USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 242 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 ALA N :NH3+ 167:sc= -0.0349 (180deg=-0.247) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 29:sc= 0.837 USER MOD Single : A 14 LYS NZ :NH3+ 159:sc= -0.0613 (180deg=-0.366) USER MOD Single : A 15 ASN : amide:sc= -0.209 K(o=-0.21,f=-1.8) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.42 K(o=-1.4,f=-3.2!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.875 -3.166 -1.588 1.00 4.15 N ATOM 2 CA ALA A 1 1.761 -3.957 -2.099 1.00 13.03 C ATOM 3 C ALA A 1 0.894 -3.136 -3.047 1.00 15.33 C ATOM 4 O ALA A 1 -0.312 -3.354 -3.145 1.00 71.01 O ATOM 5 CB ALA A 1 0.925 -4.495 -0.948 1.00 54.21 C ATOM 0 H1 ALA A 1 3.317 -3.664 -0.789 1.00 4.15 H new ATOM 0 H2 ALA A 1 3.578 -3.029 -2.342 1.00 4.15 H new ATOM 0 H3 ALA A 1 2.526 -2.240 -1.269 1.00 4.15 H new ATOM 0 HA ALA A 1 2.171 -4.797 -2.660 1.00 13.03 H new ATOM 0 HB1 ALA A 1 0.097 -5.083 -1.344 1.00 54.21 H new ATOM 0 HB2 ALA A 1 1.546 -5.125 -0.311 1.00 54.21 H new ATOM 0 HB3 ALA A 1 0.532 -3.663 -0.364 1.00 54.21 H new ATOM 11 N GLU A 2 1.519 -2.190 -3.743 1.00 12.31 N ATOM 12 CA GLU A 2 0.802 -1.336 -4.683 1.00 64.24 C ATOM 13 C GLU A 2 1.585 -1.180 -5.983 1.00 4.31 C ATOM 14 O GLU A 2 2.815 -1.258 -5.994 1.00 50.23 O ATOM 15 CB GLU A 2 0.544 0.039 -4.062 1.00 62.52 C ATOM 16 CG GLU A 2 -0.652 0.068 -3.125 1.00 62.11 C ATOM 17 CD GLU A 2 -0.770 1.378 -2.371 1.00 54.44 C ATOM 18 OE1 GLU A 2 0.107 1.657 -1.526 1.00 41.33 O ATOM 19 OE2 GLU A 2 -1.738 2.126 -2.625 1.00 2.44 O1- ATOM 0 H GLU A 2 2.518 -1.996 -3.674 1.00 12.31 H new ATOM 0 HA GLU A 2 -0.153 -1.810 -4.909 1.00 64.24 H new ATOM 0 HB2 GLU A 2 1.432 0.353 -3.514 1.00 62.52 H new ATOM 0 HB3 GLU A 2 0.388 0.765 -4.860 1.00 62.52 H new ATOM 0 HG2 GLU A 2 -1.563 -0.100 -3.699 1.00 62.11 H new ATOM 0 HG3 GLU A 2 -0.570 -0.752 -2.411 1.00 62.11 H new ATOM 26 N CYS A 3 0.866 -0.959 -7.078 1.00 61.23 N ATOM 27 CA CYS A 3 1.491 -0.793 -8.384 1.00 22.43 C ATOM 28 C CYS A 3 1.002 0.482 -9.063 1.00 63.23 C ATOM 29 O CYS A 3 0.102 1.159 -8.565 1.00 44.34 O ATOM 30 CB CYS A 3 1.194 -2.003 -9.273 1.00 2.21 C ATOM 31 SG CYS A 3 -0.574 -2.432 -9.379 1.00 13.44 S ATOM 0 H CYS A 3 -0.152 -0.891 -7.086 1.00 61.23 H new ATOM 0 HA CYS A 3 2.568 -0.715 -8.236 1.00 22.43 H new ATOM 0 HB2 CYS A 3 1.569 -1.804 -10.277 1.00 2.21 H new ATOM 0 HB3 CYS A 3 1.744 -2.864 -8.892 1.00 2.21 H new ATOM 36 N LYS A 4 1.600 0.805 -10.205 1.00 33.14 N ATOM 37 CA LYS A 4 1.227 1.999 -10.955 1.00 53.23 C ATOM 38 C LYS A 4 0.317 1.642 -12.125 1.00 25.51 C ATOM 39 O LYS A 4 0.512 0.626 -12.790 1.00 45.22 O ATOM 40 CB LYS A 4 2.477 2.717 -11.467 1.00 43.13 C ATOM 41 CG LYS A 4 3.394 3.206 -10.360 1.00 3.24 C ATOM 42 CD LYS A 4 3.062 4.631 -9.951 1.00 63.21 C ATOM 43 CE LYS A 4 1.982 4.667 -8.881 1.00 34.12 C ATOM 44 NZ LYS A 4 2.005 5.941 -8.111 1.00 21.42 N1+ ATOM 0 H LYS A 4 2.346 0.256 -10.632 1.00 33.14 H new ATOM 0 HA LYS A 4 0.684 2.665 -10.284 1.00 53.23 H new ATOM 0 HB2 LYS A 4 3.034 2.041 -12.116 1.00 43.13 H new ATOM 0 HB3 LYS A 4 2.173 3.567 -12.078 1.00 43.13 H new ATOM 0 HG2 LYS A 4 3.305 2.548 -9.495 1.00 3.24 H new ATOM 0 HG3 LYS A 4 4.430 3.154 -10.695 1.00 3.24 H new ATOM 0 HD2 LYS A 4 3.961 5.122 -9.579 1.00 63.21 H new ATOM 0 HD3 LYS A 4 2.730 5.193 -10.824 1.00 63.21 H new ATOM 0 HE2 LYS A 4 1.005 4.542 -9.347 1.00 34.12 H new ATOM 0 HE3 LYS A 4 2.119 3.828 -8.199 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 1.254 5.926 -7.392 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 2.928 6.048 -7.645 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 1.849 6.740 -8.758 1.00 21.42 H new ATOM 58 N GLY A 5 -0.680 2.487 -12.374 1.00 