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 15 THR OG1 : rot 10:sc= 1.09 USER MOD Set 1.2: A 17 LYS NZ :NH3+ -116:sc= 0.115 (180deg=0.067) USER MOD Set 2.1: A 10 TYR OH : rot -15:sc= -0.509 USER MOD Set 2.2: A 12 ASN : amide:sc= -0.26 K(o=-0.77,f=-2.6) 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 19 GLN : amide:sc= -2.21 K(o=-2.2,f=-4.4!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.654 -8.030 -2.465 1.00 13.11 N ATOM 2 CA GLY A 1 -1.089 -6.752 -2.999 1.00 32.52 C ATOM 3 C GLY A 1 -0.544 -6.489 -4.388 1.00 44.32 C ATOM 4 O GLY A 1 -0.832 -7.231 -5.327 1.00 2.01 O ATOM 0 H1 GLY A 1 -1.053 -8.163 -1.514 1.00 13.11 H new ATOM 0 H2 GLY A 1 -0.981 -8.796 -3.088 1.00 13.11 H new ATOM 0 H3 GLY A 1 0.384 -8.048 -2.410 1.00 13.11 H new ATOM 0 HA2 GLY A 1 -2.178 -6.726 -3.028 1.00 32.52 H new ATOM 0 HA3 GLY A 1 -0.769 -5.954 -2.329 1.00 32.52 H new ATOM 8 N SER A 2 0.246 -5.427 -4.521 1.00 33.43 N ATOM 9 CA SER A 2 0.829 -5.064 -5.807 1.00 74.20 C ATOM 10 C SER A 2 2.261 -5.576 -5.918 1.00 64.33 C ATOM 11 O SER A 2 2.642 -6.178 -6.923 1.00 3.23 O ATOM 12 CB SER A 2 0.802 -3.546 -5.992 1.00 52.23 C ATOM 13 OG SER A 2 -0.452 -3.115 -6.493 1.00 62.15 O ATOM 0 H SER A 2 0.496 -4.804 -3.754 1.00 33.43 H new ATOM 0 HA SER A 2 0.234 -5.529 -6.593 1.00 74.20 H new ATOM 0 HB2 SER A 2 1.004 -3.057 -5.039 1.00 52.23 H new ATOM 0 HB3 SER A 2 1.594 -3.246 -6.678 1.00 52.23 H new ATOM 0 HG SER A 2 -0.444 -2.141 -6.601 1.00 62.15 H new ATOM 19 N LYS A 3 3.052 -5.333 -4.879 1.00 22.34 N ATOM 20 CA LYS A 3 4.443 -5.770 -4.856 1.00 42.31 C ATOM 21 C LYS A 3 4.726 -6.621 -3.623 1.00 24.41 C ATOM 22 O LYS A 3 3.928 -6.662 -2.687 1.00 34.42 O ATOM 23 CB LYS A 3 5.379 -4.559 -4.879 1.00 64.31 C ATOM 24 CG LYS A 3 5.734 -4.091 -6.280 1.00 21.22 C ATOM 25 CD LYS A 3 5.729 -2.575 -6.379 1.00 10.10 C ATOM 26 CE LYS A 3 5.332 -2.109 -7.771 1.00 44.25 C ATOM 27 NZ LYS A 3 4.805 -0.716 -7.761 1.00 34.41 N ATOM 0 H LYS A 3 2.753 -4.835 -4.040 1.00 22.34 H new ATOM 0 HA LYS A 3 4.622 -6.377 -5.743 1.00 42.31 H new ATOM 0 HB2 LYS A 3 4.909 -3.737 -4.339 1.00 64.31 H new ATOM 0 HB3 LYS A 3 6.296 -4.809 -4.345 1.00 64.31 H new ATOM 0 HG2 LYS A 3 6.718 -4.471 -6.553 1.00 21.22 H new ATOM 0 HG3 LYS A 3 5.023 -4.506 -6.994 1.00 21.22 H new ATOM 0 HD2 LYS A 3 5.036 -2.164 -5.645 1.00 10.10 H new ATOM 0 HD3 LYS A 3 6.719 -2.190 -6.134 1.00 10.10 H new ATOM 0 HE2 LYS A 3 6.196 -2.165 -8.433 1.00 44.25 H new ATOM 0 HE3 LYS A 3 4.575 -2.781 -8.177 