USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=4 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 10 TYR OH : rot 130:sc= 0 USER MOD Set 1.2: A 17 LYS NZ :NH3+ 170:sc= 0.108 (180deg=0.0772) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot -25:sc= 0.982 USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.633 1.157 -1.019 1.00 30.24 N ATOM 2 CA GLY A 1 2.214 2.314 -1.674 1.00 23.13 C ATOM 3 C GLY A 1 3.593 2.650 -1.141 1.00 12.25 C ATOM 4 O GLY A 1 3.845 3.779 -0.720 1.00 53.52 O ATOM 0 H1 GLY A 1 0.691 0.968 -1.418 1.00 30.24 H new ATOM 0 H2 GLY A 1 2.245 0.329 -1.169 1.00 30.24 H new ATOM 0 H3 GLY A 1 1.546 1.343 0.001 1.00 30.24 H new ATOM 0 HA2 GLY A 1 2.278 2.127 -2.746 1.00 23.13 H new ATOM 0 HA3 GLY A 1 1.556 3.173 -1.539 1.00 23.13 H new ATOM 8 N SER A 2 4.488 1.667 -1.156 1.00 14.51 N ATOM 9 CA SER A 2 5.847 1.863 -0.665 1.00 13.30 C ATOM 10 C SER A 2 6.869 1.514 -1.742 1.00 60.41 C ATOM 11 O SER A 2 7.712 2.334 -2.105 1.00 3.23 O ATOM 12 CB SER A 2 6.089 1.010 0.581 1.00 25.51 C ATOM 13 OG SER A 2 5.095 0.009 0.715 1.00 22.32 O ATOM 0 H SER A 2 4.296 0.727 -1.503 1.00 14.51 H new ATOM 0 HA SER A 2 5.965 2.915 -0.405 1.00 13.30 H new ATOM 0 HB2 SER A 2 7.073 0.544 0.521 1.00 25.51 H new ATOM 0 HB3 SER A 2 6.091 1.646 1.466 1.00 25.51 H new ATOM 0 HG SER A 2 5.273 -0.524 1.518 1.00 22.32 H new ATOM 19 N LYS A 3 6.788 0.289 -2.250 1.00 71.34 N ATOM 20 CA LYS A 3 7.704 -0.172 -3.287 1.00 73.31 C ATOM 21 C LYS A 3 6.948 -0.888 -4.402 1.00 13.10 C ATOM 22 O LYS A 3 5.871 -1.442 -4.180 1.00 20.22 O ATOM 23 CB LYS A 3 8.756 -1.108 -2.688 1.00 11.03 C ATOM 24 CG LYS A 3 9.369 -0.588 -1.399 1.00 34.12 C ATOM 25 CD LYS A 3 10.622 -1.362 -1.025 1.00 40.45 C ATOM 26 CE LYS A 3 11.175 -0.912 0.318 1.00 2.21 C ATOM 27 NZ LYS A 3 11.912 0.378 0.211 1.00 72.01 N ATOM 0 H LYS A 3 6.097 -0.403 -1.960 1.00 71.34 H new ATOM 0 HA LYS A 3 8.201 0.700 -3.711 1.00 73.31 H new ATOM 0 HB2 LYS A 3 8.300 -2.079 -2.498 1.00 11.03 H new ATOM 0 HB3 LYS A 3 9.548 -1.266 -3.420 1.00 11.03 H new ATOM 0 HG2 LYS A 3 9.613 0.468 -1.511 1.00 34.12 H new ATOM 0 HG3 LYS A 3 8.640 -0.663 -0.592 1.00 34.12 H new ATOM 0 HD2 LYS A 3 10.395 -2.427 -0.988 1.00 40.45 H new ATOM 0 HD3 LYS A 3 11.380 -1.224 -1.796 1.00 40.45 H new ATOM 0 HE2 LYS A 3 10.357 -0.805 1.030 1.00 2.21 H new ATOM 0 HE3 LYS A 3 11.842 -1.679 0.712 1.00 2.21 H new ATOM 0 HZ1 LYS A 3 12.273 0.650 1.148 1.00 72.01 H new ATOM 0 HZ2 LYS A 3 12.708 0.269 -0.449 1.00 72.01 H new ATOM 0 HZ3 LYS A 3 11.270 1.117 -0.140 1.00 72.01 H new ATOM 41 N LYS A 4 7.519 -0.874 -5.602 1.00 13.43 N ATOM 42 CA LYS A 4 6.901 -1.523 -6.751 1.00 71.45 C ATOM 43 C LYS A 4 7.736 -2.711 -7.219 1.00 42.22 C ATOM 44 O LYS A 4 8.486 -2.628 -8.192 1.00 25.11 O ATOM 45 CB LYS A 4 6.730 -0.524 -7.897 1.00 50.54 C ATOM 46 CG LYS A 4 5.637 0.503 -7.651 1.00 65.44 C ATOM 47 CD LYS A 4 6.076 1.896 -8.071 1.00 71.54 C ATOM 48 CE LYS A 4 4.904 2.865 -8.097 1.00 20.32 C ATOM 49 NZ LYS A 4 5.348 4.276 -7.926 1.00 34.01 N ATOM 0 H LYS A 4 8.410 -0.420 -5.803 1.00 13.43 H new ATOM 0 HA LYS A 4 5.920 -1.888 -6.446 1.00 71.45 H new ATOM 0 HB2 LYS A 4 7.675 -0.005 -8.059 1.00 50.54 H new ATOM 0 HB3 LYS A 4 6.505 -1.070 -8.813 1.00 50.54 H new ATOM 0 HG2 LYS A 4 4.741 0.221 -8.203 1.00 65.44 H new ATOM 0 HG3 LYS A 4 5.372 0.507 -6.594 1.00 65.44 H new ATOM 0 HD2 LYS A 4 6.837 2.262 -7.382 1.00 71.54 H new ATOM 0 HD3 LYS A 4 6.535 1.852 -9.059 1.00 71.54 H new ATOM 0 HE2 LYS A 4 4.370 2.764 -9.042 1.00 20.32 H new ATOM 0 HE3 LYS A 4 4.201 2.607 -7.305 1.00 20.32 H new ATOM 0 HZ1 LYS A 4 4.521 4.906 -7.949 1.00 34.01 H new ATOM 0 HZ2 LYS A 4 5.835 4.378 -7.013 1.00 34.01 H new ATOM 0 HZ3 LYS A 4 5.999 4.531 -8.696 1.00 34.01 H new ATOM 63 N PRO A 5 7.604 -3.843 -6.513 1.00 21.42 N ATOM 64 CA PRO A 5 8.338 -5.070 -6.839 1.00 14.11 C ATOM 65 C PRO A 5 7.853 -5.707 -8.137 1.00 22.33 C ATOM 66 O PRO A 5 8.632 -6.320 -8.868 1.00 13.23 O ATOM 67 CB PRO A 5 8.042 -5.987 -5.650 1.00 35.13 C ATOM 68 CG PRO A 5 6.742 -5.499 -5.110 1.00 35.53 C ATOM 69 CD PRO A 5 6.728 -4.014 -5.342 1.00 11.24 C ATOM 0 HA PRO A 5 9.400 -4.881 -6.994 1.00 14.11 H new ATOM 0 HB2 PRO A 5 7.975 -7.030 -5.961 1.00 35.13 H new ATOM 0 HB3 PRO A 5 8.830 -5.928 -4.899 1.00 35.13 H new ATOM 0 HG2 PRO A 5 5.904 -5.981 -5.615 1.00 35.53 H new ATOM 0 HG3 PRO A 5 6.649 -5.729 -4.049 1.00 35.53 H new ATOM 0 HD2 PRO A 5 5.720 -3.647 -5.537 1.00 11.24 H new ATOM 0 HD3 PRO A 5 7.104 -3.469 -4.476 1.00 11.24 H new ATOM 77 N VAL A 6 6.562 -5.559 -8.418 1.00 24.12 N ATOM 78 CA VAL A 6 5.974 -6.119 -9.629 1.00 25.12 C ATOM 79 C VAL A 6 5.067 -5.106 -10.318 1.00 61.32 C ATOM 80 O VAL A 6 3.994 -4.760 -9.824 1.00 52.04 O ATOM 81 CB VAL A 6 5.164 -7.393 -9.322 1.00 43.43 C ATOM 82 CG1 VAL A 6 4.774 -8.101 -10.611 1.00 5.22 C ATOM 83 CG2 VAL A 6 5.955 -8.321 -8.413 1.00 1.45 C ATOM 0 H VAL A 6 5.904 -5.056 -7.823 1.00 24.12 H new ATOM 0 HA VAL A 6 6.799 -6.374 -10.294 1.00 25.12 H new ATOM 0 HB VAL A 6 4.250 -7.105 -8.802 1.00 43.43 H new ATOM 0 HG11 VAL A 6 4.203 -8.999 -10.375 1.00 5.22 H new ATOM 0 HG12 VAL A 6 4.166 -7.434 -11.223 1.00 5.22 H new ATOM 0 HG13 VAL A 6 5.674 -8.378 -11.161 1.00 5.22 H new ATOM 0 HG21 VAL A 6 5.368 -9.216 -8.207 1.00 1.45 H new ATOM 0 HG22 VAL A 6 6.887 -8.604 -8.903 1.00 1.45 H new ATOM 0 HG23 VAL A 6 6.178 -7.810 -7.477 1.00 1.45 H new ATOM 93 N PRO A 7 5.506 -4.619 -11.488 1.00 50.03 N ATOM 94 CA PRO A 7 4.748 -3.639 -12.272 1.00 72.30 C ATOM 95 C PRO A 7 3.485 -4.238 -12.883 1.00 3.41 C ATOM 96 O PRO A 7 3.119 -5.375 -12.584 1.00 51.32 O ATOM 97 CB PRO A 7 5.730 -3.228 -13.371 1.00 44.52 C ATOM 98 CG PRO A 7 6.651 -4.390 -13.511 1.00 25.12 C ATOM 99 CD PRO A 7 6.776 -4.987 -12.136 1.00 71.34 C ATOM 0 HA PRO A 7 4.401 -2.807 -11.659 1.00 72.30 H new ATOM 0 HB2 PRO A 7 5.212 -3.019 -14.307 1.00 44.52 H new ATOM 0 HB3 PRO A 7 6.273 -2.323 -13.098 1.00 44.52 H new ATOM 0 HG2 PRO A 7 6.255 -5.119 -14.218 1.00 25.12 H new ATOM 0 HG3 PRO A 7 7.623 -4.074 -13.889 1.00 25.12 H new ATOM 0 HD2 PRO A 7 6.907 -6.068 -12.178 1.00 71.34 H new ATOM 0 HD3 PRO A 7 7.634 -4.582 -11.599 1.00 71.34 H new ATOM 107 N ILE A 8 2.825 -3.466 -13.739 1.00 52.32 N ATOM 108 CA ILE A 8 1.604 -3.921 -14.393 1.00 22.11 C ATOM 109 C ILE A 8 1.812 -4.080 -15.895 1.00 54.13 C ATOM 110 O ILE A 8 2.201 -3.134 -16.582 1.00 34.44 O ATOM 111 CB ILE A 8 0.437 -2.947 -14.147 1.00 51.03 C ATOM 112 CG1 ILE A 8 0.937 -1.501 -14.174 1.00 35.03 C ATOM 113 CG2 ILE A 8 -0.240 -3.255 -12.820 1.00 22.20 C ATOM 114 CD1 ILE A 8 -0.121 -0.504 -14.593 1.00 0.12 C ATOM 0 H ILE A 8 3.115 -2.522 -13.996 1.00 52.32 H new ATOM 0 HA ILE A 8 1.355 -4.889 -13.959 1.00 22.11 H new ATOM 0 HB ILE A 8 -0.296 -3.073 -14.944 1.00 51.03 H new ATOM 0 HG12 ILE A 8 1.305 -1.234 -13.183 1.00 35.03 H new ATOM 0 HG13 ILE A 8 1.783 -1.430 -14.858 1.00 35.03 H new ATOM 0 HG21 ILE A 8 -1.063 -2.558 -12.661 1.00 22.20 H new ATOM 0 HG22 ILE A 8 -0.626 -4.274 -12.836 1.00 22.20 H new ATOM 0 HG23 ILE A 8 0.483 -3.154 -12.011 1.00 22.20 H new ATOM 0 HD11 ILE A 8 0.303 0.500 -14.590 1.00 0.12 H new ATOM 0 HD12 ILE A 8 -0.472 -0.746 -15.596 1.00 0.12 H new ATOM 0 HD13 ILE A 8 -0.958 -0.547 -13.896 1.00 0.12 H new ATOM 126 N ILE A 9 1.548 -5.280 -16.400 1.00 33.53 N ATOM 127 CA ILE A 9 1.703 -5.562 -17.821 1.00 75.04 C ATOM 128 C ILE A 9 0.557 -6.425 -18.339 1.00 32.11 C ATOM 129 O ILE A 9 0.107 -7.349 -17.661 1.00 73.31 O ATOM 130 CB ILE A 9 3.038 -6.273 -18.113 1.00 15.45 C ATOM 131 CG1 ILE A 9 2.783 -7.682 -18.651 1.00 44.02 C ATOM 132 CG2 ILE A 9 3.894 -6.326 -16.856 1.00 