USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=3 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.102 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 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.399 K(o=-0.4,f=-2) USER MOD Single : A 15 THR OG1 : rot -7:sc= 1.15 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.454 K(o=-0.45,f=1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.748 -0.929 0.621 1.00 42.41 N ATOM 2 CA GLY A 1 1.655 0.174 -0.319 1.00 34.55 C ATOM 3 C GLY A 1 2.755 1.197 -0.123 1.00 1.33 C ATOM 4 O GLY A 1 2.521 2.273 0.429 1.00 72.34 O ATOM 0 H1 GLY A 1 0.974 -1.601 0.446 1.00 42.41 H new ATOM 0 H2 GLY A 1 2.660 -1.413 0.499 1.00 42.41 H new ATOM 0 H3 GLY A 1 1.676 -0.564 1.592 1.00 42.41 H new ATOM 0 HA2 GLY A 1 1.702 -0.215 -1.336 1.00 34.55 H new ATOM 0 HA3 GLY A 1 0.686 0.661 -0.208 1.00 34.55 H new ATOM 8 N SER A 2 3.960 0.863 -0.574 1.00 33.42 N ATOM 9 CA SER A 2 5.102 1.759 -0.440 1.00 62.13 C ATOM 10 C SER A 2 5.948 1.754 -1.710 1.00 53.23 C ATOM 11 O SER A 2 5.989 2.740 -2.447 1.00 3.14 O ATOM 12 CB SER A 2 5.960 1.351 0.759 1.00 62.33 C ATOM 13 OG SER A 2 6.223 -0.042 0.747 1.00 4.30 O ATOM 0 H SER A 2 4.170 -0.022 -1.035 1.00 33.42 H new ATOM 0 HA SER A 2 4.723 2.768 -0.280 1.00 62.13 H new ATOM 0 HB2 SER A 2 6.900 1.902 0.742 1.00 62.33 H new ATOM 0 HB3 SER A 2 5.450 1.620 1.684 1.00 62.33 H new ATOM 0 HG SER A 2 6.774 -0.277 1.522 1.00 4.30 H new ATOM 19 N LYS A 3 6.621 0.637 -1.961 1.00 22.42 N ATOM 20 CA LYS A 3 7.466 0.500 -3.142 1.00 13.04 C ATOM 21 C LYS A 3 6.746 -0.278 -4.238 1.00 54.35 C ATOM 22 O LYS A 3 5.666 -0.827 -4.018 1.00 53.53 O ATOM 23 CB LYS A 3 8.775 -0.203 -2.779 1.00 24.54 C ATOM 24 CG LYS A 3 9.433 0.345 -1.524 1.00 41.12 C ATOM 25 CD LYS A 3 10.688 -0.434 -1.166 1.00 51.45 C ATOM 26 CE LYS A 3 11.283 0.042 0.150 1.00 13.21 C ATOM 27 NZ LYS A 3 12.404 -0.829 0.599 1.00 42.31 N ATOM 0 H LYS A 3 6.598 -0.188 -1.362 1.00 22.42 H new ATOM 0 HA LYS A 3 7.689 1.499 -3.516 1.00 13.04 H new ATOM 0 HB2 LYS A 3 8.580 -1.267 -2.642 1.00 24.54 H new ATOM 0 HB3 LYS A 3 9.470 -0.111 -3.613 1.00 24.54 H new ATOM 0 HG2 LYS A 3 9.686 1.395 -1.673 1.00 41.12 H new ATOM 0 HG3 LYS A 3 8.728 0.302 -0.694 1.00 41.12 H new ATOM 0 HD2 LYS A 3 10.451 -1.496 -1.096 1.00 51.45 H new ATOM 0 HD3 LYS A 3 11.425 -0.323 -1.961 1.00 51.45 H new ATOM 0 HE2 LYS A 3 11.641 1.065 0.038 1.00 13.21 H new ATOM 0 HE3 LYS A 3 10.507 0.058 0.915 1.00 13.21 H new ATOM 0 HZ1 LYS A 3 12.782 -0.471 1.499 1.00 42.31 H new ATOM 0 HZ2 