USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 228 hydrogens (19 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 NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 HYP C :(H bumps) USER MOD NoAdj-H: A 32 CGU HN2 : A 32 CGU N : A 31 HIS C :(H bumps) USER MOD NoAdj-H: A 32 CGU H : A 32 CGU N : A 31 HIS C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 146:sc= 0.0226 (180deg=0) USER MOD Single : A 3 SER OG : rot -152:sc= 1.28 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= 0.717 K(o=0.72,f=-5.6!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 9.028 10.002 3.674 1.00 0.00 N ATOM 2 CA ALA A 1 8.714 8.998 2.617 1.00 0.00 C ATOM 3 C ALA A 1 10.018 8.348 2.130 1.00 0.00 C ATOM 4 O ALA A 1 11.017 9.026 1.976 1.00 0.00 O ATOM 5 CB ALA A 1 8.007 9.690 1.440 1.00 0.00 C ATOM 0 H1 ALA A 1 8.360 10.797 3.607 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.945 9.558 4.611 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.998 10.353 3.542 1.00 0.00 H new ATOM 0 HA ALA A 1 8.057 8.231 3.027 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.779 8.954 0.669 1.00 0.00 H new ATOM 0 HB2 ALA A 1 7.082 10.148 1.790 1.00 0.00 H new ATOM 0 HB3 ALA A 1 8.659 10.459 1.026 1.00 0.00 H new ATOM 13 N CYS A 2 9.969 7.057 1.901 1.00 0.00 N ATOM 14 CA CYS A 2 11.163 6.301 1.427 1.00 0.00 C ATOM 15 C CYS A 2 10.860 5.421 0.203 1.00 0.00 C ATOM 16 O CYS A 2 9.722 5.266 -0.198 1.00 0.00 O ATOM 17 CB CYS A 2 11.656 5.431 2.575 1.00 0.00 C ATOM 18 SG CYS A 2 10.538 4.203 3.297 1.00 0.00 S ATOM 0 H CYS A 2 9.132 6.488 2.027 1.00 0.00 H new ATOM 0 HA CYS A 2 11.923 7.018 1.116 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.544 4.902 2.228 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.975 6.096 3.377 1.00 0.00 H new ATOM 23 N SER A 3 11.918 4.872 -0.342 1.00 0.00 N ATOM 24 CA SER A 3 11.819 3.980 -1.543 1.00 0.00 C ATOM 25 C SER A 3 11.990 2.538 -1.056 1.00 0.00 C ATOM 26 O SER A 3 12.662 2.315 -0.071 1.00 0.00 O ATOM 27 CB SER A 3 12.933 4.326 -2.541 1.00 0.00 C ATOM 28 OG SER A 3 12.347 5.319 -3.373 1.00 0.00 O ATOM 0 H SER A 3 12.868 5.007 0.003 1.00 0.00 H new ATOM 0 HA SER A 3 10.858 4.109 -2.042 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.821 4.702 -2.034 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.240 3.453 -3.116 1.00 0.00 H new ATOM 0 HG SER A 3 12.765 5.292 -4.259 1.00 0.00 H new ATOM 34 N GLY A 4 11.385 1.609 -1.751 1.00 0.00 N ATOM 35 CA GLY A 4 11.490 0.168 -1.355 1.00 0.00 C ATOM 36 C GLY A 4 12.509 -0.543 -2.243 1.00 0.00 C ATOM 37 O GLY A 4 13.048 0.049 -3.158 1.00 0.00 O ATOM 0 H GLY A 4 10.819 1.786 -2.581 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.789 0.090 -0.310 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.517 -0.315 -1.445 1.00 0.00 H new ATOM 41 N ARG A 5 12.748 -1.799 -1.952 1.00 0.00 N ATOM 42 CA ARG A 5 13.728 -2.589 -2.761 1.00 0.00 C ATOM 43 C ARG A 5 13.130 -2.832 -4.158 1.00 0.00 C ATOM 44 O ARG A 5 12.473 -3.823 -4.415 1.00 0.00 O ATOM 45 CB ARG A 5 14.006 -3.927 -2.024 1.00 0.00 C ATOM 46 CG ARG A 5 15.444 -4.392 -2.334 1.00 0.00 C ATOM 47 CD ARG A 5 15.651 -5.816 -1.799 1.00 0.00 C ATOM 48 NE ARG A 5 14.714 -6.720 -2.529 1.00 0.00 N ATOM 49 CZ ARG A 5 14.490 -7.928 -2.088 1.00 0.00 C ATOM 50 NH1 ARG A 5 15.434 -8.824 -2.182 1.00 0.00 N ATOM 51 NH2 ARG A 5 13.326 -8.199 -1.568 1.00 0.00 N ATOM 0 H ARG A 5 12.306 -2.311 -1.189 1.00 0.00 H new ATOM 0 HA ARG A 5 