USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 228 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+ 148:sc= 0.0033 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 166:sc=-0.00135 (180deg=-0.122) USER MOD Single : A 11 HIS : no HD1:sc=-0.00132 X(o=-0.0013,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.012 X(o=-0.012,f=-0.012) USER MOD Single : A 14 HIS : no HD1:sc= -0.256 X(o=-0.26,f=-0.02) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0663) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.804 -0.715 -0.503 1.00 42.51 N ATOM 2 CA GLY A 1 2.424 0.476 -1.240 1.00 31.30 C ATOM 3 C GLY A 1 1.536 0.165 -2.428 1.00 75.51 C ATOM 4 O GLY A 1 1.772 -0.805 -3.150 1.00 51.03 O ATOM 0 H1 GLY A 1 3.752 -0.584 -0.097 1.00 42.51 H new ATOM 0 H2 GLY A 1 2.120 -0.883 0.262 1.00 42.51 H new ATOM 0 H3 GLY A 1 2.812 -1.533 -1.145 1.00 42.51 H new ATOM 0 HA2 GLY A 1 1.904 1.162 -0.572 1.00 31.30 H new ATOM 0 HA3 GLY A 1 3.322 0.987 -1.586 1.00 31.30 H new ATOM 10 N TYR A 2 0.513 0.986 -2.632 1.00 45.15 N ATOM 11 CA TYR A 2 -0.416 0.790 -3.739 1.00 71.14 C ATOM 12 C TYR A 2 -0.271 1.901 -4.775 1.00 71.42 C ATOM 13 O TYR A 2 0.524 2.826 -4.604 1.00 21.53 O ATOM 14 CB TYR A 2 -1.855 0.743 -3.223 1.00 0.31 C ATOM 15 CG TYR A 2 -2.177 1.837 -2.230 1.00 11.25 C ATOM 16 CD1 TYR A 2 -1.926 1.668 -0.873 1.00 52.12 C ATOM 17 CD2 TYR A 2 -2.734 3.039 -2.647 1.00 1.14 C ATOM 18 CE1 TYR A 2 -2.219 2.664 0.038 1.00 63.30 C ATOM 19 CE2 TYR A 2 -3.029 4.042 -1.743 1.00 52.24 C ATOM 20 CZ TYR A 2 -2.771 3.849 -0.402 1.00 74.30 C ATOM 21 OH TYR A 2 -3.064 4.845 0.501 1.00 32.24 O ATOM 0 H TYR A 2 0.305 1.794 -2.045 1.00 45.15 H new ATOM 0 HA TYR A 2 -0.177 -0.161 -4.216 1.00 71.14 H new ATOM 0 HB2 TYR A 2 -2.538 0.819 -4.069 1.00 0.31 H new ATOM 0 HB3 TYR A 2 -2.033 -0.225 -2.755 1.00 0.31 H new ATOM 0 HD1 TYR A 2 -1.494 0.741 -0.525 1.00 52.12 H new ATOM 0 HD2 TYR A 2 -2.940 3.193 -3.696 1.00 1.14 H new ATOM 0 HE1 TYR A 2 -2.017 2.516 1.089 1.00 63.30 H new ATOM 0 HE2 TYR A 2 -3.459 4.972 -2.085 1.00 52.24 H new ATOM 0 HH TYR A 2 -3.446 5.614 0.028 1.00 32.24 H new ATOM 31 N CYS A 3 -1.045 1.802 -5.850 1.00 72.33 N ATOM 32 CA CYS A 3 -1.005 2.796 -6.916 1.00 43.33 C ATOM 33 C CYS A 3 -2.407 3.078 -7.449 1.00 43.21 C ATOM 34 O CYS A 3 -3.308 2.248 -7.326 1.00 42.34 O ATOM 35 CB CYS A 3 -0.100 2.319 -8.054 1.00 55.12 C ATOM 36 SG CYS A 3 -0.435 0.615 -8.605 1.00 33.24 S ATOM 0 H CYS A 3 -1.708 1.043 -6.006 1.00 72.33 H new ATOM 0 HA CYS A 3 -0.600 3.720 -6.503 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.215 2.993 -8.903 1.00 55.12 H new ATOM 0 HB3 CYS A 3 0.939 2.388 -7.731 1.00 55.12 H new ATOM 41 N ALA A 4 -2.582 4.254 -8.042 1.00 13.20 N ATOM 42 CA ALA A 4 -3.873 4.646 -8.598 1.00 44.14 C ATOM 43 C ALA A 4 -4.035 4.131 -10.023 1.00 41.44 C ATOM 44 O ALA A 4 -3.052 3.853 -10.708 1.00 21.54 O ATOM 45 CB ALA A 4 -4.027 6.158 -8.558 1.00 44.33 C ATOM 0 H ALA A 4 -1.847 4.953 -8.150 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.656 4.197 -7.987 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -4.994 6.436 -8.976 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -3.965 6.503 -7.526 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.232 6.620 -9.144 1.00 44.33 H new ATOM 51 N GLU A 5 -5.284 4.008 -10.464 1.00 12.14 N ATOM 52 CA GLU A 5 -5.573 3.527 -11.810 1.00 52.13 C ATOM 53 C GLU A 5 -6.136 4.647 -12.680 1.00 43.43 C ATOM 54 O GLU A 5 -6.331 5.771 -12.216 1.00 3.31 O ATOM 55 CB GLU A 5 -6.564 2.362 -11.755 1.00 55.21 C ATOM 56 CG GLU A 5 -5.932 1.043 -11.344 1.00 31.41 C ATOM 57 CD GLU A 5 -6.956 -0.055 -11.134 1.00 24.33 C ATOM 58 OE1 GLU A 5 -7.607 -0.063 -10.068 1.00 15.22 O1- ATOM 59 OE2 GLU A 5 -7.106 -0.905 -12.035 1.00 0.02 O ATOM 0 H GLU A 5 -6.110 4.234 -9.910 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.639 3.182 -12.254 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.361 2.607 -11.053 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.027 2.244 -12.735 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -5.222 0.731 -12.110 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.366 1.187 -10.424 1.00 31.41 H new ATOM 66 N LYS A 6 -6.393 4.333 -13.946 1.00 53.43 N ATOM 67 CA LYS A 6 -6.934 5.311 -14.882 1.00 22.21 C ATOM 68 C LYS A 6 -8.229 5.916 -14.350 1.00 10.44 C ATOM 69 O LYS A 6 -9.193 5.201 -14.077 1.00 72.14 O ATOM 70 CB LYS A 6 -7.184 4.659 -16.244 1.00 73.14 C ATOM 71 CG LYS A 6 -7.428 5.658 -17.360 1.00 4.13 C ATOM 72 CD LYS A 6 -7.652 4.963 -18.692 1.00 53.41 C ATOM 73 CE LYS A 6 -9.108 4.564 -18.875 1.00 41.42 C ATOM 74 NZ LYS A 6 -9.898 5.635 -19.544 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.235 3.408 -14.347 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.202 6.110 -14.997 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.326 4.039 -16.504 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -8.045 3.995 -16.167 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -8.297 6.270 -17.118 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -6.575 6.332 -17.439 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -7.350 5.625 -19.504 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -7.021 4.077 -18.752 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -9.162 3.650 -19.466 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -9.548 4.342 -17.903 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -10.885 5.324 -19.650 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -9.868 6.500 -18.968 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -9.494 5.830 -20.482 1.00 73.04 H new ATOM 88 N GLY A 7 -8.244 7.238 -14.206 1.00 65.54 N ATOM 89 CA GLY A 7 -9.427 7.916 -13.709 1.00 35.34 C ATOM 90 C GLY A 7 -9.396 8.108 -12.205 1.00 65.24 C ATOM 91 O GLY A 7 -10.108 8.956 -11.667 1.00 13.33 O ATOM 0 H GLY A 7 -7.459 7.851 -14.425 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.516 8.888 -14.195 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.313 7.341 -13.981 1.00 35.34 H new ATOM 95 N ILE A 8 -8.571 7.318 -11.526 1.00 53.05 N ATOM 96 CA ILE A 8 -8.451 7.406 -10.077 1.00 25.51 C ATOM 97 C ILE A 8 -7.626 8.620 -9.665 1.00 21.01 C ATOM 98 O ILE A 8 -6.397 8.602 -9.736 1.00 10.01 O ATOM 99 CB ILE A 8 -7.807 6.137 -9.488 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.614 4.898 -9.883 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.705 6.249 -7.974 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.049 4.935 -9.407 1.00 31.12 C ATOM 0 H ILE A 8 -7.976 6.610 -11.957 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.462 7.508 -9.683 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.801 6.036 -9.894 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.602 4.797 -10.968 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.127 4.012 -9.475 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.248 5.345 -7.572 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.092 7.112 -7.713 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.702 6.371 -7.550 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.561 