USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 188 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 15 LYS NZ :NH3+ 172:sc= -0.0109 (180deg=-0.128) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 6:sc= 0.95 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc=4.06e-05 USER MOD Single : A 29 SER OG : rot 58:sc= 1.01 USER MOD Single : A 31 SER OG : rot -50:sc= -0.59 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HD1:sc= -0.216 F(o=-0.73,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 9 1.841 -9.339 -5.221 1.00 0.00 N ATOM 2 CA CYS A 9 2.068 -7.941 -4.801 1.00 0.00 C ATOM 3 C CYS A 9 2.194 -7.859 -3.293 1.00 0.00 C ATOM 4 O CYS A 9 2.087 -8.870 -2.597 1.00 0.00 O ATOM 5 CB CYS A 9 0.915 -7.049 -5.274 1.00 0.00 C ATOM 6 SG CYS A 9 -0.671 -7.367 -4.428 1.00 0.00 S ATOM 0 HA CYS A 9 2.996 -7.591 -5.254 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.192 -6.006 -5.123 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.777 -7.190 -6.346 1.00 0.00 H new ATOM 13 N GLY A 10 2.454 -6.659 -2.799 1.00 0.00 N ATOM 14 CA GLY A 10 2.476 -6.420 -1.376 1.00 0.00 C ATOM 15 C GLY A 10 1.096 -6.502 -0.744 1.00 0.00 C ATOM 16 O GLY A 10 0.279 -7.351 -1.104 1.00 0.00 O ATOM 0 H GLY A 10 2.653 -5.837 -3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.133 -7.148 -0.900 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.901 -5.435 -1.184 1.00 0.00 H new ATOM 20 N GLY A 11 0.829 -5.604 0.185 1.00 0.00 N ATOM 21 CA GLY A 11 -0.441 -5.599 0.870 1.00 0.00 C ATOM 22 C GLY A 11 -0.464 -4.591 1.993 1.00 0.00 C ATOM 23 O GLY A 11 0.457 -3.785 2.121 1.00 0.00 O ATOM 0 H GLY A 11 1.475 -4.872 0.479 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.237 -5.372 0.160 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.644 -6.593 1.269 1.00 0.00 H new ATOM 27 N ALA A 12 -1.496 -4.646 2.817 1.00 0.00 N ATOM 28 CA ALA A 12 -1.667 -3.678 3.887 1.00 0.00 C ATOM 29 C ALA A 12 -0.646 -3.909 4.996 1.00 0.00 C ATOM 30 O ALA A 12 -0.578 -4.992 5.580 1.00 0.00 O ATOM 31 CB ALA A 12 -3.085 -3.742 4.433 1.00 0.00 C ATOM 0 H ALA A 12 -2.230 -5.352 2.765 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.499 -2.680 3.481 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.200 -3.012 5.234 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.793 -3.519 3.635 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.280 -4.741 4.822 1.00 0.00 H new ATOM 37 N GLY A 13 0.163 -2.892 5.257 1.00 0.00 N ATOM 38 CA GLY A 13 1.170 -2.977 6.295 1.00 0.00 C ATOM 39 C GLY A 13 2.505 -3.456 5.765 1.00 0.00 C ATOM 40 O GLY A 13 3.485 -3.529 6.507 1.00 0.00 O ATOM 0 H GLY A 13 0.139 -2.000 4.762 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.296 -1.998 6.757 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.827 -3.656 7.076 1.00 0.00 H new ATOM 44 N ALA A 14 2.549 -3.771 4.478 1.00 0.00 N ATOM 45 CA ALA A 14 3.770 -4.264 3.858 1.00 0.00 C ATOM 46 C ALA A 14 4.682 -3.102 3.494 1.00 0.00 C ATOM 47 O ALA A 14 4.208 -2.012 3.180 1.00 0.00 O ATOM 48 CB ALA A 14 3.438 -5.086 2.622 1.00 0.00 C ATOM 0 H ALA A 14 1.754 -3.694 3.844 1.00 0.00 H new ATOM 0 HA ALA A 14 4.291 -4.904 4.570 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.360 -5.449 2.168 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.815 -5.934 2.906 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.901 -4.465 1.905 1.00 0.00 H new ATOM 54 N LYS A 15 5.987 -3.337 3.559 1.00 0.00 N ATOM 55 CA LYS A 15 6.967 -2.312 3.221 1.00 0.00 C ATOM 56 C LYS A 15 6.921 -2.003 1.731 1.00 0.00 C ATOM 57 O LYS A 15 6.653 -2.885 0.914 1.00 0.00 O ATOM 58 CB LYS A 15 8.377 -2.762 3.619 1.00 0.00 C ATOM 59 CG LYS A 15 8.813 -4.059 2.956 1.00 0.00 C ATOM 60 CD LYS A 15 10.238 -4.427 3.329 1.00 0.00 C ATOM 61 CE LYS A 15 10.647 -5.768 2.737 1.00 0.00 C ATOM 62 NZ LYS A 15 10.567 -5.778 1.251 1.00 0.00 N1+ ATOM 0 H LYS A 15 6.391 -4.229 3.843 1.00 0.00 H new ATOM 0 HA LYS A 15 6.719 -1.407 3.776 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.086 -1.976 3.361 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.418 -2.886 4.701 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.140 -4.864 3.252 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.734 -3.959 1.873 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.918 -3.651 2.977 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.332 -4.465 4.414 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.666 -6.003 3.045 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.004 -6.551 3.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.981 -6.660 0.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.572 -5.716 0.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.092 -4.965 0.870 1.00 0.00 H new ATOM 76 N CYS A 16 7.181 -0.756 1.382 1.00 0.00 N ATOM 77 CA CYS A 16 7.104 -0.326 -0.004 1.00 0.00 C ATOM 78 C CYS A 16 8.058 0.827 -0.272 1.00 0.00 C ATOM 79 O CYS A 16 8.523 1.492 0.653 1.00 0.00 O ATOM 80 CB CYS A 16 5.675 0.114 -0.324 1.00 0.00 C ATOM 81 SG CYS A 16 5.029 1.389 0.810 1.00 0.00 S ATOM 0 H CYS A 16 7.447 -0.022 2.039 1.00 0.00 H new ATOM 0 HA CYS A 16 7.388 -1.165 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.642 0.497 -1.344 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.020 -0.756 -0.289 1.00 0.00 H new ATOM 86 N SER A 17 8.372 1.031 -1.539 1.00 0.00 N ATOM 87 CA SER A 17 9.075 2.224 -1.972 1.00 0.00 C ATOM 88 C SER A 17 8.166 3.003 -2.910 1.00 0.00 C ATOM 89 O SER A 17 8.318 4.207 -3.108 1.00 0.00 O ATOM 90 CB SER A 17 10.379 1.847 -2.671 1.00 0.00 C ATOM 91 OG SER A 17 11.161 1.000 -1.846 1.00 0.00 O ATOM 0 H SER A 17 8.149 0.379 -2.291 1.00 0.00 H new ATOM 0 HA SER A 17 9.328 2.842 -1.111 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.161 1.345 -3.613 1.00 0.00 H new ATOM 0 HB3 SER A 17 10.942 2.748 -2.913 1.00 0.00 H new ATOM 0 HG SER A 17 11.992 0.767 -2.311 1.00 0.00 H new ATOM 97 N THR A 18 7.215 2.275 -3.475 1.00 0.00 N ATOM 98 CA THR A 18 6.198 2.825 -4.345 1.00 0.00 C ATOM 99 C THR A 18 4.891 2.072 -4.117 1.00 0.00 C ATOM 100 O THR A 18 4.895 1.013 -3.487 1.00 0.00 O ATOM 101 CB THR A 18 6.610 2.693 -5.824 1.00 0.00 C ATOM 102 OG1 THR A 18 7.122 1.373 -6.067 1.00 0.00 O ATOM 103 CG2 THR A 18 7.661 3.727 -6.201 1.00 0.00 C ATOM 0 H THR A 18 7.131 1.268 -3.337 1.00 0.00 H new ATOM 0 HA THR A 18 6.073 3.883 -4.114 1.00 0.00 H new ATOM 0 HB THR A 18 5.727 2.867 -6.439 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.010 0.825 -5.262 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.930 3.607 -7.250 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.260 4.728 -6.042 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.547 3.588 -5.581 1.00 0.00 H new ATOM 111 N LYS A 19 3.777 