USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=8 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 Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -122:sc= 0 (180deg=-0.247) USER MOD Single : A 13 SER OG : rot -52:sc= 0.017 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 53:sc= 0.298 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot -135:sc= 0.228 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 9.106 5.194 4.318 1.00 0.00 N ATOM 11 CA CYS A 2 7.745 4.571 4.344 1.00 0.00 C ATOM 12 C CYS A 2 7.136 4.555 2.936 1.00 0.00 C ATOM 13 O CYS A 2 7.770 4.944 1.971 1.00 0.00 O ATOM 14 CB CYS A 2 6.916 5.449 5.288 1.00 0.00 C ATOM 15 SG CYS A 2 6.680 7.089 4.556 1.00 0.00 S ATOM 0 HA CYS A 2 7.775 3.535 4.682 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.949 4.983 5.477 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.420 5.540 6.250 1.00 0.00 H new ATOM 20 N GLY A 3 5.913 4.101 2.809 1.00 0.00 N ATOM 21 CA GLY A 3 5.261 4.050 1.465 1.00 0.00 C ATOM 22 C GLY A 3 4.346 5.265 1.277 1.00 0.00 C ATOM 23 O GLY A 3 4.600 6.334 1.801 1.00 0.00 O ATOM 0 H GLY A 3 5.338 3.763 3.580 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.021 4.033 0.684 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.683 3.131 1.367 1.00 0.00 H new ATOM 27 N GLY A 4 3.284 5.107 0.523 1.00 0.00 N ATOM 28 CA GLY A 4 2.347 6.247 0.288 1.00 0.00 C ATOM 29 C GLY A 4 1.168 5.778 -0.571 1.00 0.00 C ATOM 30 O GLY A 4 0.362 4.974 -0.142 1.00 0.00 O ATOM 0 H GLY A 4 3.027 4.235 0.060 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.984 6.634 1.240 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.870 7.064 -0.210 1.00 0.00 H new ATOM 34 N LEU A 5 1.064 6.273 -1.782 1.00 0.00 N ATOM 35 CA LEU A 5 -0.063 5.856 -2.676 1.00 0.00 C ATOM 36 C LEU A 5 0.444 4.976 -3.831 1.00 0.00 C ATOM 37 O LEU A 5 -0.327 4.299 -4.483 1.00 0.00 O ATOM 38 CB LEU A 5 -0.649 7.157 -3.220 1.00 0.00 C ATOM 39 CG LEU A 5 -2.174 7.051 -3.248 1.00 0.00 C ATOM 40 CD1 LEU A 5 -2.776 8.176 -2.407 1.00 0.00 C ATOM 41 CD2 LEU A 5 -2.666 7.167 -4.693 1.00 0.00 C ATOM 0 H LEU A 5 1.711 6.948 -2.190 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.802 5.265 -2.136 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.343 7.996 -2.596 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.268 7.350 -4.223 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.482 6.089 -2.838 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.863 8.102 -2.426 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.424 8.090 -1.379 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.471 9.139 -2.816 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.753 7.092 -4.714 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.361 8.129 -5.105 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.235 6.363 -5.290 1.00 0.00 H new ATOM 53 N MET A 6 1.731 4.972 -4.077 1.00 0.00 N ATOM 54 CA MET A 6 2.293 4.128 -5.174 1.00 0.00 C ATOM 55 C MET A 6 3.729 3.713 -4.824 1.00 0.00 C ATOM 56 O MET A 6 4.571 3.554 -5.689 1.00 0.00 O ATOM 57 CB MET A 6 2.268 5.015 -6.422 1.00 0.00 C ATOM 58 CG MET A 6 1.417 4.350 -7.506 1.00 0.00 C ATOM 59 SD MET A 6 0.790 5.615 -8.638 1.00 0.00 S ATOM 60 CE MET A 6 -0.850 4.897 -8.895 1.00 0.00 C ATOM 0 H MET