1.00 44.25 H new ATOM 0 HZ1 LYS A 3 4.546 -0.436 -8.728 1.00 34.41 H new ATOM 0 HZ2 LYS A 3 3.965 -0.667 -7.150 1.00 34.41 H new ATOM 0 HZ3 LYS A 3 5.536 -0.071 -7.398 1.00 34.41 H new ATOM 41 N LYS A 4 5.869 -7.300 -3.627 1.00 41.54 N ATOM 42 CA LYS A 4 6.260 -8.149 -2.508 1.00 40.53 C ATOM 43 C LYS A 4 7.537 -7.632 -1.854 1.00 1.24 C ATOM 44 O LYS A 4 8.633 -8.142 -2.087 1.00 20.25 O ATOM 45 CB LYS A 4 6.464 -9.590 -2.982 1.00 11.54 C ATOM 46 CG LYS A 4 5.327 -10.114 -3.842 1.00 43.30 C ATOM 47 CD LYS A 4 5.041 -11.578 -3.556 1.00 34.24 C ATOM 48 CE LYS A 4 5.811 -12.491 -4.497 1.00 73.41 C ATOM 49 NZ LYS A 4 5.528 -13.929 -4.230 1.00 2.11 N ATOM 0 H LYS A 4 6.541 -7.278 -4.394 1.00 41.54 H new ATOM 0 HA LYS A 4 5.459 -8.126 -1.769 1.00 40.53 H new ATOM 0 HB2 LYS A 4 7.394 -9.649 -3.548 1.00 11.54 H new ATOM 0 HB3 LYS A 4 6.579 -10.237 -2.112 1.00 11.54 H new ATOM 0 HG2 LYS A 4 4.429 -9.524 -3.658 1.00 43.30 H new ATOM 0 HG3 LYS A 4 5.579 -9.991 -4.895 1.00 43.30 H new ATOM 0 HD2 LYS A 4 5.309 -11.807 -2.525 1.00 34.24 H new ATOM 0 HD3 LYS A 4 3.972 -11.767 -3.657 1.00 34.24 H new ATOM 0 HE2 LYS A 4 5.548 -12.255 -5.528 1.00 73.41 H new ATOM 0 HE3 LYS A 4 6.880 -12.305 -4.390 1.00 73.41 H new ATOM 0 HZ1 LYS A 4 6.072 -14.519 -4.892 1.00 2.11 H new ATOM 0 HZ2 LYS A 4 5.802 -14.161 -3.254 1.00 2.11 H new ATOM 0 HZ3 LYS A 4 4.512 -14.112 -4.357 1.00 2.11 H new ATOM 63 N PRO A 5 7.395 -6.596 -1.013 1.00 41.15 N ATOM 64 CA PRO A 5 8.527 -5.989 -0.306 1.00 71.34 C ATOM 65 C PRO A 5 9.099 -6.908 0.768 1.00 63.25 C ATOM 66 O PRO A 5 10.027 -7.676 0.512 1.00 72.22 O ATOM 67 CB PRO A 5 7.918 -4.738 0.330 1.00 12.51 C ATOM 68 CG PRO A 5 6.469 -5.053 0.476 1.00 22.51 C ATOM 69 CD PRO A 5 6.119 -5.937 -0.689 1.00 33.43 C ATOM 0 HA PRO A 5 9.361 -5.780 -0.975 1.00 71.34 H new ATOM 0 HB2 PRO A 5 8.375 -4.522 1.296 1.00 12.51 H new ATOM 0 HB3 PRO A 5 8.071 -3.860 -0.298 1.00 12.51 H new ATOM 0 HG2 PRO A 5 6.273 -5.558 1.422 1.00 22.51 H new ATOM 0 HG3 PRO A 5 5.869 -4.143 0.470 1.00 22.51 H new ATOM 0 HD2 PRO A 5 5.348 -6.661 -0.426 1.00 33.43 H new ATOM 0 HD3 PRO A 5 5.740 -5.359 -1.532 1.00 33.43 H new ATOM 77 N VAL A 6 8.540 -6.825 1.971 1.00 43.23 N ATOM 78 CA VAL A 6 8.994 -7.650 3.083 1.00 23.35 C ATOM 79 C VAL A 6 7.876 -8.556 3.588 1.00 3.41 C ATOM 80 O VAL A 6 6.757 -8.115 3.849 1.00 12.44 O ATOM 81 CB VAL A 6 9.507 -6.786 4.251 1.00 74.10 C ATOM 82 CG1 VAL A 6 8.514 -5.679 4.572 1.00 70.03 C ATOM 83 CG2 VAL A 6 9.770 -7.648 5.476 