2.591 -4.614 1.00 0.00 N ATOM 112 CA LYS A 19 2.512 1.878 -4.486 1.00 0.00 C ATOM 113 C LYS A 19 2.523 0.637 -5.368 1.00 0.00 C ATOM 114 O LYS A 19 1.797 -0.320 -5.122 1.00 0.00 O ATOM 115 CB LYS A 19 1.323 2.769 -4.853 1.00 0.00 C ATOM 116 CG LYS A 19 1.301 3.206 -6.308 1.00 0.00 C ATOM 117 CD LYS A 19 -0.002 3.904 -6.656 1.00 0.00 C ATOM 118 CE LYS A 19 -0.034 4.316 -8.117 1.00 0.00 C ATOM 119 NZ LYS A 19 -1.319 4.962 -8.488 1.00 0.00 N1+ ATOM 0 H LYS A 19 3.721 3.486 -5.101 1.00 0.00 H new ATOM 0 HA LYS A 19 2.399 1.583 -3.443 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.400 2.234 -4.632 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.338 3.655 -4.219 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.138 3.877 -6.501 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.434 2.337 -6.953 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.840 3.240 -6.445 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.125 4.784 -6.025 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.788 5.003 -8.317 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.124 3.439 -8.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.297 5.227 -9.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.102 4.298 -8.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.459 5.814 -7.909 1.00 0.00 H new ATOM 133 N SER A 20 3.389 0.656 -6.377 1.00 0.00 N ATOM 134 CA SER A 20 3.500 -0.437 -7.333 1.00 0.00 C ATOM 135 C SER A 20 4.099 -1.689 -6.690 1.00 0.00 C ATOM 136 O SER A 20 4.077 -2.773 -7.280 1.00 0.00 O ATOM 137 CB SER A 20 4.350 0.014 -8.517 1.00 0.00 C ATOM 138 OG SER A 20 3.867 1.243 -9.039 1.00 0.00 O ATOM 0 H SER A 20 4.031 1.428 -6.553 1.00 0.00 H new ATOM 0 HA SER A 20 2.499 -0.698 -7.678 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.388 0.128 -8.204 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.334 -0.749 -9.295 1.00 0.00 H new ATOM 0 HG SER A 20 4.425 1.518 -9.796 1.00 0.00 H new ATOM 144 N ASP A 21 4.631 -1.541 -5.480 1.00 0.00 N ATOM 145 CA ASP A 21 5.126 -2.685 -4.723 1.00 0.00 C ATOM 146 C ASP A 21 3.949 -3.512 -4.220 1.00 0.00 C ATOM 147 O ASP A 21 4.079 -4.698 -3.923 1.00 0.00 O ATOM 148 CB ASP A 21 5.991 -2.236 -3.538 1.00 0.00 C ATOM 149 CG ASP A 21 7.291 -1.577 -3.961 1.00 0.00 C ATOM 150 OD1 ASP A 21 8.252 -2.301 -4.298 1.00 0.00 O ATOM 151 OD2 ASP A 21 7.370 -0.333 -3.946 1.00 0.00 O1- ATOM 0 H ASP A 21 4.730 -0.644 -5.005 1.00 0.00 H new ATOM 0 HA ASP A 21 5.747 -3.290 -5.384 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.421 -1.539 -2.924 1.00 0.00 H new ATOM 0 HB3 ASP A 21 6.216 -3.100 -2.913 1.00 0.00 H new ATOM 156 N CYS A 22 2.791 -2.873 -4.148 1.00 0.00 N ATOM 157 CA CYS A 22 1.582 -3.517 -3.667 1.00 0.00 C ATOM 158 C CYS A 22 0.475 -3.407 -4.714 1.00 0.00 C ATOM 159 O CYS A 22 0.638 -2.724 -5.726 1.00 0.00 O ATOM 160 CB CYS A 22 1.159 -2.882 -2.340 1.00 0.00 C ATOM 161 SG CYS A 22 2.425 -3.018 -1.032 1.00 0.00 S ATOM 0 H CYS A 22 2.665 -1.898 -4.420 1.00 0.00 H new ATOM 0 HA CYS A 22 1.774 -4.576 -3.496 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.931 -1.829 -2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.240 -3.356 -1.996 1.00 0.00 H new ATOM 166 N CYS A 23 -0.630 -4.106 -4.499 1.00 0.00 N ATOM 167 CA CYS A 23 -1.749 -4.051 -5.430 1.00 0.00 C ATOM 168 C CYS A 23 -2.486 -2.722 -5.299 1.00 0.00 C ATOM 169 