USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 197 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl -119:sc= -0.0114 (180deg=-0.202) USER MOD Single : A 12 LYS NZ :NH3+ -139:sc= -0.0753 (180deg=-0.569) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 110:sc= -0.744 USER MOD Single : A 18 SER OG : rot 32:sc=0.000798 USER MOD Single : A 21 ASN : amide:sc= 0.0592 K(o=0.059,f=-2.5!) USER MOD Single : A 23 SER OG : rot 170:sc= 2.11 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -145:sc= 0.0521 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 8.575 4.722 4.992 1.00 0.00 N ATOM 11 CA CYS A 2 7.404 5.482 4.460 1.00 0.00 C ATOM 12 C CYS A 2 7.248 5.233 2.952 1.00 0.00 C ATOM 13 O CYS A 2 8.129 5.537 2.169 1.00 0.00 O ATOM 14 CB CYS A 2 7.733 6.952 4.734 1.00 0.00 C ATOM 15 SG CYS A 2 6.219 7.847 5.161 1.00 0.00 S ATOM 0 HA CYS A 2 6.466 5.180 4.927 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.454 7.028 5.548 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.197 7.401 3.855 1.00 0.00 H new ATOM 20 N GLY A 3 6.130 4.683 2.545 1.00 0.00 N ATOM 21 CA GLY A 3 5.902 4.408 1.095 1.00 0.00 C ATOM 22 C GLY A 3 5.147 5.580 0.462 1.00 0.00 C ATOM 23 O GLY A 3 5.739 6.566 0.066 1.00 0.00 O ATOM 0 H GLY A 3 5.362 4.412 3.160 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.856 4.261 0.588 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.331 3.487 0.975 1.00 0.00 H new ATOM 27 N GLY A 4 3.843 5.479 0.363 1.00 0.00 N ATOM 28 CA GLY A 4 3.045 6.587 -0.245 1.00 0.00 C ATOM 29 C GLY A 4 1.909 6.006 -1.094 1.00 0.00 C ATOM 30 O GLY A 4 1.186 5.128 -0.660 1.00 0.00 O ATOM 0 H GLY A 4 3.298 4.676 0.678 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.636 7.225 0.539 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.688 7.214 -0.862 1.00 0.00 H new ATOM 34 N LEU A 5 1.749 6.492 -2.301 1.00 0.00 N ATOM 35 CA LEU A 5 0.659 5.973 -3.189 1.00 0.00 C ATOM 36 C LEU A 5 1.235 5.058 -4.286 1.00 0.00 C ATOM 37 O LEU A 5 0.497 4.452 -5.040 1.00 0.00 O ATOM 38 CB LEU A 5 0.020 7.222 -3.811 1.00 0.00 C ATOM 39 CG LEU A 5 -1.492 7.227 -3.546 1.00 0.00 C ATOM 40 CD1 LEU A 5 -2.133 5.985 -4.172 1.00 0.00 C ATOM 41 CD2 LEU A 5 -1.750 7.231 -2.037 1.00 0.00 C ATOM 0 H LEU A 5 2.326 7.226 -2.711 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.064 5.375 -2.635 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.474 8.120 -3.391 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.209 7.241 -4.884 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.930 8.120 -3.991 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.206 5.994 -3.981 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.956 5.987 -5.248 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.694 5.089 -3.734 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.824 7.235 -1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.307 6.341 -1.590 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.302 8.120 -1.594 1.00 0.00 H new ATOM 53 N MET A 6 2.540 4.949 -4.378 1.00 0.00 N ATOM 54 CA MET A 6 3.153 4.070 -5.421 1.00 0.00 C ATOM 55 C MET A 6 4.440 3.426 -4.882 1.00 0.00 C ATOM 56 O MET A 6 5.405 3.249 -5.602 1.00 0.00 O