USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 198 hydrogens (7 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 6 DPR H : A 6 DPR N : A 5 CYS C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 158:sc= 0.0199 (180deg=0.000658) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= -0.308 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.468 K(o=-0.47,f=-4.3!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -168:sc= 1.26 USER MOD Single : A 19 LYS NZ :NH3+ -157:sc= 1.37 (180deg=0.555) USER MOD Single : A 20 LYS NZ :NH3+ -165:sc= -0.03 (180deg=-0.325) USER MOD Single : A 21 MET CE :methyl 167:sc= -0.0143 (180deg=-0.234) USER MOD Single : A 22 LYS NZ :NH3+ 160:sc= 1.27 (180deg=0.599) USER MOD Single : A 23 LYS NZ :NH3+ 158:sc= 0.576 (180deg=0.265) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.899 -4.674 6.087 1.00 0.00 N ATOM 2 CA CYS A 1 -2.266 -4.112 4.913 1.00 0.00 C ATOM 3 C CYS A 1 -3.028 -2.916 4.389 1.00 0.00 C ATOM 4 O CYS A 1 -3.839 -3.017 3.461 1.00 0.00 O ATOM 5 CB CYS A 1 -2.051 -5.171 3.837 1.00 0.00 C ATOM 6 SG CYS A 1 -0.806 -6.430 4.301 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.601 -5.664 6.202 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.619 -4.129 6.927 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.932 -4.634 5.977 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.281 -3.753 5.210 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.999 -5.667 3.630 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.738 -4.683 2.914 1.00 0.00 H new ATOM 13 N SER A 2 -2.801 -1.803 5.025 1.00 0.00 N ATOM 14 CA SER A 2 -3.399 -0.564 4.673 1.00 0.00 C ATOM 15 C SER A 2 -2.298 0.477 4.636 1.00 0.00 C ATOM 16 O SER A 2 -1.196 0.242 5.156 1.00 0.00 O ATOM 17 CB SER A 2 -4.458 -0.192 5.720 1.00 0.00 C ATOM 18 OG SER A 2 -5.445 -1.217 5.832 1.00 0.00 O ATOM 0 H SER A 2 -2.174 -1.739 5.827 1.00 0.00 H new ATOM 0 HA SER A 2 -3.890 -0.625 3.702 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.980 -0.035 6.687 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.934 0.749 5.443 1.00 0.00 H new ATOM 0 HG SER A 2 -6.109 -0.960 6.506 1.00 0.00 H new ATOM 24 N TYR A 3 -2.555 1.566 4.008 1.00 0.00 N ATOM 25 CA TYR A 3 -1.615 2.639 3.911 1.00 0.00 C ATOM 26 C TYR A 3 -2.392 3.936 3.955 1.00 0.00 C ATOM 27 O TYR A 3 -3.570 3.950 3.637 1.00 0.00 O ATOM 28 CB TYR A 3 -0.828 2.502 2.592 1.00 0.00 C ATOM 29 CG TYR A 3 0.156 3.610 2.323 1.00 0.00 C ATOM 30 CD1 TYR A 3 -0.176 4.657 1.482 1.00 0.00 C ATOM 31 CD2 TYR A 3 1.406 3.616 2.917 1.00 0.00 C ATOM 32 CE1 TYR A 3 0.698 5.675 1.244 1.00 0.00 C ATOM 33 CE2 TYR A 3 2.295 4.636 2.679 1.00 0.00 C ATOM 34 CZ TYR A 3 1.934 5.664 1.846 1.00 0.00 C ATOM 35 OH TYR A 3 2.806 6.681 1.615 1.00 0.00 O ATOM 0 H TYR A 3 -3.440 1.747 3.535 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.899 2.619 4.733 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.291 1.554 2.603 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.537 2.457 1.766 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.145 4.668 1.006 1.00 0.00 H new ATOM 0 HD2 TYR A 3 1.686 2.808 3.576 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.421 6.486 0.586 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.270 4.628 3.144 1.00 0.00 H new ATOM 0 HH TYR A 3 3.633 6.523 2.116 1.00 0.00 H new ATOM 45 N THR A 4 -1.779 4.994 4.376 1.00 0.00 N ATOM 46 CA THR A 4 -2.444 6.258 4.382 1.00 0.00 C ATOM 47 C THR A 4 -1.668 7.256 3.525 1.00 0.00 C ATOM 48 O THR A 4 -0.494 7.508 