3.21 N ATOM 59 CA GLY A 5 -1.604 2.244 -13.466 1.00 61.54 C ATOM 60 C GLY A 5 -1.116 2.822 -14.778 1.00 65.43 C ATOM 61 O GLY A 5 0.048 3.202 -14.903 1.00 52.03 O ATOM 0 H GLY A 5 -0.864 3.335 -11.838 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.754 1.170 -13.579 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.574 2.677 -13.220 1.00 61.54 H new ATOM 65 N PHE A 6 -2.007 2.887 -15.762 1.00 62.22 N ATOM 66 CA PHE A 6 -1.659 3.421 -17.074 1.00 61.31 C ATOM 67 C PHE A 6 -1.683 4.945 -17.065 1.00 73.20 C ATOM 68 O PHE A 6 -2.694 5.560 -16.726 1.00 75.54 O ATOM 69 CB PHE A 6 -2.625 2.890 -18.136 1.00 31.24 C ATOM 70 CG PHE A 6 -2.438 3.523 -19.486 1.00 54.34 C ATOM 71 CD1 PHE A 6 -1.460 3.062 -20.353 1.00 34.44 C ATOM 72 CD2 PHE A 6 -3.241 4.578 -19.887 1.00 21.12 C ATOM 73 CE1 PHE A 6 -1.287 3.642 -21.596 1.00 53.11 C ATOM 74 CE2 PHE A 6 -3.072 5.162 -21.129 1.00 15.33 C ATOM 75 CZ PHE A 6 -2.093 4.694 -21.983 1.00 32.40 C ATOM 0 H PHE A 6 -2.975 2.577 -15.676 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.648 3.093 -17.316 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.495 1.812 -18.228 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.649 3.060 -17.802 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -0.826 2.240 -20.054 1.00 34.44 H new ATOM 0 HD2 PHE A 6 -4.007 4.949 -19.222 1.00 21.12 H new ATOM 0 HE1 PHE A 6 -0.522 3.273 -22.263 1.00 53.11 H new ATOM 0 HE2 PHE A 6 -3.705 5.983 -21.431 1.00 15.33 H new ATOM 0 HZ PHE A 6 -1.958 5.150 -22.952 1.00 32.40 H new ATOM 85 N GLY A 7 -0.561 5.552 -17.442 1.00 64.33 N ATOM 86 CA GLY A 7 -0.474 7.000 -17.470 1.00 23.01 C ATOM 87 C GLY A 7 0.283 7.558 -16.281 1.00 63.15 C ATOM 88 O GLY A 7 0.275 8.766 -16.041 1.00 11.01 O ATOM 0 H GLY A 7 0.289 5.066 -17.728 1.00 64.33 H new ATOM 0 HA2 GLY A 7 0.019 7.314 -18.390 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.479 7.421 -17.487 1.00 23.01 H new ATOM 92 N LYS A 8 0.939 6.678 -15.533 1.00 63.32 N ATOM 93 CA LYS A 8 1.705 7.087 -14.362 1.00 62.34 C ATOM 94 C LYS A 8 3.193 7.177 -14.689 1.00 2.34 C ATOM 95 O LYS A 8 3.683 6.492 -15.586 1.00 55.00 O ATOM 96 CB LYS A 8 1.483 6.103 -13.212 1.00 70.13 C ATOM 97 CG LYS A 8 0.049 6.065 -12.713 1.00 33.03 C ATOM 98 CD LYS A 8 -0.216 7.159 -11.691 1.00 71.23 C ATOM 99 CE LYS A 8 -0.637 8.458 -12.363 1.00 4.43 C ATOM 100 NZ LYS A 8 -1.499 9.286 -11.475 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.956 5.675 -15.717 1.00 63.32 H new ATOM 0 HA LYS A 8 1.357 8.075 -14.059 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.772 5.104 -13.539 1.00 70.13 H new ATOM 0 HB3 LYS A 8 2.140 6.370 -12.384 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.633 6.180 -13.555 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.156 5.092 -12.267 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -0.996 6.834 -11.003 1.00 71.23 H new ATOM 0 HD3 LYS A 8 0.682 7.329 -11.097 1.00 71.23 H new ATOM 0 HE2 LYS A 8 0.250 9.027 -12.642 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -1.174 8.233 -13.284 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -1.765 10.162 -11.968 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -2.357 8.753 -11.229 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 -0.977 9.522 -10.607 1.00 40.52 H new ATOM 114 N SER A 9 3.905 8.024 -13.954 1.00 71.51 N ATOM 115 CA SER A 9 5.337 8.204 -14.167 1.00 10.03 C ATOM 116 C SER A 9 6.143 7.307 -13.232 1.00 73.23 C ATOM 117 O SER A 9 6.080 7.448 -12.010 1.00 53.44 O ATOM 118 CB SER A 9 5.727 9.667 -13.950 1.00 64.14 C ATOM 119 OG SER A 9 5.632 10.022 -12.581 1.00 12.22 O ATOM 0 H SER A 9 3.515 8.597 -13.206 1.00 71.51 H new ATOM 0 HA SER A 9 5.564 7.924 -15.196 1.00 10.03 H new ATOM 0 HB2 SER A 9 