14.670 -2.053 -2.878 1.00 0.00 H new ATOM 0 HB2 ARG A 5 13.878 -3.797 -0.949 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.290 -4.685 -2.341 1.00 0.00 H new ATOM 0 HG2 ARG A 5 15.621 -4.367 -3.409 1.00 0.00 H new ATOM 0 HG3 ARG A 5 16.163 -3.713 -1.877 1.00 0.00 H new ATOM 0 HD2 ARG A 5 16.683 -6.134 -1.949 1.00 0.00 H new ATOM 0 HD3 ARG A 5 15.459 -5.853 -0.727 1.00 0.00 H new ATOM 0 HE ARG A 5 14.247 -6.393 -3.375 1.00 0.00 H new ATOM 0 HH11 ARG A 5 16.333 -8.576 -2.596 1.00 0.00 H new ATOM 0 HH12 ARG A 5 15.273 -9.772 -1.842 1.00 0.00 H new ATOM 0 HH21 ARG A 5 12.611 -7.474 -1.512 1.00 0.00 H new ATOM 0 HH22 ARG A 5 13.130 -9.137 -1.217 1.00 0.00 H new ATOM 65 N GLY A 6 13.397 -1.882 -5.014 1.00 0.00 N ATOM 66 CA GLY A 6 12.906 -1.920 -6.424 1.00 0.00 C ATOM 67 C GLY A 6 12.726 -0.493 -6.965 1.00 0.00 C ATOM 68 O GLY A 6 12.434 -0.308 -8.130 1.00 0.00 O ATOM 0 H GLY A 6 13.952 -1.057 -4.788 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.613 -2.466 -7.048 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.958 -2.457 -6.472 1.00 0.00 H new ATOM 72 N SER A 7 12.900 0.471 -6.093 1.00 0.00 N ATOM 73 CA SER A 7 12.764 1.914 -6.465 1.00 0.00 C ATOM 74 C SER A 7 14.052 2.598 -6.004 1.00 0.00 C ATOM 75 O SER A 7 14.590 2.233 -4.977 1.00 0.00 O ATOM 76 CB SER A 7 11.555 2.520 -5.737 1.00 0.00 C ATOM 77 OG SER A 7 10.447 1.785 -6.235 1.00 0.00 O ATOM 0 H SER A 7 13.137 0.312 -5.114 1.00 0.00 H new ATOM 0 HA SER A 7 12.611 2.042 -7.537 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.648 2.417 -4.656 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.455 3.585 -5.949 1.00 0.00 H new ATOM 0 HG SER A 7 9.623 2.111 -5.816 1.00 0.00 H new ATOM 83 N ARG A 8 14.518 3.560 -6.760 1.00 0.00 N ATOM 84 CA ARG A 8 15.773 4.279 -6.379 1.00 0.00 C ATOM 85 C ARG A 8 15.478 5.424 -5.412 1.00 0.00 C ATOM 86 O ARG A 8 14.366 5.582 -4.953 1.00 0.00 O ATOM 87 CB ARG A 8 16.442 4.828 -7.651 1.00 0.00 C ATOM 88 CG ARG A 8 15.489 5.755 -8.443 1.00 0.00 C ATOM 89 CD ARG A 8 15.219 5.163 -9.846 1.00 0.00 C ATOM 90 NE ARG A 8 14.553 6.212 -10.677 1.00 0.00 N ATOM 91 CZ ARG A 8 14.568 6.126 -11.982 1.00 0.00 C ATOM 92 NH1 ARG A 8 15.706 6.191 -12.618 1.00 0.00 N ATOM 93 NH2 ARG A 8 13.439 5.981 -12.618 1.00 0.00 N ATOM 0 H ARG A 8 14.083 3.879 -7.626 1.00 0.00 H new ATOM 0 HA ARG A 8 16.441 3.579 -5.877 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.343 5.378 -7.380 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.754 3.998 -8.286 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.550 5.872 -7.902 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.929 6.748 -8.537 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.153 4.846 -10.311 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.585 4.280 -9.770 1.00 0.00 H new ATOM 0 HE ARG A 8 14.085 6.998 -10.225 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.575 6.308 -12.097 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.726 6.125 -13.636 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.563 5.936 -12.098 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.432 5.912 -13.636 1.00 0.00 H new ATOM 107 N CYS A 9 16.502 6.187 -5.143 1.00 0.00 N ATOM 108 CA CYS A 9 16.388 7.346 -4.221 1.00 0.00 C ATOM 109 C CYS A 9 16.526 8.679 -4.992 1.00 0.00 C ATOM 110 O CYS A 9 17.220 8.728 -5.989 1.00 0.00 O ATOM 111 CB CYS A 9 17.489 7.235 -3.165 1.00 0.00 C ATOM 112 SG CYS A 9 19.190 7.543 -3.704 