1.00 21.51 C ATOM 0 H VAL A 6 7.772 -6.194 2.200 1.00 43.23 H new ATOM 0 HA VAL A 6 9.813 -8.263 2.708 1.00 23.35 H new ATOM 0 HB VAL A 6 10.447 -6.323 3.952 1.00 74.10 H new ATOM 0 HG11 VAL A 6 8.893 -5.079 5.399 1.00 70.03 H new ATOM 0 HG12 VAL A 6 8.380 -5.045 3.696 1.00 70.03 H new ATOM 0 HG13 VAL A 6 7.557 -6.119 4.851 1.00 70.03 H new ATOM 0 HG21 VAL A 6 10.132 -7.021 6.291 1.00 21.51 H new ATOM 0 HG22 VAL A 6 8.846 -8.141 5.779 1.00 21.51 H new ATOM 0 HG23 VAL A 6 10.521 -8.401 5.237 1.00 21.51 H new ATOM 93 N PRO A 7 8.184 -9.853 3.730 1.00 62.33 N ATOM 94 CA PRO A 7 7.219 -10.849 4.205 1.00 11.34 C ATOM 95 C PRO A 7 6.879 -10.667 5.681 1.00 73.53 C ATOM 96 O PRO A 7 6.686 -11.643 6.407 1.00 54.00 O ATOM 97 CB PRO A 7 7.942 -12.179 3.983 1.00 64.11 C ATOM 98 CG PRO A 7 9.391 -11.833 4.015 1.00 10.44 C ATOM 99 CD PRO A 7 9.499 -10.449 3.437 1.00 12.20 C ATOM 0 HA PRO A 7 6.266 -10.775 3.682 1.00 11.34 H new ATOM 0 HB2 PRO A 7 7.690 -12.901 4.760 1.00 64.11 H new ATOM 0 HB3 PRO A 7 7.663 -12.627 3.029 1.00 64.11 H new ATOM 0 HG2 PRO A 7 9.777 -11.861 5.034 1.00 10.44 H new ATOM 0 HG3 PRO A 7 9.975 -12.546 3.433 1.00 10.44 H new ATOM 0 HD2 PRO A 7 10.308 -9.883 3.898 1.00 12.20 H new ATOM 0 HD3 PRO A 7 9.699 -10.475 2.366 1.00 12.20 H new ATOM 107 N ILE A 8 6.807 -9.415 6.117 1.00 54.51 N ATOM 108 CA ILE A 8 6.488 -9.107 7.506 1.00 51.24 C ATOM 109 C ILE A 8 5.112 -9.644 7.886 1.00 43.41 C ATOM 110 O ILE A 8 4.366 -10.126 7.034 1.00 71.13 O ATOM 111 CB ILE A 8 6.525 -7.590 7.769 1.00 44.21 C ATOM 112 CG1 ILE A 8 5.925 -6.830 6.585 1.00 42.55 C ATOM 113 CG2 ILE A 8 7.953 -7.133 8.030 1.00 12.32 C ATOM 114 CD1 ILE A 8 4.570 -7.348 6.158 1.00 73.10 C ATOM 0 H ILE A 8 6.965 -8.597 5.529 1.00 54.51 H new ATOM 0 HA ILE A 8 7.247 -9.592 8.119 1.00 51.24 H new ATOM 0 HB ILE A 8 5.927 -7.375 8.655 1.00 44.21 H new ATOM 0 HG12 ILE A 8 5.835 -5.776 6.848 1.00 42.55 H new ATOM 0 HG13 ILE A 8 6.611 -6.890 5.740 1.00 42.55 H new ATOM 0 HG21 ILE A 8 7.963 -6.059 8.214 1.00 12.32 H new ATOM 0 HG22 ILE A 8 8.348 -7.654 8.902 1.00 12.32 H new ATOM 0 HG23 ILE A 8 8.572 -7.358 7.161 1.00 12.32 H new ATOM 0 HD11 ILE A 8 4.206 -6.762 5.314 1.00 73.10 H new ATOM 0 HD12 ILE A 8 4.657 -8.394 5.863 1.00 73.10 H new ATOM 0 HD13 ILE A 8 3.869 -7.262 6.989 1.00 73.10 H new ATOM 126 N ILE A 9 4.783 -9.554 9.170 1.00 32.51 N ATOM 127 CA ILE A 9 3.495 -10.029 9.663 1.00 45.54 C ATOM 128 C ILE A 9 2.459 -8.910 9.656 1.00 74.44 C ATOM 129 O ILE A 9 