USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 230 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+ -100:sc= 0.0833 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.213 X(o=-0.21,f=-0.2) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.923 11.387 4.212 1.00 0.00 N ATOM 2 CA GLY A 1 8.947 9.912 4.434 1.00 0.00 C ATOM 3 C GLY A 1 7.735 9.265 3.752 1.00 0.00 C ATOM 4 O GLY A 1 6.768 9.927 3.425 1.00 0.00 O ATOM 0 H1 GLY A 1 9.577 11.633 3.441 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.960 11.684 3.957 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.216 11.874 5.083 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.869 9.490 4.035 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.934 9.695 5.502 1.00 0.00 H new ATOM 10 N CYS A 2 7.785 7.973 3.537 1.00 0.00 N ATOM 11 CA CYS A 2 6.640 7.270 2.876 1.00 0.00 C ATOM 12 C CYS A 2 6.239 6.024 3.681 1.00 0.00 C ATOM 13 O CYS A 2 6.805 5.736 4.720 1.00 0.00 O ATOM 14 CB CYS A 2 7.164 6.875 1.492 1.00 0.00 C ATOM 15 SG CYS A 2 8.584 5.765 1.669 1.00 0.00 S ATOM 0 H CYS A 2 8.570 7.374 3.791 1.00 0.00 H new ATOM 0 HA CYS A 2 5.752 7.899 2.811 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.376 6.384 0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.454 7.766 0.935 1.00 0.00 H new ATOM 20 N LYS A 3 5.267 5.285 3.206 1.00 0.00 N ATOM 21 CA LYS A 3 4.826 4.057 3.940 1.00 0.00 C ATOM 22 C LYS A 3 5.469 2.808 3.321 1.00 0.00 C ATOM 23 O LYS A 3 5.624 2.709 2.118 1.00 0.00 O ATOM 24 CB LYS A 3 3.305 4.023 3.781 1.00 0.00 C ATOM 25 CG LYS A 3 2.661 4.956 4.809 1.00 0.00 C ATOM 26 CD LYS A 3 1.139 4.930 4.638 1.00 0.00 C ATOM 27 CE LYS A 3 0.629 6.344 4.335 1.00 0.00 C ATOM 28 NZ LYS A 3 0.511 7.013 5.662 1.00 0.00 N ATOM 0 H LYS A 3 4.760 5.478 2.342 1.00 0.00 H new ATOM 0 HA LYS A 3 5.121 4.073 4.989 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.028 4.330 2.772 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.938 3.006 3.917 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.930 4.644 5.818 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.035 5.972 4.679 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.866 4.253 3.828 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.668 4.549 5.544 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.320 6.880 3.684 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.333 6.314 3.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.167 7.986 5.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.159 6.486 6.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.443 7.035 6.124 1.00 0.00 H new ATOM 42 N GLY A 4 5.851 1.858 4.142 1.00 0.00 N ATOM 43 CA GLY A 4 6.495 0.616 3.614 1.00 0.00 C ATOM 44 C GLY A 4 5.454 -0.500 3.485 1.00 0.00 C ATOM 45 O GLY A 4 4.661 -0.511 2.564 1.00 0.00 O ATOM 0 H GLY A 4 5.744 1.891 5.156 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.948 0.816 2.643 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.297 0.301 4.281 1.00 0.00 H new ATOM 49 N PHE A 5 5.459 -1.442 4.397 1.00 0.00 N ATOM 50 CA PHE A 5 4.473 -2.568 4.327 1.00 0.00 C ATOM 51 C PHE A 5 3.570 -2.574 5.570 1.00 0.00 C ATOM 52 O PHE A 5 4.027 -2.381 6.682 1.00 0.00 O ATOM 53 CB PHE A 5 5.329 -3.838 4.271 1.00 0.00 C ATOM 54 CG PHE A 5 4.433 -5.052 4.183 1.00 0.00 C ATOM 55 CD1 PHE A 5 3.897 -5.439 2.948 1.00 0.00 C ATOM 56 CD2 PHE A 5 4.136 -5.789 5.336 1.00 0.00 C ATOM 57 CE1 PHE A 5 3.062 -6.561 2.868 1.00 0.00 C ATOM 58 CE2 PHE A 5 3.303 -6.910 5.256 1.00 0.00 C ATOM 59 CZ PHE A 5 2.766 -7.297 4.022 1.00 0.00 C ATOM 