL A 33