A 6 2.419 5.521 -3.561 1.00 0.00 H new ATOM 0 HA MET A 6 1.724 3.211 -5.329 1.00 0.00 H new ATOM 0 HB2 MET A 6 1.860 5.996 -6.176 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.282 5.174 -6.788 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.012 3.619 -8.053 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.587 3.809 -7.051 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.421 5.528 -9.576 1.00 0.00 H new ATOM 0 HE2 MET A 6 -0.748 3.900 -9.324 1.00 0.00 H new ATOM 0 HE3 MET A 6 -1.371 4.829 -7.940 1.00 0.00 H new ATOM 70 N ALA A 7 4.008 3.533 -3.554 1.00 0.00 N ATOM 71 CA ALA A 7 5.385 3.124 -3.127 1.00 0.00 C ATOM 72 C ALA A 7 5.649 1.667 -3.515 1.00 0.00 C ATOM 73 O ALA A 7 4.957 1.100 -4.335 1.00 0.00 O ATOM 74 CB ALA A 7 5.396 3.294 -1.604 1.00 0.00 C ATOM 0 H ALA A 7 3.339 3.652 -2.793 1.00 0.00 H new ATOM 0 HA ALA A 7 6.162 3.721 -3.605 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.374 3.013 -1.214 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.190 4.334 -1.353 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.632 2.655 -1.161 1.00 0.00 H new ATOM 80 N GLY A 8 6.651 1.059 -2.943 1.00 0.00 N ATOM 81 CA GLY A 8 6.955 -0.358 -3.292 1.00 0.00 C ATOM 82 C GLY A 8 6.446 -1.287 -2.191 1.00 0.00 C ATOM 83 O GLY A 8 6.904 -1.244 -1.064 1.00 0.00 O ATOM 0 H GLY A 8 7.271 1.480 -2.251 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.487 -0.616 -4.242 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.030 -0.487 -3.421 1.00 0.00 H new ATOM 87 N CYS A 9 5.502 -2.131 -2.519 1.00 0.00 N ATOM 88 CA CYS A 9 4.950 -3.079 -1.510 1.00 0.00 C ATOM 89 C CYS A 9 5.353 -4.517 -1.856 1.00 0.00 C ATOM 90 O CYS A 9 4.556 -5.433 -1.766 1.00 0.00 O ATOM 91 CB CYS A 9 3.431 -2.907 -1.595 1.00 0.00 C ATOM 92 SG CYS A 9 2.811 -2.252 -0.030 1.00 0.00 S ATOM 0 H CYS A 9 5.088 -2.203 -3.449 1.00 0.00 H new ATOM 0 HA CYS A 9 5.326 -2.880 -0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.176 -2.231 -2.411 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.958 -3.864 -1.814 1.00 0.00 H new ATOM 97 N ASP A 10 6.589 -4.726 -2.247 1.00 0.00 N ATOM 98 CA ASP A 10 7.044 -6.107 -2.590 1.00 0.00 C ATOM 99 C ASP A 10 7.170 -6.938 -1.308 1.00 0.00 C ATOM 100 O ASP A 10 8.242 -7.091 -0.751 1.00 0.00 O ATOM 101 CB ASP A 10 8.407 -5.930 -3.271 1.00 0.00 C ATOM 102 CG ASP A 10 8.203 -5.404 -4.695 1.00 0.00 C ATOM 103 OD1 ASP A 10 8.026 -6.218 -5.588 1.00 0.00 O ATOM 104 OD2 ASP A 10 8.224 -4.196 -4.868 1.00 0.00 O ATOM 0 H ASP A 10 7.299 -4.000 -2.342 1.00 0.00 H new ATOM 0 HA ASP A 10 6.345 -6.629 -3.243 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.023 -5.235 -2.700 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.939 -6.881 -3.296 1.00 0.00 H new ATOM 109 N GLY A 11 6.066 -7.455 -0.830 1.00 0.00 N ATOM 110 CA GLY A 11 6.082 -8.262 0.423 1.00 0.00 C ATOM 111 C GLY A 11 4.746 -8.076 1.146 1.00 0.00 C ATOM 112 O GLY A 11 4.338 -6.966 1.434 1.00 0.00 O ATOM 0 H GLY A 11 5.147 -7.350 -1.260 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.243 -9.315 0.192 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.905 -7.947 1.064 1.00 0.00 H new ATOM 116 N LYS A 12 4.062 -9.153 1.438 1.00 0.00 N ATOM 117 CA LYS A 12 2.743 -9.046 2.143 1.00 0.00 C ATOM 118 C LYS A 12 