1.00 0.00 S ATOM 0 H CYS A 9 17.434 6.050 -5.535 1.00 0.00 H new ATOM 0 HA CYS A 9 15.407 7.336 -3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.258 7.934 -2.362 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.447 6.233 -2.737 1.00 0.00 H new HETATM 117 N HYP A 10 15.869 9.720 -4.521 1.00 0.00 N HETATM 118 CA HYP A 10 14.827 9.640 -3.465 1.00 0.00 C HETATM 119 C HYP A 10 13.496 9.087 -4.048 1.00 0.00 C HETATM 120 O HYP A 10 13.418 8.871 -5.242 1.00 0.00 O HETATM 121 CB HYP A 10 14.676 11.054 -2.926 1.00 0.00 C HETATM 122 CG HYP A 10 15.443 11.981 -3.920 1.00 0.00 C HETATM 123 CD HYP A 10 16.108 11.104 -4.994 1.00 0.00 C HETATM 124 OD1 HYP A 10 16.516 12.528 -3.166 1.00 0.00 O HETATM 0 HD23 HYP A 10 17.173 11.318 -5.082 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.667 11.272 -5.977 1.00 0.00 H new HETATM 0 HG HYP A 10 14.781 12.723 -4.366 1.00 0.00 H new HETATM 0 HD1 HYP A 10 17.045 13.125 -3.735 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.625 11.336 -2.862 1.00 0.00 H new HETATM 0 HB2 HYP A 10 15.089 11.134 -1.921 1.00 0.00 H new HETATM 0 HA HYP A 10 15.105 8.953 -2.665 1.00 0.00 H new HETATM 132 N HYP A 11 12.490 8.870 -3.218 1.00 0.00 N HETATM 133 CA HYP A 11 12.551 9.050 -1.736 1.00 0.00 C HETATM 134 C HYP A 11 13.646 8.138 -1.176 1.00 0.00 C HETATM 135 O HYP A 11 13.700 6.980 -1.536 1.00 0.00 O HETATM 136 CB HYP A 11 11.145 8.702 -1.223 1.00 0.00 C HETATM 137 CG HYP A 11 10.351 8.135 -2.429 1.00 0.00 C HETATM 138 CD HYP A 11 11.164 8.406 -3.709 1.00 0.00 C HETATM 139 OD1 HYP A 11 9.187 8.943 -2.531 1.00 0.00 O HETATM 0 HD23 HYP A 11 10.685 9.162 -4.331 1.00 0.00 H new HETATM 0 HD22 HYP A 11 11.259 7.506 -4.317 1.00 0.00 H new HETATM 0 HG HYP A 11 10.140 7.072 -2.309 1.00 0.00 H new HETATM 0 HD1 HYP A 11 8.639 8.634 -3.282 1.00 0.00 H new HETATM 0 HB3 HYP A 11 11.198 7.970 -0.418 1.00 0.00 H new HETATM 0 HB2 HYP A 11 10.652 9.586 -0.818 1.00 0.00 H new HETATM 0 HA HYP A 11 12.809 10.061 -1.422 1.00 0.00 H new ATOM 147 N GLN A 12 14.483 8.693 -0.328 1.00 0.00 N ATOM 148 CA GLN A 12 15.612 7.924 0.298 1.00 0.00 C ATOM 149 C GLN A 12 15.164 6.514 0.672 1.00 0.00 C ATOM 150 O GLN A 12 14.177 6.368 1.362 1.00 0.00 O ATOM 151 CB GLN A 12 16.090 8.667 1.561 1.00 0.00 C ATOM 152 CG GLN A 12 16.860 9.945 1.172 1.00 0.00 C ATOM 153 CD GLN A 12 17.446 10.578 2.441 1.00 0.00 C ATOM 154 OE1 GLN A 12 18.490 10.186 2.923 1.00 0.00 O ATOM 155 NE2 GLN A 12 16.802 11.559 3.015 1.00 0.00 N ATOM 0 H GLN A 12 14.430 9.669 -0.037 1.00 0.00 H new ATOM 0 HA GLN A 12 16.428 7.846 -0.421 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.234 8.926 2.185 1.00 0.00 H new ATOM 0 HB3 GLN A 12 16.731 8.015 2.154 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.657 9.705 0.468 1.00 0.00 H new ATOM 0 HG3 GLN A 12 16.194 10.649 0.673 1.00 0.00 H new ATOM 0 HE21 GLN A 12 15.925 11.895 2.617 1.00 0.00 H new ATOM 0 HE22 GLN A 12 17.176 11.989 3.861 1.00 0.00 H new ATOM 164 N CYS A 13 15.888 5.520 0.213 1.00 0.00 N ATOM 165 CA CYS A 13 15.502 4.114 0.536 1.00 0.00 C ATOM 166 C CYS A 13 15.233 3.907 2.029 1.00 0.00 C ATOM 167 O CYS A 13 15.943 4.399 2.884 1.00 0.00 O ATOM 168 CB CYS A 13 16.610 3.160 0.090 1.00 0.00 C ATOM 169 SG CYS A 13 17.573 3.596 -1.378 1.00 0.00 S ATOM 0 H CYS A 13 16.722 5.622 -0.366 1.00 0.00 H new ATOM 0 HA CYS A 13 14.576 3.905 0.000 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.305 3.044 0.922 