4.026 -9.723 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.070 5.004 -8.319 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.552 5.802 -9.835 1.00 31.12 H new ATOM 114 N LYS A 9 -8.310 9.674 -9.233 1.00 24.43 N ATOM 115 CA LYS A 9 -7.641 10.897 -8.807 1.00 63.34 C ATOM 116 C LYS A 9 -6.624 10.607 -7.706 1.00 64.35 C ATOM 117 O LYS A 9 -6.931 9.925 -6.729 1.00 64.23 O ATOM 118 CB LYS A 9 -8.667 11.918 -8.310 1.00 13.33 C ATOM 119 CG LYS A 9 -9.352 12.686 -9.427 1.00 43.05 C ATOM 120 CD LYS A 9 -10.786 13.037 -9.066 1.00 53.10 C ATOM 121 CE LYS A 9 -11.573 13.490 -10.287 1.00 71.31 C ATOM 122 NZ LYS A 9 -11.879 12.355 -11.201 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.327 9.706 -9.169 1.00 24.43 H new ATOM 0 HA LYS A 9 -7.113 11.310 -9.667 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -9.423 11.402 -7.719 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -8.171 12.625 -7.646 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -8.795 13.599 -9.636 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -9.341 12.090 -10.339 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -11.273 12.170 -8.619 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.790 13.827 -8.315 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -12.503 13.959 -9.966 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -11.003 14.247 -10.826 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -12.605 12.647 -11.886 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -11.016 12.076 -11.709 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -12.230 11.548 -10.647 1.00 32.34 H new ATOM 136 N CYS A 10 -5.415 11.130 -7.872 1.00 32.15 N ATOM 137 CA CYS A 10 -4.353 10.927 -6.894 1.00 13.41 C ATOM 138 C CYS A 10 -3.872 12.262 -6.330 1.00 5.45 C ATOM 139 O CYS A 10 -3.691 13.231 -7.067 1.00 62.30 O ATOM 140 CB CYS A 10 -3.180 10.179 -7.530 1.00 31.41 C ATOM 141 SG CYS A 10 -2.637 10.866 -9.128 1.00 21.53 S ATOM 0 H CYS A 10 -5.146 11.698 -8.675 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.756 10.329 -6.076 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.338 10.189 -6.838 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.463 9.136 -7.672 1.00 31.41 H new ATOM 146 N HIS A 11 -3.666 12.303 -5.017 1.00 42.42 N ATOM 147 CA HIS A 11 -3.206 13.517 -4.353 1.00 71.02 C ATOM 148 C HIS A 11 -1.687 13.516 -4.212 1.00 41.55 C ATOM 149 O HIS A 11 -1.019 14.484 -4.576 1.00 55.20 O ATOM 150 CB HIS A 11 -3.858 13.649 -2.977 1.00 11.35 C ATOM 151 CG HIS A 11 -5.274 14.134 -3.029 1.00 42.52 C ATOM 152 ND1 HIS A 11 -5.837 14.920 -2.044 1.00 42.31 N ATOM 153 CD2 HIS A 11 -6.242 13.942 -3.955 1.00 65.15 C ATOM 154 CE1 HIS A 11 -7.091 15.188 -2.363 1.00 55.23 C ATOM 155 NE2 HIS A 11 -7.361 14.607 -3.517 1.00 31.32 N ATOM 0 H HIS A 11 -3.810 11.510 -4.392 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.496 14.370 -4.967 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.833 12.680 -2.478 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -3.269 14.336 -2.370 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -6.151 13.372 -4.868 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -7.778 15.782 -1.779 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -8.256 14.646 -4.005 1.00 31.32 H new ATOM 163 N ASN A 12 -1.147 12.423 -3.681 1.00 53.42 N ATOM 164 CA ASN A 12 0.294 12.298 -3.491 1.00 34.40 C ATOM 165 C ASN A 12 0.789 10.940 -3.978 1.00 30.21 C ATOM 166 O ASN A 12 1.966 10.608 -3.826 1.00 3.20 O ATOM 167 CB ASN A 12 0.652 12.486 -2.015 1.00 60.31 C ATOM 