ATOM 57 CB MET A 6 3.463 5.005 -6.596 1.00 0.00 C ATOM 58 CG MET A 6 3.157 4.291 -7.915 1.00 0.00 C ATOM 59 SD MET A 6 2.539 5.493 -9.120 1.00 0.00 S ATOM 60 CE MET A 6 0.854 5.620 -8.473 1.00 0.00 C ATOM 0 H MET A 6 3.206 5.432 -3.775 1.00 0.00 H new ATOM 0 HA MET A 6 2.493 3.254 -5.716 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.868 5.915 -6.517 1.00 0.00 H new ATOM 0 HB3 MET A 6 4.510 5.306 -6.568 1.00 0.00 H new ATOM 0 HG2 MET A 6 4.056 3.807 -8.296 1.00 0.00 H new ATOM 0 HG3 MET A 6 2.417 3.507 -7.754 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.146 5.302 -9.238 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.752 4.981 -7.596 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.648 6.654 -8.195 1.00 0.00 H new ATOM 70 N ALA A 7 4.456 3.072 -3.618 1.00 0.00 N ATOM 71 CA ALA A 7 5.675 2.437 -3.024 1.00 0.00 C ATOM 72 C ALA A 7 5.825 0.994 -3.516 1.00 0.00 C ATOM 73 O ALA A 7 5.192 0.582 -4.466 1.00 0.00 O ATOM 74 CB ALA A 7 5.440 2.472 -1.512 1.00 0.00 C ATOM 0 H ALA A 7 3.676 3.196 -2.972 1.00 0.00 H new ATOM 0 HA ALA A 7 6.590 2.958 -3.308 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.292 2.023 -1.001 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.324 3.506 -1.186 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.536 1.912 -1.271 1.00 0.00 H new ATOM 80 N GLY A 8 6.664 0.225 -2.875 1.00 0.00 N ATOM 81 CA GLY A 8 6.859 -1.192 -3.298 1.00 0.00 C ATOM 82 C GLY A 8 6.577 -2.112 -2.110 1.00 0.00 C ATOM 83 O GLY A 8 7.431 -2.340 -1.274 1.00 0.00 O ATOM 0 H GLY A 8 7.224 0.518 -2.075 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.192 -1.432 -4.126 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.878 -1.341 -3.655 1.00 0.00 H new ATOM 87 N CYS A 9 5.381 -2.634 -2.029 1.00 0.00 N ATOM 88 CA CYS A 9 5.028 -3.536 -0.892 1.00 0.00 C ATOM 89 C CYS A 9 5.754 -4.881 -1.030 1.00 0.00 C ATOM 90 O CYS A 9 6.743 -5.124 -0.365 1.00 0.00 O ATOM 91 CB CYS A 9 3.508 -3.713 -0.982 1.00 0.00 C ATOM 92 SG CYS A 9 2.703 -2.114 -0.718 1.00 0.00 S ATOM 0 H CYS A 9 4.632 -2.474 -2.702 1.00 0.00 H new ATOM 0 HA CYS A 9 5.327 -3.125 0.072 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.234 -4.114 -1.958 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.169 -4.431 -0.236 1.00 0.00 H new ATOM 97 N ASP A 10 5.274 -5.746 -1.893 1.00 0.00 N ATOM 98 CA ASP A 10 5.926 -7.082 -2.093 1.00 0.00 C ATOM 99 C ASP A 10 6.138 -7.800 -0.750 1.00 0.00 C ATOM 100 O ASP A 10 7.247 -8.145 -0.389 1.00 0.00 O ATOM 101 CB ASP A 10 7.269 -6.775 -2.766 1.00 0.00 C ATOM 102 CG ASP A 10 7.868 -8.063 -3.339 1.00 0.00 C ATOM 103 OD1 ASP A 10 7.219 -8.682 -4.167 1.00 0.00 O ATOM 104 OD2 ASP A 10 8.967 -8.409 -2.939 1.00 0.00 O ATOM 0 H ASP A 10 4.451 -5.582 -2.473 1.00 0.00 H new ATOM 0 HA ASP A 10 5.309 -7.747 -2.698 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.129 -6.043 -3.561 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.956 -6.333 -2.044 1.00 0.00 H new ATOM 109 N GLY A 11 5.080 -8.029 -0.012 1.00 0.00 N ATOM 110 CA GLY A 11 5.218 -8.725 1.299 1.00 0.00 C ATOM 111 C GLY A 11 4.098 -8.277 2.240 1.00 0.00 C ATOM 112 O GLY A 11 3.754 -7.110 2.295 1.00 0.00 O ATOM 0 H GLY A 11 4.128 -7.763 -0.263 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.175 -9.805 1.155 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.189 -8.501 1.741 1.00 0.00 H new ATOM 116 N LYS A 12 3.530 -9.192 2.985 1.00 0.00 N ATOM 117 CA LYS A 12 2.433 -8.816 3.932 1.00 0.00 C ATOM 118 C LYS A 12 3.000 -8.068 5.154 1.00 0.00 C ATOM 119 O LYS A 12 2.258 -7.539 5.960 1.00 0.00 O ATOM 120 CB LYS A 12 1.787 -10.144 4.354 1.00 0.00 C ATOM 121 CG LYS A 12 2.788 -10.988 5.153 1.00 0.00 C ATOM 122 CD LYS A 12 3.077 -12.290 4.399 1.00 0.00 C ATOM 123 CE LYS A 12 4.386 -12.901 4.909 1.00 0.00 C ATOM 124 NZ LYS A 12 5.468 -12.066 4.308 1.00 0.00 N ATOM 0 H LYS A 12 3.777 -10.182 2.979 1.00 0.00 H new ATOM 0 HA LYS A 12 1.709 -8.145 3.469 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.900 -9.950 4.957 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.459 -10.694 3.472 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.712 -10.430 5.303 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.385 -11.210 6.141 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.256 -12.993 4.540 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.148 -12.094 3.329 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.432 -12.881 5.998 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.479 -13.944 4.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.246 -12.680 3.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.090 -11.541 3.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.823 -11.394 5.018 1.00 0.00 H new ATOM 138 N SER A 13 4.307 -8.013 5.289 1.00 0.00 N ATOM 139 CA SER A 13 4.918 -7.294 6.449 1.00 0.00 C ATOM 140 C SER A 13 5.425 -5.905 6.021 1.00 0.00 C ATOM 141 O SER A 13 5.992 -5.179 6.815 1.00 0.00 O ATOM 142 CB SER A 13 6.084 -8.180 6.895 1.00 0.00 C ATOM 143 OG SER A 13 5.713 -8.891 8.068 1.00 0.00 O ATOM 0 H SER A 13 4.974 -8.436 4.644 1.00 0.00 H new ATOM 0 HA SER A 13 4.200 -7.128 7.252 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.349 -8.879 6.101 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.966 -7.569 7.090 1.00 0.00 H new ATOM 0 HG SER A 13 6.457 -9.460 8.355 1.00 0.00 H new ATOM 149 N THR A 14 5.225 -5.530 4.778 1.00 0.00 N ATOM 150 CA THR A 14 5.695 -4.189 4.309 1.00 0.00 C ATOM 151 C THR A 14 4.904 -3.075 5.009 1.00 0.00 C ATOM 152 O THR A 14 3.735 -3.232 5.314 1.00 0.00 O ATOM 153 CB THR A 14 5.438 -4.177 2.794 1.00 0.00 C ATOM 154 OG1 THR A 14 6.102 -3.063 2.214 1.00 0.00 O ATOM 155 CG2 THR A 14 3.934 -4.080 2.513 1.00 0.00 C ATOM 0 H THR A 14 4.757 -6.096 4.070 1.00 0.00 H new ATOM 0 HA THR A 14 6.747 -4.017 4.537 1.00 0.00 H new ATOM 0 HB THR A 14 5.819 -5.101 2.360 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.856 -3.377 1.673 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.765 -4.072 1.436 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.425 -4.937 2.954 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.541 -3.161 2.949 1.00 0.00 H new ATOM 163 N PHE A 15 5.533 -1.956 5.268 1.00 0.00 N ATOM 164 CA PHE A 15 4.818 -0.836 5.949 1.00 0.00 C ATOM 165 C PHE A 15 4.885 0.434 5.097 1.00 0.00 C ATOM 166 O PHE A 15 5.948 0.867 4.690 1.00 0.00 O ATOM 167 CB PHE A 