O CYS A 23 -2.363 -2.032 -4.289 1.00 0.00 O ATOM 170 CB CYS A 23 -2.703 -5.224 -5.195 1.00 0.00 C ATOM 171 SG CYS A 23 -2.076 -6.831 -5.790 1.00 0.00 S ATOM 0 H CYS A 23 -0.776 -4.714 -3.694 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.358 -4.128 -6.445 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.910 -5.301 -4.128 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.651 -5.011 -5.689 1.00 0.00 H new ATOM 176 N SER A 24 -3.239 -2.387 -6.345 1.00 0.00 N ATOM 177 CA SER A 24 -3.816 -1.054 -6.539 1.00 0.00 C ATOM 178 C SER A 24 -4.627 -0.556 -5.343 1.00 0.00 C ATOM 179 O SER A 24 -4.759 0.653 -5.149 1.00 0.00 O ATOM 180 CB SER A 24 -4.700 -1.065 -7.785 1.00 0.00 C ATOM 181 OG SER A 24 -3.995 -1.586 -8.902 1.00 0.00 O ATOM 0 H SER A 24 -3.470 -3.041 -7.093 1.00 0.00 H new ATOM 0 HA SER A 24 -2.980 -0.364 -6.655 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.590 -1.666 -7.599 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.039 -0.053 -8.004 1.00 0.00 H new ATOM 0 HG SER A 24 -4.581 -1.585 -9.688 1.00 0.00 H new ATOM 187 N GLY A 25 -5.172 -1.476 -4.554 1.00 0.00 N ATOM 188 CA GLY A 25 -5.986 -1.088 -3.417 1.00 0.00 C ATOM 189 C GLY A 25 -5.158 -0.561 -2.262 1.00 0.00 C ATOM 190 O GLY A 25 -5.691 0.059 -1.334 1.00 0.00 O ATOM 0 H GLY A 25 -5.065 -2.482 -4.681 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.698 -0.323 -3.728 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.567 -1.947 -3.081 1.00 0.00 H new ATOM 194 N LEU A 26 -3.856 -0.800 -2.316 1.00 0.00 N ATOM 195 CA LEU A 26 -2.955 -0.379 -1.256 1.00 0.00 C ATOM 196 C LEU A 26 -2.058 0.754 -1.746 1.00 0.00 C ATOM 197 O LEU A 26 -1.352 0.610 -2.743 1.00 0.00 O ATOM 198 CB LEU A 26 -2.073 -1.541 -0.767 1.00 0.00 C ATOM 199 CG LEU A 26 -2.785 -2.806 -0.257 1.00 0.00 C ATOM 200 CD1 LEU A 26 -3.944 -2.456 0.657 1.00 0.00 C ATOM 201 CD2 LEU A 26 -3.246 -3.684 -1.409 1.00 0.00 C ATOM 0 H LEU A 26 -3.399 -1.286 -3.088 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.570 -0.036 -0.424 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.415 -1.832 -1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.437 -1.166 0.035 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.061 -3.375 0.326 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.426 -3.371 1.000 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.574 -1.897 1.516 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.666 -1.848 0.112 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.745 -4.569 -1.015 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.940 -3.126 -2.037 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.384 -3.988 -2.003 1.00 0.00 H new ATOM 213 N TRP A 27 -2.088 1.873 -1.041 1.00 0.00 N ATOM 214 CA TRP A 27 -1.237 3.008 -1.373 1.00 0.00 C ATOM 215 C TRP A 27 -0.016 3.011 -0.465 1.00 0.00 C ATOM 216 O TRP A 27 -0.109 2.638 0.700 1.00 0.00 O ATOM 217 CB TRP A 27 -2.000 4.326 -1.210 1.00 0.00 C ATOM 218 CG TRP A 27 -3.057 4.567 -2.248 1.00 0.00 C ATOM 219 CD1 TRP A 27 -3.698 3.634 -3.014 1.00 0.00 C ATOM 220 CD2 TRP A 27 -3.603 5.836 -2.623 1.00 0.00 C ATOM 221 NE1 TRP A 27 -4.607 4.247 -3.842 1.00 0.00 N ATOM 222 CE2 TRP A 27 -4.566 5.599 -3.621 1.00 0.00 C ATOM 223 CE3 TRP A 27 -3.369 7.152 -2.211 1.00 0.00 C ATOM 224 CZ2 TRP A 27 -5.295 6.629 -4.211 1.00 0.00 C ATOM 225 CZ3 TRP A 27 -4.092 8.172 -2.798 1.00 0.00 C ATOM 226 CH2 TRP A 27 -5.046 7.905 -3.789 1.00 0.00 C ATOM 0 H TRP A 27 -2.693 2.022 -0.233 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.924 2.915 -2.413 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.466 4.342 -0.225 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.287 5.150 -1.238 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.516 2.570 -2.974 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -5.213 3.773 -4.512 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -2.636 7.367 -1.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -6.031 6.426 -4.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -3.919 9.192 -2.488 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -5.596 8.724 -4.228 1.00 0.00 H new ATOM 237 N CYS A 28 1.117 3.435 -0.988 1.00 0.00 N ATOM 238 CA CYS A 28 2.345 3.452 -0.212 1.00 0.00 C ATOM 239 C CYS A 28 2.493 4.790 0.498 1.00 0.00 C ATOM 240 O CYS A 28 2.243 5.843 -0.093 1.00 0.00 O ATOM 241 CB CYS A 28 3.548 3.199 -1.122 1.00 0.00 C ATOM 242 SG CYS A 28 5.149 3.112 -0.254 1.00 0.00 S ATOM 0 H CYS A 28 1.215 3.772 -1.946 1.00 0.00 H new ATOM 0 HA CYS A 28 2.302 2.660 0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.390 2.265 -1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.596 3.992 -1.868 1.00 0.00 H new ATOM 247 N SER A 29 2.875 4.754 1.769 1.00 0.00 N ATOM 248 CA SER A 29 3.105 5.973 2.534 1.00 0.00 C ATOM 249 C SER A 29 4.439 6.611 2.140 1.00 0.00 C ATOM 250 O SER A 29 5.342 6.771 2.965 1.00 0.00 O ATOM 251 CB SER A 29 3.067 5.667 4.035 1.00 0.00 C ATOM 252 OG SER A 29 3.914 4.576 4.364 1.00 0.00 O ATOM 0 H SER A 29 3.032 3.893 2.292 1.00 0.00 H new ATOM 0 HA SER A 29 2.312 6.686 2.307 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.374 6.550 4.596 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.044 5.439 4.335 1.00 0.00 H new ATOM 0 HG SER A 29 4.831 4.778 4.085 1.00 0.00 H new ATOM 258 N GLY A 30 4.557 6.970 0.869 1.00 0.00 N ATOM 259 CA GLY A 30 5.800 7.501 0.355 1.00 0.00 C ATOM 260 C GLY A 30 6.789 6.397 0.060 1.00 0.00 C ATOM 261 O GLY A 30 7.039 6.071 -1.100 1.00 0.00 O ATOM 0 H GLY A 30 3.807 6.901 0.181 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.606 8.071 -0.554 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.230 8.193 1.080 1.00 0.00 H new ATOM 265 N SER A 31 7.338 5.817 1.116 1.00 0.00 N ATOM 266 CA SER A 31 8.250 4.694 0.999 1.00 0.00 C ATOM 267 C SER A 31 8.303 3.940 2.327 1.00 0.00 C ATOM 268 O SER A 31 9.357 3.457 2.751 1.00 0.00 O ATOM 269 CB SER A 31 9.644 5.179 0.588 1.00 0.00 C ATOM 270 OG SER A 31 10.514 4.091 0.312 1.00 0.00 O ATOM 0 H SER A 31 7.163 6.112 2.076 1.00 0.00 H new ATOM 0 HA SER A 31 7.891 4.016 0.225 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.564 5.815 -0.294 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.067 5.791 1.385 1.00 0.00 H new ATOM 0 HG SER A 31 10.476 3.447 1.049 1.00 0.00 H new ATOM 276 N GLY A 32 7.154 3.841 2.979 1.00 0.00 N ATOM 277 CA GLY A 32 7.089 3.173 4.260 1.00 0.00 C ATOM 278 C GLY A 32 6.290 1.890 4.201 1.00 0.00 C ATOM 279 O GLY A 32 6.853 0.806 4.045 1.00 0.00 O ATOM 0 H GLY A 32 6.265 4.212 2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.100 2.953 4.604 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.642 3.843 4.994 1.00 0.00 H new ATOM 283 N HIS A 33 4.977 2.013 