3.760 1.00 0.00 O ATOM 49 CB THR A 4 -2.597 6.784 5.813 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.172 5.739 6.631 1.00 0.00 O ATOM 51 CG2 THR A 4 -3.520 7.988 5.839 1.00 0.00 C ATOM 0 H THR A 4 -0.819 5.009 4.720 1.00 0.00 H new ATOM 0 HA THR A 4 -3.441 6.130 3.961 1.00 0.00 H new ATOM 0 HB THR A 4 -1.618 7.078 6.192 1.00 0.00 H new ATOM 0 HG1 THR A 4 -3.274 6.062 7.551 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.618 8.349 6.863 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.105 8.778 5.213 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.501 7.703 5.460 1.00 0.00 H new ATOM 59 N CYS A 5 -2.305 7.772 2.528 1.00 0.00 N ATOM 60 CA CYS A 5 -1.709 8.737 1.650 1.00 0.00 C ATOM 61 C CYS A 5 -2.443 10.046 1.879 1.00 0.00 C ATOM 62 O CYS A 5 -3.536 10.244 1.359 1.00 0.00 O ATOM 63 CB CYS A 5 -1.837 8.265 0.190 1.00 0.00 C ATOM 64 SG CYS A 5 -0.923 9.258 -1.037 1.00 0.00 S ATOM 0 H CYS A 5 -3.269 7.535 2.292 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.645 8.864 1.851 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.491 7.233 0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.892 8.264 -0.082 1.00 0.00 H new HETATM 69 N DPR A 6 -1.881 10.936 2.711 1.00 0.00 N HETATM 70 CA DPR A 6 -2.576 12.153 3.142 1.00 0.00 C HETATM 71 CB DPR A 6 -1.606 12.766 4.154 1.00 0.00 C HETATM 72 CG DPR A 6 -0.278 12.245 3.767 1.00 0.00 C HETATM 73 CD DPR A 6 -0.520 10.855 3.274 1.00 0.00 C HETATM 74 C DPR A 6 -3.888 11.775 3.852 1.00 0.00 C HETATM 75 O DPR A 6 -3.870 11.021 4.826 1.00 0.00 O HETATM 0 HG3 DPR A 6 0.175 12.863 2.991 1.00 0.00 H new HETATM 0 HG2 DPR A 6 0.406 12.246 4.616 1.00 0.00 H new HETATM 0 HD3 DPR A 6 -0.460 10.124 4.081 1.00 0.00 H new HETATM 0 HD2 DPR A 6 0.211 10.560 2.521 1.00 0.00 H new HETATM 0 HB3 DPR A 6 -1.630 13.855 4.116 1.00 0.00 H new HETATM 0 HB2 DPR A 6 -1.863 12.477 5.173 1.00 0.00 H new HETATM 0 HA DPR A 6 -2.829 12.822 2.320 1.00 0.00 H new ATOM 83 N PRO A 7 -5.034 12.249 3.363 1.00 0.00 N ATOM 84 CA PRO A 7 -6.328 11.896 3.934 1.00 0.00 C ATOM 85 C PRO A 7 -6.939 10.640 3.274 1.00 0.00 C ATOM 86 O PRO A 7 -8.068 10.247 3.582 1.00 0.00 O ATOM 87 CB PRO A 7 -7.173 13.126 3.612 1.00 0.00 C ATOM 88 CG PRO A 7 -6.629 13.630 2.309 1.00 0.00 C ATOM 89 CD PRO A 7 -5.173 13.215 2.248 1.00 0.00 C ATOM 0 HA PRO A 7 -6.265 11.654 4.995 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.229 12.870 3.528 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.089 13.880 4.395 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.185 13.211 1.471 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.724 14.714 2.244 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.927 12.758 1.290 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.508 14.069 2.374 1.00 0.00 H new ATOM 97 N GLN A 8 -6.192 10.020 2.389 1.00 0.00 N ATOM 98 CA GLN A 8 -6.668 8.876 1.639 1.00 0.00 C ATOM 99 C GLN A 8 -6.166 7.585 2.242 1.00 0.00 C ATOM 100 O GLN A 8 -4.956 7.361 2.331 1.00 0.00 O ATOM 101 CB GLN A 8 -6.175 8.953 0.192 1.00 0.00 C ATOM 102 CG GLN A 8 -6.592 10.204 -0.556 1.00 0.00 C ATOM 103 CD GLN A 8 -8.065 10.251 -0.900 1.00 0.00 C ATOM 104 OE1 GLN A 8 -8.919 9.689 -0.207 1.00 0.00 O ATOM 105 NE2 GLN A 8 -8.376 10.923 -1.965 1.00 0.00 N ATOM 0 H GLN A 8 -5.235 10.294 2.167 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.757 8.892 1.670 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.087 8.891 0.190 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.545 8.082 -0.350 