LYS A 3 12.057 -1.801 0.731 1.00 42.31 H new ATOM 0 HZ3 LYS A 3 13.156 -0.824 -0.119 1.00 42.31 H new ATOM 41 N LYS A 4 7.351 -0.322 -5.421 1.00 32.45 N ATOM 42 CA LYS A 4 6.769 -1.035 -6.552 1.00 25.32 C ATOM 43 C LYS A 4 7.620 -2.244 -6.928 1.00 61.23 C ATOM 44 O LYS A 4 8.400 -2.212 -7.881 1.00 31.45 O ATOM 45 CB LYS A 4 6.633 -0.100 -7.755 1.00 41.41 C ATOM 46 CG LYS A 4 5.695 1.070 -7.513 1.00 31.02 C ATOM 47 CD LYS A 4 6.462 2.362 -7.285 1.00 55.04 C ATOM 48 CE LYS A 4 6.872 3.005 -8.601 1.00 42.31 C ATOM 49 NZ LYS A 4 6.862 4.492 -8.518 1.00 50.25 N ATOM 0 H LYS A 4 8.244 0.128 -5.621 1.00 32.45 H new ATOM 0 HA LYS A 4 5.780 -1.386 -6.259 1.00 25.32 H new ATOM 0 HB2 LYS A 4 7.618 0.284 -8.019 1.00 41.41 H new ATOM 0 HB3 LYS A 4 6.274 -0.672 -8.610 1.00 41.41 H new ATOM 0 HG2 LYS A 4 5.030 1.187 -8.368 1.00 31.02 H new ATOM 0 HG3 LYS A 4 5.067 0.861 -6.647 1.00 31.02 H new ATOM 0 HD2 LYS A 4 5.845 3.057 -6.716 1.00 55.04 H new ATOM 0 HD3 LYS A 4 7.350 2.159 -6.686 1.00 55.04 H new ATOM 0 HE2 LYS A 4 7.870 2.663 -8.877 1.00 42.31 H new ATOM 0 HE3 LYS A 4 6.194 2.681 -9.391 1.00 42.31 H new ATOM 0 HZ1 LYS A 4 7.147 4.893 -9.434 1.00 50.25 H new ATOM 0 HZ2 LYS A 4 5.904 4.820 -8.279 1.00 50.25 H new ATOM 0 HZ3 LYS A 4 7.528 4.803 -7.782 1.00 50.25 H new ATOM 63 N PRO A 5 7.467 -3.337 -6.166 1.00 4.02 N ATOM 64 CA PRO A 5 8.212 -4.577 -6.402 1.00 31.50 C ATOM 65 C PRO A 5 7.768 -5.286 -7.677 1.00 44.25 C ATOM 66 O PRO A 5 8.572 -5.928 -8.354 1.00 74.22 O ATOM 67 CB PRO A 5 7.880 -5.429 -5.174 1.00 62.53 C ATOM 68 CG PRO A 5 6.564 -4.917 -4.702 1.00 13.32 C ATOM 69 CD PRO A 5 6.556 -3.446 -5.015 1.00 13.15 C ATOM 0 HA PRO A 5 9.278 -4.393 -6.535 1.00 31.50 H new ATOM 0 HB2 PRO A 5 7.824 -6.487 -5.430 1.00 62.53 H new ATOM 0 HB3 PRO A 5 8.644 -5.327 -4.403 1.00 62.53 H new ATOM 0 HG2 PRO A 5 5.743 -5.428 -5.206 1.00 13.32 H new ATOM 0 HG3 PRO A 5 6.439 -5.089 -3.633 1.00 13.32 H new ATOM 0 HD2 PRO A 5 5.554 -3.093 -5.261 1.00 13.15 H new ATOM 0 HD3 PRO A 5 6.905 -2.853 -4.169 1.00 13.15 H new ATOM 77 N VAL A 6 6.485 -5.164 -8.001 1.00 32.12 N ATOM 78 CA VAL A 6 5.935 -5.792 -9.196 1.00 52.45 C ATOM 79 C VAL A 6 5.038 -4.825 -9.961 1.00 40.25 C ATOM 80 O VAL A 6 3.949 -4.464 -9.515 1.00 75.54 O ATOM 81 CB VAL A 6 5.127 -7.056 -8.846 1.00 45.42 C ATOM 82 CG1 VAL A 6 4.778 -7.833 -10.106 1.00 45.23 C ATOM 83 CG2 VAL A 6 5.901 -7.928 -7.869 1.00 43.22 C ATOM 0 H VAL A 6 5.807 -4.636 -7.452 1.00 32.12 H new ATOM 0 HA VAL A 6 6.781 -6.073 -9.823 1.00 52.45 H new ATOM 0 HB VAL A 6 