6.746 9.831 -14.302 1.00 64.14 H new ATOM 0 HB3 SER A 9 5.077 10.312 -14.542 1.00 64.14 H new ATOM 0 HG SER A 9 5.792 9.230 -12.026 1.00 12.22 H new ATOM 125 N CYS A 10 6.900 6.383 -13.815 1.00 12.14 N ATOM 126 CA CYS A 10 7.718 5.462 -13.036 1.00 42.33 C ATOM 127 C CYS A 10 9.150 5.426 -13.564 1.00 22.01 C ATOM 128 O CYS A 10 9.447 5.983 -14.621 1.00 13.30 O ATOM 129 CB CYS A 10 7.115 4.056 -13.072 1.00 33.13 C ATOM 130 SG CYS A 10 7.266 3.223 -14.684 1.00 13.45 S ATOM 0 H CYS A 10 6.964 6.253 -14.825 1.00 12.14 H new ATOM 0 HA CYS A 10 7.738 5.816 -12.005 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.601 3.444 -12.312 1.00 33.13 H new ATOM 0 HB3 CYS A 10 6.060 4.118 -12.804 1.00 33.13 H new ATOM 135 N VAL A 11 10.033 4.768 -12.820 1.00 51.10 N ATOM 136 CA VAL A 11 11.433 4.659 -13.214 1.00 2.34 C ATOM 137 C VAL A 11 11.685 3.375 -13.997 1.00 74.32 C ATOM 138 O VAL A 11 11.251 2.288 -13.612 1.00 54.34 O ATOM 139 CB VAL A 11 12.364 4.689 -11.988 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.819 4.592 -12.419 1.00 1.23 C ATOM 141 CG2 VAL A 11 12.125 5.950 -11.170 1.00 11.40 C ATOM 0 H VAL A 11 9.804 4.303 -11.942 1.00 51.10 H new ATOM 0 HA VAL A 11 11.651 5.518 -13.849 1.00 2.34 H new ATOM 0 HB VAL A 11 12.138 3.827 -11.361 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.462 4.615 -11.539 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.977 3.659 -12.959 1.00 1.23 H new ATOM 0 HG13 VAL A 11 14.063 5.433 -13.068 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.791 5.956 -10.307 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.323 6.827 -11.787 1.00 11.40 H new ATOM 0 HG23 VAL A 11 11.090 5.972 -10.829 1.00 11.40 H new ATOM 151 N PRO A 12 12.403 3.500 -15.123 1.00 12.45 N ATOM 152 CA PRO A 12 12.730 2.360 -15.984 1.00 74.11 C ATOM 153 C PRO A 12 13.731 1.412 -15.334 1.00 14.25 C ATOM 154 O PRO A 12 14.787 1.835 -14.866 1.00 33.30 O ATOM 155 CB PRO A 12 13.342 3.015 -17.224 1.00 41.03 C ATOM 156 CG PRO A 12 13.878 4.318 -16.739 1.00 13.22 C ATOM 157 CD PRO A 12 12.951 4.764 -15.641 1.00 33.30 C ATOM 0 HA PRO A 12 11.855 1.747 -16.198 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.132 2.396 -17.650 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.595 3.160 -18.004 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.897 4.207 -16.368 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.910 5.051 -17.545 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.482 5.319 -14.867 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.165 5.418 -16.019 1.00 33.30 H new ATOM 165 N GLY A 13 13.394 0.125 -15.311 1.00 24.02 N ATOM 166 CA GLY A 13 14.274 -0.862 -14.717 1.00 15.11 C ATOM 167 C GLY A 13 13.732 -1.414 -13.413 1.00 54.33 C ATOM 168 O GLY A 13 14.126 -2.496 -12.975 1.00 21.42 O ATOM 0 H GLY A 13 12.526 -0.250 -15.694 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.423 -1.681 -15.420 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.251 -0.413 -14.539 1.00 15.11 H new ATOM 172 N LYS A 14 12.826 -0.669 -12.788 1.00 21.14 N ATOM 173 CA LYS A 14 12.228 -1.088 -11.527 1.00 72.23 C ATOM 174 C LYS A 14 10.943 -1.874 -11.768 1.00 25.33 C ATOM 175 O LYS A 14 10.536 -2.080 -12.911 1.00 41.32 O ATOM 176 CB LYS A 14 11.936 0.130 -10.647 1.00 51.30 C ATOM 177 CG LYS A 14 13.144 0.624 -9.872 1.00 11.21 C ATOM 178 CD LYS A 14 13.994 1.570 -10.705 1.00 71.14 C ATOM 179 CE LYS A 14 15.397 1.710 -10.132 1.00 53.22 C ATOM 180 NZ LYS A 14 16.177 0.449 -10.262 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.490 0.229 -13.135 1.00 21.14 H new ATOM 0 HA LYS A 14 12.939 -1.736 -11.015 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.561 0.939 -11.274 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.142 -0.122 -9.944 1.00 51.30 H new ATOM 0 HG2 LYS A 14 12.813 1.133 -8.967 1.00 11.21 H new ATOM 0 HG3 LYS A 14 13.748 -0.227 -9.557 1.00 11.21 H new ATOM 0 HD2 LYS A 14 14.053 1.201 -11.729 1.00 71.14 H new ATOM 0 HD3 LYS A 14 13.517 2.549 -10.746 1.00 71.14 H new ATOM 0 HE2 LYS A 14 15.921 2.516 -10.646 1.00 53.22 H new ATOM 0 HE3 LYS A 14 15.334 1.991 -9.081 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 17.193 0.662 -10.203 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 15.914 -0.202 -9.495 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 15.969 0.005 -11.179 1.00 42.43 H new ATOM 194 N ASN A 15 10.307 -2.307 -10.684 1.00 2.13 N ATOM 195 CA ASN A 15 9.067 -3.069 -10.778 1.00 41.14 C ATOM 196 C ASN A 15 7.932 -2.351 -10.058 1.00 31.31 C ATOM 197 O ASN A 15 7.470 -2.796 -9.007 1.00 24.33 O ATOM 198 CB ASN A 15 9.258 -4.468 -10.187 1.00 22.22 C ATOM 199 CG ASN A 15 9.907 -4.433 -8.817 1.00 23.11 C ATOM 200 OD1 ASN A 15 11.071 -4.058 -8.679 1.00 74.41 O ATOM 201 ND2 ASN A 15 9.155 -4.826 -7.796 1.00 43.51 N ATOM 0 H ASN A 15 10.630 -2.143 -9.730 1.00 2.13 H new ATOM 0 HA ASN A 15 8.804 -3.160 -11.832 1.00 41.14 H new ATOM 0 HB2 ASN A 15 8.290 -4.964 -10.115 1.00 22.22 H new ATOM 0 HB3 ASN A 15 9.872 -5.064 -10.862 1.00 22.22 H new ATOM 0 HD21 ASN A 15 9.538 -4.825 -6.851 1.00 43.51 H new ATOM 0 HD22 ASN A 15 8.194 -5.129 -7.957 1.00 43.51 H new ATOM 208 N GLU A 16 7.484 -1.238 -10.632 1.00 31.14 N ATOM 209 CA GLU A 16 6.401 -0.458 -10.044 1.00 33.22 C ATOM 210 C GLU A 16 5.104 -0.653 -10.823 1.00 2.53 C ATOM 211 O GLU A 16 4.022 -0.732 -10.241 1.00 24.31 O ATOM 212 CB GLU A 16 6.771 1.026 -10.012 1.00 54.43 C ATOM 213 CG GLU A 16 8.079 1.311 -9.291 1.00 35.22 C ATOM 214 CD GLU A 16 7.915 1.368 -7.784 1.00 54.12 C ATOM 215 OE1 GLU A 16 7.483 2.422 -7.274 1.00 21.10 O1- ATOM 216 OE2 GLU A 16 8.217 0.357 -7.117 1.00 61.02 O ATOM 0 H GLU A 16 7.854 -0.857 -11.503 1.00 31.14 H new ATOM 0 HA GLU A 16 6.248 -0.809 -9.024 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.841 1.397 -11.035 1.00 54.43 H new ATOM 0 HB3 GLU A 16 5.969 1.582 -9.526 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.805 0.539 -9.545 1.00 35.22 H new ATOM 0 HG3 GLU A 16 8.485 2.259 -9.645 1.00 35.22 H new ATOM 223 N CYS A 17 5.221 -0.731 -12.145 1.00 22.13 N ATOM 224 CA CYS A 17 4.060 -0.916 -13.006 1.00 65.30 C ATOM 225 C CYS A 17 3.247 -2.132 -12.571 1.00 52.41 C ATOM 226 O CYS A 17 3.781 -3.069 -11.977 1.00 25.35 O ATOM 227 CB CYS A 17 4.500 -1.078 -14.463 1.00 73.32 C ATOM 228 SG CYS A 17 4.767 0.497 -15.338 1.00 31.12 S ATOM 0 H CYS A 17 6.109 -0.669 -12.643 1.00 22.13 H new ATOM 0 HA CYS A 17 3.430 -0.030 -12.919 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.423 -1.658 -14.490 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.745 -1.655 -14.997 1.00 73.32 H new ATOM 233 N CYS A 18 1.953 -2.110 -12.870 1.00 1.10 N ATOM 234 CA CYS A 18 1.066 -3.209 -12.510 1.00 24.32 C ATOM 235 C CYS A 18 1.234 -4.382 -13.472 1.00 74.24 C ATOM 236 O CYS A 18 2.131 -4.381 -14.317 1.00 50.02 O ATOM 237 CB CYS A 18 -0.390 -2.739 -12.512 1.00 4.33 C ATOM 238 SG CYS A 18 -1.337 -3.244 -11.041 1.00 62.41 S ATOM 0 H CYS A 18 1.495 -1.342 -13.361 1.00 1.10 H new ATOM 0 HA CYS A 18 1.332 -3.543 -11.507 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.409 -1.652 -12.588 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -0.885 -3.129 -13.401 1.00 4.33 H new ATOM 243 N SER A 19 0.366 -5.379 -13.339 1.00 52.22 N ATOM 244 CA SER A 19 0.420 -6.559 -14.194 1.00 35.43 C ATOM 245 C SER A 19 -0.057 -6.230 -15.606 1.00 3.11 C ATOM 246 O SER A 19 -1.125 -5.649 -15.793 1.00 4.44 O ATOM 247 CB SER A 19 -0.436 -7.682 -13.604 1.00 63.32 C ATOM 248 OG SER A 