15 5.549 -0.635 7.279 1.00 0.00 C ATOM 168 CG PHE A 15 4.536 -0.430 8.380 1.00 0.00 C ATOM 169 CD1 PHE A 15 3.883 -1.534 8.943 1.00 0.00 C ATOM 170 CD2 PHE A 15 4.246 0.862 8.834 1.00 0.00 C ATOM 171 CE1 PHE A 15 2.941 -1.345 9.960 1.00 0.00 C ATOM 172 CE2 PHE A 15 3.305 1.050 9.853 1.00 0.00 C ATOM 173 CZ PHE A 15 2.652 -0.053 10.416 1.00 0.00 C ATOM 0 H PHE A 15 6.509 -1.771 5.037 1.00 0.00 H new ATOM 0 HA PHE A 15 3.762 -1.059 6.101 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.172 -1.502 7.499 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.213 0.227 7.215 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.107 -2.531 8.592 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.748 1.713 8.398 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.437 -2.196 10.394 1.00 0.00 H new ATOM 0 HE2 PHE A 15 3.083 2.046 10.205 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.926 0.093 11.202 1.00 0.00 H new ATOM 183 N CYS A 16 3.753 1.031 4.829 1.00 0.00 N ATOM 184 CA CYS A 16 3.733 2.276 4.005 1.00 0.00 C ATOM 185 C CYS A 16 3.929 3.507 4.905 1.00 0.00 C ATOM 186 O CYS A 16 4.505 3.415 5.973 1.00 0.00 O ATOM 187 CB CYS A 16 2.347 2.292 3.348 1.00 0.00 C ATOM 188 SG CYS A 16 2.020 0.689 2.571 1.00 0.00 S ATOM 0 H CYS A 16 2.839 0.709 5.146 1.00 0.00 H new ATOM 0 HA CYS A 16 4.531 2.300 3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.583 2.508 4.095 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.297 3.085 2.602 1.00 0.00 H new ATOM 193 N CYS A 17 3.462 4.657 4.480 1.00 0.00 N ATOM 194 CA CYS A 17 3.628 5.888 5.311 1.00 0.00 C ATOM 195 C CYS A 17 2.588 5.907 6.442 1.00 0.00 C ATOM 196 O CYS A 17 2.812 5.357 7.503 1.00 0.00 O ATOM 197 CB CYS A 17 3.418 7.060 4.342 1.00 0.00 C ATOM 198 SG CYS A 17 4.997 7.520 3.587 1.00 0.00 S ATOM 0 H CYS A 17 2.974 4.795 3.595 1.00 0.00 H new ATOM 0 HA CYS A 17 4.607 5.939 5.788 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.702 6.781 3.569 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.996 7.913 4.874 1.00 0.00 H new ATOM 203 N SER A 18 1.454 6.529 6.223 1.00 0.00 N ATOM 204 CA SER A 18 0.400 6.579 7.280 1.00 0.00 C ATOM 205 C SER A 18 -0.986 6.451 6.639 1.00 0.00 C ATOM 206 O SER A 18 -1.350 7.224 5.771 1.00 0.00 O ATOM 207 CB SER A 18 0.568 7.947 7.943 1.00 0.00 C ATOM 208 OG SER A 18 1.394 7.814 9.093 1.00 0.00 O ATOM 0 H SER A 18 1.214 7.005 5.353 1.00 0.00 H new ATOM 0 HA SER A 18 0.493 5.768 8.002 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.013 8.652 7.241 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.405 8.349 8.225 1.00 0.00 H new ATOM 0 HG SER A 18 2.046 7.097 8.946 1.00 0.00 H new ATOM 214 N GLY A 19 -1.755 5.476 7.055 1.00 0.00 N ATOM 215 CA GLY A 19 -3.115 5.287 6.466 1.00 0.00 C ATOM 216 C GLY A 19 -2.988 4.809 5.014 1.00 0.00 C ATOM 217 O GLY A 19 -3.777 5.173 4.163 1.00 0.00 O ATOM 0 H GLY A 19 -1.499 4.803 7.777 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.677 4.559 7.051 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.671 6.224 6.503 1.00 0.00 H new ATOM 221 N TYR A 20 -1.996 3.998 4.726 1.00 0.00 N ATOM 222 CA TYR A 20 -1.814 3.496 3.331 1.00 0.00 C ATOM 223 C TYR A 20 -1.647 1.972 3.334 