4.196 -6.751 -8.367 1.00 45.42 H new ATOM 0 HG11 VAL A 6 4.207 -8.722 -9.839 1.00 45.23 H new ATOM 0 HG12 VAL A 6 4.182 -7.205 -10.768 1.00 45.23 H new ATOM 0 HG13 VAL A 6 5.694 -8.130 -10.616 1.00 45.23 H new ATOM 0 HG21 VAL A 6 5.316 -8.817 -7.632 1.00 43.22 H new ATOM 0 HG22 VAL A 6 6.848 -8.226 -8.319 1.00 43.22 H new ATOM 0 HG23 VAL A 6 6.094 -7.367 -6.955 1.00 43.22 H new ATOM 93 N PRO A 7 5.505 -4.394 -11.143 1.00 13.43 N ATOM 94 CA PRO A 7 4.760 -3.463 -11.996 1.00 71.12 C ATOM 95 C PRO A 7 3.520 -4.105 -12.609 1.00 51.34 C ATOM 96 O PRO A 7 3.201 -5.259 -12.323 1.00 61.10 O ATOM 97 CB PRO A 7 5.769 -3.098 -13.088 1.00 73.31 C ATOM 98 CG PRO A 7 6.703 -4.257 -13.143 1.00 24.13 C ATOM 99 CD PRO A 7 6.795 -4.782 -11.736 1.00 41.35 C ATOM 0 HA PRO A 7 4.388 -2.605 -11.436 1.00 71.12 H new ATOM 0 HB2 PRO A 7 5.275 -2.942 -14.047 1.00 73.31 H new ATOM 0 HB3 PRO A 7 6.297 -2.175 -12.847 1.00 73.31 H new ATOM 0 HG2 PRO A 7 6.333 -5.025 -13.823 1.00 24.13 H new ATOM 0 HG3 PRO A 7 7.683 -3.952 -13.510 1.00 24.13 H new ATOM 0 HD2 PRO A 7 6.937 -5.863 -11.719 1.00 41.35 H new ATOM 0 HD3 PRO A 7 7.634 -4.342 -11.197 1.00 41.35 H new ATOM 107 N ILE A 8 2.825 -3.350 -13.454 1.00 0.13 N ATOM 108 CA ILE A 8 1.621 -3.847 -14.108 1.00 50.41 C ATOM 109 C ILE A 8 1.828 -3.979 -15.613 1.00 51.31 C ATOM 110 O ILE A 8 2.171 -3.009 -16.290 1.00 0.11 O ATOM 111 CB ILE A 8 0.416 -2.924 -13.846 1.00 2.31 C ATOM 112 CG1 ILE A 8 0.858 -1.459 -13.852 1.00 55.41 C ATOM 113 CG2 ILE A 8 -0.244 -3.278 -12.522 1.00 12.01 C ATOM 114 CD1 ILE A 8 -0.236 -0.500 -14.267 1.00 53.23 C ATOM 0 H ILE A 8 3.075 -2.393 -13.701 1.00 0.13 H new ATOM 0 HA ILE A 8 1.414 -4.830 -13.684 1.00 50.41 H new ATOM 0 HB ILE A 8 -0.313 -3.068 -14.643 1.00 2.31 H new ATOM 0 HG12 ILE A 8 1.208 -1.189 -12.856 1.00 55.41 H new ATOM 0 HG13 ILE A 8 1.705 -1.346 -14.529 1.00 55.41 H new ATOM 0 HG21 ILE A 8 -1.094 -2.617 -12.351 1.00 12.01 H new ATOM 0 HG22 ILE A 8 -0.588 -4.312 -12.552 1.00 12.01 H new ATOM 0 HG23 ILE A 8 0.477 -3.159 -11.713 1.00 12.01 H new ATOM 0 HD11 ILE A 8 0.148 0.520 -14.249 1.00 53.23 H new ATOM 0 HD12 ILE A 8 -0.570 -0.744 -15.275 1.00 53.23 H new ATOM 0 HD13 ILE A 8 -1.075 -0.584 -13.576 1.00 53.23 H new ATOM 126 N ILE A 9 1.615 -5.184 -16.130 1.00 44.14 N ATOM 127 CA ILE A 9 1.776 -5.442 -17.556 1.00 12.10 C ATOM 128 C ILE A 9 0.675 -6.360 -18.076 1.00 30.33 C ATOM 129 O ILE A 9 0.270 -7.306 -17.399 1.00 42.01 O ATOM 130 CB ILE A 9 3.145 -6.076 -17.863 1.00 23.12 C ATOM 131 CG1 ILE A 9 2.965 -7.502 -18.387 