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.342 11.077 0.048 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.012 10.276 -1.476 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.645 11.375 -2.514 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.351 11.000 -2.253 1.00 0.00 H new ATOM 114 N THR A 9 -7.062 6.757 2.666 1.00 0.00 N ATOM 115 CA THR A 9 -6.703 5.450 3.104 1.00 0.00 C ATOM 116 C THR A 9 -6.589 4.564 1.887 1.00 0.00 C ATOM 117 O THR A 9 -7.514 4.459 1.071 1.00 0.00 O ATOM 118 CB THR A 9 -7.700 4.887 4.142 1.00 0.00 C ATOM 119 OG1 THR A 9 -7.709 5.761 5.286 1.00 0.00 O ATOM 120 CG2 THR A 9 -7.299 3.483 4.595 1.00 0.00 C ATOM 0 H THR A 9 -8.059 6.966 2.719 1.00 0.00 H new ATOM 0 HA THR A 9 -5.744 5.489 3.620 1.00 0.00 H new ATOM 0 HB THR A 9 -8.687 4.829 3.683 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.339 5.419 5.954 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.021 3.116 5.325 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.281 2.814 3.734 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.309 3.516 5.049 1.00 0.00 H new ATOM 128 N TYR A 10 -5.450 4.003 1.744 1.00 0.00 N ATOM 129 CA TYR A 10 -5.101 3.211 0.635 1.00 0.00 C ATOM 130 C TYR A 10 -5.115 1.745 1.046 1.00 0.00 C ATOM 131 O TYR A 10 -4.559 1.378 2.089 1.00 0.00 O ATOM 132 CB TYR A 10 -3.705 3.642 0.182 1.00 0.00 C ATOM 133 CG TYR A 10 -3.224 2.965 -1.049 1.00 0.00 C ATOM 134 CD1 TYR A 10 -2.515 1.784 -0.983 1.00 0.00 C ATOM 135 CD2 TYR A 10 -3.475 3.515 -2.278 1.00 0.00 C ATOM 136 CE1 TYR A 10 -2.066 1.168 -2.123 1.00 0.00 C ATOM 137 CE2 TYR A 10 -3.036 2.911 -3.422 1.00 0.00 C ATOM 138 CZ TYR A 10 -2.330 1.735 -3.338 1.00 0.00 C ATOM 139 OH TYR A 10 -1.883 1.135 -4.474 1.00 0.00 O ATOM 0 H TYR A 10 -4.701 4.089 2.431 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.807 3.338 -0.186 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.707 4.719 0.013 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.998 3.448 0.989 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.311 1.338 -0.021 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.028 4.440 -2.344 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.510 0.244 -2.061 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.242 3.354 -4.385 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.155 1.664 -5.252 1.00 0.00 H new ATOM 149 N THR A 11 -5.727 0.934 0.244 1.00 0.00 N ATOM 150 CA THR A 11 -5.835 -0.470 0.501 1.00 0.00 C ATOM 151 C THR A 11 -5.251 -1.222 -0.690 1.00 0.00 C ATOM 152 O THR A 11 -5.272 -0.722 -1.830 1.00 0.00 O ATOM 153 CB THR A 11 -7.325 -0.860 0.701 1.00 0.00 C ATOM 154 OG1 THR A 11 -7.951 0.079 1.603 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.458 -2.264 1.286 1.00 0.00 C ATOM 0 H THR A 11 -6.174 1.232 -0.623 1.00 0.00 H new ATOM 0 HA THR A 11 -5.289 -0.728 1.408 1.00 0.00 H new ATOM 0 HB THR A 11 -7.812 -0.839 -0.274 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.892 -0.165 1.728 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.513 -2.507 1.414 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.999 -2.985 0.609 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.957 -2.304 2.253 1.00 0.00 H new ATOM 163 N PHE A 12 -4.684 -2.368 -0.435 1.00 0.00 N ATOM 164 CA PHE A 12 -4.140 -3.157 -1.483 1.00 0.00 C ATOM 165 C PHE A 12 -4.826 -4.517 -1.463 1.00 0.00 C ATOM 166 O PHE A 12 -4.984 -5.101 -0.388 1.00 0.00 O ATOM 167 CB PHE A 12 -2.631 -3.313 -1.319 1.00 0.00 C ATOM 168 CG PHE A 12 -1.964 -3.765 -2.572 1.00 0.00 C