0 H PHE A 5 6.103 -1.480 5.187 1.00 0.00 H new ATOM 0 HA PHE A 5 3.811 -2.483 3.465 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.995 -3.802 3.409 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.959 -3.903 5.158 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.127 -4.873 2.058 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.550 -5.492 6.288 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.647 -6.858 1.916 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.074 -7.477 6.146 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.124 -8.163 3.960 1.00 0.00 H new ATOM 69 N GLY A 6 2.290 -2.796 5.382 1.00 0.00 N ATOM 70 CA GLY A 6 1.340 -2.820 6.537 1.00 0.00 C ATOM 71 C GLY A 6 1.002 -1.388 6.983 1.00 0.00 C ATOM 72 O GLY A 6 0.458 -1.182 8.052 1.00 0.00 O ATOM 0 H GLY A 6 1.862 -2.962 4.471 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.427 -3.345 6.254 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.781 -3.372 7.367 1.00 0.00 H new ATOM 76 N ASP A 7 1.318 -0.400 6.178 1.00 0.00 N ATOM 77 CA ASP A 7 1.012 1.013 6.559 1.00 0.00 C ATOM 78 C ASP A 7 -0.373 1.413 6.038 1.00 0.00 C ATOM 79 O ASP A 7 -0.730 1.109 4.916 1.00 0.00 O ATOM 80 CB ASP A 7 2.103 1.849 5.886 1.00 0.00 C ATOM 81 CG ASP A 7 3.434 1.653 6.618 1.00 0.00 C ATOM 82 OD1 ASP A 7 4.101 0.668 6.343 1.00 0.00 O ATOM 83 OD2 ASP A 7 3.766 2.493 7.436 1.00 0.00 O ATOM 0 H ASP A 7 1.775 -0.513 5.273 1.00 0.00 H new ATOM 0 HA ASP A 7 0.997 1.157 7.639 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.206 1.556 4.841 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.824 2.903 5.896 1.00 0.00 H new ATOM 88 N SER A 8 -1.153 2.094 6.843 1.00 0.00 N ATOM 89 CA SER A 8 -2.520 2.518 6.394 1.00 0.00 C ATOM 90 C SER A 8 -2.418 3.431 5.164 1.00 0.00 C ATOM 91 O SER A 8 -1.797 4.476 5.208 1.00 0.00 O ATOM 92 CB SER A 8 -3.119 3.278 7.581 1.00 0.00 C ATOM 93 OG SER A 8 -3.529 2.348 8.576 1.00 0.00 O ATOM 0 H SER A 8 -0.904 2.375 7.791 1.00 0.00 H new ATOM 0 HA SER A 8 -3.138 1.667 6.106 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.384 3.969 7.994 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.969 3.876 7.253 1.00 0.00 H new ATOM 0 HG SER A 8 -3.911 2.831 9.338 1.00 0.00 H new ATOM 99 N CYS A 9 -3.019 3.036 4.067 1.00 0.00 N ATOM 100 CA CYS A 9 -2.957 3.869 2.827 1.00 0.00 C ATOM 101 C CYS A 9 -4.325 3.913 2.136 1.00 0.00 C ATOM 102 O CYS A 9 -5.173 3.069 2.357 1.00 0.00 O ATOM 103 CB CYS A 9 -1.921 3.168 1.940 1.00 0.00 C ATOM 104 SG CYS A 9 -2.127 3.675 0.213 1.00 0.00 S ATOM 0 H CYS A 9 -3.551 2.170 3.978 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.686 4.904 3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.915 3.413 2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.032 2.087 2.025 1.00 0.00 H new ATOM 109 N THR A 10 -4.536 4.894 1.295 1.00 0.00 N ATOM 110 CA THR A 10 -5.839 5.008 0.573 1.00 0.00 C ATOM 111 C THR A 10 -5.677 4.535 -0.879 1.00 0.00 C ATOM 112 O THR A 10 -4.760 4.953 -1.563 1.00 0.00 O ATOM 113 CB THR A 10 -6.196 6.500 0.610 1.00 0.00 C ATOM 114 OG1 THR A 10 -6.041 7.000 1.932 1.00 0.00 O ATOM 115 CG2 THR A 10 -7.646 6.693 0.160 1.00 0.00 C ATOM 0 H THR A 10 -3.858 5.624 1.077 1.00 0.00 H new ATOM 0 HA THR A 10 -6.616 4.395 1.030 1.00 0.00 H new ATOM 0 HB THR A 10 -5.531 7.043 -0.062 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.268 7.953 1.950 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.897 7.753 0.187 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.764 6.318 -0.857 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.310 