USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 205 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 3 LYS NZ :NH3+ -178:sc= 0.0848 (180deg=0.0471) 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= -0.0459 X(o=-0.046,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.0215 X(o=-0.022,f=-0.022) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 168:sc= 1.72 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 X(o=0,f=0) 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 ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.646 7.936 3.611 1.00 0.00 N ATOM 11 CA CYS A 2 6.502 7.162 3.036 1.00 0.00 C ATOM 12 C CYS A 2 6.184 5.935 3.901 1.00 0.00 C ATOM 13 O CYS A 2 6.991 5.500 4.703 1.00 0.00 O ATOM 14 CB CYS A 2 6.960 6.733 1.637 1.00 0.00 C ATOM 15 SG CYS A 2 8.615 5.997 1.720 1.00 0.00 S ATOM 0 HA CYS A 2 5.591 7.760 2.998 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.255 6.014 1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.970 7.594 0.969 1.00 0.00 H new ATOM 20 N LYS A 3 5.008 5.379 3.741 1.00 0.00 N ATOM 21 CA LYS A 3 4.617 4.180 4.549 1.00 0.00 C ATOM 22 C LYS A 3 5.384 2.939 4.075 1.00 0.00 C ATOM 23 O LYS A 3 5.642 2.770 2.898 1.00 0.00 O ATOM 24 CB LYS A 3 3.115 4.007 4.307 1.00 0.00 C ATOM 25 CG LYS A 3 2.352 5.147 4.985 1.00 0.00 C ATOM 26 CD LYS A 3 0.887 5.115 4.542 1.00 0.00 C ATOM 27 CE LYS A 3 0.229 6.461 4.858 1.00 0.00 C ATOM 28 NZ LYS A 3 -1.175 6.329 4.374 1.00 0.00 N ATOM 0 H LYS A 3 4.299 5.704 3.084 1.00 0.00 H new ATOM 0 HA LYS A 3 4.848 4.308 5.607 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.907 4.002 3.237 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.781 3.047 4.701 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.418 5.049 6.069 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.801 6.105 4.724 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.823 4.909 3.474 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.359 4.311 5.054 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.259 6.674 5.927 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.744 7.280 4.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.680 7.225 4.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.172 6.100 3.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.653 5.569 4.899 1.00 0.00 H new ATOM 42 N GLY A 4 5.756 2.076 4.990 1.00 0.00 N ATOM 43 CA GLY A 4 6.516 0.848 4.607 1.00 0.00 C ATOM 44 C GLY A 4 5.545 -0.274 4.225 1.00 0.00 C ATOM 45 O GLY A 4 4.956 -0.258 3.162 1.00 0.00 O ATOM 0 H GLY A 4 5.565 2.171 5.987 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.178 1.067 3.770 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.146 0.527 5.436 1.00 0.00 H new ATOM 49 N PHE A 5 5.384 -1.253 5.084 1.00 0.00 N ATOM 50 CA PHE A 5 4.459 -2.386 4.775 1.00 0.00 C ATOM 51 C PHE A 5 3.424 -2.553 5.896 1.00 0.00 C ATOM 52 O PHE A 5 3.758 -2.558 7.065 1.00 0.00 O ATOM 53 CB PHE A 5 5.365 -3.620 4.688 1.00 0.00 C ATOM 54 CG PHE A 5 4.532 -4.844 4.377 1.00 0.00 C ATOM 55 CD1 PHE A 5 4.189 -5.140 3.051 1.00 0.00 C ATOM 56 CD2 PHE A 5 4.101 -5.682 5.414 1.00 0.00 C ATOM 57 CE1 PHE A 5 3.416 -6.270 2.764 1.00 0.00 C ATOM 58 CE2 PHE A 5 3.328 -6.812 5.126 1.00 0.00 C