ATOM 169 CD1 PHE A 12 -1.560 -5.072 -2.736 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.776 -2.877 -3.600 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.973 -5.485 -3.910 1.00 0.00 C ATOM 172 CE2 PHE A 12 -1.187 -3.277 -4.778 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.784 -4.586 -4.936 1.00 0.00 C ATOM 0 H PHE A 12 -4.591 -2.771 0.498 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.314 -2.667 -2.441 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.203 -2.361 -1.006 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.428 -4.030 -0.524 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.706 -5.780 -1.934 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.094 -1.851 -3.484 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.661 -6.512 -4.027 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.041 -2.566 -5.578 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.323 -4.905 -5.859 1.00 0.00 H new ATOM 183 N PRO A 13 -5.280 -4.999 -2.638 1.00 0.00 N ATOM 184 CA PRO A 13 -5.986 -6.289 -2.792 1.00 0.00 C ATOM 185 C PRO A 13 -5.296 -7.460 -2.077 1.00 0.00 C ATOM 186 O PRO A 13 -5.910 -8.152 -1.260 1.00 0.00 O ATOM 187 CB PRO A 13 -5.970 -6.520 -4.302 1.00 0.00 C ATOM 188 CG PRO A 13 -5.935 -5.156 -4.890 1.00 0.00 C ATOM 189 CD PRO A 13 -5.162 -4.296 -3.927 1.00 0.00 C ATOM 0 HA PRO A 13 -6.980 -6.245 -2.348 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.101 -7.104 -4.604 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.853 -7.070 -4.628 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.457 -5.168 -5.870 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.944 -4.769 -5.032 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.120 -4.195 -4.231 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.577 -3.290 -3.871 1.00 0.00 H new ATOM 197 N THR A 14 -4.041 -7.677 -2.372 1.00 0.00 N ATOM 198 CA THR A 14 -3.307 -8.752 -1.771 1.00 0.00 C ATOM 199 C THR A 14 -2.339 -8.253 -0.687 1.00 0.00 C ATOM 200 O THR A 14 -1.322 -7.609 -0.976 1.00 0.00 O ATOM 201 CB THR A 14 -2.585 -9.579 -2.855 1.00 0.00 C ATOM 202 OG1 THR A 14 -2.009 -8.691 -3.836 1.00 0.00 O ATOM 203 CG2 THR A 14 -3.551 -10.536 -3.539 1.00 0.00 C ATOM 0 H THR A 14 -3.504 -7.115 -3.032 1.00 0.00 H new ATOM 0 HA THR A 14 -4.018 -9.406 -1.266 1.00 0.00 H new ATOM 0 HB THR A 14 -1.798 -10.163 -2.378 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.713 -9.210 -4.613 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.019 -11.108 -4.299 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.972 -11.218 -2.800 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.355 -9.968 -4.008 1.00 0.00 H new ATOM 211 N CYS A 15 -2.668 -8.555 0.559 1.00 0.00 N ATOM 212 CA CYS A 15 -1.886 -8.152 1.726 1.00 0.00 C ATOM 213 C CYS A 15 -0.451 -8.702 1.646 1.00 0.00 C ATOM 214 O CYS A 15 0.500 -8.059 2.090 1.00 0.00 O ATOM 215 CB CYS A 15 -2.610 -8.611 3.017 1.00 0.00 C ATOM 216 SG CYS A 15 -1.832 -8.155 4.626 1.00 0.00 S ATOM 0 H CYS A 15 -3.499 -9.096 0.796 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.804 -7.065 1.746 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.620 -8.201 3.002 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.706 -9.696 2.983 1.00 0.00 H new ATOM 221 N GLU A 16 -0.298 -9.863 1.033 1.00 0.00 N ATOM 222 CA GLU A 16 0.996 -10.463 0.837 1.00 0.00 C ATOM 223 C GLU A 16 1.888 -9.526 0.010 1.00 0.00 C ATOM 224 O GLU A 16 2.946 -9.071 0.478 1.00 0.00 O ATOM 225 CB GLU A 16 0.838 -11.800 0.115 1.00 0.00 