71.32 C ATOM 133 CD1 ILE A 9 2.406 -7.710 -20.116 1.00 20.13 C ATOM 0 H ILE A 9 1.225 -6.073 -15.846 1.00 33.53 H new ATOM 0 HA ILE A 9 1.693 -4.601 -18.335 1.00 75.04 H new ATOM 0 HB ILE A 9 3.577 -5.707 -18.873 1.00 15.45 H new ATOM 0 HG12 ILE A 9 3.678 -8.286 -18.503 1.00 44.02 H new ATOM 0 HG13 ILE A 9 1.986 -8.145 -18.070 1.00 44.02 H new ATOM 0 HG21 ILE A 9 4.834 -6.831 -17.077 1.00 71.32 H new ATOM 0 HG22 ILE A 9 4.099 -5.312 -16.512 1.00 71.32 H new ATOM 0 HG23 ILE A 9 3.363 -6.873 -16.077 1.00 71.32 H new ATOM 0 HD11 ILE A 9 2.240 -8.741 -20.429 1.00 20.13 H new ATOM 0 HD12 ILE A 9 1.494 -7.133 -20.268 1.00 20.13 H new ATOM 0 HD13 ILE A 9 3.212 -7.276 -20.708 1.00 20.13 H new ATOM 145 N TYR A 10 0.090 -6.119 -19.544 1.00 44.52 N ATOM 146 CA TYR A 10 -1.004 -6.866 -20.153 1.00 44.32 C ATOM 147 C TYR A 10 -0.527 -7.618 -21.392 1.00 5.11 C ATOM 148 O TYR A 10 0.406 -7.189 -22.072 1.00 62.52 O ATOM 149 CB TYR A 10 -2.149 -5.922 -20.525 1.00 65.14 C ATOM 150 CG TYR A 10 -2.027 -5.341 -21.916 1.00 63.20 C ATOM 151 CD1 TYR A 10 -1.242 -4.220 -22.155 1.00 45.12 C ATOM 152 CD2 TYR A 10 -2.697 -5.913 -22.990 1.00 51.44 C ATOM 153 CE1 TYR A 10 -1.128 -3.685 -23.424 1.00 24.11 C ATOM 154 CE2 TYR A 10 -2.588 -5.385 -24.263 1.00 21.54 C ATOM 155 CZ TYR A 10 -1.802 -4.272 -24.474 1.00 53.33 C ATOM 156 OH TYR A 10 -1.692 -3.743 -25.740 1.00 10.21 O ATOM 0 H TYR A 10 0.452 -5.358 -20.119 1.00 44.52 H new ATOM 0 HA TYR A 10 -1.363 -7.593 -19.425 1.00 44.32 H new ATOM 0 HB2 TYR A 10 -3.093 -6.461 -20.447 1.00 65.14 H new ATOM 0 HB3 TYR A 10 -2.187 -5.107 -19.802 1.00 65.14 H new ATOM 0 HD1 TYR A 10 -0.712 -3.759 -21.335 1.00 45.12 H new ATOM 0 HD2 TYR A 10 -3.313 -6.785 -22.828 1.00 51.44 H new ATOM 0 HE1 TYR A 10 -0.515 -2.812 -23.592 1.00 24.11 H new ATOM 0 HE2 TYR A 10 -3.115 -5.842 -25.087 1.00 21.54 H new ATOM 0 HH TYR A 10 -1.469 -4.456 -26.374 1.00 10.21 H new ATOM 166 N CYS A 11 -1.174 -8.742 -21.679 1.00 61.21 N ATOM 167 CA CYS A 11 -0.818 -9.556 -22.835 1.00 72.01 C ATOM 168 C CYS A 11 -2.046 -10.264 -23.401 1.00 11.14 C ATOM 169 O CYS A 11 -2.743 -10.984 -22.687 1.00 55.33 O ATOM 170 CB CYS A 11 0.246 -10.586 -22.452 1.00 45.10 C ATOM 171 SG CYS A 11 1.092 -11.346 -23.875 1.00 72.14 S ATOM 0 H CYS A 11 -1.948 -9.110 -21.127 1.00 61.21 H new ATOM 0 HA CYS A 11 -0.415 -8.895 -23.602 1.00 72.01 H new ATOM 0 HB2 CYS A 11 0.989 -10.105 -21.816 1.00 45.10 H new ATOM 0 HB3 CYS A 11 -0.221 -11.372 -21.859 1.00 45.10 H new ATOM 176 N ASN A 12 -2.303 -10.054 -24.687 1.00 