ATOM 59 CZ PHE A 5 2.986 -7.106 3.802 1.00 0.00 C ATOM 0 H PHE A 5 5.855 -1.315 5.987 1.00 0.00 H new ATOM 0 HA PHE A 5 3.899 -2.223 3.854 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.119 -3.475 3.914 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.897 -3.760 5.629 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.521 -4.496 2.251 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.366 -5.455 6.436 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.151 -6.498 1.742 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.995 -7.457 5.926 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.390 -7.979 3.580 1.00 0.00 H new ATOM 69 N GLY A 6 2.170 -2.695 5.542 1.00 0.00 N ATOM 70 CA GLY A 6 1.108 -2.869 6.579 1.00 0.00 C ATOM 71 C GLY A 6 0.454 -1.521 6.914 1.00 0.00 C ATOM 72 O GLY A 6 -0.625 -1.480 7.475 1.00 0.00 O ATOM 0 H GLY A 6 1.837 -2.698 4.578 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.352 -3.567 6.219 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.540 -3.304 7.480 1.00 0.00 H new ATOM 76 N ASP A 7 1.092 -0.421 6.581 1.00 0.00 N ATOM 77 CA ASP A 7 0.496 0.918 6.889 1.00 0.00 C ATOM 78 C ASP A 7 -0.810 1.112 6.111 1.00 0.00 C ATOM 79 O ASP A 7 -0.897 0.791 4.941 1.00 0.00 O ATOM 80 CB ASP A 7 1.541 1.941 6.437 1.00 0.00 C ATOM 81 CG ASP A 7 1.722 3.006 7.521 1.00 0.00 C ATOM 82 OD1 ASP A 7 0.846 3.846 7.654 1.00 0.00 O ATOM 83 OD2 ASP A 7 2.736 2.965 8.200 1.00 0.00 O ATOM 0 H ASP A 7 1.997 -0.394 6.111 1.00 0.00 H new ATOM 0 HA ASP A 7 0.256 1.022 7.947 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.490 1.443 6.241 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.227 2.408 5.504 1.00 0.00 H new ATOM 88 N SER A 8 -1.823 1.635 6.754 1.00 0.00 N ATOM 89 CA SER A 8 -3.126 1.850 6.054 1.00 0.00 C ATOM 90 C SER A 8 -3.021 3.042 5.095 1.00 0.00 C ATOM 91 O SER A 8 -2.836 4.170 5.511 1.00 0.00 O ATOM 92 CB SER A 8 -4.135 2.139 7.166 1.00 0.00 C ATOM 93 OG SER A 8 -5.453 2.002 6.653 1.00 0.00 O ATOM 0 H SER A 8 -1.804 1.922 7.733 1.00 0.00 H new ATOM 0 HA SER A 8 -3.420 0.987 5.456 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.983 1.451 7.998 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.987 3.147 7.554 1.00 0.00 H new ATOM 0 HG SER A 8 -6.102 2.185 7.364 1.00 0.00 H new ATOM 99 N CYS A 9 -3.139 2.796 3.814 1.00 0.00 N ATOM 100 CA CYS A 9 -3.046 3.905 2.815 1.00 0.00 C ATOM 101 C CYS A 9 -4.351 4.012 2.015 1.00 0.00 C ATOM 102 O CYS A 9 -5.335 3.367 2.328 1.00 0.00 O ATOM 103 CB CYS A 9 -1.880 3.518 1.899 1.00 0.00 C ATOM 104 SG CYS A 9 -2.296 2.014 0.977 1.00 0.00 S ATOM 0 H CYS A 9 -3.296 1.870 3.415 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.887 4.874 3.288 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.664 4.332 1.207 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.979 3.355 2.491 1.00 0.00 H new ATOM 109 N THR A 10 -4.365 4.823 0.986 1.00 0.00 N ATOM 110 CA THR A 10 -5.602 4.975 0.161 1.00 0.00 C ATOM 111 C THR A 10 -5.346 4.470 -1.265 1.00 0.00 C ATOM 112 O THR A 10 -4.346 4.810 -1.870 1.00 0.00 O ATOM 113 CB THR A 10 -5.898 6.480 0.148 1.00 0.00 C ATOM 114 OG1 THR A 10 -5.934 6.971 1.481 1.00 0.00 O ATOM 115 CG2 THR A 10 -7.248 6.737 -0.523 1.00 