1.00 64.21 C ATOM 132 CG2 ILE A 9 4.022 -6.070 -16.620 1.00 4.43 C ATOM 133 CD1 ILE A 9 2.578 -7.565 -19.848 1.00 43.50 C ATOM 0 H ILE A 9 1.331 -5.997 -15.583 1.00 44.14 H new ATOM 0 HA ILE A 9 1.711 -4.478 -18.060 1.00 12.10 H new ATOM 0 HB ILE A 9 3.638 -5.485 -18.635 1.00 23.12 H new ATOM 0 HG12 ILE A 9 3.894 -8.054 -18.241 1.00 64.21 H new ATOM 0 HG13 ILE A 9 2.200 -8.004 -17.795 1.00 64.21 H new ATOM 0 HG21 ILE A 9 4.986 -6.521 -16.853 1.00 4.43 H new ATOM 0 HG22 ILE A 9 4.173 -5.043 -16.286 1.00 4.43 H new ATOM 0 HG23 ILE A 9 3.536 -6.641 -15.829 1.00 4.43 H new ATOM 0 HD11 ILE A 9 2.468 -8.606 -20.151 1.00 43.50 H new ATOM 0 HD12 ILE A 9 1.633 -7.042 -19.997 1.00 43.50 H new ATOM 0 HD13 ILE A 9 3.354 -7.092 -20.451 1.00 43.50 H new ATOM 145 N TYR A 10 0.196 -6.076 -19.282 1.00 32.44 N ATOM 146 CA TYR A 10 -0.859 -6.876 -19.893 1.00 21.53 C ATOM 147 C TYR A 10 -0.344 -7.602 -21.132 1.00 24.11 C ATOM 148 O TYR A 10 0.559 -7.121 -21.818 1.00 12.23 O ATOM 149 CB TYR A 10 -2.049 -5.991 -20.265 1.00 11.32 C ATOM 150 CG TYR A 10 -1.949 -5.392 -21.650 1.00 30.33 C ATOM 151 CD1 TYR A 10 -2.573 -5.995 -22.735 1.00 32.20 C ATOM 152 CD2 TYR A 10 -1.230 -4.225 -21.873 1.00 42.24 C ATOM 153 CE1 TYR A 10 -2.484 -5.453 -24.002 1.00 40.43 C ATOM 154 CE2 TYR A 10 -1.137 -3.674 -23.137 1.00 25.31 C ATOM 155 CZ TYR A 10 -1.765 -4.292 -24.198 1.00 50.11 C ATOM 156 OH TYR A 10 -1.673 -3.747 -25.459 1.00 33.45 O ATOM 0 H TYR A 10 0.521 -5.298 -19.856 1.00 32.44 H new ATOM 0 HA TYR A 10 -1.182 -7.621 -19.166 1.00 21.53 H new ATOM 0 HB2 TYR A 10 -2.964 -6.580 -20.198 1.00 11.32 H new ATOM 0 HB3 TYR A 10 -2.134 -5.186 -19.535 1.00 11.32 H new ATOM 0 HD1 TYR A 10 -3.137 -6.903 -22.585 1.00 32.20 H new ATOM 0 HD2 TYR A 10 -0.735 -3.740 -21.045 1.00 42.24 H new ATOM 0 HE1 TYR A 10 -2.974 -5.935 -24.835 1.00 40.43 H new ATOM 0 HE2 TYR A 10 -0.576 -2.765 -23.293 1.00 25.31 H new ATOM 0 HH TYR A 10 -1.132 -2.930 -25.424 1.00 33.45 H new ATOM 166 N CYS A 11 -0.924 -8.764 -21.413 1.00 53.35 N ATOM 167 CA CYS A 11 -0.526 -9.558 -22.569 1.00 52.14 C ATOM 168 C CYS A 11 -1.708 -10.356 -23.114 1.00 44.52 C ATOM 169 O CYS A 11 -2.298 -11.171 -22.407 1.00 41.02 O ATOM 170 CB CYS A 11 0.614 -10.506 -22.194 1.00 62.44 C ATOM 171 SG CYS A 11 1.576 -11.112 -23.618 1.00 32.30 S ATOM 0 H CYS A 11 -1.672 -9.177 -20.855 1.00 53.35 H new ATOM 0 HA CYS A 11 -0.182 -8.876 -23.346 1.00 52.14 H new ATOM 0 HB2 CYS A 11 1.287 -9.994 -21.506 1.00 62.44 H new ATOM 0 HB3 CYS A 11 0.200 -11.361 -21.658 1.00 62.44 H new