2.768 -7.761 9.969 1.00 1.42 O ATOM 130 CB ILE A 9 3.613 -10.596 11.090 1.00 51.53 C ATOM 131 CG1 ILE A 9 2.224 -10.894 11.659 1.00 4.12 C ATOM 132 CG2 ILE A 9 4.361 -9.621 11.987 1.00 41.01 C ATOM 133 CD1 ILE A 9 1.456 -11.928 10.867 1.00 70.40 C ATOM 0 H ILE A 9 5.389 -9.157 9.888 1.00 32.51 H new ATOM 0 HA ILE A 9 3.173 -10.824 8.991 1.00 45.54 H new ATOM 0 HB ILE A 9 4.177 -11.528 11.050 1.00 51.53 H new ATOM 0 HG12 ILE A 9 2.328 -11.240 12.688 1.00 4.12 H new ATOM 0 HG13 ILE A 9 1.647 -9.970 11.690 1.00 4.12 H new ATOM 0 HG21 ILE A 9 4.436 -10.036 12.992 1.00 41.01 H new ATOM 0 HG22 ILE A 9 5.361 -9.453 11.588 1.00 41.01 H new ATOM 0 HG23 ILE A 9 3.822 -8.674 12.025 1.00 41.01 H new ATOM 0 HD11 ILE A 9 0.481 -12.089 11.328 1.00 70.40 H new ATOM 0 HD12 ILE A 9 1.320 -11.576 9.844 1.00 70.40 H new ATOM 0 HD13 ILE A 9 2.012 -12.866 10.857 1.00 70.40 H new ATOM 145 N TYR A 10 1.227 -9.256 9.298 1.00 50.34 N ATOM 146 CA TYR A 10 0.144 -8.281 9.249 1.00 34.12 C ATOM 147 C TYR A 10 -1.114 -8.831 9.914 1.00 34.41 C ATOM 148 O TYR A 10 -1.523 -9.964 9.655 1.00 12.25 O ATOM 149 CB TYR A 10 -0.159 -7.895 7.800 1.00 31.23 C ATOM 150 CG TYR A 10 -1.139 -8.823 7.119 1.00 72.13 C ATOM 151 CD1 TYR A 10 -0.721 -10.034 6.581 1.00 25.12 C ATOM 152 CD2 TYR A 10 -2.483 -8.489 7.011 1.00 13.42 C ATOM 153 CE1 TYR A 10 -1.612 -10.885 5.957 1.00 51.11 C ATOM 154 CE2 TYR A 10 -3.382 -9.334 6.390 1.00 53.31 C ATOM 155 CZ TYR A 10 -2.942 -10.530 5.864 1.00 21.52 C ATOM 156 OH TYR A 10 -3.834 -11.374 5.243 1.00 20.43 O ATOM 0 H TYR A 10 0.954 -10.204 9.038 1.00 50.34 H new ATOM 0 HA TYR A 10 0.464 -7.393 9.795 1.00 34.12 H new ATOM 0 HB2 TYR A 10 -0.557 -6.881 7.779 1.00 31.23 H new ATOM 0 HB3 TYR A 10 0.772 -7.884 7.233 1.00 31.23 H new ATOM 0 HD1 TYR A 10 0.319 -10.315 6.652 1.00 25.12 H new ATOM 0 HD2 TYR A 10 -2.831 -7.552 7.420 1.00 13.42 H new ATOM 0 HE1 TYR A 10 -1.270 -11.823 5.544 1.00 51.11 H new ATOM 0 HE2 TYR A 10 -4.424 -9.059 6.317 1.00 53.31 H new ATOM 0 HH TYR A 10 -3.343 -12.045 4.724 1.00 20.43 H new ATOM 166 N CYS A 11 -1.725 -8.021 10.772 1.00 21.13 N ATOM 167 CA CYS A 11 -2.937 -8.424 11.476 1.00 44.04 C ATOM 168 C CYS A 11 -4.181 -7.927 10.744 1.00 24.45 C ATOM 169 O CYS A 11 -4.413 -6.724 10.641 1.00 13.14 O ATOM 170 CB CYS A 11 -2.924 -7.884 12.907 1.00 23.53 C ATOM 171 SG CYS A 11 -1.763 -8.746 14.016 1.00 44.41 S ATOM 0 H CYS A 11 -1.400 -7.081 10.997 1.00 21.13 H new ATOM 0 HA CYS A 11 -2.965 -9.513 11.506 1.00 44.04 H new