19 0.115 -8.954 -13.903 1.00 13.21 O ATOM 0 H SER A 19 -0.383 -5.393 -12.647 1.00 52.22 H new ATOM 0 HA SER A 19 1.457 -6.891 -14.247 1.00 35.43 H new ATOM 0 HB2 SER A 19 -0.509 -7.559 -12.523 1.00 63.32 H new ATOM 0 HB3 SER A 19 -1.449 -7.618 -14.001 1.00 63.32 H new ATOM 0 HG SER A 19 -0.449 -9.655 -13.514 1.00 13.21 H new ATOM 254 N GLY A 20 0.746 -6.606 -16.597 1.00 63.03 N ATOM 255 CA GLY A 20 0.390 -6.343 -17.979 1.00 1.04 C ATOM 256 C GLY A 20 1.019 -5.069 -18.508 1.00 23.32 C ATOM 257 O GLY A 20 1.157 -4.891 -19.718 1.00 54.53 O ATOM 0 H GLY A 20 1.636 -7.088 -16.467 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.704 -7.184 -18.598 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.694 -6.272 -18.064 1.00 1.04 H new ATOM 261 N TYR A 21 1.401 -4.179 -17.598 1.00 2.43 N ATOM 262 CA TYR A 21 2.016 -2.913 -17.980 1.00 63.12 C ATOM 263 C TYR A 21 3.536 -3.034 -18.016 1.00 34.51 C ATOM 264 O TYR A 21 4.102 -4.029 -17.562 1.00 50.42 O ATOM 265 CB TYR A 21 1.605 -1.808 -17.004 1.00 24.11 C ATOM 266 CG TYR A 21 0.118 -1.537 -16.990 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.583 -1.331 -18.172 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.588 -1.485 -15.793 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.942 -1.083 -18.163 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.947 -1.238 -15.775 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.619 -1.037 -16.962 1.00 31.10 C ATOM 272 OH TYR A 21 -3.972 -0.790 -16.950 1.00 64.51 O ATOM 0 H TYR A 21 1.296 -4.311 -16.592 1.00 2.43 H new ATOM 0 HA TYR A 21 1.666 -2.656 -18.980 1.00 63.12 H new ATOM 0 HB2 TYR A 21 1.925 -2.084 -15.999 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.131 -0.890 -17.265 1.00 24.11 H new ATOM 0 HD1 TYR A 21 -0.056 -1.365 -19.114 1.00 13.52 H new ATOM 0 HD2 TYR A 21 -0.065 -1.640 -14.861 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.471 -0.926 -19.091 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.480 -1.203 -14.836 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.297 -0.792 -16.025 1.00 64.51 H new ATOM 282 N ALA A 22 4.193 -2.013 -18.557 1.00 74.33 N ATOM 283 CA ALA A 22 5.646 -2.003 -18.652 1.00 10.41 C ATOM 284 C ALA A 22 6.199 -0.593 -18.470 1.00 43.31 C ATOM 285 O ALA A 22 5.612 0.380 -18.946 1.00 4.42 O ATOM 286 CB ALA A 22 6.093 -2.580 -19.987 1.00 64.02 C ATOM 0 H ALA A 22 3.740 -1.181 -18.936 1.00 74.33 H new ATOM 0 HA ALA A 22 6.041 -2.626 -17.850 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.181 -2.566 -20.043 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.738 -3.607 -20.077 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.680 -1.981 -20.799 1.00 64.02 H new ATOM 292 N CYS A 23 7.329 -0.490 -17.780 1.00 60.50 N ATOM 293 CA CYS A 23 7.959 0.801 -17.534 1.00 72.21 C ATOM 294 C CYS A 23 8.733 1.271 -18.763 1.00 53.41 C ATOM 295 O CYS A 23 9.910 0.952 -18.927 1.00 72.41 O ATOM 296 CB CYS A 23 8.899 0.714 -16.330 1.00 23.42 C ATOM 297 SG CYS A 23 8.212 1.420 -14.798 1.00 21.13 S ATOM 0 H CYS A 23 7.828 -1.285 -17.381 1.00 60.50 H new ATOM 0 HA CYS A 23 7.173 1.525 -17.321 1.00 72.21 H new ATOM 0 HB2 CYS A 23 9.151 -0.332 -16.154 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.829 1.230 -16.570 1.00 23.42 H new ATOM 302 N ASN A 24 8.063 2.032 -19.623 1.00 74.20 N ATOM 303 CA ASN A 24 8.686 2.545 -20.836 1.00 11.20 C ATOM 304 C ASN A 24 9.698 3.640 -20.508 1.00 54.44 C ATOM 305 O ASN A 24 9.325 4.767 -20.185 1.00 54.43 O ATOM 306 CB ASN A 24 7.621 3.090 -21.790 1.00 4.14 C ATOM 307 CG ASN A 24 7.969 2.845 -23.246 1.00 45.30 C ATOM 308 OD1 ASN A 24 8.752 1.951 -23.566 1.00 72.20 O ATOM 309 ND2 ASN A 24 7.385 3.639 -24.136 1.00 52.45 N ATOM 0 H ASN A 24 7.088 2.307 -19.501 