USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 Set 1.1: A 15 THR OG1 : rot 180:sc= -0.465 USER MOD Set 1.2: A 19 GLN :FLIP amide:sc= -0.255 F(o=-2.7,f=-0.72) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0524 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -14:sc= -0.818 USER MOD Single : A 12 ASN : amide:sc= -1.13 K(o=-1.1,f=-1.8!) USER MOD Single : A 17 LYS NZ :NH3+ -157:sc= 0.649 (180deg=0.266) USER MOD Single : A 21 MET CE :methyl -129:sc= -1.02 (180deg=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.478 -0.901 0.620 1.00 63.34 N ATOM 2 CA GLY A 1 -0.676 -2.089 0.394 1.00 64.34 C ATOM 3 C GLY A 1 -0.698 -2.537 -1.054 1.00 62.05 C ATOM 4 O GLY A 1 -1.693 -3.088 -1.526 1.00 4.22 O ATOM 0 H1 GLY A 1 -1.430 -0.636 1.624 1.00 63.34 H new ATOM 0 H2 GLY A 1 -1.113 -0.120 0.038 1.00 63.34 H new ATOM 0 H3 GLY A 1 -2.466 -1.095 0.360 1.00 63.34 H new ATOM 0 HA2 GLY A 1 0.353 -1.891 0.694 1.00 64.34 H new ATOM 0 HA3 GLY A 1 -1.043 -2.897 1.027 1.00 64.34 H new ATOM 8 N SER A 2 0.401 -2.299 -1.763 1.00 4.22 N ATOM 9 CA SER A 2 0.502 -2.676 -3.168 1.00 22.53 C ATOM 10 C SER A 2 1.172 -4.039 -3.317 1.00 60.12 C ATOM 11 O SER A 2 0.548 -5.007 -3.752 1.00 34.01 O ATOM 12 CB SER A 2 1.289 -1.620 -3.946 1.00 61.53 C ATOM 13 OG SER A 2 1.873 -0.671 -3.071 1.00 31.20 O ATOM 0 H SER A 2 1.234 -1.847 -1.387 1.00 4.22 H new ATOM 0 HA SER A 2 -0.507 -2.740 -3.576 1.00 22.53 H new ATOM 0 HB2 SER A 2 2.068 -2.104 -4.535 1.00 61.53 H new ATOM 0 HB3 SER A 2 0.627 -1.113 -4.648 1.00 61.53 H new ATOM 0 HG SER A 2 2.372 -0.008 -3.593 1.00 31.20 H new ATOM 19 N LYS A 3 2.448 -4.107 -2.954 1.00 3.12 N ATOM 20 CA LYS A 3 3.205 -5.350 -3.045 1.00 44.42 C ATOM 21 C LYS A 3 3.861 -5.687 -1.710 1.00 13.03 C ATOM 22 O LYS A 3 3.955 -4.840 -0.821 1.00 45.02 O ATOM 23 CB LYS A 3 4.273 -5.241 -4.136 1.00 71.43 C ATOM 24 CG LYS A 3 4.285 -6.420 -5.095 1.00 10.25 C ATOM 25 CD LYS A 3 5.645 -7.097 -5.129 1.00 11.22 C ATOM 26 CE LYS A 3 5.535 -8.546 -5.578 1.00 10.14 C ATOM 27 NZ LYS A 3 5.963 -8.722 -6.993 1.00 31.20 N ATOM 0 H LYS A 3 2.980 -3.315 -2.594 1.00 3.12 H new ATOM 0 HA LYS A 3 2.511 -6.151 -3.301 1.00 44.42 H new ATOM 0 HB2 LYS A 3 4.110 -4.324 -4.702 1.00 71.43 H new ATOM 0 HB3 LYS A 3 5.253 -5.155 -3.666 1.00 71.43 H new ATOM 0 HG2 LYS A 3 3.526 -7.142 -4.795 1.00 10.25 H new ATOM 0 HG3 LYS A 3 4.022 -6.079 -6.096 1.00 10.25 H new ATOM 0 HD2 LYS A 3 6.306 -6.555 -5.805 1.00 11.22 H new ATOM 0 HD3 LYS A 3 6.098 -7.055 -4.139 1.00 11.22 H