0.00 C ATOM 0 H THR A 10 -3.571 5.387 0.682 1.00 0.00 H new ATOM 0 HA THR A 10 -6.437 4.402 0.563 1.00 0.00 H new ATOM 0 HB THR A 10 -5.114 6.993 -0.409 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.121 7.933 1.470 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.453 7.807 -0.529 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.221 6.366 -1.548 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.033 6.220 0.029 1.00 0.00 H new ATOM 123 N PRO A 11 -6.270 3.680 -1.765 1.00 0.00 N ATOM 124 CA PRO A 11 -6.141 3.133 -3.141 1.00 0.00 C ATOM 125 C PRO A 11 -6.328 4.250 -4.168 1.00 0.00 C ATOM 126 O PRO A 11 -7.283 5.004 -4.113 1.00 0.00 O ATOM 127 CB PRO A 11 -7.264 2.104 -3.229 1.00 0.00 C ATOM 128 CG PRO A 11 -8.270 2.548 -2.216 1.00 0.00 C ATOM 129 CD PRO A 11 -7.504 3.226 -1.110 1.00 0.00 C ATOM 0 HA PRO A 11 -5.164 2.695 -3.344 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.696 2.075 -4.229 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.899 1.101 -3.010 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.992 3.232 -2.662 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.833 1.697 -1.831 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.064 4.061 -0.689 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.292 2.539 -0.291 1.00 0.00 H new ATOM 137 N GLY A 12 -5.407 4.372 -5.087 1.00 0.00 N ATOM 138 CA GLY A 12 -5.498 5.454 -6.110 1.00 0.00 C ATOM 139 C GLY A 12 -4.539 6.584 -5.723 1.00 0.00 C ATOM 140 O GLY A 12 -4.041 7.304 -6.570 1.00 0.00 O ATOM 0 H GLY A 12 -4.592 3.765 -5.173 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.243 5.064 -7.095 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.519 5.830 -6.171 1.00 0.00 H new ATOM 144 N LYS A 13 -4.271 6.736 -4.446 1.00 0.00 N ATOM 145 CA LYS A 13 -3.339 7.808 -3.988 1.00 0.00 C ATOM 146 C LYS A 13 -1.940 7.226 -3.762 1.00 0.00 C ATOM 147 O LYS A 13 -0.944 7.863 -4.050 1.00 0.00 O ATOM 148 CB LYS A 13 -3.929 8.315 -2.669 1.00 0.00 C ATOM 149 CG LYS A 13 -5.055 9.313 -2.955 1.00 0.00 C ATOM 150 CD LYS A 13 -5.578 9.881 -1.633 1.00 0.00 C ATOM 151 CE LYS A 13 -6.537 11.043 -1.912 1.00 0.00 C ATOM 152 NZ LYS A 13 -6.494 11.888 -0.683 1.00 0.00 N ATOM 0 H LYS A 13 -4.662 6.159 -3.701 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.238 8.609 -4.721 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.312 7.478 -2.086 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.152 8.791 -2.071 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.689 10.119 -3.591 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.863 8.821 -3.497 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.090 9.102 -1.069 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.745 10.224 -1.019 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.226 11.609 -2.790 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.547 10.682 -2.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.127 12.704 -0.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.802 11.326 0.