1.00 0.00 C ATOM 224 O TYR A 20 -0.732 1.442 3.937 1.00 0.00 O ATOM 225 CB TYR A 20 -0.529 4.163 2.827 1.00 0.00 C ATOM 226 CG TYR A 20 -0.807 5.585 2.388 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.863 5.859 1.509 1.00 0.00 C ATOM 228 CD2 TYR A 20 -0.001 6.628 2.856 1.00 0.00 C ATOM 229 CE1 TYR A 20 -2.111 7.174 1.100 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.249 7.944 2.448 1.00 0.00 C ATOM 231 CZ TYR A 20 -1.305 8.217 1.569 1.00 0.00 C ATOM 232 OH TYR A 20 -1.550 9.515 1.165 1.00 0.00 O ATOM 0 H TYR A 20 -1.306 3.664 5.399 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.672 3.728 2.700 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.223 4.160 3.616 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.119 3.592 1.994 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.486 5.055 1.147 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.814 6.418 3.533 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.925 7.384 0.422 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.374 8.748 2.811 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.899 10.116 1.584 1.00 0.00 H new ATOM 242 N ASN A 21 -2.514 1.267 2.654 1.00 0.00 N ATOM 243 CA ASN A 21 -2.399 -0.224 2.598 1.00 0.00 C ATOM 244 C ASN A 21 -1.698 -0.631 1.298 1.00 0.00 C ATOM 245 O ASN A 21 -1.186 0.203 0.586 1.00 0.00 O ATOM 246 CB ASN A 21 -3.844 -0.737 2.625 1.00 0.00 C ATOM 247 CG ASN A 21 -3.939 -2.004 3.485 1.00 0.00 C ATOM 248 OD1 ASN A 21 -3.003 -2.778 3.562 1.00 0.00 O ATOM 249 ND2 ASN A 21 -5.043 -2.254 4.136 1.00 0.00 N ATOM 0 H ASN A 21 -3.299 1.659 2.134 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.816 -0.635 3.422 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.504 0.033 3.025 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.181 -0.951 1.611 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.119 -3.096 4.707 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.829 -1.607 4.074 1.00 0.00 H new ATOM 256 N CYS A 22 -1.666 -1.901 0.984 1.00 0.00 N ATOM 257 CA CYS A 22 -0.991 -2.340 -0.277 1.00 0.00 C ATOM 258 C CYS A 22 -1.995 -3.024 -1.209 1.00 0.00 C ATOM 259 O CYS A 22 -2.829 -3.798 -0.775 1.00 0.00 O ATOM 260 CB CYS A 22 0.088 -3.330 0.166 1.00 0.00 C ATOM 261 SG CYS A 22 1.488 -2.422 0.864 1.00 0.00 S ATOM 0 H CYS A 22 -2.075 -2.650 1.542 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.569 -1.499 -0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.318 -4.020 0.906 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.417 -3.930 -0.682 1.00 0.00 H new ATOM 266 N SER A 23 -1.916 -2.750 -2.489 1.00 0.00 N ATOM 267 CA SER A 23 -2.863 -3.391 -3.452 1.00 0.00 C ATOM 268 C SER A 23 -2.336 -4.769 -3.868 1.00 0.00 C ATOM 269 O SER A 23 -1.150 -4.939 -4.077 1.00 0.00 O ATOM 270 CB SER A 23 -2.919 -2.457 -4.662 1.00 0.00 C ATOM 271 OG SER A 23 -4.141 -2.670 -5.358 1.00 0.00 O ATOM 0 H SER A 23 -1.238 -2.112 -2.907 1.00 0.00 H new ATOM 0 HA SER A 23 -3.850 -3.538 -3.013 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.846 -1.418 -4.339 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.072 -2.646 -5.322 1.00 0.00 H new ATOM 0 HG SER A 23 -4.256 -1.973 -6.037 1.00 0.00 H