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.158 2.184 -0.086 1.00 0.00 H new ATOM 174 N CYS A 14 14.184 3.166 2.256 1.00 0.00 N ATOM 175 CA CYS A 14 13.712 2.825 3.628 1.00 0.00 C ATOM 176 C CYS A 14 14.793 2.175 4.500 1.00 0.00 C ATOM 177 O CYS A 14 15.826 1.757 4.013 1.00 0.00 O ATOM 178 CB CYS A 14 12.499 1.894 3.477 1.00 0.00 C ATOM 179 SG CYS A 14 11.142 2.481 2.429 1.00 0.00 S ATOM 0 H CYS A 14 13.611 2.766 1.513 1.00 0.00 H new ATOM 0 HA CYS A 14 13.445 3.746 4.146 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.849 0.942 3.077 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.098 1.694 4.471 1.00 0.00 H new ATOM 184 N MET A 15 14.501 2.118 5.776 1.00 0.00 N ATOM 185 CA MET A 15 15.437 1.518 6.770 1.00 0.00 C ATOM 186 C MET A 15 15.820 0.090 6.368 1.00 0.00 C ATOM 187 O MET A 15 14.968 -0.754 6.163 1.00 0.00 O ATOM 188 CB MET A 15 14.744 1.529 8.151 1.00 0.00 C ATOM 189 CG MET A 15 15.748 1.190 9.275 1.00 0.00 C ATOM 190 SD MET A 15 16.102 -0.559 9.582 1.00 0.00 S ATOM 191 CE MET A 15 14.680 -0.948 10.634 1.00 0.00 C ATOM 0 H MET A 15 13.632 2.471 6.177 1.00 0.00 H new ATOM 0 HA MET A 15 16.358 2.100 6.809 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.305 2.510 8.334 1.00 0.00 H new ATOM 0 HB3 MET A 15 13.927 0.807 8.158 1.00 0.00 H new ATOM 0 HG2 MET A 15 16.690 1.688 9.046 1.00 0.00 H new ATOM 0 HG3 MET A 15 15.374 1.625 10.202 1.00 0.00 H new ATOM 0 HE1 MET A 15 14.722 -1.996 10.930 1.00 0.00 H new ATOM 0 HE2 MET A 15 14.703 -0.319 11.524 1.00 0.00 H new ATOM 0 HE3 MET A 15 13.758 -0.763 10.083 1.00 0.00 H new ATOM 201 N GLY A 16 17.108 -0.111 6.273 1.00 0.00 N ATOM 202 CA GLY A 16 17.670 -1.431 5.894 1.00 0.00 C ATOM 203 C GLY A 16 18.202 -1.363 4.464 1.00 0.00 C ATOM 204 O GLY A 16 19.163 -2.029 4.138 1.00 0.00 O ATOM 0 H GLY A 16 17.809 0.609 6.448 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.471 -1.708 6.579 1.00 0.00 H new ATOM 0 HA3 GLY A 16 16.903 -2.201 5.972 1.00 0.00 H new ATOM 208 N LEU A 17 17.561 -0.556 3.651 1.00 0.00 N ATOM 209 CA LEU A 17 17.979 -0.398 2.232 1.00 0.00 C ATOM 210 C LEU A 17 19.051 0.689 2.064 1.00 0.00 C ATOM 211 O LEU A 17 19.324 1.474 2.951 1.00 0.00 O ATOM 212 CB LEU A 17 16.792 0.016 1.336 1.00 0.00 C ATOM 213 CG LEU A 17 15.615 -0.986 1.308 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.591 -0.502 0.272 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.047 -2.428 0.959 1.00 0.00 C ATOM 0 H LEU A 17 16.754 0.006 3.921 1.00 0.00 H new ATOM 0 HA LEU A 17 18.373 -1.371 1.937 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.419 0.982 1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.156 0.155 0.318 1.00 0.00 H new ATOM 0 HG LEU A 17 15.190 -1.020 2.311 1.00 0.00 H new ATOM 0 HD11 LEU A 17 13.752 -1.197 0.238 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.231 0.488 0.551 1.00 0.00 H new ATOM 0 HD13 LEU A 17 15.062 -0.453 -0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.173 -3.079 0.957 1.00 0.00 H new ATOM 0 HD22 LEU A 17 16.511 -2.440 -0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.762 -2.783 1.701 1.00 0.00 H new ATOM 227 N ARG A 18 19.607 0.660 0.883 1.00 0.00 N ATOM 228 CA ARG A 18 20.669 1.598 0.434 1.00 0.00 C ATOM 229 C ARG A 18 20.366 1.876 -1.037 1.00 0.00 C ATOM 230 O ARG A 18 19.791 1.046 -1.713 1.00 0.00 O ATOM 231 CB ARG A 18 22.045 0.953 0.550 1.00 0.00 C ATOM 232 CG ARG A 18 21.959 -0.566 0.312 1.00 0.00 C ATOM 233 CD ARG A 18 23.351 -1.132 