168 CG ASN A 12 2.094 12.913 -1.820 1.00 4.41 C ATOM 169 OD1 ASN A 12 2.932 12.125 -1.382 1.00 15.32 O ATOM 170 ND2 ASN A 12 2.389 14.166 -2.146 1.00 31.33 N ATOM 0 H ASN A 12 -1.685 11.612 -3.375 1.00 53.42 H new ATOM 0 HA ASN A 12 0.783 13.075 -4.078 1.00 34.40 H new ATOM 0 HB2 ASN A 12 -0.008 13.234 -1.576 1.00 60.31 H new ATOM 0 HB3 ASN A 12 0.477 11.553 -1.480 1.00 60.31 H new ATOM 0 HD21 ASN A 12 3.343 14.510 -2.037 1.00 31.33 H new ATOM 0 HD22 ASN A 12 1.662 14.784 -2.506 1.00 31.33 H new ATOM 177 N ILE A 13 -0.114 10.161 -4.562 1.00 62.34 N ATOM 178 CA ILE A 13 0.233 8.840 -5.073 1.00 4.52 C ATOM 179 C ILE A 13 0.384 8.860 -6.590 1.00 72.33 C ATOM 180 O ILE A 13 -0.170 9.726 -7.269 1.00 32.32 O ATOM 181 CB ILE A 13 -0.827 7.791 -4.687 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.297 6.380 -4.948 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.115 8.031 -5.460 1.00 10.05 C ATOM 184 CD1 ILE A 13 -1.000 5.312 -4.139 1.00 23.52 C ATOM 0 H ILE A 13 -1.092 10.421 -4.693 1.00 62.34 H new ATOM 0 HA ILE A 13 1.185 8.566 -4.619 1.00 4.52 H new ATOM 0 HB ILE A 13 -1.042 7.887 -3.623 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.404 6.151 -6.008 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.769 6.353 -4.722 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.854 7.282 -5.177 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.498 9.025 -5.229 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.916 7.958 -6.529 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.573 4.337 -4.375 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -0.872 5.517 -3.076 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.062 5.311 -4.383 1.00 23.52 H new ATOM 196 N HIS A 14 1.136 7.899 -7.117 1.00 34.25 N ATOM 197 CA HIS A 14 1.357 7.804 -8.556 1.00 73.30 C ATOM 198 C HIS A 14 0.537 6.667 -9.158 1.00 40.11 C ATOM 199 O HIS A 14 0.219 5.689 -8.480 1.00 51.13 O ATOM 200 CB HIS A 14 2.842 7.589 -8.851 1.00 72.22 C ATOM 201 CG HIS A 14 3.396 6.333 -8.254 1.00 52.12 C ATOM 202 ND1 HIS A 14 3.558 5.165 -8.970 1.00 13.52 N ATOM 203 CD2 HIS A 14 3.828 6.065 -6.999 1.00 3.32 C ATOM 204 CE1 HIS A 14 4.064 4.234 -8.181 1.00 15.02 C ATOM 205 NE2 HIS A 14 4.238 4.754 -6.980 1.00 71.45 N ATOM 0 H HIS A 14 1.602 7.175 -6.570 1.00 34.25 H new ATOM 0 HA HIS A 14 1.035 8.741 -9.011 1.00 73.30 H new ATOM 0 HB2 HIS A 14 2.989 7.564 -9.931 1.00 72.22 H new ATOM 0 HB3 HIS A 14 3.406 8.441 -8.472 1.00 72.22 H new ATOM 0 HD2 HIS A 14 3.847 6.754 -6.167 1.00 3.32 H new ATOM 0 HE1 HIS A 14 4.296 3.219 -8.470 1.00 15.02 H new ATOM 0 HE2 HIS A 14 4.615 4.262 -6.170 1.00 71.45 H new ATOM 213 N CYS A 15 0.194 6.803 -10.435 1.00 34.01 N ATOM 214 CA CYS A 15 -0.591 5.789 -11.129 1.00 30.12 C ATOM 215 C CYS A 15 0.260 4.560 -11.437 1.00 53.45 C ATOM 216 O CYS A 15 1.465 4.666 -11.664 1.00 43.32 O ATOM 217 CB CYS A 15 -1.170 6.361 -12.424 1.00 74.22 C ATOM 218 SG CYS A 15 -2.005 7.966 -12.221 1.00 33.34 S ATOM 0 H CYS A 15 0.448 7.606 -11.010 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.410 5.488 -10.476 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.365 6.472 -13.151 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.879 5.645 -12.840 1.00 74.22 H new ATOM 223 N CYS A 16 -0.377 3.393 -11.444 1.00 71.44 N ATOM 224 CA CYS A 16 0.319 2.143 -11.724 1.00 71.12 C ATOM 225 C CYS A 16 1.007 2.198 -13.086 1.00 21.02 C ATOM 226 O CYS A 16 0.897 3.187 -13.810 1.00 51.14 O ATOM 227 CB CYS A 16 -0.661 0.969 -11.683 1.00 75.41 C ATOM 228 SG CYS A 16 -1.630 0.865 -10.143 1.00 