4.318 1.00 0.00 N ATOM 284 CA HIS A 33 4.092 0.855 4.314 1.00 0.00 C ATOM 285 C HIS A 33 2.912 1.091 3.382 1.00 0.00 C ATOM 286 O HIS A 33 2.448 2.222 3.224 1.00 0.00 O ATOM 287 CB HIS A 33 3.560 0.563 5.723 1.00 0.00 C ATOM 288 CG HIS A 33 4.615 0.191 6.716 1.00 0.00 C ATOM 289 ND1 HIS A 33 4.860 0.920 7.859 1.00 0.00 N ATOM 290 CD2 HIS A 33 5.477 -0.851 6.745 1.00 0.00 C ATOM 291 CE1 HIS A 33 5.826 0.345 8.547 1.00 0.00 C ATOM 292 NE2 HIS A 33 6.218 -0.733 7.894 1.00 0.00 N ATOM 0 H HIS A 33 4.497 2.908 4.417 1.00 0.00 H new ATOM 0 HA HIS A 33 4.672 -0.000 3.966 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.029 1.442 6.087 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.833 -0.247 5.663 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.566 -1.630 6.003 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.228 0.696 9.486 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.952 -1.374 8.195 1.00 0.00 H new ATOM 301 N CYS A 34 2.445 0.025 2.760 1.00 0.00 N ATOM 302 CA CYS A 34 1.251 0.081 1.934 1.00 0.00 C ATOM 303 C CYS A 34 0.007 0.051 2.814 1.00 0.00 C ATOM 304 O CYS A 34 -0.227 -0.919 3.528 1.00 0.00 O ATOM 305 CB CYS A 34 1.217 -1.104 0.971 1.00 0.00 C ATOM 306 SG CYS A 34 2.557 -1.145 -0.259 1.00 0.00 S ATOM 0 H CYS A 34 2.877 -0.897 2.811 1.00 0.00 H new ATOM 0 HA CYS A 34 1.270 1.008 1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.252 -2.025 1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.263 -1.096 0.444 1.00 0.00 H new ATOM 311 N TYR A 35 -0.783 1.111 2.773 1.00 0.00 N ATOM 312 CA TYR A 35 -2.004 1.172 3.563 1.00 0.00 C ATOM 313 C TYR A 35 -3.227 0.968 2.673 1.00 0.00 C ATOM 314 O TYR A 35 -3.235 1.370 1.506 1.00 0.00 O ATOM 315 CB TYR A 35 -2.101 2.499 4.331 1.00 0.00 C ATOM 316 CG TYR A 35 -2.107 3.746 3.469 1.00 0.00 C ATOM 317 CD1 TYR A 35 -3.299 4.278 2.991 1.00 0.00 C ATOM 318 CD2 TYR A 35 -0.924 4.400 3.151 1.00 0.00 C ATOM 319 CE1 TYR A 35 -3.310 5.424 2.221 1.00 0.00 C ATOM 320 CE2 TYR A 35 -0.927 5.546 2.379 1.00 0.00 C ATOM 321 CZ TYR A 35 -2.123 6.055 1.916 1.00 0.00 C ATOM 322 OH TYR A 35 -2.133 7.201 1.151 1.00 0.00 O ATOM 0 H TYR A 35 -0.603 1.938 2.204 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.974 0.366 4.296 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -3.011 2.487 4.931 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.263 2.561 5.025 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.232 3.787 3.226 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.014 4.006 3.513 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.245 5.825 1.859 1.00 0.00 H new ATOM 0 HE2 TYR A 35 0.002 6.041 2.139 1.00 0.00 H new ATOM 0 HH TYR A 35 -1.215 7.521 1.029 1.00 0.00 H new ATOM 332 N HIS A 36 -4.257 0.333 3.222 1.00 0.00 N ATOM 333 CA HIS A 36 -5.453 0.014 2.450 1.00 0.00 C ATOM 334 C HIS A 36 -6.299 1.262 2.187 1.00 0.00 C ATOM 335 O HIS A 36 -7.092 1.690 3.020 1.00 0.00 O ATOM 336 CB HIS A 36 -6.280 -1.113 3.117 1.00 0.00 C ATOM 337 CG HIS A 36 -6.840 -0.822 4.487 1.00 0.00 C ATOM 338 ND1 HIS A 36 -6.493 0.089 5.430 1.00 0.00 N flip ATOM 339 CD2 HIS A 36 -7.891 -1.537 5.027 1.00 0.00 C flip ATOM 340 CE1 HIS A 36 -7.328 -0.094 6.501 1.00 0.00 C flip ATOM 341 NE2 HIS A 36 -8.161 -1.079 6.235 1.00 0.00 N flip ATOM 0 H HIS A 36 -4.288 0.030 4.195 1.00 0.00 H new ATOM 0 HA HIS A 36 -5.125 -0.363 1.481 