ATOM 176 N ASN A 12 -2.046 -10.114 -24.377 1.00 0.45 N ATOM 177 CA ASN A 12 -3.157 -10.809 -25.017 1.00 3.22 C ATOM 178 C ASN A 12 -2.659 -11.702 -26.149 1.00 52.12 C ATOM 179 O ASN A 12 -2.593 -11.279 -27.304 1.00 1.05 O ATOM 180 CB ASN A 12 -4.173 -9.801 -25.556 1.00 55.33 C ATOM 181 CG ASN A 12 -4.672 -8.852 -24.483 1.00 73.15 C ATOM 182 OD1 ASN A 12 -4.446 -7.644 -24.553 1.00 65.11 O ATOM 183 ND2 ASN A 12 -5.356 -9.397 -23.484 1.00 4.35 N ATOM 0 H ASN A 12 -1.567 -9.442 -24.977 1.00 0.45 H new ATOM 0 HA ASN A 12 -3.641 -11.437 -24.269 1.00 3.22 H new ATOM 0 HB2 ASN A 12 -3.717 -9.226 -26.362 1.00 55.33 H new ATOM 0 HB3 ASN A 12 -5.020 -10.337 -25.985 1.00 55.33 H new ATOM 0 HD21 ASN A 12 -5.718 -8.809 -22.733 1.00 4.35 H new ATOM 0 HD22 ASN A 12 -5.519 -10.404 -23.467 1.00 4.35 H new ATOM 190 N ARG A 13 -2.311 -12.939 -25.811 1.00 12.05 N ATOM 191 CA ARG A 13 -1.819 -13.892 -26.798 1.00 53.23 C ATOM 192 C ARG A 13 -2.849 -14.110 -27.903 1.00 42.22 C ATOM 193 O ARG A 13 -2.521 -14.607 -28.981 1.00 15.40 O ATOM 194 CB ARG A 13 -1.484 -15.226 -26.129 1.00 1.34 C ATOM 195 CG ARG A 13 -2.675 -15.882 -25.449 1.00 65.53 C ATOM 196 CD ARG A 13 -2.236 -16.994 -24.509 1.00 21.20 C ATOM 197 NE ARG A 13 -1.403 -17.985 -25.184 1.00 64.33 N ATOM 198 CZ ARG A 13 -1.887 -18.937 -25.974 1.00 41.04 C ATOM 199 NH1 ARG A 13 -3.192 -19.026 -26.188 1.00 15.53 N ATOM 200 NH2 ARG A 13 -1.064 -19.802 -26.554 1.00 34.33 N ATOM 0 H ARG A 13 -2.361 -13.305 -24.860 1.00 12.05 H new ATOM 0 HA ARG A 13 -0.914 -13.480 -27.244 1.00 53.23 H new ATOM 0 HB2 ARG A 13 -1.083 -15.908 -26.879 1.00 1.34 H new ATOM 0 HB3 ARG A 13 -0.698 -15.066 -25.391 1.00 1.34 H new ATOM 0 HG2 ARG A 13 -3.235 -15.132 -24.891 1.00 65.53 H new ATOM 0 HG3 ARG A 13 -3.349 -16.287 -26.204 1.00 65.53 H new ATOM 0 HD2 ARG A 13 -1.683 -16.565 -23.673 1.00 21.20 H new ATOM 0 HD3 ARG A 13 -3.116 -17.484 -24.091 1.00 21.20 H new ATOM 0 HE ARG A 13 -0.394 -17.944 -25.041 1.00 64.33 H new ATOM 0 HH11 ARG A 13 -3.828 -18.362 -25.746 1.00 15.53 H new ATOM 0 HH12 ARG A 13 -3.560 -19.758 -26.795 1.00 15.53 H new ATOM 0 HH21 ARG A 13 -0.059 -19.736 -26.393 1.00 34.33 H new ATOM 0 HH22 ARG A 13 -1.437 -20.533 -27.160 1.00 34.33 H new ATOM 214 N ARG A 14 -4.094 -13.735 -27.627 1.00 63.42 N ATOM 215 CA ARG A 14 -5.171 -13.892 -28.597 1.00 13.53 C ATOM 216 C ARG A 14 -5.085 -12.823 -29.682 1.00 40.33 C ATOM 217 O ARG A 14 -5.020 -13.134 -30.872 1.00 42.11 O ATOM 218 CB ARG A 14 -6.530 -13.815 -27.898 1.00 20.12 C ATOM 219 CG ARG A 14 -6.655 -14.749 -26.705 1.00 4.11 C ATOM 220 CD ARG A 14 -6.675 -16.206 -27.138 1.00 62.41 C ATOM 221 NE ARG A 14 -7.164 -17.085 -26.079 1.00 74.35 N ATOM 222 CZ ARG A 14 -7.326 -18.395 -26.228 1.00 71.41 C ATOM 223 NH1 ARG A 14 -7.038 -18.975 -27.385 1.00 72.21 N ATOM 224 NH2 ARG A 14 -7.776 -19.128 -25.218 1.00 31.33 N ATOM 0 H ARG A 14 -4.381 -13.321 -26.740 1.00 63.42 H new ATOM 0 HA ARG A 14 -5.065 -14.871 -29.065 1.00 13.53 H new ATOM 0 HB2 ARG A 14 -6.701 -12.791 -27.566 1.00 20.12 H new ATOM 0 HB3 ARG A 14 -7.313 -14.052 -28.618 1.00 20.12 H new ATOM 0 HG2 ARG A 14 -5.822 -14.583 -26.022 1.00 4.11 H new ATOM 0 HG3 ARG A 14 -7.568 -14.519 -26.156 1.00 4.11 H new ATOM 0 HD2 ARG A 14 -7.307 -16.314 -28.019 1.00 62.41 H new ATOM 0 HD3 ARG A 14 -5.670 -16.512 -27.428 1.00 62.41 H new ATOM 0 HE ARG A 14 -7.394 -16.670 -25.176 1.00 74.35 H new ATOM 0 HH11 ARG A 14 -6.691 -18.415 -28.164 1.00 72.21 H new ATOM 0 HH12 ARG A 14 -7.163 -19.981 -27.496 1.00 72.21 H new ATOM 0 HH21 ARG A 14 -7.998 -18.686 -24.326 1.00 31.33 H new ATOM 0 HH22 ARG A 14 -7.900 -20.134 -25.333 1.00 31.33 H new ATOM 238 N THR A 15 -5.086 -11.561 -29.265 1.00 5.44 N ATOM 239 CA THR A 15 -5.009 -10.446 -30.200 1.00 51.22 C ATOM 240 C THR A 15 -3.564 -10.017 -30.427 1.00 51.24 C ATOM 241 O THR A 15 -3.302 -8.992 -31.055 1.00 50.23 O ATOM 242 CB THR A 15 -5.819 -9.235 -29.699 1.00 73.31 C ATOM 243 OG1 THR A 15 -5.628 -8.120 -30.577 1.00 22.31 O ATOM 244 CG2 THR A 15 -5.403 -8.853 -28.287 1.00 11.32 C ATOM 0 H THR A 15 -5.139 -11.285 -28.284 1.00 5.44 H new ATOM 0 HA THR A 15 -5.434 -10.794 -31.141 1.00 51.22 H new ATOM 0 HB THR A 15 -6.874 -9.511 -29.688 1.00 73.31 H new ATOM 0 HG1 THR A 15 -4.939 -8.339 -31.238 1.00 22.31 H new ATOM 0 HG21 THR A 15 -5.988 -7.996 -27.955 1.00 11.32 H new ATOM 0 HG22 THR A 15 -5.578 -9.694 -27.616 1.00 11.32 H new ATOM 0 HG23 THR A 15 -4.344 -8.595 -28.277 1.00 11.32 H new ATOM 252 N GLY A 16 -2.628 -10.809 -29.913 1.00 13.24 N ATOM 253 CA GLY A 16 -1.221 -10.494 -30.071 1.00 4.10 C ATOM 254 C GLY A 16 -0.899 -9.064 -29.684 1.00 13.01 C ATOM 255 O GLY A 16 -0.561 -8.243 -30.536 1.00 44.25 O ATOM 0 H GLY A 16 -2.820 -11.663 -29.390 1.00 13.24 H new ATOM 0 HA2 GLY A 16 -0.629 -11.175 -29.459 1.00 4.10 H new ATOM 0 HA3 GLY A 16 -0.929 -10.661 -31.108 1.00 4.10 H new ATOM 259 N LYS A 17 -1.007 -8.763 -28.394 1.00 62.51 N ATOM 260 CA LYS A 17 -0.726 -7.423 -27.894 1.00 42.23 C ATOM 261 C LYS A 17 -0.326 -7.463 -26.423 1.00 32.42 C ATOM 262 O LYS A 17 -1.119 -7.852 -25.564 1.00 64.43 O ATOM 