0.009 1.00 0.00 C ATOM 234 NE ARG A 18 23.681 -0.775 -1.400 1.00 0.00 N ATOM 235 CZ ARG A 18 24.582 -1.444 -2.072 1.00 0.00 C ATOM 236 NH1 ARG A 18 24.559 -2.749 -2.058 1.00 0.00 N ATOM 237 NH2 ARG A 18 25.479 -0.776 -2.741 1.00 0.00 N ATOM 0 H ARG A 18 19.347 -0.022 0.170 1.00 0.00 H new ATOM 0 HA ARG A 18 20.679 2.503 1.041 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.724 1.401 -0.175 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.461 1.148 1.539 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.542 -1.057 1.192 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.285 -0.774 -0.519 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.091 -0.717 0.693 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.363 -2.214 0.144 1.00 0.00 H new ATOM 0 HE ARG A 18 23.197 0.003 -1.847 1.00 0.00 H new ATOM 0 HH11 ARG A 18 23.841 -3.241 -1.525 1.00 0.00 H new ATOM 0 HH12 ARG A 18 25.259 -3.277 -2.580 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.467 0.244 -2.732 1.00 0.00 H new ATOM 0 HH22 ARG A 18 26.193 -1.273 -3.273 1.00 0.00 H new ATOM 251 N CYS A 19 20.774 3.031 -1.484 1.00 0.00 N ATOM 252 CA CYS A 19 20.539 3.432 -2.907 1.00 0.00 C ATOM 253 C CYS A 19 21.572 2.805 -3.865 1.00 0.00 C ATOM 254 O CYS A 19 22.694 3.266 -3.952 1.00 0.00 O ATOM 255 CB CYS A 19 20.597 4.968 -2.982 1.00 0.00 C ATOM 256 SG CYS A 19 19.863 5.779 -4.426 1.00 0.00 S ATOM 0 H CYS A 19 21.266 3.724 -0.921 1.00 0.00 H new ATOM 0 HA CYS A 19 19.562 3.066 -3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.108 5.364 -2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.644 5.265 -2.929 1.00 0.00 H new ATOM 261 N GLY A 20 21.163 1.765 -4.555 1.00 0.00 N ATOM 262 CA GLY A 20 22.078 1.080 -5.517 1.00 0.00 C ATOM 263 C GLY A 20 22.107 1.858 -6.835 1.00 0.00 C ATOM 264 O GLY A 20 21.168 1.774 -7.601 1.00 0.00 O ATOM 0 H GLY A 20 20.229 1.361 -4.490 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.082 1.016 -5.098 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.740 0.059 -5.692 1.00 0.00 H new ATOM 268 N ARG A 21 23.172 2.587 -7.057 1.00 0.00 N ATOM 269 CA ARG A 21 23.309 3.389 -8.310 1.00 0.00 C ATOM 270 C ARG A 21 23.303 2.482 -9.551 1.00 0.00 C ATOM 271 O ARG A 21 23.943 1.448 -9.565 1.00 0.00 O ATOM 272 CB ARG A 21 24.633 4.190 -8.248 1.00 0.00 C ATOM 273 CG ARG A 21 24.399 5.569 -7.585 1.00 0.00 C ATOM 274 CD ARG A 21 24.374 5.409 -6.058 1.00 0.00 C ATOM 275 NE ARG A 21 24.119 6.746 -5.448 1.00 0.00 N ATOM 276 CZ ARG A 21 24.410 6.955 -4.192 1.00 0.00 C ATOM 277 NH1 ARG A 21 23.957 6.128 -3.288 1.00 0.00 N ATOM 278 NH2 ARG A 21 25.144 7.986 -3.879 1.00 0.00 N ATOM 0 H ARG A 21 23.961 2.661 -6.415 1.00 0.00 H new ATOM 0 HA ARG A 21 22.461 4.070 -8.390 1.00 0.00 H new ATOM 0 HB2 ARG A 21 25.378 3.630 -7.683 1.00 0.00 H new ATOM 0 HB3 ARG A 21 25.031 4.326 -9.254 1.00 0.00 H new ATOM 0 HG2 ARG A 21 25.189 6.262 -7.875 1.00 0.00 H new ATOM 0 HG3 ARG A 21 23.458 5.995 -7.932 1.00 0.00 H new ATOM 0 HD2 ARG A 21 23.597 4.703 -5.763 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.322 5.005 -5.704 1.00 0.00 H new ATOM 0 HE ARG A 21 23.718 7.496 -6.011 1.00 0.00 H new ATOM 0 HH11 ARG A 21 23.384 5.332 -3.567 1.00 0.00 H new ATOM 0 HH12 ARG A 21 24.176 6.279 -2.303 1.00 0.00 H new ATOM 0 HH21 ARG A 21 25.481 8.613 -4.610 1.00 0.00 H new ATOM 0 HH22 ARG A 21 25.382 8.166 -2.903 1.00 0.00 H new ATOM 292 N GLY A 22 22.574 2.907 -10.550 1.00 0.00 N ATOM 293 CA