new ATOM 277 N PRO A 24 -3.240 -5.711 -3.975 1.00 0.00 N ATOM 278 CA PRO A 24 -2.860 -7.092 -4.372 1.00 0.00 C ATOM 279 C PRO A 24 -2.442 -7.153 -5.850 1.00 0.00 C ATOM 280 O PRO A 24 -1.691 -8.022 -6.248 1.00 0.00 O ATOM 281 CB PRO A 24 -4.136 -7.898 -4.125 1.00 0.00 C ATOM 282 CG PRO A 24 -5.245 -6.901 -4.213 1.00 0.00 C ATOM 283 CD PRO A 24 -4.685 -5.584 -3.742 1.00 0.00 C ATOM 0 HA PRO A 24 -2.004 -7.471 -3.814 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.255 -8.687 -4.868 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.115 -8.380 -3.148 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.613 -6.821 -5.236 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.089 -7.206 -3.594 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -5.108 -4.748 -4.299 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -4.906 -5.409 -2.689 1.00 0.00 H new ATOM 291 N THR A 25 -2.924 -6.243 -6.665 1.00 0.00 N ATOM 292 CA THR A 25 -2.554 -6.261 -8.116 1.00 0.00 C ATOM 293 C THR A 25 -1.511 -5.183 -8.437 1.00 0.00 C ATOM 294 O THR A 25 -0.637 -5.385 -9.258 1.00 0.00 O ATOM 295 CB THR A 25 -3.861 -5.977 -8.869 1.00 0.00 C ATOM 296 OG1 THR A 25 -4.881 -6.856 -8.408 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.640 -6.189 -10.368 1.00 0.00 C ATOM 0 H THR A 25 -3.556 -5.491 -6.388 1.00 0.00 H new ATOM 0 HA THR A 25 -2.110 -7.215 -8.401 1.00 0.00 H new ATOM 0 HB THR A 25 -4.167 -4.947 -8.688 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.714 -6.671 -8.889 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.567 -5.988 -10.905 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.862 -5.511 -10.721 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.333 -7.219 -10.548 1.00 0.00 H new ATOM 305 N TRP A 26 -1.602 -4.038 -7.810 1.00 0.00 N ATOM 306 CA TRP A 26 -0.621 -2.940 -8.097 1.00 0.00 C ATOM 307 C TRP A 26 0.703 -3.173 -7.353 1.00 0.00 C ATOM 308 O TRP A 26 1.731 -2.643 -7.733 1.00 0.00 O ATOM 309 CB TRP A 26 -1.286 -1.648 -7.609 1.00 0.00 C ATOM 310 CG TRP A 26 -2.652 -1.500 -8.213 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.069 -2.082 -9.362 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.783 -0.728 -7.713 1.00 0.00 C ATOM 313 NE1 TRP A 26 -4.382 -1.722 -9.594 1.00 0.00 N ATOM 314 CE2 TRP A 26 -4.867 -0.887 -8.609 1.00 0.00 C ATOM 315 CE3 TRP A 26 -3.973 0.084 -6.582 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -6.094 -0.262 -8.390 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -5.207 0.715 -6.358 1.00 0.00 C ATOM 318 CH2 TRP A 26 -6.266 0.542 -7.262 1.00 0.00 C ATOM 0 H TRP A 26 -2.311 -3.813 -7.112 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.379 -2.896 -9.159 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.362 -1.659 -6.522 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.669 -0.791 -7.877 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -2.472 -2.723 -9.994 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -4.927 -2.036 -10.397 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -3.164 0.224 -5.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -6.906 -0.399 -9.