52.55 N ATOM 177 CA ASN A 12 -3.447 -10.671 -25.349 1.00 42.13 C ATOM 178 C ASN A 12 -2.989 -11.634 -26.441 1.00 12.33 C ATOM 179 O ASN A 12 -2.873 -11.256 -27.607 1.00 21.22 O ATOM 180 CB ASN A 12 -4.356 -9.597 -25.950 1.00 12.24 C ATOM 181 CG ASN A 12 -5.676 -9.479 -25.213 1.00 35.32 C ATOM 182 OD1 ASN A 12 -6.470 -10.420 -25.184 1.00 24.44 O ATOM 183 ND2 ASN A 12 -5.918 -8.319 -24.613 1.00 60.32 N ATOM 0 H ASN A 12 -1.735 -9.461 -25.292 1.00 52.55 H new ATOM 0 HA ASN A 12 -4.006 -11.235 -24.602 1.00 42.13 H new ATOM 0 HB2 ASN A 12 -3.843 -8.636 -25.927 1.00 12.24 H new ATOM 0 HB3 ASN A 12 -4.547 -9.831 -26.997 1.00 12.24 H new ATOM 0 HD21 ASN A 12 -6.790 -8.181 -24.102 1.00 60.32 H new ATOM 0 HD22 ASN A 12 -5.232 -7.566 -24.663 1.00 60.32 H new ATOM 190 N ARG A 13 -2.732 -12.879 -26.054 1.00 5.21 N ATOM 191 CA ARG A 13 -2.286 -13.896 -26.999 1.00 11.31 C ATOM 192 C ARG A 13 -3.328 -14.115 -28.092 1.00 63.42 C ATOM 193 O ARG A 13 -3.035 -14.706 -29.132 1.00 35.42 O ATOM 194 CB ARG A 13 -2.010 -15.213 -26.271 1.00 43.50 C ATOM 195 CG ARG A 13 -1.101 -15.061 -25.062 1.00 63.12 C ATOM 196 CD ARG A 13 0.068 -16.032 -25.119 1.00 44.12 C ATOM 197 NE ARG A 13 0.827 -16.049 -23.872 1.00 3.44 N ATOM 198 CZ ARG A 13 1.697 -17.001 -23.553 1.00 43.43 C ATOM 199 NH1 ARG A 13 1.917 -18.008 -24.387 1.00 4.20 N ATOM 200 NH2 ARG A 13 2.350 -16.946 -22.399 1.00 75.10 N ATOM 0 H ARG A 13 -2.825 -13.208 -25.093 1.00 5.21 H new ATOM 0 HA ARG A 13 -1.364 -13.546 -27.464 1.00 11.31 H new ATOM 0 HB2 ARG A 13 -2.957 -15.647 -25.951 1.00 43.50 H new ATOM 0 HB3 ARG A 13 -1.557 -15.917 -26.969 1.00 43.50 H new ATOM 0 HG2 ARG A 13 -0.725 -14.039 -25.014 1.00 63.12 H new ATOM 0 HG3 ARG A 13 -1.674 -15.232 -24.151 1.00 63.12 H new ATOM 0 HD2 ARG A 13 -0.304 -17.035 -25.331 1.00 44.12 H new ATOM 0 HD3 ARG A 13 0.728 -15.756 -25.941 1.00 44.12 H new ATOM 0 HE ARG A 13 0.681 -15.288 -23.209 1.00 3.44 H new ATOM 0 HH11 ARG A 13 1.418 -18.053 -25.275 1.00 4.20 H new ATOM 0 HH12 ARG A 13 2.585 -18.738 -24.140 1.00 4.20 H new ATOM 0 HH21 ARG A 13 2.184 -16.172 -21.756 1.00 75.10 H new ATOM 0 HH22 ARG A 13 3.018 -17.678 -22.155 1.00 75.10 H new ATOM 214 N ARG A 14 -4.543 -13.636 -27.849 1.00 72.12 N ATOM 215 CA ARG A 14 -5.628 -13.782 -28.812 1.00 13.42 C ATOM 216 C ARG A 14 -5.391 -12.901 -30.035 1.00 74.13 C ATOM 217 O ARG A 14 -5.580 -13.335 -31.172 1.00 54.44 O ATOM 218 CB ARG A 14 -6.966 -13.422 -28.163 1.00 11.13 C ATOM 219 CG ARG A 14 -7.262 -14.213 -26.899 1.00 51.00 C ATOM 220 CD ARG A 14 -7.574 -15.668 -27.213 1.00 10.22 C ATOM 221 NE ARG A 14 -8.670 -16.181 -26.396 1.00 15.01 N ATOM 222 CZ ARG A 14 -8.887 -17.475 -26.186 1.00 13.43 C ATOM 223 NH1 ARG A 14 -8.087 -18.381 -26.729 1.00 60.22 N ATOM 224 NH2 ARG A 14 -9.906 -17.863 -25.430 1.00 73.50 N ATOM 0 H ARG A 14 -4.801 -13.144 -26.994 1.00 72.12 H new ATOM 0 HA ARG A 14 -5.656 -14.823 -29.135 1.00 13.42 H new ATOM 0 HB2 ARG A 14 -6.970 -12.358 -27.925 1.00 11.13 H new ATOM 0 HB3 ARG A 14 -7.767 -13.591 -28.883 1.00 11.13 H new ATOM 0 HG2 ARG A 14 -6.406 -14.160 -26.227 1.00 51.00 H new ATOM 0 HG3 ARG A 14 -8.106 -13.763 -26.376 1.00 51.00 H new ATOM 0 HD2 ARG A 14 -7.832 -15.764 -28.268 1.00 10.22 H new ATOM 0 HD3 ARG A 14 -6.683 -16.274 -27.047 1.00 10.22 H new ATOM 0 HE ARG A 14 -9.304 -15.509 -25.963 1.00 15.01 H new ATOM 0 HH11 ARG A 14 -7.302 -18.086 -27.310 1.00 60.22 H new ATOM 0 HH12 ARG A 14 -8.256 -19.374 -26.566 1.00 60.22 H new ATOM 0 HH21 ARG A 14 -10.523 -17.168 -25.010 1.00 73.50 H new ATOM 0 HH22 ARG A 14 -10.072 -18.856 -25.269 1.00 73.50 H new ATOM 238 N THR A 15 -4.977 -11.661 -29.794 1.00 62.15 N ATOM 239 CA THR A 15 -4.716 -10.719 -30.875 1.00 43.03 C ATOM 240 C THR A 15 -3.225 -10.423 -30.999 1.00 74.52 C ATOM 241 O THR A 15 -2.818 -9.541 -31.753 1.00 52.13 O ATOM 242 CB THR A 15 -5.474 -9.395 -30.662 1.00 61.21 C ATOM 243 OG1 THR A 15 -5.064 -8.433 -31.640 1.00 53.03 O ATOM 244 CG2 THR A 15 -5.222 -8.846 -29.266 1.00 44.22 C ATOM 0 H THR A 15 -4.815 -11.286 -28.859 1.00 62.15 H new ATOM 0 HA THR A 15 -5.069 -11.188 -31.794 1.00 43.03 H new ATOM 0 HB THR A 15 -6.541 -9.591 -30.771 1.00 61.21 H new ATOM 0 HG1 THR A 15 -4.163 -8.652 -31.957 1.00 53.03 H new ATOM 0 HG21 THR A 15 -5.767 -7.911 -29.139 1.00 44.22 H new ATOM 0 HG22 THR A 15 -5.562 -9.568 -28.524 1.00 44.22 H new ATOM 0 HG23 THR A 15 -4.155 -8.665 -29.133 1.00 44.22 H new ATOM 252 N GLY A 16 -2.415 -11.169 -30.254 1.00 2.22 N ATOM 253 CA GLY A 16 -0.978 -10.971 -30.296 1.00 23.24 C ATOM 254 C GLY A 16 -0.580 -9.540 -29.993 1.00 72.11 C ATOM 255 O GLY A 16 -0.140 -8.809 -30.880 1.00 42.15 O ATOM 0 H GLY A 16 -2.728 -11.906 -29.623 1.00 2.22 H new ATOM 0 HA2 GLY A 16 -0.502 -11.637 -29.577 1.00 23.24 H new ATOM 0 HA3 GLY A 16 -0.605 -11.247 -31.282 1.00 23.24 H new ATOM 259 N LYS A 17 -0.737 -9.137 -28.737 1.00 21.23 N ATOM 260 CA LYS A 17 -0.392 -7.784 -28.318 1.00 42.20 C ATOM 261 C LYS A 17 -0.195 -7.715 -26.807 1.00 20.30 C ATOM 262 O LYS A 17 -1.110 -8.011 -26.037 1.00 43.14 O ATOM 263 CB LYS A 17 -1.484 -6.801 -28.746 1.00 34.33 C ATOM 264 CG LYS A 17 -2.691 -6.794 -27.823 1.00 70.22 C ATOM 265 CD LYS A 17 -3.848 -6.015 -28.425 1.00 13.32 C ATOM 266 CE LYS A 17 -5.043 -5.976 -27.484 1.00 42.50 C ATOM 267 NZ LYS A 17 -5.088 -4.712 -26.697 1.00 41.02 N ATOM 0 H LYS A 17 -1.101 -9.729 -27.991 1.00 21.23 H new ATOM 0 HA LYS A 17 0.545 -7.509 -28.802 1.00 42.20 H new ATOM 0 HB2 LYS A 17 -1.062 -5.797 -28.786 1.00 34.33 H new ATOM 0 HB3 LYS A 17 -1.810 -7.050 -29.756 1.00 34.33 H new ATOM 0 HG2 LYS A 17 -3.005 -7.819 -27.625 1.00 70.22 H new ATOM 0 HG3 LYS A 17 -2.415 -6.355 -26.864 1.00 70.22 H new ATOM 0 HD2 LYS A 17 -3.526 -4.998 -28.648 1.00 13.32 H new ATOM 0 HD3 LYS A 17 -4.142 -6.471 -29.370 1.00 13.32 H new ATOM 0 HE2 LYS A 17 -5.963 -6.078 -28.060 1.00 42.50 H new ATOM 0 HE3 LYS A 17 -4.997 -6.826 -26.803 1.00 42.50 H new ATOM 0 HZ1 LYS A 17 -5.998 -4.647 -26.197 1.00 41.02 H new ATOM 0 HZ2 LYS A 17 -4.311 -4.706 -26.005 1.00 41.02 H new ATOM 0 HZ3 LYS A 17 -4.987 -3.900 -27.339 1.00 41.02 H new ATOM 281 N CYS A 18 1.003 -7.322 -26.388 1.00 63.32 N ATOM 282 CA CYS A 18 1.320 -7.214 -24.969 1.00 44.44 C ATOM 283 C CYS A 18 2.138 -5.956 -24.690 1.00 23.14 C ATOM 284 O CYS A 18 2.676 -5.337 -25.607 1.00 73.04 O ATOM 285 CB CYS A 18 2.090 -8.450 -24.501 1.00 72.41 C ATOM 286 SG CYS A 18 1.518 -10.010 -25.250 1.00 14.54 S ATOM 0 H CYS A 18 1.771 -7.073 -27.011 1.00 63.32 H new ATOM 0 HA CYS A 18 0.383 -7.148 -24.417 1.00 44.44 H new ATOM 0 HB2 CYS A 18 3.147 -8.315 -24.731 1.00 72.41 H new ATOM 0 HB3 CYS A 18 2.007 -8.528 -23.417 1.00 72.41 H new ATOM 291 N GLN A 19 2.227 -5.586 -23.416 1.00 43.02 N ATOM 292 CA GLN A 19 2.979 -4.402 -23.016 1.00 21.41 C ATOM 293 C GLN A 19 2.895 -4.188 -21.508 1.00 61.33 C ATOM 294 O GLN A 19 1.975 -4.677 -20.852 1.00 51.15 O ATOM 295 CB GLN A 19 2.454 -3.167 -23.749 1.00 13.35 C ATOM 296 CG GLN A 19 2.452 -1.908 -22.895 1.00 62.54 C ATOM 297 CD GLN A 19 1.905 -0.703 -23.634 1.00 74.21 C ATOM 298 OE1 GLN A 19 1.189 -0.841 -24.626 1.00 74.33 O ATOM 299 NE2 GLN A 19 2.239 0.488 -23.153 1.00 41.51 N ATOM 0 H GLN A 19 1.788 -6.088 -22.644 1.00 43.02 H new ATOM 0 HA GLN A 19 4.024 -4.558 -23.285 1.00 21.41 H new ATOM 0 HB2 GLN A 19 3.064 -2.994 -24.635 1.00 13.35 H new ATOM 0 HB3 GLN A 19 1.439 -3.364 -24.094 1.00 13.35 H new ATOM 0 HG2 GLN A 19 1.855 -2.082 -21.999 1.00 62.54 H new ATOM 0 HG3 GLN A 19 3.469 -1.696 -22.564 1.00 62.54 H new ATOM 0 HE21 GLN A 19 2.835 0.556 -22.328 1.00 41.51 H new ATOM 0 HE22 GLN A 19 1.900 1.335 -23.608 1.00 