6.145 0.829 1.00 0.00 H new ATOM 123 N PRO A 11 -6.577 3.677 -1.307 1.00 0.00 N ATOM 124 CA PRO A 11 -6.530 3.148 -2.697 1.00 0.00 C ATOM 125 C PRO A 11 -6.876 4.249 -3.705 1.00 0.00 C ATOM 126 O PRO A 11 -7.876 4.928 -3.577 1.00 0.00 O ATOM 127 CB PRO A 11 -7.587 2.046 -2.700 1.00 0.00 C ATOM 128 CG PRO A 11 -8.529 2.420 -1.601 1.00 0.00 C ATOM 129 CD PRO A 11 -7.710 3.124 -0.552 1.00 0.00 C ATOM 0 HA PRO A 11 -5.544 2.782 -2.982 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.100 1.992 -3.660 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.140 1.068 -2.522 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.321 3.069 -1.974 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -9.011 1.535 -1.186 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.282 3.909 -0.057 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.376 2.435 0.224 1.00 0.00 H new ATOM 137 N GLY A 12 -6.039 4.434 -4.695 1.00 0.00 N ATOM 138 CA GLY A 12 -6.291 5.497 -5.711 1.00 0.00 C ATOM 139 C GLY A 12 -5.409 6.714 -5.403 1.00 0.00 C ATOM 140 O GLY A 12 -5.103 7.501 -6.277 1.00 0.00 O ATOM 0 H GLY A 12 -5.188 3.891 -4.842 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.073 5.120 -6.710 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.343 5.784 -5.701 1.00 0.00 H new ATOM 144 N LYS A 13 -4.998 6.870 -4.163 1.00 0.00 N ATOM 145 CA LYS A 13 -4.135 8.035 -3.796 1.00 0.00 C ATOM 146 C LYS A 13 -2.656 7.623 -3.755 1.00 0.00 C ATOM 147 O LYS A 13 -1.778 8.441 -3.954 1.00 0.00 O ATOM 148 CB LYS A 13 -4.612 8.460 -2.404 1.00 0.00 C ATOM 149 CG LYS A 13 -6.037 9.013 -2.494 1.00 0.00 C ATOM 150 CD LYS A 13 -6.378 9.776 -1.211 1.00 0.00 C ATOM 151 CE LYS A 13 -7.095 11.082 -1.568 1.00 0.00 C ATOM 152 NZ LYS A 13 -7.161 11.851 -0.293 1.00 0.00 N ATOM 0 H LYS A 13 -5.224 6.240 -3.393 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.213 8.844 -4.522 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.584 7.609 -1.724 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.943 9.217 -1.995 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.127 9.674 -3.356 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.745 8.198 -2.642 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.012 9.164 -0.569 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.468 9.990 -0.650 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.550 11.634 -2.333 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.092 10.889 -1.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.640 12.759 -0.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.692 11.304 0.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.197 12.027 0.057 1.00 0.00 H new ATOM 166 N ASN A 14 -2.381 6.362 -3.499 1.00 0.00 N ATOM 167 CA ASN A 14 -0.966 5.868 -3.440 1.00 0.00 C ATOM 168 C ASN A 14 -0.154 6.639 -2.388 1.00 0.00 C ATOM 169 O ASN A 14 0.592 7.550 -2.703 1.00 0.00 O ATOM 170 CB ASN A 14 -0.391 6.085 -4.846 1.00 0.00 C ATOM 171 CG ASN A 14 0.942 5.340 -4.971 1.00 0.00 C ATOM 172 OD1 ASN A 14 1.986 5.955 -5.066 1.00 0.00 O ATOM 173 ND2 ASN A 14 0.953 4.032 -4.968 1.00 0.00 N ATOM 0 H ASN A 14 -3.087 5.646 -3.327 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.923 4.819 -3.148 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.093 5.725 -5.598 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.244 7.149 -5.031 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.837 3.529 -5.045 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.077 3.515 -4.888 1.00 0.00 H new ATOM 180 N GLU A 15 -0.293 6.268 -1.140 1.00 0.00 N ATOM 181 CA GLU A 15 0.468 6.957 -0.049 1.00 0.00 C ATOM 182 C GLU A 15 1.719 6.152 0.353 1.00 0.00 C ATOM 183 O GLU A 15 2.452 6.548 1.240 1.00 0.00 O ATOM 184 CB GLU A 15 -0.510 7.032 1.127 1.00 0.00 C ATOM 185 CG GLU A 15 -1.121 8.433 1.199 1.00 0.00 C ATOM 186 CD GLU A 15 -2.218 8.566 0.142 1.00 0.00 C ATOM 187 OE1 GLU A 15 -3.334 8.156 0.418 1.00 0.00 O ATOM 188 OE2 GLU A 15 -1.922 9.074 -0.927 1.00 0.00 O ATOM 0 H GLU A 15 -0.904 5.514 -0.827 1.00 0.00 H new ATOM 0 HA GLU A 15 0.820 7.939 -0.365 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.297 6.287 1.007 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.007 6.802 2.058 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.534 8.610 2.192 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.350 9.186 1.035 1.00 0.00 H new ATOM 195 N CYS A 16 1.972 5.031 -0.286 1.00 0.00 N ATOM 196 CA CYS A 16 3.178 4.215 0.073 1.00 0.00 C ATOM 197 C CYS A 16 4.345 4.552 -0.863 1.00 0.00 C ATOM 198 O CYS A 16 4.166 5.177 -1.893 1.00 0.00 O ATOM 199 CB CYS A 16 2.760 2.749 -0.115 1.00 0.00 C ATOM 200 SG CYS A 16 1.037 2.512 0.400 1.00 0.00 S ATOM 0 H CYS A 16 1.398 4.648 -1.037 1.00 0.00 H new ATOM 0 HA CYS A 16 3.509 4.415 1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.877 2.462 -1.160 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.413 2.100 0.468 1.00 0.00 H new ATOM 205 N CYS A 17 5.540 4.134 -0.515 1.00 0.00 N ATOM 206 CA CYS A 17 6.726 4.417 -1.388 1.00 0.00 C ATOM 207 C CYS A 17 6.582 3.678 -2.730 1.00 0.00 C ATOM 208 O CYS A 17 5.679 2.874 -2.897 1.00 0.00 O ATOM 209 CB CYS A 17 7.936 3.888 -0.609 1.00 0.00 C ATOM 210 SG CYS A 17 9.054 5.258 -0.228 1.00 0.00 S ATOM 0 H CYS A 17 5.745 3.609 0.335 1.00 0.00 H new ATOM 0 HA CYS A 17 6.826 5.478 -1.616 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.607 3.406 0.312 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.457 3.132 -1.196 1.00 0.00 H new ATOM 215 N PRO A 18 7.474 3.975 -3.652 1.00 0.00 N ATOM 216 CA PRO A 18 7.427 3.325 -4.989 1.00 0.00 C ATOM 217 C PRO A 18 7.990 1.897 -4.939 1.00 0.00 C ATOM 218 O PRO A 18 8.763 1.488 -5.786 1.00 0.00 O ATOM 219 CB PRO A 18 8.295 4.233 -5.855 1.00 0.00 C ATOM 220 CG PRO A 18 9.238 4.906 -4.905 1.00 0.00 C ATOM 221 CD PRO A 18 8.586 4.928 -3.543 1.00 0.00 C ATOM 0 HA PRO A 18 6.412 3.218 -5.371 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.837 3.659 -6.606 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.688 4.964 -6.390 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.187 4.371 -4.865 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.458 5.920 -5.239 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.287 4.632 -2.763 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.230 5.926 -3.290 1.00 0.00 H new ATOM 229 N ASN A 19 7.580 1.138 -3.962 1.00 0.00 N ATOM 230 CA ASN A 19 8.044 -0.273 -3.835 1.00 0.00 C ATOM 231 C ASN A 19 6.912 -1.139 -3.258 1.00 0.00 C ATOM 232 O ASN A 19 7.142 -2.240 -2.793 1.00 0.00 O ATOM 233 CB ASN A 19 9.232 -0.218 -2.868 1.00 0.00 C ATOM 234 CG ASN A 19 10.530 -0.052 -3.661 1.00 0.00 C ATOM 235 OD1 ASN A 19 11.111 -1.023 -4.107 1.00 0.00 O ATOM 236 ND2 ASN A 19 11.016 1.145 -3.858 1.00 0.00 N ATOM 0 H ASN A 19 6.933 1.440 -3.234 1.00 0.00 H new ATOM 0 HA ASN A 19 8.327 -0.709 -4.793 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.110 0.612 -2.172 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.272 -1.130 -2.272 1.00 0.00 H new ATOM 0 HD21 ASN A 19 11.881 1.264 -4.385 1.00 0.00 H new ATOM 0 HD22 ASN A 19 10.530 1.960 -3.485 