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.522 12.224 -0.526 1.00 0.00 H new ATOM 166 N ASN A 14 -1.867 6.019 -3.248 1.00 0.00 N ATOM 167 CA ASN A 14 -0.545 5.362 -2.991 1.00 0.00 C ATOM 168 C ASN A 14 0.328 6.245 -2.088 1.00 0.00 C ATOM 169 O ASN A 14 1.263 6.883 -2.538 1.00 0.00 O ATOM 170 CB ASN A 14 0.098 5.179 -4.372 1.00 0.00 C ATOM 171 CG ASN A 14 1.129 4.049 -4.310 1.00 0.00 C ATOM 172 OD1 ASN A 14 2.308 4.297 -4.150 1.00 0.00 O ATOM 173 ND2 ASN A 14 0.733 2.810 -4.427 1.00 0.00 N ATOM 0 H ASN A 14 -2.678 5.455 -2.993 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.657 4.408 -2.475 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.667 4.947 -5.113 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.577 6.106 -4.687 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.413 2.051 -4.384 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.256 2.601 -4.561 1.00 0.00 H new ATOM 180 N GLU A 15 0.031 6.273 -0.812 1.00 0.00 N ATOM 181 CA GLU A 15 0.839 7.102 0.137 1.00 0.00 C ATOM 182 C GLU A 15 2.034 6.299 0.679 1.00 0.00 C ATOM 183 O GLU A 15 2.765 6.768 1.531 1.00 0.00 O ATOM 184 CB GLU A 15 -0.122 7.452 1.276 1.00 0.00 C ATOM 185 CG GLU A 15 -0.193 8.974 1.442 1.00 0.00 C ATOM 186 CD GLU A 15 0.804 9.422 2.515 1.00 0.00 C ATOM 187 OE1 GLU A 15 1.968 9.582 2.185 1.00 0.00 O ATOM 188 OE2 GLU A 15 0.386 9.599 3.648 1.00 0.00 O ATOM 0 H GLU A 15 -0.738 5.756 -0.385 1.00 0.00 H new ATOM 0 HA GLU A 15 1.248 7.989 -0.347 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.114 7.053 1.064 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.215 6.991 2.204 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.032 9.464 0.495 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.203 9.272 1.723 1.00 0.00 H new ATOM 195 N CYS A 16 2.239 5.099 0.190 1.00 0.00 N ATOM 196 CA CYS A 16 3.389 4.275 0.676 1.00 0.00 C ATOM 197 C CYS A 16 4.649 4.618 -0.124 1.00 0.00 C ATOM 198 O CYS A 16 4.617 5.440 -1.021 1.00 0.00 O ATOM 199 CB CYS A 16 2.986 2.810 0.438 1.00 0.00 C ATOM 200 SG CYS A 16 1.217 2.582 0.762 1.00 0.00 S ATOM 0 H CYS A 16 1.660 4.656 -0.523 1.00 0.00 H new ATOM 0 HA CYS A 16 3.607 4.462 1.727 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.214 2.526 -0.589 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.569 2.156 1.087 1.00 0.00 H new ATOM 205 N CYS A 17 5.756 3.991 0.189 1.00 0.00 N ATOM 206 CA CYS A 17 7.018 4.279 -0.564 1.00 0.00 C ATOM 207 C CYS A 17 6.858 3.843 -2.027 1.00 0.00 C ATOM 208 O CYS A 17 5.910 3.155 -2.360 1.00 0.00 O ATOM 209 CB CYS A 17 8.105 3.456 0.137 1.00 0.00 C ATOM 210 SG CYS A 17 8.275 4.009 1.855 1.00 0.00 S ATOM 0 H CYS A 17 5.841 3.295 0.930 1.00 0.00 H new ATOM 0 HA CYS A 17 7.267 5.340 -0.571 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.848 2.397 0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.054 3.568 -0.387 1.00 0.00 H new ATOM 215 N PRO A 18 7.784 4.259 -2.861 1.00 0.00 N ATOM 216 CA PRO A 18 7.721 3.902 -4.303 1.00 0.00 C ATOM 217 C PRO A 18 8.178 2.456 -4.547 1.00 0.00 C ATOM 218 O PRO A 18 8.927 2.170 -5.463 1.00 0.00 O ATOM 219 CB PRO A 18 8.669 4.902 -4.958 1.00 0.00 C ATOM 220 CG PRO A 18 9.632 5.300 -3.880 1.00 0.00 C ATOM 221 CD PRO A 18 8.950 5.094 -2.550 1.00 0.00 C ATOM 0 HA PRO A 18 6.709 3.950 -4.705 1.00 0.00 H new ATOM 0 HB2 PRO A 18 9.190 4.454 -5.804 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.126 5.767 -5.339 