41.51 H new ATOM 308 N ARG A 20 3.862 -3.456 -20.965 1.00 14.41 N ATOM 309 CA ARG A 20 3.898 -3.178 -19.534 1.00 74.41 C ATOM 310 C ARG A 20 3.765 -1.682 -19.267 1.00 11.13 C ATOM 311 O ARG A 20 4.482 -0.870 -19.852 1.00 73.13 O ATOM 312 CB ARG A 20 5.199 -3.703 -18.924 1.00 14.12 C ATOM 313 CG ARG A 20 6.073 -2.614 -18.325 1.00 11.54 C ATOM 314 CD ARG A 20 7.276 -3.199 -17.603 1.00 23.24 C ATOM 315 NE ARG A 20 8.412 -2.281 -17.599 1.00 23.44 N ATOM 316 CZ ARG A 20 8.478 -1.197 -16.834 1.00 24.22 C ATOM 317 NH1 ARG A 20 7.479 -0.897 -16.015 1.00 63.25 N ATOM 318 NH2 ARG A 20 9.546 -0.411 -16.886 1.00 51.14 N ATOM 0 H ARG A 20 4.631 -3.045 -21.494 1.00 14.41 H new ATOM 0 HA ARG A 20 3.055 -3.688 -19.069 1.00 74.41 H new ATOM 0 HB2 ARG A 20 4.959 -4.432 -18.150 1.00 14.12 H new ATOM 0 HB3 ARG A 20 5.765 -4.229 -19.693 1.00 14.12 H new ATOM 0 HG2 ARG A 20 6.412 -1.943 -19.114 1.00 11.54 H new ATOM 0 HG3 ARG A 20 5.485 -2.016 -17.629 1.00 11.54 H new ATOM 0 HD2 ARG A 20 7.001 -3.439 -16.576 1.00 23.24 H new ATOM 0 HD3 ARG A 20 7.567 -4.134 -18.082 1.00 23.24 H new ATOM 0 HE ARG A 20 9.198 -2.483 -18.217 1.00 23.44 H new ATOM 0 HH11 ARG A 20 6.657 -1.499 -15.971 1.00 63.25 H new ATOM 0 HH12 ARG A 20 7.533 -0.064 -15.429 1.00 63.25 H new ATOM 0 HH21 ARG A 20 10.317 -0.639 -17.514 1.00 51.14 H new ATOM 0 HH22 ARG A 20 9.596 0.421 -16.298 1.00 51.14 H new ATOM 332 N PHE A 21 2.843 -1.324 -18.379 1.00 30.20 N ATOM 333 CA PHE A 21 2.615 0.074 -18.035 1.00 50.50 C ATOM 334 C PHE A 21 3.434 0.474 -16.811 1.00 32.00 C ATOM 335 O PHE A 21 3.988 1.571 -16.754 1.00 55.31 O ATOM 336 CB PHE A 21 1.128 0.321 -17.771 1.00 22.24 C ATOM 337 CG PHE A 21 0.253 0.037 -18.958 1.00 21.12 C ATOM 338 CD1 PHE A 21 0.514 -1.043 -19.785 1.00 64.22 C ATOM 339 CD2 PHE A 21 -0.831 0.851 -19.247 1.00 24.44 C ATOM 340 CE1 PHE A 21 -0.289 -1.308 -20.878 1.00 52.44 C ATOM 341 CE2 PHE A 21 -1.638 0.591 -20.338 1.00 42.00 C ATOM 342 CZ PHE A 21 -1.366 -0.489 -21.156 1.00 11.44 C ATOM 0 H PHE A 21 2.242 -1.983 -17.885 1.00 30.20 H new ATOM 0 HA PHE A 21 2.933 0.686 -18.879 1.00 50.50 H new ATOM 0 HB2 PHE A 21 0.807 -0.302 -16.936 1.00 22.24 H new ATOM 0 HB3 PHE A 21 0.989 1.358 -17.467 1.00 22.24 H new ATOM 0 HD1 PHE A 21 1.355 -1.686 -19.573 1.00 64.22 H new ATOM 0 HD2 PHE A 21 -1.047 1.698 -18.612 1.00 24.44 H new ATOM 0 HE1 PHE A 21 -0.075 -2.154 -21.514 1.00 52.44 H new ATOM 0 HE2 PHE A 21 -2.481 1.232 -20.551 1.00 42.00 H new ATOM 0 HZ PHE A 21 -1.994 -0.692 -22.011 1.00 11.44 H new TER 352 PHE A 21