1.00 0.00 H new ATOM 243 N TYR A 20 5.690 -0.645 -3.283 1.00 0.00 N ATOM 244 CA TYR A 20 4.543 -1.434 -2.733 1.00 0.00 C ATOM 245 C TYR A 20 3.284 -1.198 -3.579 1.00 0.00 C ATOM 246 O TYR A 20 3.325 -0.540 -4.601 1.00 0.00 O ATOM 247 CB TYR A 20 4.332 -0.898 -1.309 1.00 0.00 C ATOM 248 CG TYR A 20 5.527 -1.231 -0.446 1.00 0.00 C ATOM 249 CD1 TYR A 20 5.642 -2.500 0.135 1.00 0.00 C ATOM 250 CD2 TYR A 20 6.523 -0.269 -0.226 1.00 0.00 C ATOM 251 CE1 TYR A 20 6.748 -2.807 0.934 1.00 0.00 C ATOM 252 CE2 TYR A 20 7.629 -0.576 0.572 1.00 0.00 C ATOM 253 CZ TYR A 20 7.742 -1.846 1.152 1.00 0.00 C ATOM 254 OH TYR A 20 8.833 -2.150 1.940 1.00 0.00 O ATOM 0 H TYR A 20 5.443 0.270 -3.661 1.00 0.00 H new ATOM 0 HA TYR A 20 4.742 -2.506 -2.742 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.183 0.181 -1.337 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.430 -1.333 -0.878 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.876 -3.242 -0.034 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.436 0.710 -0.673 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.835 -3.785 1.383 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.396 0.166 0.741 1.00 0.00 H new ATOM 0 HH TYR A 20 9.428 -1.373 1.988 1.00 0.00 H new ATOM 264 N ALA A 21 2.167 -1.730 -3.152 1.00 0.00 N ATOM 265 CA ALA A 21 0.896 -1.543 -3.914 1.00 0.00 C ATOM 266 C ALA A 21 -0.268 -1.329 -2.939 1.00 0.00 C ATOM 267 O ALA A 21 -0.667 -2.234 -2.229 1.00 0.00 O ATOM 268 CB ALA A 21 0.711 -2.842 -4.701 1.00 0.00 C ATOM 0 H ALA A 21 2.081 -2.289 -2.303 1.00 0.00 H new ATOM 0 HA ALA A 21 0.926 -0.674 -4.572 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.205 -2.784 -5.289 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.561 -2.988 -5.367 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.645 -3.681 -4.008 1.00 0.00 H new ATOM 274 N CYS A 22 -0.811 -0.137 -2.895 1.00 0.00 N ATOM 275 CA CYS A 22 -1.948 0.140 -1.962 1.00 0.00 C ATOM 276 C CYS A 22 -3.200 -0.620 -2.416 1.00 0.00 C ATOM 277 O CYS A 22 -3.653 -0.477 -3.537 1.00 0.00 O ATOM 278 CB CYS A 22 -2.177 1.651 -2.036 1.00 0.00 C ATOM 279 SG CYS A 22 -3.187 2.176 -0.629 1.00 0.00 S ATOM 0 H CYS A 22 -0.516 0.656 -3.465 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.731 -0.183 -0.944 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.222 2.175 -2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.674 1.909 -2.971 1.00 0.00 H new ATOM 284 N SER A 23 -3.759 -1.428 -1.550 1.00 0.00 N ATOM 285 CA SER A 23 -4.981 -2.206 -1.917 1.00 0.00 C ATOM 286 C SER A 23 -6.232 -1.543 -1.329 1.00 0.00 C ATOM 287 O SER A 23 -6.165 -0.823 -0.349 1.00 0.00 O ATOM 288 CB SER A 23 -4.767 -3.591 -1.306 1.00 0.00 C ATOM 289 OG SER A 23 -5.736 -4.492 -1.828 1.00 0.00 O ATOM 0 H SER A 23 -3.420 -1.582 -0.601 1.00 0.00 H new ATOM 0 HA SER A 23 -5.130 -2.255 -2.996 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.763 -3.949 -1.532 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.850 -3.539 -0.220 1.00 0.00 H new ATOM 0 HG SER A 23 -5.599 -5.381 -1.439 1.00 0.00 H new ATOM 295 N SER A 24 -7.376 -1.786 -1.923 1.00 0.00 N ATOM 296 CA SER A 24 -8.640 -1.178 -1.406 1.00 0.00 C ATOM 297 C SER A 24 -9.250 -2.067 -0.319 1.00 0.00 C ATOM 298 O SER A 24 -9.653 -1.593 0.727 1.00 0.00 O ATOM 299 CB SER A 24 -9.570 -1.091 -2.617 1.00 0.00 C ATOM 300 OG SER A 24 -10.629 -0.187 -2.330 1.00 0.00 O ATOM 0 H SER A 24 -7.488 -2.380 -2.745 1.00 0.00 H new ATOM 0 HA SER A 24 -8.471 -0.200 -0.956 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.015 -0.754 -3.493 