1.00 74.20 H new ATOM 0 HA ASN A 24 9.212 1.722 -21.320 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.662 2.623 -21.565 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.501 4.160 -21.623 1.00 4.14 H new ATOM 0 HD21 ASN A 24 7.579 3.520 -25.130 1.00 52.45 H new ATOM 0 HD22 ASN A 24 6.742 4.367 -23.825 1.00 52.45 H new ATOM 316 N SER A 25 10.980 3.297 -20.592 1.00 22.34 N ATOM 317 CA SER A 25 12.045 4.248 -20.300 1.00 71.40 C ATOM 318 C SER A 25 11.976 5.448 -21.241 1.00 32.32 C ATOM 319 O SER A 25 12.520 6.513 -20.948 1.00 53.43 O ATOM 320 CB SER A 25 13.411 3.570 -20.421 1.00 53.44 C ATOM 321 OG SER A 25 13.842 3.526 -21.770 1.00 75.14 O ATOM 0 H SER A 25 11.305 2.368 -20.860 1.00 22.34 H new ATOM 0 HA SER A 25 11.912 4.601 -19.278 1.00 71.40 H new ATOM 0 HB2 SER A 25 14.143 4.110 -19.820 1.00 53.44 H new ATOM 0 HB3 SER A 25 13.354 2.558 -20.021 1.00 53.44 H new ATOM 0 HG SER A 25 14.718 3.090 -21.819 1.00 75.14 H new ATOM 327 N ARG A 26 11.303 5.266 -22.372 1.00 42.44 N ATOM 328 CA ARG A 26 11.163 6.331 -23.358 1.00 31.44 C ATOM 329 C ARG A 26 10.645 7.609 -22.705 1.00 13.21 C ATOM 330 O ARG A 26 11.297 8.653 -22.757 1.00 72.04 O ATOM 331 CB ARG A 26 10.215 5.898 -24.478 1.00 33.04 C ATOM 332 CG ARG A 26 10.270 6.795 -25.703 1.00 25.03 C ATOM 333 CD ARG A 26 9.047 6.605 -26.588 1.00 65.03 C ATOM 334 NE ARG A 26 7.859 7.236 -26.021 1.00 61.15 N ATOM 335 CZ ARG A 26 6.696 7.319 -26.658 1.00 53.50 C ATOM 336 NH1 ARG A 26 6.567 6.812 -27.876 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 5.659 7.909 -26.076 1.00 53.32 N ATOM 0 H ARG A 26 10.846 4.391 -22.629 1.00 42.44 H new ATOM 0 HA ARG A 26 12.147 6.531 -23.782 1.00 31.44 H new ATOM 0 HB2 ARG A 26 10.458 4.878 -24.774 1.00 33.04 H new ATOM 0 HB3 ARG A 26 9.195 5.884 -24.094 1.00 33.04 H new ATOM 0 HG2 ARG A 26 10.335 7.837 -25.390 1.00 25.03 H new ATOM 0 HG3 ARG A 26 11.172 6.577 -26.275 1.00 25.03 H new ATOM 0 HD2 ARG A 26 9.245 7.024 -27.574 1.00 65.03 H new ATOM 0 HD3 ARG A 26 8.861 5.540 -26.726 1.00 65.03 H new ATOM 0 HE ARG A 26 7.925 7.635 -25.085 1.00 61.15 H new ATOM 0 HH11 ARG A 26 7.361 6.357 -28.326 1.00 22.15 H new ATOM 0 HH12 ARG A 26 5.673 6.877 -28.363 1.00 22.15 H new ATOM 0 HH21 ARG A 26 5.754 8.299 -25.139 1.00 53.32 H new ATOM 0 HH22 ARG A 26 4.767 7.972 -26.566 1.00 53.32 H new ATOM 351 N ASP A 27 9.469 7.521 -22.092 1.00 25.21 N ATOM 352 CA ASP A 27 8.864 8.671 -21.430 1.00 72.01 C ATOM 353 C ASP A 27 8.788 8.451 -19.922 1.00 23.25 C ATOM 354 O ASP A 27 8.105 9.187 -19.210 1.00 32.34 O ATOM 355 CB ASP A 27 7.465 8.931 -21.991 1.00 50.12 C ATOM 356 CG ASP A 27 7.152 10.411 -22.104 1.00 42.31 C ATOM 357 OD1 ASP A 27 7.879 11.218 -21.488 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 6.182 10.760 -22.807 1.00 22.53 O ATOM 0 H ASP A 27 8.916 6.665 -22.040 1.00 25.21 H new ATOM 0 HA ASP A 27 9.491 9.542 -21.621 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.379 8.468 -22.974 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.725 8.454 -21.349 1.00 50.12 H new ATOM 363 N LYS A 28 9.494 7.432 -19.442 1.00 42.14 N ATOM 364 CA LYS A 28 9.508 7.114 -18.019 1.00 52.15 C ATOM 365 C LYS A 28 8.088 7.000 -17.473 1.00 40.13 C ATOM 366 O LYS A 28 7.712 7.712 -16.543 1.00 34.23 O ATOM 367 CB LYS A 28 10.278 8.186 -17.243 1.00 72.24 C ATOM 368 CG LYS A 28 11.786 8.000 -17.285 1.00 75.25 C ATOM 369 CD LYS A 28 12.512 9.335 -17.284 1.00 51.14 C ATOM 370 CE LYS A 28 13.978 9.172 -17.657 1.00 0.20 C ATOM 371 NZ LYS A 28 14.648 10.486 -17.857 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.064 6.812 -20.018 1.00 42.14 H new ATOM 0 HA LYS A 28 10.006 6.153 -17.892 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.029 9.166 -17.650 1.00 72.24 H