50.24 S ATOM 0 H CYS A 16 -1.374 3.288 -11.259 1.00 71.44 H new ATOM 0 HA CYS A 16 1.080 1.999 -10.957 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.346 1.052 -12.526 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.105 0.040 -11.814 1.00 75.41 H new ATOM 233 N SER A 17 1.716 1.126 -13.427 1.00 65.23 N ATOM 234 CA SER A 17 2.424 1.052 -14.699 1.00 11.12 C ATOM 235 C SER A 17 1.468 1.268 -15.868 1.00 42.44 C ATOM 236 O SER A 17 0.345 0.763 -15.867 1.00 2.52 O ATOM 237 CB SER A 17 3.123 -0.302 -14.841 1.00 40.10 C ATOM 238 OG SER A 17 2.191 -1.327 -15.138 1.00 74.44 O ATOM 0 H SER A 17 1.815 0.298 -12.840 1.00 65.23 H new ATOM 0 HA SER A 17 3.173 1.843 -14.714 1.00 11.12 H new ATOM 0 HB2 SER A 17 3.872 -0.247 -15.631 1.00 40.10 H new ATOM 0 HB3 SER A 17 3.650 -0.542 -13.918 1.00 40.10 H new ATOM 0 HG SER A 17 2.662 -2.182 -15.226 1.00 74.44 H new ATOM 244 N GLY A 18 1.921 2.021 -16.865 1.00 33.02 N ATOM 245 CA GLY A 18 1.094 2.292 -18.026 1.00 44.11 C ATOM 246 C GLY A 18 0.425 3.650 -17.958 1.00 74.43 C ATOM 247 O GLY A 18 0.149 4.267 -18.987 1.00 64.43 O ATOM 0 H GLY A 18 2.847 2.449 -16.889 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.707 2.237 -18.926 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.331 1.519 -18.113 1.00 44.11 H new ATOM 251 N LEU A 19 0.159 4.117 -16.742 1.00 24.11 N ATOM 252 CA LEU A 19 -0.484 5.410 -16.543 1.00 60.22 C ATOM 253 C LEU A 19 0.490 6.416 -15.935 1.00 32.32 C ATOM 254 O LEU A 19 1.535 6.040 -15.402 1.00 42.01 O ATOM 255 CB LEU A 19 -1.709 5.260 -15.639 1.00 14.23 C ATOM 256 CG LEU A 19 -2.766 4.259 -16.106 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.490 3.652 -14.913 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.757 4.929 -17.047 1.00 41.13 C ATOM 0 H LEU A 19 0.379 3.619 -15.880 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.802 5.782 -17.517 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.370 4.964 -14.646 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.182 6.237 -15.536 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.265 3.458 -16.648 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.239 2.942 -15.264 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.772 3.136 -14.275 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -3.979 4.442 -14.343 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.502 4.201 -17.369 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.252 5.750 -16.529 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -3.227 5.316 -17.918 1.00 41.13 H new ATOM 270 N THR A 20 0.140 7.695 -16.017 1.00 60.22 N ATOM 271 CA THR A 20 0.981 8.754 -15.474 1.00 72.20 C ATOM 272 C THR A 20 0.156 9.759 -14.678 1.00 12.50 C ATOM 273 O THR A 20 -0.794 10.346 -15.196 1.00 35.11 O ATOM 274 CB THR A 20 1.738 9.498 -16.590 1.00 60.35 C ATOM 275 OG1 THR A 20 2.575 8.584 -17.309 1.00 31.33 O ATOM 276 CG2 THR A 20 2.585 10.623 -16.014 1.00 54.11 C ATOM 0 H THR A 20 -0.721 8.023 -16.455 1.00 60.22 H new ATOM 0 HA THR A 20 1.703 8.276 -14.812 1.00 72.20 H new ATOM 0 HB THR A 20 1.004 9.930 -17.270 1.00 60.35 H new ATOM 0 HG1 THR A 20 3.051 9.065 -18.018 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.110 11.133 -16.822 1.00 54.11 H new ATOM 0 HG22 THR A 20 1.942 11.333 -15.494 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.311 10.210 -15.314 1.00 54.11 H new ATOM 284 N CYS A 21 0.525 9.952 -13.417 1.00 62.33 N ATOM 285 CA CYS A 21 -0.181 10.886 -12.548 1.00 53.03 C ATOM 286 C CYS A 21 0.077 12.328 -12.977 1.00 53.45 C ATOM 287 O CYS A 21 