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.541 4.701 -3.940 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.929 6.342 -3.999 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.611 4.602 -1.837 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.651 6.043 -2.106 1.00 0.00 H new ATOM 229 N ASN A 19 7.701 1.549 -3.743 1.00 0.00 N ATOM 230 CA ASN A 19 8.050 0.109 -3.903 1.00 0.00 C ATOM 231 C ASN A 19 6.893 -0.757 -3.384 1.00 0.00 C ATOM 232 O ASN A 19 7.069 -1.926 -3.091 1.00 0.00 O ATOM 233 CB ASN A 19 9.307 -0.097 -3.049 1.00 0.00 C ATOM 234 CG ASN A 19 10.556 0.100 -3.914 1.00 0.00 C ATOM 235 OD1 ASN A 19 10.909 -0.759 -4.696 1.00 0.00 O ATOM 236 ND2 ASN A 19 11.245 1.205 -3.806 1.00 0.00 N ATOM 0 H ASN A 19 7.071 1.748 -2.966 1.00 0.00 H new ATOM 0 HA ASN A 19 8.224 -0.169 -4.942 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.313 0.608 -2.218 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.306 -1.098 -2.618 1.00 0.00 H new ATOM 0 HD21 ASN A 19 12.078 1.345 -4.378 1.00 0.00 H new ATOM 0 HD22 ASN A 19 10.950 1.928 -3.150 1.00 0.00 H new ATOM 243 N TYR A 20 5.710 -0.187 -3.263 1.00 0.00 N ATOM 244 CA TYR A 20 4.543 -0.968 -2.750 1.00 0.00 C ATOM 245 C TYR A 20 3.246 -0.508 -3.429 1.00 0.00 C ATOM 246 O TYR A 20 3.148 0.599 -3.923 1.00 0.00 O ATOM 247 CB TYR A 20 4.475 -0.659 -1.247 1.00 0.00 C ATOM 248 CG TYR A 20 5.739 -1.117 -0.554 1.00 0.00 C ATOM 249 CD1 TYR A 20 5.933 -2.474 -0.268 1.00 0.00 C ATOM 250 CD2 TYR A 20 6.716 -0.180 -0.194 1.00 0.00 C ATOM 251 CE1 TYR A 20 7.102 -2.893 0.377 1.00 0.00 C ATOM 252 CE2 TYR A 20 7.886 -0.599 0.449 1.00 0.00 C ATOM 253 CZ TYR A 20 8.079 -1.956 0.736 1.00 0.00 C ATOM 254 OH TYR A 20 9.231 -2.370 1.373 1.00 0.00 O ATOM 0 H TYR A 20 5.508 0.785 -3.499 1.00 0.00 H new ATOM 0 HA TYR A 20 4.656 -2.033 -2.951 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.338 0.412 -1.096 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.611 -1.156 -0.806 1.00 0.00 H new ATOM 0 HD1 TYR A 20 5.180 -3.197 -0.545 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.566 0.867 -0.413 1.00 0.00 H new ATOM 0 HE1 TYR A 20 7.251 -3.940 0.598 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.640 0.124 0.724 1.00 0.00 H new ATOM 0 HH TYR A 20 9.803 -1.595 1.550 1.00 0.00 H new ATOM 264 N ALA A 21 2.247 -1.352 -3.432 1.00 0.00 N ATOM 265 CA ALA A 21 0.939 -0.984 -4.051 1.00 0.00 C ATOM 266 C ALA A 21 -0.171 -1.095 -2.999 1.00 0.00 C ATOM 267 O ALA A 21 -0.313 -2.112 -2.347 1.00 0.00 O ATOM 268 CB ALA A 21 0.721 -2.001 -5.174 1.00 0.00 C ATOM 0 H ALA A 21 2.282 -2.288 -3.029 1.00 0.00 H new ATOM 0 HA ALA A 21 0.929 0.037 -4.432 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.224 -1.792 -5.675 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.537 -1.929 -5.893 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.695 -3.007 -4.754 1.00 0.00 H new ATOM 274 N CYS A 22 -0.955 -0.059 -2.825 1.00 0.00 N ATOM 275 CA CYS A 22 -2.053 -0.111 -1.806 1.00 0.00 C ATOM 276 C CYS A 22 -3.021 -1.257 -2.133 1.00 0.00 C ATOM 277 O CYS A 22 -3.315 -1.521 -3.284 1.00 0.00 O ATOM 278 CB CYS A 22 -2.770 1.239 -1.910 1.00 0.00 C ATOM 279 SG CYS A 22 -1.870 2.477 -0.942 1.00 0.00 S ATOM 0 H CYS A 22 -0.884 0.818 -3.342 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.670 -0.288 -0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.831 1.551 -2.953 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.793 1.149 -1.544 1.00 0.00 H new ATOM 284 N SER A 23 -3.508 -1.945 -1.130 1.00 0.00 N ATOM 285 CA SER A 23 -4.450 -3.082 -1.383 1.00 0.00 C ATOM 286 C SER A 23 -5.902 -2.583 -1.446 1.00 0.00 C ATOM 287 O SER A 23 -6.163 -1.397 -1.363 1.00 0.00 O ATOM 288 CB SER A 23 -4.241 -4.030 -0.203 1.00 0.00 C ATOM 289 OG SER A 23 -4.579 -5.352 -0.597 1.00 0.00 O ATOM 0 H SER A 23 -3.295 -1.770 -0.148 1.00 0.00 H new ATOM 0 HA SER A 23 -4.260 -3.573 -2.337 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.204 -3.991 0.130 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.858 -3.721 0.641 1.00 0.00 H new ATOM 0 HG SER A 23 -4.273 -5.985 0.085 1.00 0.00 H new ATOM 295 N SER A 24 -6.846 -3.481 -1.610 1.00 0.00 N ATOM 296 CA SER A 24 -8.283 -3.062 -1.697 1.00 0.00 C ATOM 297 C SER A 24 -9.116 -3.670 -0.556 1.00 0.00 C ATOM 298 O SER A 24 -10.103 -3.096 -0.134 1.00 0.00 O ATOM 299 CB SER A 24 -8.765 -3.588 -3.051 1.00 0.00 C ATOM 300 OG SER A 24 -10.007 -2.979 -3.376 1.00 0.00 O ATOM 0 H SER A 24 -6.684 -4.485 -1.687 1.00 0.00 H new ATOM 0 HA SER A 24 -8.391 -1.981 -1.607 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.027 -3.370 -3.823 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.877 -4.672 -3.014 1.00 0.00 H new ATOM 0 HG SER A 24 -10.318 -3.313 -4.243 1.00 0.00 H new ATOM 306 N LYS A 25 -8.731 -4.820 -0.053 1.00 0.00 N ATOM 307 CA LYS A 25 -9.507 -5.456 1.062 1.00 0.00 C ATOM 308 C LYS A 25 -9.428 -4.580 2.316 1.00 0.00 C ATOM 309 O LYS A 25 -10.426 -4.293 2.949 1.00 0.00 O ATOM 310 CB LYS A 25 -8.833 -6.812 1.306 1.00 0.00 C ATOM 311 CG LYS A 25 -9.862 -7.935 1.136 1.00 0.00 C ATOM 312 CD LYS A 25 -10.695 -8.063 2.414 1.00 0.00 C ATOM 313 CE LYS A 25 -11.536 -9.342 2.354 1.00 0.00 C ATOM 314 NZ LYS A 25 -12.526 -9.212 3.460 1.00 0.00 N ATOM 0 H LYS A 25 -7.914 -5.345 -0.365 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.563 -5.573 0.817 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.009 -6.951 0.606 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.408 -6.843 2.309 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.511 -7.722 0.286 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.356 -8.877 0.923 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.041 -8.087 3.286 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.344 -7.194 2.526 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.034 -9.441 1.389 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.915 -10.228 2.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.137 -10.053 3.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.024 -9.127 4.