ATOM 0 HB2 CYS A 11 -2.668 -6.825 12.882 1.00 23.53 H new ATOM 0 HB3 CYS A 11 -3.929 -7.959 13.322 1.00 23.53 H new ATOM 176 N ASN A 12 -4.976 -8.864 10.239 1.00 74.11 N ATOM 177 CA ASN A 12 -6.197 -8.522 9.517 1.00 63.20 C ATOM 178 C ASN A 12 -7.395 -8.488 10.460 1.00 33.02 C ATOM 179 O ASN A 12 -8.004 -9.520 10.744 1.00 11.44 O ATOM 180 CB ASN A 12 -6.447 -9.528 8.392 1.00 74.50 C ATOM 181 CG ASN A 12 -6.939 -8.864 7.121 1.00 50.33 C ATOM 182 OD1 ASN A 12 -7.443 -7.741 7.149 1.00 34.11 O ATOM 183 ND2 ASN A 12 -6.794 -9.556 5.997 1.00 60.31 N ATOM 0 H ASN A 12 -4.798 -9.865 10.316 1.00 74.11 H new ATOM 0 HA ASN A 12 -6.069 -7.529 9.086 1.00 63.20 H new ATOM 0 HB2 ASN A 12 -5.525 -10.070 8.182 1.00 74.50 H new ATOM 0 HB3 ASN A 12 -7.181 -10.263 8.722 1.00 74.50 H new ATOM 0 HD21 ASN A 12 -7.106 -9.160 5.110 1.00 60.31 H new ATOM 0 HD22 ASN A 12 -6.371 -10.484 6.020 1.00 60.31 H new ATOM 190 N ARG A 13 -7.729 -7.295 10.942 1.00 45.03 N ATOM 191 CA ARG A 13 -8.854 -7.126 11.853 1.00 23.03 C ATOM 192 C ARG A 13 -10.128 -7.721 11.260 1.00 3.05 C ATOM 193 O ARG A 13 -11.042 -8.106 11.989 1.00 31.32 O ATOM 194 CB ARG A 13 -9.067 -5.644 12.165 1.00 53.45 C ATOM 195 CG ARG A 13 -10.380 -5.092 11.632 1.00 64.25 C ATOM 196 CD ARG A 13 -10.534 -3.614 11.953 1.00 35.13 C ATOM 197 NE ARG A 13 -9.857 -2.767 10.975 1.00 34.01 N ATOM 198 CZ ARG A 13 -9.929 -1.441 10.977 1.00 50.41 C ATOM 199 NH1 ARG A 13 -10.644 -0.813 11.901 1.00 65.21 N ATOM 200 NH2 ARG A 13 -9.285 -0.739 10.053 1.00 4.13 N ATOM 0 H ARG A 13 -7.236 -6.431 10.716 1.00 45.03 H new ATOM 0 HA ARG A 13 -8.623 -7.655 12.778 1.00 23.03 H new ATOM 0 HB2 ARG A 13 -9.034 -5.500 13.245 1.00 53.45 H new ATOM 0 HB3 ARG A 13 -8.243 -5.070 11.742 1.00 53.45 H new ATOM 0 HG2 ARG A 13 -10.426 -5.238 10.553 1.00 64.25 H new ATOM 0 HG3 ARG A 13 -11.212 -5.648 12.064 1.00 64.25 H new ATOM 0 HD2 ARG A 13 -11.593 -3.358 11.982 1.00 35.13 H new ATOM 0 HD3 ARG A 13 -10.130 -3.415 12.946 1.00 35.13 H new ATOM 0 HE ARG A 13 -9.298 -3.218 10.251 1.00 34.01 H new ATOM 0 HH11 ARG A 13 -11.141 -1.349 12.613 1.00 65.21 H new ATOM 0 HH12 ARG A 13 -10.697 0.206 11.900 1.00 65.21 H new ATOM 0 HH21 ARG A 13 -8.734 -1.218 9.341 1.00 4.13 H new ATOM 0 HH22 ARG A 13 -9.341 0.279 10.055 1.00 4.13 H new ATOM 214 N ARG A 14 -10.180 -7.792 9.934 1.00 11.24 N ATOM 215 CA ARG A 14 -11.342 -8.338 9.244 1.00 53.11 C ATOM 216 C ARG A 14 -11.613 -9.773 9.686 1.00 65.21 C ATOM 217 O ARG A 14 -12.758 -10.154 9.932 1.00 