0.990 12.983 -12.474 1.00 43.23 O ATOM 288 CB CYS A 21 0.252 10.690 -11.093 1.00 22.12 C ATOM 289 SG CYS A 21 -0.892 11.412 -9.873 1.00 24.43 S ATOM 0 H CYS A 21 1.309 9.474 -12.973 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.249 10.685 -12.632 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.351 9.623 -10.895 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.239 11.132 -10.956 1.00 22.12 H new ATOM 294 N LYS A 22 -0.735 12.816 -13.909 1.00 73.52 N ATOM 295 CA LYS A 22 -0.598 14.181 -14.405 1.00 72.41 C ATOM 296 C LYS A 22 -1.538 15.126 -13.664 1.00 64.04 C ATOM 297 O LYS A 22 -2.630 14.734 -13.251 1.00 15.52 O ATOM 298 CB LYS A 22 -0.886 14.229 -15.907 1.00 23.13 C ATOM 299 CG LYS A 22 0.035 13.349 -16.733 1.00 50.55 C ATOM 300 CD LYS A 22 0.184 13.873 -18.151 1.00 32.32 C ATOM 301 CE LYS A 22 -0.873 13.287 -19.075 1.00 23.25 C ATOM 302 NZ LYS A 22 -2.102 14.127 -19.113 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.495 12.287 -14.336 1.00 73.52 H new ATOM 0 HA LYS A 22 0.427 14.506 -14.227 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -1.918 13.923 -16.080 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -0.796 15.259 -16.253 1.00 23.13 H new ATOM 0 HG2 LYS A 22 1.015 13.299 -16.258 1.00 50.55 H new ATOM 0 HG3 LYS A 22 -0.358 12.333 -16.759 1.00 50.55 H new ATOM 0 HD2 LYS A 22 0.105 14.960 -18.149 1.00 32.32 H new ATOM 0 HD3 LYS A 22 1.176 13.627 -18.529 1.00 32.32 H new ATOM 0 HE2 LYS A 22 -0.465 13.194 -20.081 1.00 23.25 H new ATOM 0 HE3 LYS A 22 -1.130 12.282 -18.742 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 -2.798 13.695 -19.753 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 -2.506 14.195 -18.157 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 -1.861 15.079 -19.455 1.00 52.21 H new ATOM 316 N CYS A 23 -1.110 16.374 -13.503 1.00 43.22 N ATOM 317 CA CYS A 23 -1.913 17.376 -12.814 1.00 72.34 C ATOM 318 C CYS A 23 -1.910 18.696 -13.579 1.00 50.21 C ATOM 319 O CYS A 23 -0.871 19.340 -13.724 1.00 42.52 O ATOM 320 CB CYS A 23 -1.385 17.595 -11.394 1.00 75.34 C ATOM 321 SG CYS A 23 -1.796 16.253 -10.232 1.00 44.34 S ATOM 0 H CYS A 23 -0.210 16.715 -13.841 1.00 43.22 H new ATOM 0 HA CYS A 23 -2.938 17.010 -12.761 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.302 17.707 -11.434 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -1.788 18.531 -11.008 1.00 75.34 H new ATOM 326 N LYS A 24 -3.080 19.093 -14.068 1.00 71.31 N ATOM 327 CA LYS A 24 -3.214 20.336 -14.817 1.00 64.23 C ATOM 328 C LYS A 24 -3.998 21.372 -14.016 1.00 23.40 C ATOM 329 O LYS A 24 -5.229 21.372 -14.021 1.00 51.42 O ATOM 330 CB LYS A 24 -3.910 20.077 -16.155 1.00 64.25 C ATOM 331 CG LYS A 24 -5.134 19.186 -16.041 1.00 44.21 C ATOM 332 CD LYS A 24 -6.128 19.457 -17.157 1.00 42.33 C ATOM 333 CE LYS A 24 -7.040 20.628 -16.820 1.00 52.03 C ATOM 334 NZ LYS A 24 -8.276 20.626 -17.650 1.00 44.35 N1+ ATOM 0 H LYS A 24 -3.950 18.571 -13.959 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.214 20.728 -15.004 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -4.205 21.031 -16.592 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -3.199 19.618 -16.842 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -4.828 18.140 -16.072 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -5.615 19.349 -15.077 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -5.590 19.668 -18.081 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -6.729 18.565 -17.334 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -7.311 20.585 -15.765 