new ATOM 0 HB3 LYS A 28 9.948 8.179 -16.204 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.105 7.411 -16.425 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.059 7.437 -18.177 1.00 75.25 H new ATOM 0 HD2 LYS A 28 12.030 10.013 -17.988 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.435 9.792 -16.297 1.00 51.14 H new ATOM 0 HE2 LYS A 28 14.493 8.617 -16.873 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.057 8.581 -18.570 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 15.645 10.332 -18.110 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 14.173 11.005 -18.623 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 14.595 11.040 -16.978 1.00 44.45 H new ATOM 385 N TRP A 29 7.306 6.099 -18.057 1.00 40.04 N ATOM 386 CA TRP A 29 5.928 5.890 -17.628 1.00 31.55 C ATOM 387 C TRP A 29 5.510 4.437 -17.828 1.00 40.33 C ATOM 388 O TRP A 29 6.334 3.582 -18.150 1.00 14.02 O ATOM 389 CB TRP A 29 4.987 6.816 -18.398 1.00 25.22 C ATOM 390 CG TRP A 29 4.789 6.407 -19.827 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.759 6.047 -20.718 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.544 6.319 -20.528 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.192 5.739 -21.931 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.834 5.897 -21.840 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.212 6.552 -20.175 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.841 5.707 -22.798 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.227 6.363 -21.127 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.546 5.943 -22.425 1.00 52.44 C ATOM 0 H TRP A 29 7.603 5.502 -18.829 1.00 40.04 H new ATOM 0 HA TRP A 29 5.865 6.123 -16.565 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.020 6.838 -17.896 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.384 7.831 -18.370 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.816 6.010 -20.501 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.700 5.441 -22.764 1.00 12.54 H new ATOM 0 HE3 TRP A 29 1.956 6.874 -19.176 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.085 5.385 -23.800 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.195 6.542 -20.866 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.754 5.803 -23.146 1.00 52.44 H new ATOM 409 N CYS A 30 4.224 4.165 -17.634 1.00 72.23 N ATOM 410 CA CYS A 30 3.695 2.816 -17.794 1.00 23.41 C ATOM 411 C CYS A 30 2.850 2.708 -19.060 1.00 52.25 C ATOM 412 O CYS A 30 2.232 3.682 -19.492 1.00 22.34 O ATOM 413 CB CYS A 30 2.858 2.426 -16.574 1.00 43.01 C ATOM 414 SG CYS A 30 3.823 2.231 -15.042 1.00 23.52 S ATOM 0 H CYS A 30 3.529 4.861 -17.366 1.00 72.23 H new ATOM 0 HA CYS A 30 4.538 2.131 -17.882 1.00 23.41 H new ATOM 0 HB2 CYS A 30 2.092 3.185 -16.414 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.340 1.491 -16.786 1.00 43.01 H new ATOM 419 N LYS A 31 2.826 1.518 -19.650 1.00 1.32 N ATOM 420 CA LYS A 31 2.056 1.281 -20.865 1.00 43.32 C ATOM 421 C LYS A 31 1.696 -0.195 -21.001 1.00 52.55 C ATOM 422 O LYS A 31 2.392 -1.065 -20.479 1.00 42.30 O ATOM 423 CB LYS A 31 2.847 1.740 -22.093 1.00 45.32 C ATOM 424 CG LYS A 31 4.248 1.157 -22.166 1.00 1.54 C ATOM 425 CD LYS A 31 4.813 1.240 -23.574 1.00 50.43 C ATOM 426 CE LYS A 31 4.541 -0.036 -24.358 1.00 11.43 C ATOM 427 NZ LYS A 31 5.156 0.006 -25.714 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.332 0.702 -19.306 1.00 1.32 H new ATOM 0 HA LYS A 31 1.133 1.857 -20.799 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.299 1.461 -22.993 1.00 45.32 H new ATOM 0 HB3 LYS A 31 2.915 2.828 -22.085 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.902 1.693 -21.478 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.228 0.117 -21.842 1.00 1.54 H