C ATOM 226 CG GLU A 16 2.138 -12.535 -0.102 1.00 0.00 C ATOM 227 CD GLU A 16 2.797 -12.949 1.187 1.00 0.00 C ATOM 228 OE1 GLU A 16 3.371 -12.093 1.884 1.00 0.00 O ATOM 229 OE2 GLU A 16 2.772 -14.139 1.514 1.00 0.00 O ATOM 0 H GLU A 16 -1.073 -10.411 0.659 1.00 0.00 H new ATOM 0 HA GLU A 16 1.463 -10.631 1.807 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.165 -12.435 0.690 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.364 -11.626 -0.851 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.952 -13.420 -0.710 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.820 -11.898 -0.665 1.00 0.00 H new ATOM 236 N GLU A 17 1.400 -9.179 -1.166 1.00 0.00 N ATOM 237 CA GLU A 17 2.123 -8.349 -2.114 1.00 0.00 C ATOM 238 C GLU A 17 2.210 -6.917 -1.656 1.00 0.00 C ATOM 239 O GLU A 17 3.084 -6.194 -2.083 1.00 0.00 O ATOM 240 CB GLU A 17 1.455 -8.393 -3.458 1.00 0.00 C ATOM 241 CG GLU A 17 1.455 -9.747 -4.100 1.00 0.00 C ATOM 242 CD GLU A 17 0.719 -9.722 -5.391 1.00 0.00 C ATOM 243 OE1 GLU A 17 -0.459 -10.137 -5.414 1.00 0.00 O ATOM 244 OE2 GLU A 17 1.284 -9.269 -6.410 1.00 0.00 O ATOM 0 H GLU A 17 0.479 -9.469 -1.495 1.00 0.00 H new ATOM 0 HA GLU A 17 3.134 -8.749 -2.184 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.425 -8.054 -3.350 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.954 -7.688 -4.123 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.481 -10.074 -4.268 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.995 -10.472 -3.429 1.00 0.00 H new ATOM 251 N ALA A 18 1.313 -6.519 -0.773 1.00 0.00 N ATOM 252 CA ALA A 18 1.281 -5.161 -0.232 1.00 0.00 C ATOM 253 C ALA A 18 2.578 -4.776 0.501 1.00 0.00 C ATOM 254 O ALA A 18 2.818 -3.602 0.780 1.00 0.00 O ATOM 255 CB ALA A 18 0.082 -4.986 0.675 1.00 0.00 C ATOM 0 H ALA A 18 0.581 -7.126 -0.406 1.00 0.00 H new ATOM 0 HA ALA A 18 1.194 -4.483 -1.081 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.070 -3.971 1.071 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.832 -5.165 0.109 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.143 -5.696 1.500 1.00 0.00 H new ATOM 261 N LYS A 19 3.394 -5.760 0.817 1.00 0.00 N ATOM 262 CA LYS A 19 4.680 -5.508 1.440 1.00 0.00 C ATOM 263 C LYS A 19 5.741 -5.224 0.370 1.00 0.00 C ATOM 264 O LYS A 19 6.697 -4.474 0.595 1.00 0.00 O ATOM 265 CB LYS A 19 5.101 -6.691 2.306 1.00 0.00 C ATOM 266 CG LYS A 19 4.177 -6.952 3.484 1.00 0.00 C ATOM 267 CD LYS A 19 4.684 -8.090 4.365 1.00 0.00 C ATOM 268 CE LYS A 19 4.675 -9.434 3.646 1.00 0.00 C ATOM 269 NZ LYS A 19 3.313 -9.839 3.246 1.00 0.00 N ATOM 0 H LYS A 19 3.190 -6.746 0.653 1.00 0.00 H new ATOM 0 HA LYS A 19 4.586 -4.632 2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.144 -7.586 1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.109 -6.514 2.680 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.085 -6.045 4.081 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.180 -7.194 3.116 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.698 -7.865 4.695 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.065 -8.156 5.260 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.310 -9.376 2.762 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.103 -10.196 4.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.279 -10.872 3.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.636 -9.552 3.