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -6.502 21.563 -16.973 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -8.870 21.439 -17.390 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -8.019 20.693 -18.656 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -8.803 19.745 -17.485 1.00 44.35 H new ATOM 348 N GLY A 25 -3.277 22.253 -13.331 1.00 2.54 N ATOM 349 CA GLY A 25 -3.922 23.283 -12.537 1.00 72.10 C ATOM 350 C GLY A 25 -4.252 22.811 -11.134 1.00 43.54 C ATOM 351 O GLY A 25 -3.355 22.555 -10.332 1.00 22.30 O ATOM 0 H GLY A 25 -2.257 22.272 -13.311 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.271 24.155 -12.480 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -4.838 23.601 -13.035 1.00 72.10 H new ATOM 355 N SER A 26 -5.543 22.700 -10.839 1.00 40.11 N ATOM 356 CA SER A 26 -5.989 22.261 -9.521 1.00 52.30 C ATOM 357 C SER A 26 -6.667 20.897 -9.603 1.00 21.41 C ATOM 358 O SER A 26 -7.495 20.551 -8.761 1.00 71.42 O ATOM 359 CB SER A 26 -6.952 23.286 -8.919 1.00 12.41 C ATOM 360 OG SER A 26 -8.200 23.270 -9.590 1.00 74.25 O ATOM 0 H SER A 26 -6.298 22.907 -11.493 1.00 40.11 H new ATOM 0 HA SER A 26 -5.113 22.174 -8.878 1.00 52.30 H new ATOM 0 HB2 SER A 26 -7.102 23.071 -7.861 1.00 12.41 H new ATOM 0 HB3 SER A 26 -6.514 24.282 -8.983 1.00 12.41 H new ATOM 0 HG SER A 26 -8.798 23.933 -9.185 1.00 74.25 H new ATOM 366 N SER A 27 -6.309 20.125 -10.625 1.00 31.30 N ATOM 367 CA SER A 27 -6.885 18.800 -10.821 1.00 43.10 C ATOM 368 C SER A 27 -5.790 17.741 -10.916 1.00 11.43 C ATOM 369 O SER A 27 -4.689 18.011 -11.395 1.00 1.23 O ATOM 370 CB SER A 27 -7.744 18.777 -12.087 1.00 65.12 C ATOM 371 OG SER A 27 -8.763 17.796 -11.993 1.00 30.54 O ATOM 0 H SER A 27 -5.623 20.395 -11.330 1.00 31.30 H new ATOM 0 HA SER A 27 -7.513 18.572 -9.960 1.00 43.10 H new ATOM 0 HB2 SER A 27 -8.192 19.758 -12.244 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.115 18.571 -12.953 1.00 65.12 H new ATOM 0 HG SER A 27 -9.299 17.802 -12.813 1.00 30.54 H new ATOM 377 N CYS A 28 -6.103 16.534 -10.456 1.00 21.43 N ATOM 378 CA CYS A 28 -5.148 15.434 -10.486 1.00 54.41 C ATOM 379 C CYS A 28 -5.837 14.127 -10.870 1.00 72.55 C ATOM 380 O CYS A 28 -6.552 13.529 -10.065 1.00 51.42 O ATOM 381 CB CYS A 28 -4.467 15.282 -9.125 1.00 40.22 C ATOM 382 SG CYS A 28 -3.205 16.551 -8.780 1.00 54.31 S ATOM 0 H CYS A 28 -7.011 16.294 -10.058 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.393 15.663 -11.238 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.227 15.318 -8.344 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -4.002 14.298 -9.071 1.00 40.22 H new ATOM 387 N VAL A 29 -5.617 13.689 -12.106 1.00 54.31 N ATOM 388 CA VAL A 29 -6.215 12.453 -12.597 1.00 63.51 C ATOM 389 C VAL A 29 -5.214 11.647 -13.417 1.00 11.25 C ATOM 390 O VAL A 29 -4.329 12.208 -14.064 1.00 72.41 O ATOM 391 CB VAL A 29 -7.460 12.736 -13.459 1.00 13.00 C ATOM 392 CG1 VAL A 29 -8.172 11.438 -13.810 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.399 13.693 -12.741 1.00 25.33 C ATOM 0 H VAL A 29 -5.029 14.172 -12.785 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.512 11.875 -11.722 1.00 63.51 H new ATOM 0 HB VAL A 29 -7.139 13.208 -14.387 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -9.049 11.657 -14.419 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -7.495 10.791 -14.368 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -8.483 10.934 -12.895 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -9.273 13.882 -13.365 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -8.716 