new ATOM 0 HE2 LYS A 3 6.149 -9.174 -4.932 1.00 10.14 H new ATOM 0 HE3 LYS A 3 4.505 -8.884 -5.465 1.00 10.14 H new ATOM 0 HZ1 LYS A 3 5.873 -9.723 -7.261 1.00 31.20 H new ATOM 0 HZ2 LYS A 3 5.361 -8.143 -7.612 1.00 31.20 H new ATOM 0 HZ3 LYS A 3 6.954 -8.424 -7.096 1.00 31.20 H new ATOM 41 N LYS A 4 4.313 -6.929 -1.575 1.00 1.01 N ATOM 42 CA LYS A 4 4.962 -7.378 -0.349 1.00 64.53 C ATOM 43 C LYS A 4 6.301 -8.043 -0.655 1.00 2.31 C ATOM 44 O LYS A 4 6.423 -9.268 -0.678 1.00 12.42 O ATOM 45 CB LYS A 4 4.056 -8.355 0.404 1.00 65.44 C ATOM 46 CG LYS A 4 2.659 -7.817 0.656 1.00 32.24 C ATOM 47 CD LYS A 4 1.611 -8.605 -0.111 1.00 75.22 C ATOM 48 CE LYS A 4 0.321 -7.814 -0.266 1.00 10.41 C ATOM 49 NZ LYS A 4 0.378 -6.881 -1.426 1.00 21.42 N ATOM 0 H LYS A 4 4.242 -7.643 -2.300 1.00 1.01 H new ATOM 0 HA LYS A 4 5.144 -6.505 0.277 1.00 64.53 H new ATOM 0 HB2 LYS A 4 3.982 -9.282 -0.165 1.00 65.44 H new ATOM 0 HB3 LYS A 4 4.518 -8.604 1.359 1.00 65.44 H new ATOM 0 HG2 LYS A 4 2.439 -7.859 1.723 1.00 32.24 H new ATOM 0 HG3 LYS A 4 2.614 -6.768 0.363 1.00 32.24 H new ATOM 0 HD2 LYS A 4 1.999 -8.866 -1.095 1.00 75.22 H new ATOM 0 HD3 LYS A 4 1.405 -9.541 0.409 1.00 75.22 H new ATOM 0 HE2 LYS A 4 -0.514 -8.503 -0.395 1.00 10.41 H new ATOM 0 HE3 LYS A 4 0.130 -7.248 0.646 1.00 10.41 H new ATOM 0 HZ1 LYS A 4 -0.520 -6.361 -1.497 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 1.159 -6.207 -1.292 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 0.535 -7.423 -2.300 1.00 21.42 H new ATOM 63 N PRO A 5 7.331 -7.218 -0.894 1.00 42.50 N ATOM 64 CA PRO A 5 8.680 -7.703 -1.200 1.00 70.23 C ATOM 65 C PRO A 5 9.351 -8.350 0.006 1.00 2.15 C ATOM 66 O PRO A 5 10.433 -8.926 -0.107 1.00 21.20 O ATOM 67 CB PRO A 5 9.429 -6.434 -1.612 1.00 42.53 C ATOM 68 CG PRO A 5 8.702 -5.326 -0.931 1.00 34.42 C ATOM 69 CD PRO A 5 7.259 -5.747 -0.883 1.00 54.23 C ATOM 0 HA PRO A 5 8.670 -8.476 -1.968 1.00 70.23 H new ATOM 0 HB2 PRO A 5 10.473 -6.472 -1.301 1.00 42.53 H new ATOM 0 HB3 PRO A 5 9.423 -6.305 -2.694 1.00 42.53 H new ATOM 0 HG2 PRO A 5 9.094 -5.161 0.073 1.00 34.42 H new ATOM 0 HG3 PRO A 5 8.818 -4.390 -1.477 1.00 34.42 H new ATOM 0 HD2 PRO A 5 6.762 -5.376 0.013 1.00 54.23 H new ATOM 0 HD3 PRO A 5 6.701 -5.366 -1.738 1.00 54.23 H new ATOM 77 N VAL A 6 8.702 -8.251 1.162 1.00 22.14 N ATOM 78 CA VAL A 6 9.236 -8.828 2.390 1.00 31.15 C ATOM 79 C VAL A 6 8.183 -9.667 3.106 1.00 63.40 C ATOM 80 O VAL A 6 7.036 -9.255 3.278 1.00 3.55 O ATOM 81 CB VAL A 6 9.744 -7.735 