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.109 -8.364 3.306 1.00 0.00 H new ATOM 328 N HIS A 26 -8.246 -4.149 2.663 1.00 0.00 N ATOM 329 CA HIS A 26 -8.077 -3.276 3.863 1.00 0.00 C ATOM 330 C HIS A 26 -7.253 -2.026 3.511 1.00 0.00 C ATOM 331 O HIS A 26 -6.937 -1.227 4.374 1.00 0.00 O ATOM 332 CB HIS A 26 -7.342 -4.143 4.886 1.00 0.00 C ATOM 333 CG HIS A 26 -8.253 -4.415 6.051 1.00 0.00 C ATOM 334 ND1 HIS A 26 -9.070 -5.534 6.104 1.00 0.00 N ATOM 335 CD2 HIS A 26 -8.493 -3.721 7.209 1.00 0.00 C ATOM 336 CE1 HIS A 26 -9.757 -5.478 7.259 1.00 0.00 C ATOM 337 NE2 HIS A 26 -9.443 -4.394 7.972 1.00 0.00 N ATOM 0 H HIS A 26 -7.383 -4.365 2.164 1.00 0.00 H new ATOM 0 HA HIS A 26 -9.032 -2.918 4.247 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.029 -5.081 4.427 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.438 -3.637 5.226 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -8.017 -2.792 7.487 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -10.476 -6.221 7.572 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -9.818 -4.118 8.880 1.00 0.00 H new ATOM 345 N LYS A 27 -6.914 -1.847 2.248 1.00 0.00 N ATOM 346 CA LYS A 27 -6.124 -0.652 1.816 1.00 0.00 C ATOM 347 C LYS A 27 -4.842 -0.504 2.650 1.00 0.00 C ATOM 348 O LYS A 27 -4.693 0.435 3.411 1.00 0.00 O ATOM 349 CB LYS A 27 -7.059 0.548 2.021 1.00 0.00 C ATOM 350 CG LYS A 27 -8.286 0.412 1.111 1.00 0.00 C ATOM 351 CD LYS A 27 -9.511 1.016 1.804 1.00 0.00 C ATOM 352 CE LYS A 27 -9.585 2.517 1.505 1.00 0.00 C ATOM 353 NZ LYS A 27 -10.838 2.985 2.167 1.00 0.00 N ATOM 0 H LYS A 27 -7.157 -2.490 1.494 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.799 -0.737 0.779 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.372 0.603 3.064 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.530 1.475 1.798 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.106 0.919 0.163 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.467 -0.638 0.882 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.418 0.521 1.457 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.450 0.852 2.880 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.713 3.040 1.897 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.613 2.704 0.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.956 4.006 2.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -11.652 2.475 1.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.780 2.801 3.189 1.00 0.00 H new ATOM 367 N TRP A 28 -3.914 -1.418 2.503 1.00 0.00 N ATOM 368 CA TRP A 28 -2.635 -1.324 3.273 1.00 0.00 C ATOM 369 C TRP A 28 -1.435 -1.386 2.313 1.00 0.00 C ATOM 370 O TRP A 28 -1.520 -1.946 1.236 1.00 0.00 O ATOM 371 CB TRP A 28 -2.651 -2.512 4.254 1.00 0.00 C ATOM 372 CG TRP A 28 -2.382 -3.805 3.542 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.153 -4.293 3.250 1.00 0.00 C ATOM 374 CD2 TRP A 28 -3.338 -4.789 3.049 1.00 0.00 C ATOM 375 NE1 TRP A 28 -1.296 -5.508 2.604 1.00 0.00 N ATOM 376 CE2 TRP A 28 -2.621 -5.856 2.454 1.00 0.00 C ATOM 377 CE3 TRP A 28 -4.741 -4.858 3.053 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -3.274 -6.951 1.890 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -5.401 -5.960 2.485 1.00 0.00 C ATOM 380 CH2 TRP A 28 -4.669 -7.003 1.904 1.00 0.00 C ATOM 0 H TRP A 28 -3.987 -2.225 1.883 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.543 -0.382 3.814 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.901 -2.357 5.029 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.619 -2.563 4.753 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.214 -3.812 3.483 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -0.515 -6.077 2.278 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.316 -4.058 3.