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.971 -2.076 -2.854 1.00 0.00 H new ATOM 0 HG SER A 24 -11.227 -0.127 -3.104 1.00 0.00 H new ATOM 306 N LYS A 25 -9.311 -3.353 -0.559 1.00 0.00 N ATOM 307 CA LYS A 25 -9.884 -4.292 0.458 1.00 0.00 C ATOM 308 C LYS A 25 -9.011 -4.298 1.719 1.00 0.00 C ATOM 309 O LYS A 25 -9.508 -4.295 2.830 1.00 0.00 O ATOM 310 CB LYS A 25 -9.866 -5.669 -0.213 1.00 0.00 C ATOM 311 CG LYS A 25 -10.715 -6.651 0.598 1.00 0.00 C ATOM 312 CD LYS A 25 -10.627 -8.044 -0.030 1.00 0.00 C ATOM 313 CE LYS A 25 -9.343 -8.739 0.437 1.00 0.00 C ATOM 314 NZ LYS A 25 -9.283 -10.010 -0.341 1.00 0.00 N ATOM 0 H LYS A 25 -8.988 -3.796 -1.419 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.889 -4.004 0.765 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.252 -5.594 -1.230 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.842 -6.034 -0.287 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.366 -6.683 1.630 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.752 -6.317 0.623 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.497 -8.637 0.253 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.635 -7.965 -1.117 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.467 -8.119 0.246 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.368 -8.934 1.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.429 -10.540 -0.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.125 -10.584 -0.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.253 -9.794 -1.358 1.00 0.00 H new ATOM 328 N HIS A 26 -7.715 -4.298 1.546 1.00 0.00 N ATOM 329 CA HIS A 26 -6.787 -4.294 2.718 1.00 0.00 C ATOM 330 C HIS A 26 -6.597 -2.863 3.238 1.00 0.00 C ATOM 331 O HIS A 26 -6.413 -2.645 4.420 1.00 0.00 O ATOM 332 CB HIS A 26 -5.470 -4.855 2.180 1.00 0.00 C ATOM 333 CG HIS A 26 -5.625 -6.325 1.888 1.00 0.00 C ATOM 334 ND1 HIS A 26 -5.059 -6.920 0.772 1.00 0.00 N ATOM 335 CD2 HIS A 26 -6.282 -7.331 2.556 1.00 0.00 C ATOM 336 CE1 HIS A 26 -5.382 -8.226 0.801 1.00 0.00 C ATOM 337 NE2 HIS A 26 -6.127 -8.530 1.867 1.00 0.00 N ATOM 0 H HIS A 26 -7.255 -4.301 0.636 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.168 -4.883 3.552 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.180 -4.323 1.274 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.674 -4.701 2.908 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.835 -7.209 3.476 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -5.076 -8.942 0.053 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.502 -9.444 2.121 1.00 0.00 H new ATOM 345 N LYS A 27 -6.653 -1.891 2.356 1.00 0.00 N ATOM 346 CA LYS A 27 -6.496 -0.455 2.759 1.00 0.00 C ATOM 347 C LYS A 27 -5.097 -0.164 3.337 1.00 0.00 C ATOM 348 O LYS A 27 -4.922 0.778 4.089 1.00 0.00 O ATOM 349 CB LYS A 27 -7.587 -0.204 3.812 1.00 0.00 C ATOM 350 CG LYS A 27 -8.658 0.722 3.229 1.00 0.00 C ATOM 351 CD LYS A 27 -8.256 2.181 3.457 1.00 0.00 C ATOM 352 CE LYS A 27 -9.040 3.084 2.497 1.00 0.00 C ATOM 353 NZ LYS A 27 -10.256 3.497 3.255 1.00 0.00 N ATOM 0 H LYS A 27 -6.803 -2.035 1.357 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.597 0.204 1.897 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.036 -1.149 4.118 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.150 0.245 4.704 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.778 0.530 2.163 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.621 0.522 3.699 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.458 2.468 4.489 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.185 2.304 3.295 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.449 3.950 2.199 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.307 2.551 1.