3.349 1.00 20.25 C ATOM 82 CG1 VAL A 6 10.312 -8.358 4.616 1.00 41.32 C ATOM 83 CG2 VAL A 6 10.784 -6.864 2.661 1.00 71.21 C ATOM 0 H VAL A 6 7.806 -7.777 1.274 1.00 22.14 H new ATOM 0 HA VAL A 6 10.072 -9.466 2.103 1.00 31.15 H new ATOM 0 HB VAL A 6 8.902 -7.102 3.630 1.00 20.25 H new ATOM 0 HG11 VAL A 6 10.666 -7.571 5.281 1.00 41.32 H new ATOM 0 HG12 VAL A 6 9.535 -8.935 5.118 1.00 41.32 H new ATOM 0 HG13 VAL A 6 11.142 -9.015 4.358 1.00 41.32 H new ATOM 0 HG21 VAL A 6 11.132 -6.097 3.353 1.00 71.21 H new ATOM 0 HG22 VAL A 6 11.627 -7.481 2.350 1.00 71.21 H new ATOM 0 HG23 VAL A 6 10.340 -6.389 1.787 1.00 71.21 H new ATOM 93 N PRO A 7 8.580 -10.875 3.534 1.00 62.01 N ATOM 94 CA PRO A 7 7.686 -11.798 4.239 1.00 22.22 C ATOM 95 C PRO A 7 7.335 -11.309 5.640 1.00 3.30 C ATOM 96 O PRO A 7 7.144 -12.108 6.557 1.00 51.00 O ATOM 97 CB PRO A 7 8.500 -13.093 4.313 1.00 13.32 C ATOM 98 CG PRO A 7 9.921 -12.652 4.242 1.00 12.43 C ATOM 99 CD PRO A 7 9.933 -11.432 3.363 1.00 74.13 C ATOM 0 HA PRO A 7 6.729 -11.908 3.729 1.00 22.22 H new ATOM 0 HB2 PRO A 7 8.299 -13.634 5.237 1.00 13.32 H new ATOM 0 HB3 PRO A 7 8.252 -13.764 3.490 1.00 13.32 H new ATOM 0 HG2 PRO A 7 10.308 -12.422 5.235 1.00 12.43 H new ATOM 0 HG3 PRO A 7 10.553 -13.438 3.828 1.00 12.43 H new ATOM 0 HD2 PRO A 7 10.701 -10.723 3.671 1.00 74.13 H new ATOM 0 HD3 PRO A 7 10.134 -11.688 2.323 1.00 74.13 H new ATOM 107 N ILE A 8 7.252 -9.992 5.798 1.00 22.01 N ATOM 108 CA ILE A 8 6.923 -9.397 7.087 1.00 33.24 C ATOM 109 C ILE A 8 5.537 -9.830 7.554 1.00 0.03 C ATOM 110 O ILE A 8 4.796 -10.479 6.815 1.00 45.01 O ATOM 111 CB ILE A 8 6.975 -7.859 7.028 1.00 72.24 C ATOM 112 CG1 ILE A 8 6.377 -7.358 5.712 1.00 51.45 C ATOM 113 CG2 ILE A 8 8.407 -7.371 7.185 1.00 62.21 C ATOM 114 CD1 ILE A 8 5.011 -7.934 5.410 1.00 65.45 C ATOM 0 H ILE A 8 7.408 -9.317 5.049 1.00 22.01 H new ATOM 0 HA ILE A 8 7.671 -9.750 7.797 1.00 33.24 H new ATOM 0 HB ILE A 8 6.383 -7.458 7.851 1.00 72.24 H new ATOM 0 HG12 ILE A 8 6.304 -6.271 5.746 1.00 51.45 H new ATOM 0 HG13 ILE A 8 7.056 -7.607 4.896 1.00 51.45 H new ATOM 0 HG21 ILE A 8 8.427 -6.282 7.141 1.00 62.21 H new ATOM 0 HG22 ILE A 8 8.801 -7.703 8.145 1.00 62.21 H new ATOM 0 HG23 ILE A 8 9.020 -7.778 6.381 1.00 62.21 H new ATOM 0 HD11 ILE A 8 4.649 -7.535 4.463 1.00 65.45 H new ATOM 0 HD12 ILE A 8 5.081 -9.020 5.343 1.00 65.45 H new ATOM 0 HD13 ILE A 8 4.318 -7.663 6.206 1.00 65.45 H new ATOM 126 N ILE A 9 5.193 -9.465 8.785 1.00 54.14 N ATOM 127 CA ILE A 9 