GLY A 22 22.473 2.129 -11.822 1.00 0.00 C ATOM 294 C GLY A 22 21.763 2.977 -12.879 1.00 0.00 C ATOM 295 O GLY A 22 21.882 4.187 -12.873 1.00 0.00 O ATOM 0 H GLY A 22 22.036 3.774 -10.538 1.00 0.00 H new ATOM 0 HA2 GLY A 22 23.467 1.850 -12.171 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.923 1.203 -11.653 1.00 0.00 H new ATOM 299 N ASN A 23 21.052 2.326 -13.765 1.00 0.00 N ATOM 300 CA ASN A 23 20.318 3.074 -14.831 1.00 0.00 C ATOM 301 C ASN A 23 19.197 2.192 -15.435 1.00 0.00 C ATOM 302 O ASN A 23 19.474 1.380 -16.297 1.00 0.00 O ATOM 303 CB ASN A 23 21.335 3.501 -15.930 1.00 0.00 C ATOM 304 CG ASN A 23 20.919 4.872 -16.472 1.00 0.00 C ATOM 305 OD1 ASN A 23 20.050 4.984 -17.315 1.00 0.00 O ATOM 306 ND2 ASN A 23 21.514 5.938 -16.011 1.00 0.00 N ATOM 0 H ASN A 23 20.948 1.312 -13.796 1.00 0.00 H new ATOM 0 HA ASN A 23 19.849 3.961 -14.404 1.00 0.00 H new ATOM 0 HB2 ASN A 23 22.342 3.547 -15.516 1.00 0.00 H new ATOM 0 HB3 ASN A 23 21.354 2.766 -16.734 1.00 0.00 H new ATOM 0 HD21 ASN A 23 21.249 6.860 -16.358 1.00 0.00 H new ATOM 0 HD22 ASN A 23 22.244 5.849 -15.304 1.00 0.00 H new ATOM 313 N PRO A 24 17.967 2.352 -14.986 1.00 0.00 N ATOM 314 CA PRO A 24 17.569 3.234 -13.854 1.00 0.00 C ATOM 315 C PRO A 24 18.087 2.663 -12.525 1.00 0.00 C ATOM 316 O PRO A 24 18.050 1.464 -12.321 1.00 0.00 O ATOM 317 CB PRO A 24 16.045 3.302 -13.898 1.00 0.00 C ATOM 318 CG PRO A 24 15.572 2.160 -14.838 1.00 0.00 C ATOM 319 CD PRO A 24 16.812 1.636 -15.593 1.00 0.00 C ATOM 0 HA PRO A 24 17.997 4.233 -13.937 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.624 3.181 -12.900 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.712 4.271 -14.269 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.106 1.359 -14.264 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.823 2.527 -15.540 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.915 0.557 -15.481 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.739 1.840 -16.661 1.00 0.00 H new ATOM 327 N GLN A 25 18.556 3.538 -11.669 1.00 0.00 N ATOM 328 CA GLN A 25 19.087 3.103 -10.329 1.00 0.00 C ATOM 329 C GLN A 25 17.991 2.344 -9.551 1.00 0.00 C ATOM 330 O GLN A 25 16.834 2.390 -9.923 1.00 0.00 O ATOM 331 CB GLN A 25 19.528 4.334 -9.491 1.00 0.00 C ATOM 332 CG GLN A 25 20.218 5.417 -10.355 1.00 0.00 C ATOM 333 CD GLN A 25 19.283 6.624 -10.496 1.00 0.00 C ATOM 334 OE1 GLN A 25 18.249 6.542 -11.126 1.00 0.00 O ATOM 335 NE2 GLN A 25 19.603 7.755 -9.932 1.00 0.00 N ATOM 0 H GLN A 25 18.596 4.543 -11.838 1.00 0.00 H new ATOM 0 HA GLN A 25 19.945 2.453 -10.498 1.00 0.00 H new ATOM 0 HB2 GLN A 25 18.657 4.766 -8.998 1.00 0.00 H new ATOM 0 HB3 GLN A 25 20.211 4.010 -8.705 1.00 0.00 H new ATOM 0 HG2 GLN A 25 21.158 5.722 -9.894 1.00 0.00 H new ATOM 0 HG3 GLN A 25 20.461 5.014 -11.338 1.00 0.00 H new ATOM 0 HE21 GLN A 25 20.470 7.833 -9.401 1.00 0.00 H new ATOM 0 HE22 GLN A 25 18.986 8.562 -10.022 1.00 0.00 H new ATOM 344 N LYS A 26 18.381 1.671 -8.496 1.00 0.00 N ATOM 345 CA LYS A 26 17.400 0.896 -7.662 1.00 0.00 C ATOM 346 C LYS A 26 17.960 0.606 -6.261 1.00 0.00 C ATOM 347 O LYS A 26 19.114 0.243 -6.133 1.00 0.00 O ATOM 348 CB LYS A 26 17.079 -0.447 -8.367 1.00 0.00 C ATOM 349 CG LYS A 26 15.664 -0.414 -8.968 1.00 0.00 C ATOM 350 CD LYS A 26 15.402 -1.737 -9.718 1.00 0.00 C ATOM 351 CE LYS A 26 14.177 -1.586 -10.635 1.00 0.00 C ATOM 352 NZ LYS A 26 14.172 -2.678 -11.647 1.00 0.00 N ATOM 0 H LYS A 26 19.347 1.623 -8.171 