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.705 -7.754 1.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.480 -6.003 2.496 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.183 -7.846 1.467 1.00 0.00 H new ATOM 391 N CYS A 29 -0.327 -0.796 2.692 1.00 0.00 N ATOM 392 CA CYS A 29 0.876 -0.799 1.797 1.00 0.00 C ATOM 393 C CYS A 29 1.475 -2.207 1.701 1.00 0.00 C ATOM 394 O CYS A 29 1.801 -2.824 2.699 1.00 0.00 O ATOM 395 CB CYS A 29 1.876 0.158 2.457 1.00 0.00 C ATOM 396 SG CYS A 29 1.142 1.804 2.624 1.00 0.00 S ATOM 0 H CYS A 29 -0.202 -0.313 3.581 1.00 0.00 H new ATOM 0 HA CYS A 29 0.623 -0.492 0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.163 -0.222 3.437 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.785 0.216 1.859 1.00 0.00 H new ATOM 401 N LYS A 30 1.626 -2.716 0.504 1.00 0.00 N ATOM 402 CA LYS A 30 2.208 -4.084 0.334 1.00 0.00 C ATOM 403 C LYS A 30 2.960 -4.186 -0.996 1.00 0.00 C ATOM 404 O LYS A 30 2.788 -3.371 -1.879 1.00 0.00 O ATOM 405 CB LYS A 30 1.013 -5.042 0.362 1.00 0.00 C ATOM 406 CG LYS A 30 0.058 -4.733 -0.799 1.00 0.00 C ATOM 407 CD LYS A 30 0.126 -5.849 -1.845 1.00 0.00 C ATOM 408 CE LYS A 30 -0.482 -7.137 -1.277 1.00 0.00 C ATOM 409 NZ LYS A 30 0.570 -8.178 -1.457 1.00 0.00 N ATOM 0 H LYS A 30 1.372 -2.244 -0.364 1.00 0.00 H new ATOM 0 HA LYS A 30 2.929 -4.320 1.117 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.362 -6.072 0.291 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.485 -4.949 1.311 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.961 -4.635 -0.426 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.324 -3.779 -1.255 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.412 -5.549 -2.744 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.162 -6.023 -2.136 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.743 -7.019 -0.225 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.397 -7.406 -1.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.224 -9.088 -1.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.794 -8.274 -2.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.427 -7.899 -0.938 1.00 0.00 H new ATOM 423 N VAL A 31 3.801 -5.177 -1.139 1.00 0.00 N ATOM 424 CA VAL A 31 4.579 -5.331 -2.408 1.00 0.00 C ATOM 425 C VAL A 31 3.651 -5.710 -3.570 1.00 0.00 C ATOM 426 O VAL A 31 2.844 -6.617 -3.465 1.00 0.00 O ATOM 427 CB VAL A 31 5.598 -6.450 -2.142 1.00 0.00 C ATOM 428 CG1 VAL A 31 6.558 -6.020 -1.029 1.00 0.00 C ATOM 429 CG2 VAL A 31 4.870 -7.736 -1.724 1.00 0.00 C ATOM 0 H VAL A 31 3.984 -5.888 -0.431 1.00 0.00 H new ATOM 0 HA VAL A 31 5.071 -4.400 -2.690 1.00 0.00 H new ATOM 0 HB VAL A 31 6.162 -6.640 -3.055 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.279 -6.816 -0.843 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.086 -5.116 -1.333 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.993 -5.822 -0.118 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.600 -8.523 -1.538 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.297 -7.551 -0.816 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.196 -8.048 -2.522 1.00 0.00 H new