3.894 -9.813 9.349 1.00 45.11 C ATOM 128 C ILE A 9 2.868 -8.718 9.082 1.00 14.43 C ATOM 129 O ILE A 9 3.183 -7.529 9.142 1.00 52.20 O ATOM 130 CB ILE A 9 3.987 -10.055 10.867 1.00 63.40 C ATOM 131 CG1 ILE A 9 2.589 -10.219 11.466 1.00 52.12 C ATOM 132 CG2 ILE A 9 4.728 -8.911 11.542 1.00 51.41 C ATOM 133 CD1 ILE A 9 1.825 -11.397 10.904 1.00 73.15 C ATOM 0 H ILE A 9 5.795 -8.929 9.410 1.00 54.14 H new ATOM 0 HA ILE A 9 3.574 -10.734 8.861 1.00 45.11 H new ATOM 0 HB ILE A 9 4.546 -10.975 11.039 1.00 63.40 H new ATOM 0 HG12 ILE A 9 2.677 -10.335 12.546 1.00 52.12 H new ATOM 0 HG13 ILE A 9 2.018 -9.308 11.289 1.00 52.12 H new ATOM 0 HG21 ILE A 9 4.785 -9.097 12.614 1.00 51.41 H new ATOM 0 HG22 ILE A 9 5.735 -8.838 11.132 1.00 51.41 H new ATOM 0 HG23 ILE A 9 4.195 -7.977 11.364 1.00 51.41 H new ATOM 0 HD11 ILE A 9 0.843 -11.452 11.374 1.00 73.15 H new ATOM 0 HD12 ILE A 9 1.706 -11.273 9.828 1.00 73.15 H new ATOM 0 HD13 ILE A 9 2.375 -12.316 11.105 1.00 73.15 H new ATOM 145 N TYR A 10 1.638 -9.126 8.790 1.00 51.13 N ATOM 146 CA TYR A 10 0.564 -8.179 8.513 1.00 32.43 C ATOM 147 C TYR A 10 -0.710 -8.568 9.257 1.00 30.52 C ATOM 148 O TYR A 10 -1.121 -9.729 9.244 1.00 74.03 O ATOM 149 CB TYR A 10 0.289 -8.112 7.010 1.00 44.00 C ATOM 150 CG TYR A 10 -0.701 -9.148 6.528 1.00 23.22 C ATOM 151 CD1 TYR A 10 -0.303 -10.458 6.287 1.00 52.43 C ATOM 152 CD2 TYR A 10 -2.033 -8.818 6.313 1.00 0.04 C ATOM 153 CE1 TYR A 10 -1.204 -11.408 5.846 1.00 40.33 C ATOM 154 CE2 TYR A 10 -2.941 -9.762 5.874 1.00 1.20 C ATOM 155 CZ TYR A 10 -2.522 -11.055 5.641 1.00 23.14 C ATOM 156 OH TYR A 10 -3.423 -11.998 5.202 1.00 2.22 O ATOM 0 H TYR A 10 1.360 -10.106 8.739 1.00 51.13 H new ATOM 0 HA TYR A 10 0.882 -7.196 8.861 1.00 32.43 H new ATOM 0 HB2 TYR A 10 -0.087 -7.119 6.762 1.00 44.00 H new ATOM 0 HB3 TYR A 10 1.228 -8.241 6.471 1.00 44.00 H new ATOM 0 HD1 TYR A 10 0.728 -10.738 6.447 1.00 52.43 H new ATOM 0 HD2 TYR A 10 -2.365 -7.806 6.492 1.00 0.04 H new ATOM 0 HE1 TYR A 10 -0.878 -12.421 5.663 1.00 40.33 H new ATOM 0 HE2 TYR A 10 -3.974 -9.489 5.714 1.00 1.20 H new ATOM 0 HH TYR A 10 -2.939 -12.785 4.874 1.00 2.22 H new ATOM 166 N CYS A 11 -1.331 -7.589 9.906 1.00 71.02 N ATOM 167 CA CYS A 11 -2.558 -7.826 10.656 1.00 14.11 C ATOM 168 C CYS A 11 -3.785 -7.497 9.810 1.00 31.11 C ATOM 169 O CYS A 11 -4.000 -6.347 9.431 1.00 41.30 O ATOM 170 CB CYS A 11 -2.568 -6.988 11.936 1.00 54.30 C ATOM 171 SG CYS A 11 -1.405 -7.566 13.213 1.00 60.42 S ATOM 0 H CYS A 11 -1.004 -6.623 