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -5.342 1.337 -5.485 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -7.213 1.030 -7.085 1.00 0.00 H new ATOM 329 N LYS A 27 0.685 -3.962 -6.301 1.00 0.00 N ATOM 330 CA LYS A 27 1.933 -4.253 -5.519 1.00 0.00 C ATOM 331 C LYS A 27 2.523 -2.987 -4.859 1.00 0.00 C ATOM 332 O LYS A 27 3.627 -3.023 -4.350 1.00 0.00 O ATOM 333 CB LYS A 27 2.926 -4.847 -6.532 1.00 0.00 C ATOM 334 CG LYS A 27 2.915 -6.375 -6.429 1.00 0.00 C ATOM 335 CD LYS A 27 4.001 -6.833 -5.452 1.00 0.00 C ATOM 336 CE LYS A 27 4.866 -7.912 -6.115 1.00 0.00 C ATOM 337 NZ LYS A 27 6.077 -7.193 -6.606 1.00 0.00 N ATOM 0 H LYS A 27 -0.153 -4.423 -5.947 1.00 0.00 H new ATOM 0 HA LYS A 27 1.719 -4.937 -4.698 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.658 -4.539 -7.543 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.929 -4.467 -6.339 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.938 -6.719 -6.090 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.085 -6.817 -7.411 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.620 -5.986 -5.158 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.545 -7.226 -4.543 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.133 -8.694 -5.405 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.334 -8.394 -6.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.395 -7.619 -7.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.846 -6.191 -6.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.835 -7.266 -5.898 1.00 0.00 H new ATOM 351 N TRP A 28 1.806 -1.883 -4.832 1.00 0.00 N ATOM 352 CA TRP A 28 2.364 -0.662 -4.168 1.00 0.00 C ATOM 353 C TRP A 28 1.387 -0.129 -3.110 1.00 0.00 C ATOM 354 O TRP A 28 0.215 -0.462 -3.109 1.00 0.00 O ATOM 355 CB TRP A 28 2.630 0.371 -5.282 1.00 0.00 C ATOM 356 CG TRP A 28 1.373 0.820 -5.968 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.295 1.371 -5.364 1.00 0.00 C ATOM 358 CD2 TRP A 28 1.075 0.804 -7.393 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.648 1.679 -6.327 1.00 0.00 N ATOM 360 CE2 TRP A 28 -0.214 1.348 -7.592 1.00 0.00 C ATOM 361 CE3 TRP A 28 1.791 0.364 -8.520 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -0.773 1.457 -8.866 1.00 0.00 C ATOM 363 CZ3 TRP A 28 1.232 0.471 -9.805 1.00 0.00 C ATOM 364 CH2 TRP A 28 -0.048 1.016 -9.977 1.00 0.00 C ATOM 0 H TRP A 28 0.875 -1.778 -5.234 1.00 0.00 H new ATOM 0 HA TRP A 28 3.291 -0.885 -3.640 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.135 1.237 -4.855 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.307 -0.062 -6.019 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.189 1.542 -4.303 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.555 2.100 -6.125 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.777 -0.059 -8.398 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.759 1.879 -8.