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.842 4.118 2.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.804 2.653 3.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.972 4.009 4.115 1.00 0.00 H new ATOM 367 N TRP A 28 -4.092 -0.937 2.981 1.00 0.00 N ATOM 368 CA TRP A 28 -2.717 -0.655 3.507 1.00 0.00 C ATOM 369 C TRP A 28 -1.657 -0.886 2.422 1.00 0.00 C ATOM 370 O TRP A 28 -1.959 -1.322 1.326 1.00 0.00 O ATOM 371 CB TRP A 28 -2.509 -1.591 4.716 1.00 0.00 C ATOM 372 CG TRP A 28 -2.493 -3.041 4.313 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.673 -3.599 3.388 1.00 0.00 C ATOM 374 CD2 TRP A 28 -3.304 -4.130 4.841 1.00 0.00 C ATOM 375 NE1 TRP A 28 -1.946 -4.952 3.306 1.00 0.00 N ATOM 376 CE2 TRP A 28 -2.939 -5.327 4.182 1.00 0.00 C ATOM 377 CE3 TRP A 28 -4.317 -4.191 5.814 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -3.557 -6.543 4.479 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -4.939 -5.412 6.117 1.00 0.00 C ATOM 380 CH2 TRP A 28 -4.560 -6.585 5.450 1.00 0.00 C ATOM 0 H TRP A 28 -4.165 -1.740 2.357 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.616 0.387 3.810 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.570 -1.342 5.209 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.304 -1.426 5.443 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.928 -3.072 2.810 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.469 -5.594 2.673 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.618 -3.292 6.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.262 -7.444 3.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.714 -5.448 6.868 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.044 -7.521 5.687 1.00 0.00 H new ATOM 391 N CYS A 29 -0.415 -0.589 2.724 1.00 0.00 N ATOM 392 CA CYS A 29 0.676 -0.780 1.720 1.00 0.00 C ATOM 393 C CYS A 29 1.167 -2.231 1.739 1.00 0.00 C ATOM 394 O CYS A 29 1.558 -2.748 2.768 1.00 0.00 O ATOM 395 CB CYS A 29 1.800 0.165 2.160 1.00 0.00 C ATOM 396 SG CYS A 29 1.166 1.856 2.305 1.00 0.00 S ATOM 0 H CYS A 29 -0.111 -0.222 3.626 1.00 0.00 H new ATOM 0 HA CYS A 29 0.338 -0.568 0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.208 -0.162 3.116 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.616 0.134 1.438 1.00 0.00 H new ATOM 401 N LYS A 30 1.151 -2.888 0.610 1.00 0.00 N ATOM 402 CA LYS A 30 1.621 -4.306 0.557 1.00 0.00 C ATOM 403 C LYS A 30 2.432 -4.544 -0.721 1.00 0.00 C ATOM 404 O LYS A 30 2.138 -3.991 -1.761 1.00 0.00 O ATOM 405 CB LYS A 30 0.348 -5.163 0.569 1.00 0.00 C ATOM 406 CG LYS A 30 -0.514 -4.859 -0.663 1.00 0.00 C ATOM 407 CD LYS A 30 -1.685 -5.844 -0.726 1.00 0.00 C ATOM 408 CE LYS A 30 -1.198 -7.191 -1.274 1.00 0.00 C ATOM 409 NZ LYS A 30 -1.297 -7.071 -2.757 1.00 0.00 N ATOM 0 H LYS A 30 0.833 -2.505 -0.280 1.00 0.00 H new ATOM 0 HA LYS A 30 2.272 -4.555 1.395 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.614 -6.220 0.583 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.222 -4.966 1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.888 -3.836 -0.614 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.088 -4.936 -1.568 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.114 -5.978 0.267 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.474 -5.445 -1.363 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.173 -7.395 -0.963 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.812 -8.012 -0.