9.927 1.00 71.02 H new ATOM 0 HA CYS A 11 -2.594 -8.883 10.921 1.00 14.11 H new ATOM 0 HB2 CYS A 11 -2.329 -5.955 11.683 1.00 54.30 H new ATOM 0 HB3 CYS A 11 -3.576 -6.990 12.351 1.00 54.30 H new ATOM 176 N ASN A 12 -4.587 -8.517 9.519 1.00 45.44 N ATOM 177 CA ASN A 12 -5.792 -8.337 8.717 1.00 3.53 C ATOM 178 C ASN A 12 -7.014 -8.142 9.609 1.00 1.44 C ATOM 179 O ASN A 12 -7.633 -9.109 10.052 1.00 71.44 O ATOM 180 CB ASN A 12 -6.004 -9.542 7.799 1.00 4.11 C ATOM 181 CG ASN A 12 -6.340 -9.134 6.378 1.00 55.11 C ATOM 182 OD1 ASN A 12 -5.847 -8.123 5.877 1.00 71.52 O ATOM 183 ND2 ASN A 12 -7.185 -9.920 5.721 1.00 33.53 N ATOM 0 H ASN A 12 -4.424 -9.476 9.826 1.00 45.44 H new ATOM 0 HA ASN A 12 -5.662 -7.443 8.107 1.00 3.53 H new ATOM 0 HB2 ASN A 12 -5.103 -10.155 7.795 1.00 4.11 H new ATOM 0 HB3 ASN A 12 -6.808 -10.161 8.196 1.00 4.11 H new ATOM 0 HD21 ASN A 12 -7.450 -9.695 4.762 1.00 33.53 H new ATOM 0 HD22 ASN A 12 -7.569 -10.748 6.176 1.00 33.53 H new ATOM 190 N ARG A 13 -7.356 -6.884 9.869 1.00 4.31 N ATOM 191 CA ARG A 13 -8.503 -6.562 10.709 1.00 51.54 C ATOM 192 C ARG A 13 -9.745 -7.318 10.246 1.00 41.34 C ATOM 193 O ARG A 13 -10.608 -7.667 11.051 1.00 3.24 O ATOM 194 CB ARG A 13 -8.772 -5.056 10.686 1.00 41.32 C ATOM 195 CG ARG A 13 -9.978 -4.665 9.848 1.00 52.13 C ATOM 196 CD ARG A 13 -10.145 -3.155 9.781 1.00 3.22 C ATOM 197 NE ARG A 13 -10.887 -2.635 10.927 1.00 63.03 N ATOM 198 CZ ARG A 13 -12.185 -2.843 11.117 1.00 41.41 C ATOM 199 NH1 ARG A 13 -12.881 -3.556 10.242 1.00 3.13 N ATOM 200 NH2 ARG A 13 -12.789 -2.337 12.184 1.00 15.33 N ATOM 0 H ARG A 13 -6.855 -6.071 9.510 1.00 4.31 H new ATOM 0 HA ARG A 13 -8.272 -6.868 11.729 1.00 51.54 H new ATOM 0 HB2 ARG A 13 -8.922 -4.707 11.708 1.00 41.32 H new ATOM 0 HB3 ARG A 13 -7.891 -4.544 10.300 1.00 41.32 H new ATOM 0 HG2 ARG A 13 -9.867 -5.065 8.840 1.00 52.13 H new ATOM 0 HG3 ARG A 13 -10.877 -5.113 10.271 1.00 52.13 H new ATOM 0 HD2 ARG A 13 -9.163 -2.683 9.740 1.00 3.22 H new ATOM 0 HD3 ARG A 13 -10.665 -2.888 8.861 1.00 3.22 H new ATOM 0 HE ARG A 13 -10.381 -2.082 11.619 1.00 63.03 H new ATOM 0 HH11 ARG A 13 -12.420 -3.946 9.420 1.00 3.13 H new ATOM 0 HH12 ARG A 13 -13.878 -3.714 10.391 1.00 3.13 H new ATOM 0 HH21 ARG A 13 -12.257 -1.788 12.859 1.00 15.33 H new ATOM 0 HH22 ARG A 13 -13.786 -2.497 12.330 1.00 15.33 H new ATOM 214 N ARG A 14 -9.828 -7.567 8.943 1.00 53.32 N ATOM 215 CA ARG A 14 -10.965 -8.280 8.372 1.00 1.43 C ATOM 216 C ARG A 14 -11.161 -9.628 9.059 1.00 12.12 