new ATOM 0 HD2 LYS A 31 4.372 2.090 -24.095 1.00 50.43 H new ATOM 0 HD3 LYS A 31 5.887 1.418 -23.527 1.00 50.43 H new ATOM 0 HE2 LYS A 31 4.933 -0.891 -23.808 1.00 11.43 H new ATOM 0 HE3 LYS A 31 3.465 -0.183 -24.451 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 4.949 -0.880 -26.217 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 4.764 0.807 -26.249 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 6.186 0.121 -25.625 1.00 64.43 H new ATOM 441 N VAL A 32 0.605 -0.470 -21.709 1.00 33.44 N ATOM 442 CA VAL A 32 0.155 -1.842 -21.917 1.00 33.42 C ATOM 443 C VAL A 32 1.158 -2.629 -22.752 1.00 4.24 C ATOM 444 O VAL A 32 1.383 -2.324 -23.924 1.00 3.11 O ATOM 445 CB VAL A 32 -1.219 -1.881 -22.613 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.736 -3.310 -22.692 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.210 -0.987 -21.885 1.00 2.35 C ATOM 0 H VAL A 32 0.017 0.238 -22.148 1.00 33.44 H new ATOM 0 HA VAL A 32 0.069 -2.300 -20.932 1.00 33.42 H new ATOM 0 HB VAL A 32 -1.104 -1.504 -23.629 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.707 -3.319 -23.186 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -1.034 -3.920 -23.260 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -1.838 -3.716 -21.686 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.175 -1.027 -22.390 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.324 -1.332 -20.857 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -1.842 0.039 -21.885 1.00 2.35 H new ATOM 457 N LEU A 33 1.759 -3.645 -22.142 1.00 44.22 N ATOM 458 CA LEU A 33 2.739 -4.478 -22.829 1.00 42.51 C ATOM 459 C LEU A 33 2.178 -5.006 -24.146 1.00 75.04 C ATOM 460 O LEU A 33 0.991 -5.317 -24.246 1.00 31.41 O ATOM 461 CB LEU A 33 3.160 -5.646 -21.936 1.00 4.12 C ATOM 462 CG LEU A 33 4.225 -5.336 -20.883 1.00 75.23 C ATOM 463 CD1 LEU A 33 4.106 -6.293 -19.706 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.617 -5.408 -21.493 1.00 13.31 C ATOM 0 H LEU A 33 1.585 -3.911 -21.173 1.00 44.22 H new ATOM 0 HA LEU A 33 3.612 -3.863 -23.048 1.00 42.51 H new ATOM 0 HB2 LEU A 33 2.274 -6.026 -21.427 1.00 4.12 H new ATOM 0 HB3 LEU A 33 3.530 -6.449 -22.573 1.00 4.12 H new ATOM 0 HG LEU A 33 4.063 -4.322 -20.518 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.872 -6.058 -18.967 1.00 43.54 H new ATOM 0 HD12 LEU A 33 3.120 -6.191 -19.252 1.00 43.54 H new ATOM 0 HD13 LEU A 33 4.241 -7.317 -20.055 1.00 43.54 H new ATOM 0 HD21 LEU A 33 6.361 -5.184 -20.729 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.790 -6.410 -21.886 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.698 -4.682 -22.302 1.00 13.31 H new ATOM 476 N LEU A 34 3.039 -5.107 -25.152 1.00 63.50 N ATOM 477 CA LEU A 34 2.630 -5.601 -26.462 1.00 71.51 C ATOM 478 C LEU A 34 2.130 -7.038 -26.371 1.00 14.14 C ATOM 479 O LEU A 34 0.963 -7.319 -26.643 1.00 4.25 O ATOM 480 CB LEU A 34 3.797 -5.516 -27.448 1.00 61.35 C ATOM 481 CG LEU A 34 3.421 -5.349 -28.921 1.00 63.31 C ATOM 482 CD1 LEU A 34 4.618 -4.871 -29.727 1.00 5.34 C ATOM 483 CD2 LEU A 34 2.882 -6.656 -29.485 1.00 3.04 C ATOM 0 H LEU A 34 4.025 -4.853 -25.086 1.00 63.50 H new ATOM 0 HA LEU A 34 1.813 -4.974 -26.820 1.00 71.51 H new ATOM 0 HB2 LEU A 34 4.431 -4.678 -27.158 1.00 61.35 H new ATOM 0 HB3 LEU A 34 4.398 -6.420 -27.347 1.00 61.35 H new ATOM 0 HG LEU A 34 2.637 -4.595 -28.993 1.00 63.31 H new ATOM 0 HD11 LEU A 34 4.331 -4.758 -30.772 1.00 5.34 H new ATOM 0 HD12 LEU A 34 4.958 -3.911 -29.338 1.00 5.34 H new ATOM 0 HD13 LEU A 34 5.424 -5.601 -29.649 1.00 5.34 H new ATOM 0 HD21 LEU A 34 2.619 -6.519 -30.534 1.00 3.04 H new ATOM 0 HD22 LEU A 34 3.644 -7.431 -29.400 1.00 3.04 H new ATOM 0 HD23 LEU A 34 1.996 -6.956 -28.925 1.00 3.04 H new TER 495 LEU A 34