1.00 0.00 H new ATOM 0 HA LYS A 26 16.497 1.497 -7.553 1.00 0.00 H new ATOM 0 HB2 LYS A 26 17.810 -0.636 -9.153 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.159 -1.267 -7.654 1.00 0.00 H new ATOM 0 HG2 LYS A 26 14.924 -0.276 -8.180 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.565 0.431 -9.650 1.00 0.00 H new ATOM 0 HD2 LYS A 26 16.277 -2.010 -10.308 1.00 0.00 H new ATOM 0 HD3 LYS A 26 15.235 -2.543 -9.004 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.262 -1.620 -10.044 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.200 -0.616 -11.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 13.343 -2.574 -12.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.039 -2.626 -12.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.130 -3.598 -11.164 1.00 0.00 H new ATOM 366 N CYS A 27 17.142 0.773 -5.247 1.00 0.00 N ATOM 367 CA CYS A 27 17.614 0.502 -3.865 1.00 0.00 C ATOM 368 C CYS A 27 17.653 -1.010 -3.634 1.00 0.00 C ATOM 369 O CYS A 27 16.838 -1.750 -4.151 1.00 0.00 O ATOM 370 CB CYS A 27 16.667 1.125 -2.819 1.00 0.00 C ATOM 371 SG CYS A 27 16.386 2.911 -2.862 1.00 0.00 S ATOM 0 H CYS A 27 16.174 1.084 -5.324 1.00 0.00 H new ATOM 0 HA CYS A 27 18.605 0.942 -3.754 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.698 0.635 -2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.054 0.874 -1.831 1.00 0.00 H new ATOM 376 N ILE A 28 18.622 -1.402 -2.854 1.00 0.00 N ATOM 377 CA ILE A 28 18.837 -2.830 -2.499 1.00 0.00 C ATOM 378 C ILE A 28 19.031 -2.818 -0.981 1.00 0.00 C ATOM 379 O ILE A 28 18.783 -1.801 -0.366 1.00 0.00 O ATOM 380 CB ILE A 28 20.098 -3.361 -3.210 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.349 -2.543 -2.796 1.00 0.00 C ATOM 382 CG2 ILE A 28 19.898 -3.383 -4.747 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.438 -1.149 -3.432 1.00 0.00 C ATOM 0 H ILE A 28 19.298 -0.764 -2.433 1.00 0.00 H new ATOM 0 HA ILE A 28 18.011 -3.474 -2.801 1.00 0.00 H new ATOM 0 HB ILE A 28 20.266 -4.390 -2.894 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.354 -2.434 -1.711 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.242 -3.108 -3.064 1.00 0.00 H new ATOM 0 HG21 ILE A 28 20.801 -3.761 -5.226 1.00 0.00 H new ATOM 0 HG22 ILE A 28 19.057 -4.031 -4.995 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.695 -2.373 -5.102 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.343 -0.649 -3.087 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.468 -1.245 -4.517 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.566 -0.561 -3.144 1.00 0.00 H new ATOM 395 N GLY A 29 19.471 -3.909 -0.413 1.00 0.00 N ATOM 396 CA GLY A 29 19.674 -3.955 1.060 1.00 0.00 C ATOM 397 C GLY A 29 21.146 -3.803 1.456 1.00 0.00 C ATOM 398 O GLY A 29 22.029 -4.336 0.813 1.00 0.00 O ATOM 0 H GLY A 29 19.698 -4.771 -0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.092 -3.162 1.528 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.293 -4.900 1.446 1.00 0.00 H new ATOM 402 N ALA A 30 21.342 -3.057 2.513 1.00 0.00 N ATOM 403 CA ALA A 30 22.701 -2.783 3.070 1.00 0.00 C ATOM 404 C ALA A 30 22.967 -3.887 4.096 1.00 0.00 C ATOM 405 O ALA A 30 24.059 -4.411 4.203 1.00 0.00 O ATOM 406 CB ALA A 30 22.698 -1.395 3.738 1.00 0.00 C ATOM 0 H ALA A 30 20.586 -2.610 3.032 1.00 0.00 H new ATOM 0 HA ALA A 30 23.475 -2.779 2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.686 -1.186 4.148 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.444 -0.636 2.998 1.00 0.00 H new ATOM 0 HB3 ALA A 30 21.962 -1.379 4.541 1.00 0.00 H new ATOM 412 N HIS A 31 21.917 -4.188 4.820 1.00 0.00 N ATOM 413 CA HIS A 31 21.952 -5.243 5.881 1.00 0.00 C ATOM 414 C HIS A 31 21.601 -6.586 5.208 1.00 0.00 C ATOM 415 O HIS A 31 20.834 -7.380 5.720 1.00 0.00 O ATOM 416 CB HIS A 31 20.917 -4.856 6.963 1.00 0.00 C ATOM 417 CG HIS A 31 21.273 -5.489 8.315 1.00 0.00 C ATOM 418 ND1 HIS A 31 20.975 -4.968 9.459 1.00 0.00 N ATOM 419 CD2 HIS A 31 21.938 -6.663 8.637 1.00 0.00 C ATOM 420 CE1 HIS A 31 21.404 -5.730 10.413 1.00 0.00 C ATOM 421 NE2 HIS A 31 22.009 -6.796 9.946 1.00 0.00 N ATOM 0 H HIS A 31 21.010 -3.732 4.716 1.00 0.00 H new ATOM 0 HA HIS A 31 22.930 -5.333 6.354 1.00 0.00 H new ATOM 0 HB2 HIS A 31 20.879 -3.771 7.064 1.00 0.00 H new ATOM 0 HB3 HIS A 31 19.924 -5.182 6.655 1.00 0.00 H new ATOM 0 HD2 HIS A 31 22.339 -7.365 7.920 1.00 0.00 H new ATOM 0 HE1 HIS A 31 21.279 -5.515 11.464 1.00 0.00 H new ATOM 0 HE2 HIS A 31 22.437 -7.555 10.476 1.00 0.00 H new HETATM 429 N CGU A 32 22.198 -6.780 4.058 1.00 0.00 N HETATM 430 CA CGU A 32 21.988 -8.013 3.247 1.00 0.00 C HETATM 431 C CGU A 32 23.336 -8.731 3.071 1.00 0.00 C HETATM 432 O CGU A 32 23.932 -8.699 2.011 1.00 0.00 O HETATM 433 CB CGU A 32 21.373 -7.546 1.902 1.00 0.00 C HETATM 434 CG CGU A 32 20.988 -8.734 0.968 1.00 0.00 C HETATM 435 CD1 CGU A 32 19.826 -9.509 1.610 1.00 0.00 C HETATM 436 CD2 CGU A 32 20.818 -8.196 -0.473 1.00 0.00 C HETATM 437 OE11 CGU A 32 20.123 -10.442 2.339 1.00 0.00 O HETATM 438 OE21 CGU A 32 21.341 -8.864 -1.350 1.00 0.00 O HETATM 0 HG CGU A 32 21.763 -9.492 0.861 1.00 0.00 H new HETATM 0 HB3 CGU A 32 20.486 -6.945 2.103 1.00 0.00 H new HETATM 0 HB2 CGU A 32 22.085 -6.901 1.387 1.00 0.00 H new HETATM 0 HA CGU A 32 21.316 -8.729 3.721 1.00 0.00 H new ATOM 444 N ASP A 33 23.777 -9.361 4.132 1.00 0.00 N ATOM 445 CA ASP A 33 25.079 -10.104 4.099 1.00 0.00 C ATOM 446 C ASP A 33 24.850 -11.565 3.680 1.00 0.00 C ATOM 447 O ASP A 33 25.516 -12.475 4.137 1.00 0.00 O ATOM 448 CB ASP A 33 25.715 -10.022 5.507 1.00 0.00 C ATOM 449 CG ASP A 33 27.242 -10.190 5.391 1.00 0.00 C ATOM 450 OD1 ASP A 33 27.870 -9.209 5.028 1.00 0.00 O ATOM 451 OD2 ASP A 33 27.694 -11.290 5.669 1.00 0.00 O ATOM 0 H ASP A 33 23.288 -9.394 5.027 1.00 0.00 H new ATOM 0 HA ASP A 33 25.752 -9.658 3.367 1.00 0.00 H new ATOM 0 HB2 ASP A 33 25.478 -9.064 5.970 1.00 0.00 H new ATOM 0 HB3 ASP A 33 25.301 -10.798 6.151 1.00 0.00 H new ATOM 456 N VAL A 34 23.893 -11.731 2.803 1.00 0.00 N ATOM 457 CA VAL A 34 23.533 -13.085 2.284 1.00 0.00 C ATOM 458 C VAL A 34 22.765 -12.948 0.950 1.00 0.00 C ATOM 459 O VAL A 34 22.939 -13.842 0.138 1.00 0.00 O ATOM 460 CB VAL A 34 22.668 -13.818 3.369 1.00 0.00 C ATOM 461 CG1 VAL A 34 21.363 -13.047 3.685 1.00 0.00 C ATOM 462 CG2 VAL A 34 22.326 -15.253 2.908 1.00 0.00 C ATOM 463 OXT VAL A 34 22.053 -11.965 0.813 1.00 0.00 O ATOM 0 H VAL A 34 23.335 -10.969 2.417 1.00 0.00 H new ATOM 0 HA VAL A 34 24.431 -13.672 2.089 1.00 0.00 H new ATOM 0 HB VAL A 34 23.263 -13.860 4.281 1.00 0.00 H new ATOM 0 HG11 VAL A 34 20.794 -13.589 4.441 1.00 0.00 H new ATOM 0 HG12 VAL A 34 21.609 -12.053 4.059 1.00 0.00 H new ATOM 0 HG13 VAL A 34 20.766 -12.955 2.778 1.00 0.00 H new ATOM 0 HG21 VAL A 34 21.726 -15.747 3.672 1.00 0.00 H new ATOM 0 HG22 VAL A 34 21.763 -15.211 1.975 1.00 0.00 H new ATOM 0 HG23 VAL A 34 23.247 -15.814 2.751 1.00 0.00 H new TER 473 VAL A 34