4.12 O ATOM 218 CB ARG A 14 -11.131 -8.291 7.729 1.00 11.55 C ATOM 219 CG ARG A 14 -11.471 -6.945 7.109 1.00 62.20 C ATOM 220 CD ARG A 14 -10.591 -6.649 5.905 1.00 61.14 C ATOM 221 NE ARG A 14 -10.651 -5.243 5.515 1.00 13.11 N ATOM 222 CZ ARG A 14 -9.790 -4.674 4.679 1.00 70.32 C ATOM 223 NH1 ARG A 14 -8.808 -5.388 4.147 1.00 63.32 N ATOM 224 NH2 ARG A 14 -9.911 -3.389 4.373 1.00 43.21 N ATOM 0 H ARG A 14 -9.431 -7.478 9.316 1.00 11.24 H new ATOM 0 HA ARG A 14 -12.207 -7.727 9.503 1.00 53.11 H new ATOM 0 HB2 ARG A 14 -10.091 -8.531 7.508 1.00 11.55 H new ATOM 0 HB3 ARG A 14 -11.743 -9.062 7.261 1.00 11.55 H new ATOM 0 HG2 ARG A 14 -12.518 -6.936 6.807 1.00 62.20 H new ATOM 0 HG3 ARG A 14 -11.348 -6.159 7.854 1.00 62.20 H new ATOM 0 HD2 ARG A 14 -9.560 -6.918 6.135 1.00 61.14 H new ATOM 0 HD3 ARG A 14 -10.903 -7.271 5.066 1.00 61.14 H new ATOM 0 HE ARG A 14 -11.395 -4.666 5.906 1.00 13.11 H new ATOM 0 HH11 ARG A 14 -8.712 -6.377 4.379 1.00 63.32 H new ATOM 0 HH12 ARG A 14 -8.148 -4.949 3.505 1.00 63.32 H new ATOM 0 HH21 ARG A 14 -10.666 -2.837 4.780 1.00 43.21 H new ATOM 0 HH22 ARG A 14 -9.249 -2.953 3.731 1.00 43.21 H new ATOM 238 N THR A 15 -10.550 -10.567 9.784 1.00 54.20 N ATOM 239 CA THR A 15 -10.673 -11.960 10.194 1.00 4.12 C ATOM 240 C THR A 15 -10.047 -12.186 11.566 1.00 54.00 C ATOM 241 O THR A 15 -9.906 -13.323 12.015 1.00 44.34 O ATOM 242 CB THR A 15 -10.007 -12.906 9.177 1.00 44.41 C ATOM 243 OG1 THR A 15 -9.886 -14.219 9.735 1.00 51.21 O ATOM 244 CG2 THR A 15 -8.632 -12.390 8.779 1.00 61.25 C ATOM 0 H THR A 15 -9.595 -10.268 9.585 1.00 54.20 H new ATOM 0 HA THR A 15 -11.739 -12.182 10.242 1.00 4.12 H new ATOM 0 HB THR A 15 -10.635 -12.947 8.287 1.00 44.41 H new ATOM 0 HG1 THR A 15 -10.393 -14.267 10.572 1.00 51.21 H new ATOM 0 HG21 THR A 15 -8.181 -13.074 8.060 1.00 61.25 H new ATOM 0 HG22 THR A 15 -8.730 -11.403 8.328 1.00 61.25 H new ATOM 0 HG23 THR A 15 -7.998 -12.323 9.663 1.00 61.25 H new ATOM 252 N GLY A 16 -9.675 -11.095 12.229 1.00 73.01 N ATOM 253 CA GLY A 16 -9.070 -11.196 13.544 1.00 61.51 C ATOM 254 C GLY A 16 -7.946 -12.212 13.588 1.00 62.51 C ATOM 255 O GLY A 16 -7.902 -13.063 14.477 1.00 64.11 O ATOM 0 H GLY A 16 -9.782 -10.143 11.879 1.00 73.01 H new ATOM 0 HA2 GLY A 16 -8.685 -10.220 13.840 1.00 61.51 H new ATOM 0 HA3 GLY A 16 -9.833 -11.471 14.272 1.00 61.51 H new ATOM 259 N LYS A 17 -7.035 -12.126 12.625 1.00 64.22 N ATOM 260 CA LYS A 17 -5.904 -13.045 12.556 1.00 55.14 C ATOM 261 C LYS A 17 -4.738 -12.417 11.800 1.00 51.34 C ATOM 262 O LYS A 17 -4.932 -11.741 10.789 1.00 51.50 O ATOM 263 CB LYS A 17 -6.323 -14.350 11.875 1.00 20.44 C ATOM 264 CG LYS A 17 -7.220 -15.224 12.735 1.00 15.41 C ATOM 265 CD LYS A 17 -7.497 -16.562 12.072 1.00 72.33 C ATOM 266 CE LYS A 17 -8.816 -17.156 12.543 1.00 51.35 C ATOM 267 NZ LYS A 17 -9.973 -16.612 11.779 1.00 51.12 N ATOM 0 H LYS A 17 -7.057 -11.429 11.881 1.00 64.22 H new ATOM 0 HA LYS A 17 -5.580 -13.260 13.574 1.00 55.14 H new ATOM 0 HB2 LYS A 17 -6.842 -14.115 10.946 1.00 20.44 H new ATOM 0 HB3 LYS A 17 -5.429 -14.914 11.607 1.00 20.44 H new ATOM 0 HG2 LYS A 17 -6.749 -15.388 13.704 1.00 15.41 H new ATOM 0 HG3 LYS A 17 -8.162 -14.708 12.922 1.00 15.41 H new ATOM 0 HD2 LYS A 17 -7.520 -16.435 10.990 1.00 72.33 H new ATOM 0 HD3 LYS A 17 -6.685 -17.254 12.294 1.00 72.33 H new ATOM 0 HE2 LYS A 17 -8.786 -18.240 12.434 1.00 51.35 H new ATOM 0 HE3 LYS A 17 -8.950 -16.946 13.604 1.00 51.35 H new ATOM 0 HZ1 LYS A 17 -10.593 -16.078 12.421 1.00 51.12 H new ATOM 0 HZ2 LYS A 17 -9.627 -15.981 11.028 1.00 51.12 H new ATOM 0 HZ3 LYS A 17 -10.508 -17.396 11.354 1.00 51.12 H new ATOM 281 N CYS A 18 -3.526 -12.645 12.295 1.00 73.44 N ATOM 282 CA CYS A 18 -2.328 -12.103 11.666 1.00 60.22 C ATOM 283 C CYS A 18 -1.686 -13.133 10.741 1.00 44.13 C ATOM 284 O CYS A 18 -1.538 -14.300 11.103 1.00 40.30 O ATOM 285 CB CYS A 18 -1.323 -11.661 12.731 1.00 21.43 C ATOM 286 SG CYS A 18 -2.052 -10.673 14.077 1.00 41.13 S ATOM 0 H CYS A 18 -3.348 -13.202 13.131 1.00 73.44 H new ATOM 0 HA CYS A 18 -2.620 -11.238 11.071 1.00 60.22 H new ATOM 0 HB2 CYS A 18 -0.851 -12.545 13.159 1.00 21.43 H new ATOM 0 HB3 CYS A 18 -0.535 -11.079 12.253 1.00 21.43 H new ATOM 291 N GLN A 19 -1.306 -12.691 9.546 1.00 70.51 N ATOM 292 CA GLN A 19 -0.680 -13.575 8.569 1.00 11.22 C ATOM 293 C GLN A 19 0.501 -12.887 7.892 1.00 72.52 C ATOM 294 O GLN A 19 0.848 -11.755 8.227 1.00 53.34 O ATOM 295 CB GLN A 19 -1.702 -14.013 7.518 1.00 25.45 C ATOM 296 CG GLN A 19 -3.003 -13.229 7.570 1.00 5.30 C ATOM 297 CD GLN A 19 -3.977 -13.781 8.592 1.00 41.32 C ATOM 298 OE1 GLN A 19 -3.622 -14.631 9.408 1.00 33.44 O ATOM 299 NE2 GLN A 19 -5.213 -13.298 8.552 1.00 74.30 N ATOM 0 H GLN A 19 -1.420 -11.728 9.231 1.00 70.51 H new ATOM 0 HA GLN A 19 -0.311 -14.455 9.096 1.00 11.22 H new ATOM 0 HB2 GLN A 19 -1.261 -13.904 6.527 1.00 25.45 H new ATOM 0 HB3 GLN A 19 -1.920 -15.072 7.655 1.00 25.45 H new ATOM 0 HG2 GLN A 19 -2.786 -12.187 7.807 1.00 