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -7.110 -1.363 2.456 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -5.651 -2.000 3.188 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -8.412 -2.346 4.536 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -7.307 0.478 7.417 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -8.890 -1.428 6.857 1.00 0.00 H new ATOM 350 N ARG A 37 -6.108 1.849 1.015 1.00 0.00 N ATOM 351 CA ARG A 37 -6.850 3.040 0.629 1.00 0.00 C ATOM 352 C ARG A 37 -8.132 2.646 -0.090 1.00 0.00 C ATOM 353 O ARG A 37 -9.205 3.180 0.181 1.00 0.00 O ATOM 354 CB ARG A 37 -5.991 3.931 -0.269 1.00 0.00 C ATOM 355 CG ARG A 37 -6.664 5.233 -0.683 1.00 0.00 C ATOM 356 CD ARG A 37 -6.967 6.120 0.515 1.00 0.00 C ATOM 357 NE ARG A 37 -7.463 7.432 0.107 1.00 0.00 N ATOM 358 CZ ARG A 37 -7.860 8.380 0.953 1.00 0.00 C ATOM 359 NH1 ARG A 37 -7.841 8.167 2.265 1.00 0.00 N1+ ATOM 360 NH2 ARG A 37 -8.279 9.545 0.480 1.00 0.00 N ATOM 0 H ARG A 37 -5.445 1.519 0.314 1.00 0.00 H new ATOM 0 HA ARG A 37 -7.109 3.599 1.528 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.062 4.165 0.251 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -5.722 3.373 -1.166 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -6.019 5.770 -1.379 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -7.590 5.011 -1.214 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -7.707 5.633 1.150 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.065 6.243 1.114 1.00 0.00 H new ATOM 0 HE ARG A 37 -7.508 7.635 -0.892 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -7.520 7.271 2.632 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.147 8.900 2.905 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.296 9.711 -0.526 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.585 10.276 1.122 1.00 0.00 H new ATOM 374 N ARG A 38 -8.010 1.711 -1.016 1.00 0.00 N ATOM 375 CA ARG A 38 -9.162 1.201 -1.742 1.00 0.00 C ATOM 376 C ARG A 38 -9.293 -0.298 -1.530 1.00 0.00 C ATOM 377 O ARG A 38 -9.787 -1.031 -2.388 1.00 0.00 O ATOM 378 CB ARG A 38 -9.051 1.533 -3.227 1.00 0.00 C ATOM 379 CG ARG A 38 -9.190 3.017 -3.541 1.00 0.00 C ATOM 380 CD ARG A 38 -10.617 3.515 -3.341 1.00 0.00 C ATOM 381 NE ARG A 38 -11.011 3.556 -1.930 1.00 0.00 N ATOM 382 CZ ARG A 38 -12.274 3.639 -1.512 1.00 0.00 C ATOM 383 NH1 ARG A 38 -13.268 3.681 -2.390 1.00 0.00 N1+ ATOM 384 NH2 ARG A 38 -12.539 3.686 -0.215 1.00 0.00 N ATOM 0 H ARG A 38 -7.122 1.288 -1.284 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.060 1.683 -1.356 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -8.087 1.182 -3.596 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -9.820 0.983 -3.770 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -8.515 3.587 -2.902 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -8.884 3.199 -4.571 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.712 4.513 -3.769 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -11.303 2.867 -3.887 1.00 0.00 H new ATOM 0 HE ARG A 38 -10.274 3.519 -1.225 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -13.067 3.650 -3.390 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -14.233 3.744 -2.065 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -11.777 3.659 0.463 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -13.505 3.750 0.106 1.00 0.00 H new