C ATOM 217 O ARG A 14 -12.286 -10.022 9.368 1.00 33.23 O ATOM 218 CB ARG A 14 -10.763 -8.485 6.870 1.00 74.11 C ATOM 219 CG ARG A 14 -10.753 -7.190 6.074 1.00 32.20 C ATOM 220 CD ARG A 14 -12.048 -6.413 6.257 1.00 25.45 C ATOM 221 NE ARG A 14 -12.395 -5.641 5.068 1.00 55.21 N ATOM 222 CZ ARG A 14 -11.732 -4.560 4.673 1.00 3.15 C ATOM 223 NH1 ARG A 14 -10.690 -4.127 5.370 1.00 12.51 N ATOM 224 NH2 ARG A 14 -12.109 -3.910 3.580 1.00 71.43 N ATOM 0 H ARG A 14 -9.122 -7.286 8.263 1.00 53.32 H new ATOM 0 HA ARG A 14 -11.859 -7.677 8.532 1.00 1.43 H new ATOM 0 HB2 ARG A 14 -9.821 -9.009 6.707 1.00 74.11 H new ATOM 0 HB3 ARG A 14 -11.556 -9.129 6.490 1.00 74.11 H new ATOM 0 HG2 ARG A 14 -9.911 -6.574 6.389 1.00 32.20 H new ATOM 0 HG3 ARG A 14 -10.607 -7.413 5.017 1.00 32.20 H new ATOM 0 HD2 ARG A 14 -12.857 -7.106 6.488 1.00 25.45 H new ATOM 0 HD3 ARG A 14 -11.950 -5.741 7.110 1.00 25.45 H new ATOM 0 HE ARG A 14 -13.191 -5.949 4.509 1.00 55.21 H new ATOM 0 HH11 ARG A 14 -10.397 -4.624 6.211 1.00 12.51 H new ATOM 0 HH12 ARG A 14 -10.182 -3.297 5.065 1.00 12.51 H new ATOM 0 HH21 ARG A 14 -12.910 -4.240 3.041 1.00 71.43 H new ATOM 0 HH22 ARG A 14 -11.598 -3.080 3.279 1.00 71.43 H new ATOM 238 N THR A 15 -10.059 -10.332 9.295 1.00 24.41 N ATOM 239 CA THR A 15 -10.109 -11.637 9.943 1.00 10.33 C ATOM 240 C THR A 15 -9.564 -11.566 11.365 1.00 1.51 C ATOM 241 O THR A 15 -9.402 -12.588 12.030 1.00 43.20 O ATOM 242 CB THR A 15 -9.310 -12.689 9.151 1.00 0.13 C ATOM 243 OG1 THR A 15 -8.099 -13.009 9.845 1.00 1.52 O ATOM 244 CG2 THR A 15 -8.982 -12.181 7.755 1.00 22.14 C ATOM 0 H THR A 15 -9.120 -10.020 9.047 1.00 24.41 H new ATOM 0 HA THR A 15 -11.157 -11.935 9.973 1.00 10.33 H new ATOM 0 HB THR A 15 -9.923 -13.586 9.059 1.00 0.13 H new ATOM 0 HG1 THR A 15 -7.598 -13.680 9.336 1.00 1.52 H new ATOM 0 HG21 THR A 15 -8.418 -12.941 7.215 1.00 22.14 H new ATOM 0 HG22 THR A 15 -9.907 -11.966 7.219 1.00 22.14 H new ATOM 0 HG23 THR A 15 -8.386 -11.271 7.830 1.00 22.14 H new ATOM 252 N GLY A 16 -9.283 -10.350 11.826 1.00 32.44 N ATOM 253 CA GLY A 16 -8.760 -10.169 13.168 1.00 44.14 C ATOM 254 C GLY A 16 -7.617 -11.115 13.477 1.00 62.40 C ATOM 255 O GLY A 16 -7.571 -11.717 14.551 1.00 54.55 O ATOM 0 H GLY A 16 -9.408 -9.488 11.295 1.00 32.44 H new ATOM 0 HA2 GLY A 16 -8.418 -9.141 13.286 1.00 44.14 H new ATOM 0 HA3 GLY A 16 -9.561 -10.324 13.891 1.00 44.14 H new ATOM 259 N LYS A 17 -6.691 -11.251 12.534 1.00 42.53 N ATOM 260 CA LYS A 17 -5.542 -12.131 12.709 1.00 