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.064 -9.379 2.347 1.00 0.00 H new ATOM 283 N LYS A 20 5.548 -5.794 -0.794 1.00 0.00 N ATOM 284 CA LYS A 20 6.460 -5.612 -1.906 1.00 0.00 C ATOM 285 C LYS A 20 6.036 -4.382 -2.683 1.00 0.00 C ATOM 286 O LYS A 20 6.861 -3.616 -3.170 1.00 0.00 O ATOM 287 CB LYS A 20 6.450 -6.856 -2.794 1.00 0.00 C ATOM 288 CG LYS A 20 7.362 -6.797 -4.003 1.00 0.00 C ATOM 289 CD LYS A 20 7.301 -8.104 -4.769 1.00 0.00 C ATOM 290 CE LYS A 20 8.089 -8.047 -6.057 1.00 0.00 C ATOM 291 NZ LYS A 20 7.545 -7.043 -6.989 1.00 0.00 N ATOM 0 H LYS A 20 4.754 -6.399 -1.002 1.00 0.00 H new ATOM 0 HA LYS A 20 7.478 -5.470 -1.543 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.733 -7.717 -2.188 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.430 -7.029 -3.137 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.065 -5.973 -4.652 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.386 -6.600 -3.686 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.688 -8.908 -4.143 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.261 -8.345 -4.991 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.130 -7.811 -5.836 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.079 -9.028 -6.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.937 -7.203 -7.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.509 -7.126 -7.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.805 -6.090 -6.663 1.00 0.00 H new ATOM 305 N MET A 21 4.742 -4.204 -2.788 1.00 0.00 N ATOM 306 CA MET A 21 4.179 -3.035 -3.392 1.00 0.00 C ATOM 307 C MET A 21 4.091 -1.946 -2.354 1.00 0.00 C ATOM 308 O MET A 21 3.138 -1.880 -1.543 1.00 0.00 O ATOM 309 CB MET A 21 2.804 -3.315 -4.013 1.00 0.00 C ATOM 310 CG MET A 21 2.126 -2.073 -4.596 1.00 0.00 C ATOM 311 SD MET A 21 3.090 -1.268 -5.898 1.00 0.00 S ATOM 312 CE MET A 21 3.093 -2.529 -7.167 1.00 0.00 C ATOM 0 H MET A 21 4.050 -4.874 -2.453 1.00 0.00 H new ATOM 0 HA MET A 21 4.827 -2.715 -4.208 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.916 -4.060 -4.801 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.154 -3.750 -3.253 1.00 0.00 H new ATOM 0 HG2 MET A 21 1.153 -2.355 -4.997 1.00 0.00 H new ATOM 0 HG3 MET A 21 1.945 -1.357 -3.794 1.00 0.00 H new ATOM 0 HE1 MET A 21 3.443 -2.100 -8.106 1.00 0.00 H new ATOM 0 HE2 MET A 21 3.755 -3.342 -6.870 1.00 0.00 H new ATOM 0 HE3 MET A 21 2.082 -2.914 -7.299 1.00 0.00 H new ATOM 322 N LYS A 22 5.103 -1.153 -2.318 1.00 0.00 N ATOM 323 CA LYS A 22 5.177 -0.070 -1.410 1.00 0.00 C ATOM 324 C LYS A 22 4.580 1.137 -2.065 1.00 0.00 C ATOM 325 O LYS A 22 4.472 1.197 -3.293 1.00 0.00 O ATOM 326 CB LYS A 22 6.613 0.163 -0.980 1.00 0.00 C ATOM 327 CG LYS A 22 7.201 -1.027 -0.247 1.00 0.00 C ATOM 328 CD LYS A 22 8.652 -0.810 0.082 1.00 0.00 C ATOM 329 CE LYS A 22 9.247 -2.004 0.811 1.00 0.00 C ATOM 330 NZ LYS A 22 9.118 -3.258 0.043 1.00 0.00 N ATOM 0 H LYS A 22 5.914 -1.242 -2.930 1.00 0.00 H new ATOM 0 HA LYS A 22 4.613 -0.291 -0.504 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.221 0.381 -1.858 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.658 1.041 -0.335 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.641 -1.203 0.671 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.096 -1.922 -0.861 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.210 -0.629 -0.836 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.756 0.082 0.699 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.301 -1.813 1.014 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.752 -2.120 1.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.808 -3.953 0.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.156 -3.637 0.