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.791 0.132 -10.664 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.474 1.095 -10.966 1.00 0.00 H new ATOM 375 N CYS A 29 1.873 0.674 -2.194 1.00 0.00 N ATOM 376 CA CYS A 29 0.988 1.213 -1.113 1.00 0.00 C ATOM 377 C CYS A 29 -0.080 2.156 -1.681 1.00 0.00 C ATOM 378 O CYS A 29 0.184 2.971 -2.543 1.00 0.00 O ATOM 379 CB CYS A 29 1.912 1.977 -0.161 1.00 0.00 C ATOM 380 SG CYS A 29 2.932 0.807 0.772 1.00 0.00 S ATOM 0 H CYS A 29 2.845 0.980 -2.148 1.00 0.00 H new ATOM 0 HA CYS A 29 0.455 0.406 -0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.548 2.659 -0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.321 2.586 0.524 1.00 0.00 H new ATOM 385 N VAL A 30 -1.283 2.046 -1.180 1.00 0.00 N ATOM 386 CA VAL A 30 -2.404 2.921 -1.643 1.00 0.00 C ATOM 387 C VAL A 30 -3.239 3.349 -0.433 1.00 0.00 C ATOM 388 O VAL A 30 -2.946 2.976 0.684 1.00 0.00 O ATOM 389 CB VAL A 30 -3.246 2.051 -2.588 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.437 1.716 -3.839 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.653 0.752 -1.881 1.00 0.00 C ATOM 0 H VAL A 30 -1.541 1.375 -0.457 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.049 3.822 -2.144 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.143 2.602 -2.871 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.038 1.099 -4.507 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.158 2.638 -4.350 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.536 1.172 -3.555 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.250 0.141 -2.558 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.759 0.202 -1.588 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.240 0.989 -0.994 1.00 0.00 H new ATOM 401 N TYR A 31 -4.279 4.118 -0.638 1.00 0.00 N ATOM 402 CA TYR A 31 -5.122 4.546 0.522 1.00 0.00 C ATOM 403 C TYR A 31 -5.697 3.316 1.231 1.00 0.00 C ATOM 404 O TYR A 31 -6.174 2.392 0.598 1.00 0.00 O ATOM 405 CB TYR A 31 -6.245 5.400 -0.078 1.00 0.00 C ATOM 406 CG TYR A 31 -5.776 6.830 -0.215 1.00 0.00 C ATOM 407 CD1 TYR A 31 -5.641 7.636 0.924 1.00 0.00 C ATOM 408 CD2 TYR A 31 -5.473 7.350 -1.479 1.00 0.00 C ATOM 409 CE1 TYR A 31 -5.204 8.960 0.797 1.00 0.00 C ATOM 410 CE2 TYR A 31 -5.036 8.674 -1.605 1.00 0.00 C ATOM 411 CZ TYR A 31 -4.900 9.479 -0.467 1.00 0.00 C ATOM 412 OH TYR A 31 -4.469 10.785 -0.592 1.00 0.00 O ATOM 0 H TYR A 31 -4.579 4.466 -1.549 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.549 5.105 1.262 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.534 5.006 -1.053 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.129 5.356 0.558 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.874 7.236 1.900 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.576 6.730 -2.357 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.101 9.581 1.675 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.804 9.075 -2.580 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.301 10.985 -1.537 1.00 0.00 H new ATOM 422 N ALA A 32 -5.647 3.293 2.539 1.00 0.00 N ATOM 423 CA ALA A 32 -6.180 2.117 3.290 1.00 0.00 C ATOM 424 C ALA A 32 -7.668 2.312 3.599 1.00 0.00 C ATOM 425 O ALA A 32 -8.040 3.114 4.434 1.00 0.00 O ATOM 426 CB ALA A 32 -5.361 2.063 4.582 1.00 0.00 C ATOM 0 H ALA A 32 -5.260 4.038 3.119 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.097 1.192 2.719 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.695 1.222 5.190 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.306 1.939 4.339 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.498 2.990 5.139 1.00 0.00 H new