5.30 H new ATOM 0 HG3 GLN A 19 -3.470 -13.242 6.585 1.00 5.30 H new ATOM 0 HE21 GLN A 19 -5.463 -12.594 7.858 1.00 74.30 H new ATOM 0 HE22 GLN A 19 -5.912 -13.631 9.215 1.00 74.30 H new ATOM 308 N ARG A 20 1.115 -13.580 6.938 1.00 73.10 N ATOM 309 CA ARG A 20 2.258 -13.037 6.215 1.00 51.24 C ATOM 310 C ARG A 20 1.875 -12.681 4.781 1.00 61.51 C ATOM 311 O ARG A 20 1.391 -13.527 4.030 1.00 63.55 O ATOM 312 CB ARG A 20 3.411 -14.042 6.212 1.00 42.13 C ATOM 313 CG ARG A 20 4.166 -14.106 7.529 1.00 25.01 C ATOM 314 CD ARG A 20 4.992 -15.378 7.636 1.00 23.45 C ATOM 315 NE ARG A 20 5.368 -15.672 9.017 1.00 60.32 N ATOM 316 CZ ARG A 20 6.063 -16.746 9.377 1.00 41.43 C ATOM 317 NH1 ARG A 20 6.456 -17.622 8.463 1.00 44.13 N ATOM 318 NH2 ARG A 20 6.367 -16.944 10.653 1.00 15.31 N ATOM 0 H ARG A 20 0.840 -14.518 6.648 1.00 73.10 H new ATOM 0 HA ARG A 20 2.579 -12.128 6.723 1.00 51.24 H new ATOM 0 HB2 ARG A 20 3.018 -15.032 5.979 1.00 42.13 H new ATOM 0 HB3 ARG A 20 4.108 -13.780 5.416 1.00 42.13 H new ATOM 0 HG2 ARG A 20 4.819 -13.238 7.618 1.00 25.01 H new ATOM 0 HG3 ARG A 20 3.459 -14.059 8.358 1.00 25.01 H new ATOM 0 HD2 ARG A 20 4.424 -16.214 7.229 1.00 23.45 H new ATOM 0 HD3 ARG A 20 5.892 -15.278 7.029 1.00 23.45 H new ATOM 0 HE ARG A 20 5.081 -15.017 9.745 1.00 60.32 H new ATOM 0 HH11 ARG A 20 6.225 -17.473 7.481 1.00 44.13 H new ATOM 0 HH12 ARG A 20 6.989 -18.445 8.742 1.00 44.13 H new ATOM 0 HH21 ARG A 20 6.067 -16.272 11.359 1.00 15.31 H new ATOM 0 HH22 ARG A 20 6.900 -17.769 10.928 1.00 15.31 H new ATOM 332 N MET A 21 2.095 -11.425 4.409 1.00 1.54 N ATOM 333 CA MET A 21 1.774 -10.958 3.066 1.00 53.23 C ATOM 334 C MET A 21 2.977 -10.272 2.426 1.00 14.43 C ATOM 335 O MET A 21 4.093 -10.790 2.464 1.00 20.43 O ATOM 336 CB MET A 21 0.585 -9.995 3.108 1.00 64.13 C ATOM 337 CG MET A 21 0.792 -8.815 4.043 1.00 43.33 C ATOM 338 SD MET A 21 1.559 -7.404 3.221 1.00 34.15 S ATOM 339 CE MET A 21 0.880 -6.048 4.174 1.00 15.21 C ATOM 0 H MET A 21 2.495 -10.712 5.019 1.00 1.54 H new ATOM 0 HA MET A 21 1.509 -11.825 2.461 1.00 53.23 H new ATOM 0 HB2 MET A 21 0.394 -9.622 2.102 1.00 64.13 H new ATOM 0 HB3 MET A 21 -0.305 -10.543 3.419 1.00 64.13 H new ATOM 0 HG2 MET A 21 -0.170 -8.511 4.457 1.00 43.33 H new ATOM 0 HG3 MET A 21 1.416 -9.126 4.881 1.00 43.33 H new ATOM 0 HE1 MET A 21 1.262 -5.104 3.786 1.00 15.21 H new ATOM 0 HE2 MET A 21 -0.207 -6.059 4.098 1.00 15.21 H new ATOM 0 HE3 MET A 21 1.172 -6.155 5.219 1.00 15.21 H new TER 349 MET A 21