263 CB LYS A 17 -1.949 -6.521 -28.077 1.00 21.40 C ATOM 264 CG LYS A 17 -2.190 -6.108 -29.519 1.00 33.54 C ATOM 265 CD LYS A 17 -3.336 -5.117 -29.630 1.00 74.02 C ATOM 266 CE LYS A 17 -3.554 -4.676 -31.070 1.00 30.44 C ATOM 267 NZ LYS A 17 -4.910 -4.096 -31.273 1.00 12.00 N ATOM 0 H LYS A 17 -1.288 -9.430 -27.675 1.00 62.51 H new ATOM 0 HA LYS A 17 0.107 -7.016 -28.467 1.00 42.23 H new ATOM 0 HB2 LYS A 17 -2.832 -7.040 -27.704 1.00 21.40 H new ATOM 0 HB3 LYS A 17 -1.824 -5.626 -27.467 1.00 21.40 H new ATOM 0 HG2 LYS A 17 -1.283 -5.664 -29.928 1.00 33.54 H new ATOM 0 HG3 LYS A 17 -2.411 -6.991 -30.119 1.00 33.54 H new ATOM 0 HD2 LYS A 17 -4.249 -5.571 -29.245 1.00 74.02 H new ATOM 0 HD3 LYS A 17 -3.127 -4.246 -29.009 1.00 74.02 H new ATOM 0 HE2 LYS A 17 -2.799 -3.938 -31.342 1.00 30.44 H new ATOM 0 HE3 LYS A 17 -3.421 -5.529 -31.735 1.00 30.44 H new ATOM 0 HZ1 LYS A 17 -5.019 -3.808 -32.266 1.00 12.00 H new ATOM 0 HZ2 LYS A 17 -5.631 -4.808 -31.038 1.00 12.00 H new ATOM 0 HZ3 LYS A 17 -5.029 -3.267 -30.657 1.00 12.00 H new ATOM 281 N CYS A 18 0.907 -7.058 -26.138 1.00 33.02 N ATOM 282 CA CYS A 18 1.412 -7.047 -24.770 1.00 54.22 C ATOM 283 C CYS A 18 2.169 -5.754 -24.481 1.00 20.14 C ATOM 284 O CYS A 18 2.655 -5.090 -25.396 1.00 21.33 O ATOM 285 CB CYS A 18 2.325 -8.251 -24.532 1.00 4.42 C ATOM 286 SG CYS A 18 1.653 -9.828 -25.147 1.00 41.24 S ATOM 0 H CYS A 18 1.575 -6.733 -26.837 1.00 33.02 H new ATOM 0 HA CYS A 18 0.560 -7.107 -24.093 1.00 54.22 H new ATOM 0 HB2 CYS A 18 3.285 -8.066 -25.013 1.00 4.42 H new ATOM 0 HB3 CYS A 18 2.516 -8.342 -23.463 1.00 4.42 H new ATOM 291 N GLN A 19 2.264 -5.405 -23.202 1.00 5.42 N ATOM 292 CA GLN A 19 2.962 -4.192 -22.792 1.00 41.40 C ATOM 293 C GLN A 19 2.889 -4.006 -21.280 1.00 23.20 C ATOM 294 O GLN A 19 2.010 -4.559 -20.619 1.00 1.13 O ATOM 295 CB GLN A 19 2.365 -2.972 -23.497 1.00 25.04 C ATOM 296 CG GLN A 19 2.324 -1.726 -22.626 1.00 62.34 C ATOM 297 CD GLN A 19 1.699 -0.540 -23.334 1.00 63.33 C ATOM 298 OE1 GLN A 19 0.500 -0.289 -23.209 1.00 63.34 O ATOM 299 NE2 GLN A 19 2.511 0.197 -24.083 1.00 53.22 N ATOM 0 H GLN A 19 1.867 -5.944 -22.433 1.00 5.42 H new ATOM 0 HA GLN A 19 4.009 -4.292 -23.077 1.00 41.40 H new ATOM 0 HB2 GLN A 19 2.947 -2.760 -24.394 1.00 25.04 H new ATOM 0 HB3 GLN A 19 1.353 -3.211 -23.824 1.00 25.04 H new ATOM 0 HG2 GLN A 19 1.761 -1.940 -21.718 1.00 62.34 H new ATOM 0 HG3 GLN A 19 3.338 -1.468 -22.319 1.00 62.34 H new ATOM 0 HE21 GLN A 19 3.498 -0.048 -24.158 1.00 53.22 H new ATOM 0 HE22 GLN A 19 2.147 1.008 -24.583 1.00 53.22 H new ATOM 308 N ARG A 20 3.819 -3.225 -20.739 1.00 71.50 N ATOM 309 CA ARG A 20 3.861 -2.969 -19.305 1.00 13.35 C ATOM 310 C ARG A 20 3.656 -1.485 -19.012 1.00 21.24 C ATOM 311 O ARG A 20 4.321 -0.629 -19.595 1.00 2.00 O ATOM 312 CB ARG A 20 5.195 -3.436 -18.720 1.00 1.40 C ATOM 313 CG ARG A 20 6.024 -2.312 -18.120 1.00 13.42 C ATOM 314 CD ARG A 20 7.269 -2.845 -17.429 1.00 62.25 C ATOM 315 NE ARG A 20 8.275 -3.296 -18.387 1.00 45.44 N ATOM 316 CZ ARG A 20 8.999 -2.470 -19.135 1.00 65.43 C ATOM 317 NH1 ARG A 20 8.830 -1.159 -19.036 1.00 73.12 N ATOM 318 NH2 ARG A 20 9.896 -2.956 -19.984 1.00 71.43 N ATOM 0 H ARG A 20 4.553 -2.759 -21.272 1.00 71.50 H new ATOM 0 HA ARG A 20 3.052 -3.530 -18.837 1.00 13.35 H new ATOM 0 HB2 ARG A 20 5.003 -4.184 -17.951 1.00 1.40 H new ATOM 0 HB3 ARG A 20 5.774 -3.925 -19.503 1.00 1.40 H new ATOM 0 HG2 ARG A 20 6.313 -1.613 -18.905 1.00 13.42 H new ATOM 0 HG3 ARG A 20 5.420 -1.755 -17.404 1.00 13.42 H new ATOM 0 HD2 ARG A 20 7.694 -2.066 -16.796 1.00 62.25 H new ATOM 0 HD3 ARG A 20 6.995 -3.672 -16.775 1.00 62.25 H new ATOM 0 HE ARG A 20 8.430 -4.299 -18.487 1.00 45.44 H new ATOM 0 HH11 ARG A 20 8.142 -0.781 -18.384 1.00 73.12 H new ATOM 0 HH12 ARG A 20 9.388 -0.528 -19.612 1.00 73.12 H new ATOM 0 HH21 ARG A 20 10.030 -3.964 -20.063 1.00 71.43 H new ATOM 0 HH22 ARG A 20 10.451 -2.321 -20.558 1.00 71.43 H new ATOM 332 N PHE A 21 2.731 -1.189 -18.105 1.00 3.45 N ATOM 333 CA PHE A 21 2.438 0.191 -17.735 1.00 52.21 C ATOM 334 C PHE A 21 3.245 0.610 -16.509 1.00 73.54 C ATOM 335 O PHE A 21 3.318 1.792 -16.176 1.00 75.24 O ATOM 336 CB PHE A 21 0.943 0.360 -17.457 1.00 54.12 C ATOM 337 CG PHE A 21 0.074 0.054 -18.644 1.00 21.53 C ATOM 338 CD1 PHE A 21 -1.051 0.817 -18.911 1.00 61.31 C ATOM 339 CD2 PHE A 21 0.382 -0.998 -19.491 1.00 65.43 C ATOM 340 CE1 PHE A 21 -1.852 0.538 -20.002 1.00 71.43 C ATOM 341 CE2 PHE A 21 -0.415 -1.282 -20.584 1.00 43.01 C ATOM 342 CZ PHE A 21 -1.534 -0.514 -20.839 1.00 40.12 C ATOM 0 H PHE A 21 2.172 -1.886 -17.613 1.00 3.45 H new ATOM 0 HA PHE A 21 2.721 0.832 -18.570 1.00 52.21 H new ATOM 0 HB2 PHE A 21 0.659 -0.292 -16.631 1.00 54.12 H new ATOM 0 HB3 PHE A 21 0.755 1.384 -17.134 1.00 54.12 H new ATOM 0 HD1 PHE A 21 -1.305 1.640 -18.259 1.00 61.31 H new ATOM 0 HD2 PHE A 21 1.255 -1.603 -19.295 1.00 65.43 H new ATOM 0 HE1 PHE A 21 -2.725 1.142 -20.200 1.00 71.43 H new ATOM 0 HE2 PHE A 21 -0.163 -2.104 -21.238 1.00 43.01 H new ATOM 0 HZ PHE A 21 -2.159 -0.735 -21.691 1.00 40.12 H new TER 352 PHE A 21