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.299 -3.069 -0.964 1.00 0.00 H new ATOM 344 N LYS A 23 4.175 2.068 -1.282 1.00 0.00 N ATOM 345 CA LYS A 23 3.488 3.206 -1.793 1.00 0.00 C ATOM 346 C LYS A 23 4.393 4.395 -1.667 1.00 0.00 C ATOM 347 O LYS A 23 5.258 4.423 -0.791 1.00 0.00 O ATOM 348 CB LYS A 23 2.149 3.448 -1.048 1.00 0.00 C ATOM 349 CG LYS A 23 1.160 2.252 -1.006 1.00 0.00 C ATOM 350 CD LYS A 23 1.665 1.130 -0.095 1.00 0.00 C ATOM 351 CE LYS A 23 0.750 -0.067 -0.044 1.00 0.00 C ATOM 352 NZ LYS A 23 1.374 -1.155 0.733 1.00 0.00 N ATOM 0 H LYS A 23 4.308 2.067 -0.271 1.00 0.00 H new ATOM 0 HA LYS A 23 3.235 3.036 -2.840 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.376 3.741 -0.023 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.645 4.293 -1.517 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.188 2.596 -0.654 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.015 1.864 -2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.649 0.810 -0.439 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.792 1.523 0.914 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.201 0.213 0.408 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.533 -0.411 -1.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.637 -1.802 1.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.037 -1.678 0.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.888 -0.753 1.542 1.00 0.00 H new ATOM 366 N ARG A 24 4.232 5.352 -2.521 1.00 0.00 N ATOM 367 CA ARG A 24 5.086 6.501 -2.500 1.00 0.00 C ATOM 368 C ARG A 24 4.263 7.767 -2.458 1.00 0.00 C ATOM 369 O ARG A 24 3.770 8.244 -3.482 1.00 0.00 O ATOM 370 CB ARG A 24 6.050 6.462 -3.702 1.00 0.00 C ATOM 371 CG ARG A 24 7.088 7.589 -3.815 1.00 0.00 C ATOM 372 CD ARG A 24 7.977 7.718 -2.583 1.00 0.00 C ATOM 373 NE ARG A 24 7.374 8.576 -1.550 1.00 0.00 N ATOM 374 CZ ARG A 24 7.677 8.559 -0.249 1.00 0.00 C ATOM 375 NH1 ARG A 24 8.491 7.640 0.247 1.00 0.00 N ATOM 376 NH2 ARG A 24 7.143 9.456 0.553 1.00 0.00 N ATOM 0 H ARG A 24 3.515 5.364 -3.246 1.00 0.00 H new ATOM 0 HA ARG A 24 5.694 6.489 -1.596 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.585 5.513 -3.673 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.452 6.463 -4.613 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.714 7.410 -4.689 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.571 8.534 -3.982 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.164 6.728 -2.167 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.943 8.129 -2.876 1.00 0.00 H new ATOM 0 HE ARG A 24 6.663 9.241 -1.854 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.896 6.933 -0.366 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.713 7.639 1.242 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.503 10.157 0.180 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.369 9.450 1.548 1.00 0.00 H new ATOM 390 N CYS A 25 4.068 8.259 -1.266 1.00 0.00 N ATOM 391 CA CYS A 25 3.365 9.492 -1.044 1.00 0.00 C ATOM 392 C CYS A 25 4.242 10.377 -0.185 1.00 0.00 C ATOM 393 O CYS A 25 5.196 10.965 -0.727 1.00 0.00 O ATOM 394 CB CYS A 25 2.018 9.247 -0.356 1.00 0.00 C ATOM 395 SG CYS A 25 0.822 8.246 -1.303 1.00 0.00 S ATOM 396 OXT CYS A 25 4.049 10.439 1.046 1.00 0.00 O ATOM 0 H CYS A 25 4.397 7.810 -0.411 1.00 0.00 H new ATOM 0 HA CYS A 25 3.155 9.972 -2.000 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.202 8.754 0.599 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.562 10.212 -0.134 1.00 0.00 H new TER 401 CYS A 25