13.251 -11.796 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -7.882 14.633 -12.547 1.00 25.33 H new ATOM 403 N CYS A 30 -5.360 10.327 -13.386 1.00 53.41 N ATOM 404 CA CYS A 30 -4.469 9.441 -14.126 1.00 41.30 C ATOM 405 C CYS A 30 -4.796 9.463 -15.617 1.00 25.25 C ATOM 406 O CYS A 30 -5.957 9.361 -16.011 1.00 21.13 O ATOM 407 CB CYS A 30 -4.577 8.011 -13.591 1.00 21.42 C ATOM 408 SG CYS A 30 -4.022 7.820 -11.867 1.00 35.13 S ATOM 0 H CYS A 30 -6.087 9.847 -12.856 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.448 9.797 -13.990 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.614 7.683 -13.666 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -3.987 7.351 -14.227 1.00 21.42 H new ATOM 413 N ARG A 31 -3.761 9.598 -16.441 1.00 40.45 N ATOM 414 CA ARG A 31 -3.938 9.634 -17.888 1.00 64.32 C ATOM 415 C ARG A 31 -2.811 8.885 -18.592 1.00 34.10 C ATOM 416 O ARG A 31 -1.651 8.961 -18.186 1.00 65.24 O ATOM 417 CB ARG A 31 -3.988 11.082 -18.380 1.00 12.21 C ATOM 418 CG ARG A 31 -5.008 11.940 -17.649 1.00 50.23 C ATOM 419 CD ARG A 31 -6.428 11.607 -18.081 1.00 54.31 C ATOM 420 NE ARG A 31 -6.636 11.848 -19.507 1.00 22.22 N ATOM 421 CZ ARG A 31 -7.811 11.714 -20.111 1.00 3.55 C ATOM 422 NH1 ARG A 31 -8.878 11.345 -19.417 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -7.921 11.952 -21.412 1.00 55.12 N ATOM 0 H ARG A 31 -2.793 9.684 -16.132 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.881 9.143 -18.127 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -3.001 11.530 -18.266 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -4.219 11.087 -19.445 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -4.909 11.789 -16.574 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -4.805 12.993 -17.843 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.640 10.562 -17.855 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -7.133 12.207 -17.505 1.00 54.31 H new ATOM 0 HE ARG A 31 -5.835 12.135 -20.069 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -8.798 11.163 -18.417 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -9.779 11.243 -19.883 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -7.102 12.238 -21.949 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -8.824 11.849 -21.875 1.00 55.12 H new ATOM 437 N LYS A 32 -3.160 8.162 -19.650 1.00 34.25 N ATOM 438 CA LYS A 32 -2.178 7.398 -20.413 1.00 41.02 C ATOM 439 C LYS A 32 -1.007 8.281 -20.831 1.00 2.35 C ATOM 440 O LYS A 32 0.143 8.007 -20.486 1.00 4.25 O ATOM 441 CB LYS A 32 -2.833 6.781 -21.651 1.00 14.22 C ATOM 442 CG LYS A 32 -3.491 5.438 -21.386 1.00 2.32 C ATOM 443 CD LYS A 32 -2.505 4.293 -21.545 1.00 65.34 C ATOM 444 CE LYS A 32 -3.084 2.983 -21.034 1.00 72.13 C ATOM 445 NZ LYS A 32 -4.339 2.616 -21.746 1.00 63.44 N1+ ATOM 0 H LYS A 32 -4.115 8.088 -20.000 1.00 34.25 H new ATOM 0 HA LYS A 32 -1.798 6.601 -19.774 1.00 41.02 H new ATOM 0 HB2 LYS A 32 -3.581 7.472 -22.038 1.00 14.22 H new ATOM 0 HB3 LYS A 32 -2.079 6.659 -22.428 1.00 14.22 H new ATOM 0 HG2 LYS A 32 -3.903 5.427 -20.377 1.00 2.32 H new ATOM 0 HG3 LYS A 32 -4.326 5.299 -22.073 1.00 2.32 H new ATOM 0 HD2 LYS A 32 -2.235 4.187 -22.596 1.00 65.34 H new ATOM 0 HD3 LYS A 32 -1.588 4.523 -21.002 1.00 65.34 H new ATOM 0 HE2 LYS A 32 -2.349 2.188 -21.160 1.00 72.13 H new ATOM 0 HE3 LYS A 32 -3.284 3.066 -19.966 1.00 72.13 H new ATOM 0 HZ1 LYS A 32 -4.610 1.644 -21.493 1.00 63.44 H new ATOM 0 HZ2 LYS A 32 -5.099 3.270 -21.470 1.00 63.44 H new ATOM 0 HZ3 LYS A 32 -4.186 2.676 -22.773 1.00 63.44 H new TER 459 LYS A 32