21.03 C ATOM 261 C LYS A 17 -4.374 -11.681 11.838 1.00 64.32 C ATOM 262 O LYS A 17 -4.562 -11.272 10.692 1.00 71.43 O ATOM 263 CB LYS A 17 -5.922 -13.573 12.367 1.00 63.40 C ATOM 264 CG LYS A 17 -6.818 -14.229 13.403 1.00 14.42 C ATOM 265 CD LYS A 17 -7.063 -15.693 13.082 1.00 33.54 C ATOM 266 CE LYS A 17 -8.042 -15.856 11.929 1.00 2.53 C ATOM 267 NZ LYS A 17 -9.440 -15.547 12.340 1.00 25.45 N ATOM 0 H LYS A 17 -6.714 -10.762 11.639 1.00 42.53 H new ATOM 0 HA LYS A 17 -5.233 -12.081 13.753 1.00 21.03 H new ATOM 0 HB2 LYS A 17 -6.427 -13.587 11.401 1.00 63.40 H new ATOM 0 HB3 LYS A 17 -5.012 -14.164 12.260 1.00 63.40 H new ATOM 0 HG2 LYS A 17 -6.359 -14.144 14.388 1.00 14.42 H new ATOM 0 HG3 LYS A 17 -7.771 -13.701 13.448 1.00 14.42 H new ATOM 0 HD2 LYS A 17 -6.118 -16.174 12.829 1.00 33.54 H new ATOM 0 HD3 LYS A 17 -7.452 -16.200 13.965 1.00 33.54 H new ATOM 0 HE2 LYS A 17 -7.751 -15.199 11.110 1.00 2.53 H new ATOM 0 HE3 LYS A 17 -7.992 -16.877 11.552 1.00 2.53 H new ATOM 0 HZ1 LYS A 17 -10.104 -16.021 11.695 1.00 25.45 H new ATOM 0 HZ2 LYS A 17 -9.599 -15.884 13.311 1.00 25.45 H new ATOM 0 HZ3 LYS A 17 -9.594 -14.519 12.301 1.00 25.45 H new ATOM 281 N CYS A 18 -3.166 -11.761 12.388 1.00 54.34 N ATOM 282 CA CYS A 18 -1.967 -11.363 11.661 1.00 61.14 C ATOM 283 C CYS A 18 -1.301 -12.571 11.008 1.00 71.02 C ATOM 284 O CYS A 18 -1.132 -13.614 11.638 1.00 33.41 O ATOM 285 CB CYS A 18 -0.980 -10.670 12.603 1.00 74.32 C ATOM 286 SG CYS A 18 -1.744 -9.432 13.699 1.00 20.23 S ATOM 0 H CYS A 18 -2.992 -12.098 13.335 1.00 54.34 H new ATOM 0 HA CYS A 18 -2.262 -10.665 10.878 1.00 61.14 H new ATOM 0 HB2 CYS A 18 -0.486 -11.425 13.214 1.00 74.32 H new ATOM 0 HB3 CYS A 18 -0.206 -10.185 12.008 1.00 74.32 H new ATOM 291 N GLN A 19 -0.925 -12.420 9.742 1.00 74.31 N ATOM 292 CA GLN A 19 -0.279 -13.499 9.004 1.00 45.21 C ATOM 293 C GLN A 19 0.914 -12.976 8.210 1.00 60.12 C ATOM 294 O GLN A 19 1.248 -11.793 8.279 1.00 20.22 O ATOM 295 CB GLN A 19 -1.278 -14.172 8.062 1.00 53.21 C ATOM 296 CG GLN A 19 -2.565 -13.384 7.876 1.00 1.34 C ATOM 297 CD GLN A 19 -3.686 -13.879 8.768 1.00 13.12 C ATOM 298 OE1 GLN A 19 -3.326 -14.432 9.921 1.00 24.32 O flip ATOM 299 NE2 GLN A 19 -4.864 -13.766 8.425 1.00 54.34 N flip ATOM 0 H GLN A 19 -1.056 -11.562 9.207 1.00 74.31 H new ATOM 0 HA GLN A 19 0.080 -14.234 9.725 1.00 45.21 H new ATOM 0 HB2 GLN A 19 -0.807 -14.317 7.090 1.00 53.21 H new ATOM 0 HB3 GLN A 19 -1.520 -15.161 8.450 1.00 53.21 H new ATOM 0 HG2 GLN A 19 -2.376 -12.331 8.087 1.00 1.34 H new ATOM 0 HG3 GLN A 19 -2.879 -13.449 6.834 1.00 1.34 H new ATOM 0 HE21 GLN A 19 -5.095 -13.335 7.530 1.00 54.34 H new ATOM 0 HE22 GLN A 19 -5.608 -14.104 9.036 1.00 54.34 H new ATOM 308 N ARG A 20 1.552 -13.865 7.456 1.00 23.40 N ATOM 309 CA ARG A 20 2.709 -13.494 6.650 1.00 52.21 C ATOM 310 C ARG A 20 2.378 -13.561 5.162 1.00 44.23 C ATOM 311 O ARG A 20 1.959 -14.601 4.655 1.00 15.05 O ATOM 312 CB ARG A 20 3.891 -14.412 6.963 1.00 65.45 C ATOM 313 CG ARG A 20 3.597 -15.885 6.729 1.00 62.14 C ATOM 314 CD ARG A 20 4.281 -16.397 5.470 1.00 12.23 C ATOM 315 NE ARG A 20 5.651 -16.830 5.729 1.00 2.04 N ATOM 316 CZ ARG A 20 6.418 -17.426 4.823 1.00 54.45 C ATOM 317 NH1 ARG A 20 5.950 -17.657 3.604 1.00 61.24 N ATOM 318 NH2 ARG A 20 7.655 -17.791 5.134 1.00 13.51 N ATOM 0 H ARG A 20 1.287 -14.848 7.386 1.00 23.40 H new ATOM 0 HA ARG A 20 2.980 -12.468 6.899 1.00 52.21 H new ATOM 0 HB2 ARG A 20 4.741 -14.118 6.348 1.00 65.45 H new ATOM 0 HB3 ARG A 20 4.185 -14.270 8.003 1.00 65.45 H new ATOM 0 HG2 ARG A 20 3.933 -16.465 7.588 1.00 62.14 H new ATOM 0 HG3 ARG A 20 2.520 -16.033 6.645 1.00 62.14 H new ATOM 0 HD2 ARG A 20 3.709 -17.229 5.060 1.00 12.23 H new ATOM 0 HD3 ARG A 20 4.286 -15.611 4.715 1.00 12.23 H new ATOM 0 HE ARG A 20 6.041 -16.666 6.657 1.00 2.04 H new ATOM 0 HH11 ARG A 20 5.000 -17.377 3.361 1.00 61.24 H new ATOM 0 HH12 ARG A 20 6.540 -18.115 2.909 1.00 61.24 H new ATOM 0 HH21 ARG A 20 8.019 -17.614 6.070 1.00 13.51 H new ATOM 0 HH22 ARG A 20 8.242 -18.249 4.437 1.00 13.51 H new ATOM 332 N MET A 21 2.571 -12.444 4.467 1.00 34.13 N ATOM 333 CA MET A 21 2.294 -12.377 3.037 1.00 14.21 C ATOM 334 C MET A 21 3.573 -12.121 2.247 1.00 0.50 C ATOM 335 O MET A 21 4.022 -10.980 2.126 1.00 61.14 O ATOM 336 CB MET A 21 1.271 -11.277 2.745 1.00 1.22 C ATOM 337 CG MET A 21 1.543 -9.981 3.492 1.00 40.25 C ATOM 338 SD MET A 21 0.255 -8.746 3.232 1.00 73.31 S ATOM 339 CE MET A 21 1.053 -7.282 3.885 1.00 54.32 C ATOM 0 H MET A 21 2.918 -11.574 4.871 1.00 34.13 H new ATOM 0 HA MET A 21 1.883 -13.337 2.726 1.00 14.21 H new ATOM 0 HB2 MET A 21 1.263 -11.075 1.674 1.00 1.22 H new ATOM 0 HB3 MET A 21 0.277 -11.637 3.009 1.00 1.22 H new ATOM 0 HG2 MET A 21 1.629 -10.192 4.558 1.00 40.25 H new ATOM 0 HG3 MET A 21 2.501 -9.574 3.169 1.00 40.25 H new ATOM 0 HE1 MET A 21 0.390 -6.795 4.600 1.00 54.32 H new ATOM 0 HE2 MET A 21 1.980 -7.565 4.383 1.00 54.32 H new ATOM 0 HE3 MET A 21 1.275 -6.594 3.069 1.00 54.32 H new TER 349 MET A 21