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.980 -7.957 -3.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.284 -6.885 -3.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.696 -6.287 -3.083 1.00 0.00 H new ATOM 423 N VAL A 31 3.456 -5.356 -0.648 1.00 0.00 N ATOM 424 CA VAL A 31 4.289 -5.620 -1.861 1.00 0.00 C ATOM 425 C VAL A 31 3.453 -6.302 -2.951 1.00 0.00 C ATOM 426 O VAL A 31 2.550 -7.071 -2.671 1.00 0.00 O ATOM 427 CB VAL A 31 5.434 -6.536 -1.401 1.00 0.00 C ATOM 428 CG1 VAL A 31 6.346 -5.773 -0.436 1.00 0.00 C ATOM 429 CG2 VAL A 31 4.873 -7.781 -0.698 1.00 0.00 C ATOM 0 H VAL A 31 3.751 -5.846 0.196 1.00 0.00 H new ATOM 0 HA VAL A 31 4.672 -4.694 -2.290 1.00 0.00 H new ATOM 0 HB VAL A 31 6.005 -6.850 -2.275 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.157 -6.424 -0.111 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.761 -4.900 -0.941 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.770 -5.451 0.431 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.696 -8.420 -0.378 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.291 -7.476 0.172 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.234 -8.331 -1.388 1.00 0.00 H new ATOM 439 N TYR A 32 3.753 -6.021 -4.192 1.00 0.00 N ATOM 440 CA TYR A 32 2.988 -6.646 -5.317 1.00 0.00 C ATOM 441 C TYR A 32 3.648 -7.963 -5.761 1.00 0.00 C ATOM 442 O TYR A 32 3.007 -8.814 -6.348 1.00 0.00 O ATOM 443 CB TYR A 32 3.002 -5.610 -6.456 1.00 0.00 C ATOM 444 CG TYR A 32 4.425 -5.289 -6.868 1.00 0.00 C ATOM 445 CD1 TYR A 32 5.127 -6.161 -7.710 1.00 0.00 C ATOM 446 CD2 TYR A 32 5.038 -4.117 -6.406 1.00 0.00 C ATOM 447 CE1 TYR A 32 6.442 -5.863 -8.086 1.00 0.00 C ATOM 448 CE2 TYR A 32 6.351 -3.820 -6.783 1.00 0.00 C ATOM 449 CZ TYR A 32 7.054 -4.692 -7.623 1.00 0.00 C ATOM 450 OH TYR A 32 8.351 -4.399 -7.991 1.00 0.00 O ATOM 0 H TYR A 32 4.497 -5.384 -4.478 1.00 0.00 H new ATOM 0 HA TYR A 32 1.970 -6.897 -5.020 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.448 -5.995 -7.312 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.497 -4.700 -6.133 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.654 -7.063 -8.069 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.496 -3.443 -5.759 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.984 -6.536 -8.733 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.824 -2.917 -6.426 1.00 0.00 H new ATOM 0 HH TYR A 32 8.623 -3.550 -7.584 1.00 0.00 H new ATOM 460 N LEU A 33 4.920 -8.138 -5.483 1.00 0.00 N ATOM 461 CA LEU A 33 5.615 -9.398 -5.887 1.00 0.00 C ATOM 462 C LEU A 33 5.640 -10.386 -4.714 1.00 0.00 C ATOM 463 O LEU A 33 6.056 -9.991 -3.634 1.00 0.00 O ATOM 464 CB LEU A 33 7.038 -8.969 -6.267 1.00 0.00 C ATOM 465 CG LEU A 33 7.778 -10.144 -6.911 1.00 0.00 C ATOM 466 CD1 LEU A 33 8.470 -9.673 -8.194 1.00 0.00 C ATOM 467 CD2 LEU A 33 8.828 -10.680 -5.933 1.00 0.00 C ATOM 468 OXT LEU A 33 5.241 -11.521 -4.914 1.00 0.00 O ATOM 0 H LEU A 33 5.505 -7.461 -4.993 1.00 0.00 H new ATOM 0 HA LEU A 33 5.112 -9.900 -6.713 1.00 0.00 H new ATOM 0 HB2 LEU A 33 7.002 -8.127 -6.958 1.00 0.00 H new ATOM 0 HB3 LEU A 33 7.575 -8.631 -5.381 1.00 0.00 H new ATOM 0 HG LEU A 33 7.066 -10.933 -7.152 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.997 -10.510 -8.652 1.00 0.00 H new ATOM 0 HD12 LEU A 33 7.724 -9.289 -8.890 1.00 0.00 H new ATOM 0 HD13 LEU A 33 9.182 -8.884 -7.954 1.00 0.00 H new ATOM 0 HD21 LEU A 33 9.356 -11.517 -6.389 1.00 0.00 H new ATOM 0 HD22 LEU A 33 9.539 -9.889 -5.693 1.00 0.00 H new ATOM 0 HD23 LEU A 33 8.337 -11.016 -5.020 1.00 0.00 H new TER 480 LEU A 33