2.921 -8.541 3.588 1.00 0.00 C ATOM 119 O LYS A 12 1.958 -8.214 4.255 1.00 0.00 O ATOM 120 CB LYS A 12 2.168 -10.468 2.134 1.00 0.00 C ATOM 121 CG LYS A 12 2.988 -11.371 3.062 1.00 0.00 C ATOM 122 CD LYS A 12 2.839 -12.829 2.620 1.00 0.00 C ATOM 123 CE LYS A 12 4.224 -13.459 2.433 1.00 0.00 C ATOM 124 NZ LYS A 12 4.741 -12.911 1.143 1.00 0.00 N ATOM 0 H LYS A 12 4.358 -10.104 1.219 1.00 0.00 H new ATOM 0 HA LYS A 12 2.082 -8.332 1.651 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.127 -10.450 2.457 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.180 -10.868 1.120 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.038 -11.078 3.037 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.649 -11.256 4.092 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.273 -13.388 3.365 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.277 -12.880 1.687 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.886 -13.205 3.261 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.159 -14.547 2.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.953 -13.695 0.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.022 -12.292 0.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.608 -12.364 1.321 1.00 0.00 H new ATOM 138 N SER A 13 4.140 -8.478 4.075 1.00 0.00 N ATOM 139 CA SER A 13 4.372 -7.998 5.472 1.00 0.00 C ATOM 140 C SER A 13 5.058 -6.622 5.472 1.00 0.00 C ATOM 141 O SER A 13 5.768 -6.275 6.398 1.00 0.00 O ATOM 142 CB SER A 13 5.282 -9.055 6.099 1.00 0.00 C ATOM 143 OG SER A 13 5.167 -8.994 7.516 1.00 0.00 O ATOM 0 H SER A 13 4.983 -8.739 3.563 1.00 0.00 H new ATOM 0 HA SER A 13 3.440 -7.875 6.023 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.005 -10.047 5.743 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.316 -8.885 5.799 1.00 0.00 H new ATOM 0 HG SER A 13 5.312 -8.073 7.817 1.00 0.00 H new ATOM 149 N THR A 14 4.844 -5.832 4.446 1.00 0.00 N ATOM 150 CA THR A 14 5.475 -4.478 4.394 1.00 0.00 C ATOM 151 C THR A 14 4.538 -3.440 5.025 1.00 0.00 C ATOM 152 O THR A 14 3.333 -3.618 5.057 1.00 0.00 O ATOM 153 CB THR A 14 5.699 -4.186 2.902 1.00 0.00 C ATOM 154 OG1 THR A 14 6.585 -3.081 2.763 1.00 0.00 O ATOM 155 CG2 THR A 14 4.366 -3.864 2.220 1.00 0.00 C ATOM 0 H THR A 14 4.260 -6.068 3.644 1.00 0.00 H new ATOM 0 HA THR A 14 6.412 -4.437 4.949 1.00 0.00 H new ATOM 0 HB THR A 14 6.134 -5.066 2.429 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.730 -2.895 1.812 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.538 -3.659 1.163 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.692 -4.715 2.319 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.918 -2.989 2.691 1.00 0.00 H new ATOM 163 N PHE A 15 5.083 -2.361 5.528 1.00 0.00 N ATOM 164 CA PHE A 15 4.226 -1.313 6.160 1.00 0.00 C ATOM 165 C PHE A 15 4.312 -0.002 5.368 1.00 0.00 C ATOM 166 O PHE A 15 5.279 0.257 4.678 1.00 0.00 O ATOM 167 CB PHE A 15 4.790 -1.137 7.573 1.00 0.00 C ATOM 168 CG PHE A 15 4.071 -2.071 8.520 1.00 0.00 C ATOM 169 CD1 PHE A 15 4.297 -3.452 8.453 1.00 0.00 C ATOM 170 CD2 PHE A 15 3.175 -1.555 9.464 1.00 0.00 C ATOM 171 CE1 PHE A 15 3.627 -4.315 9.328 1.00 0.00 C ATOM 172 CE2 PHE A 15 2.505 -2.417 10.340 1.00 0.00 C ATOM 173 CZ PHE A 15 2.731 -3.798 10.271 1.00 0.00 C ATOM 0 H PHE A 15 6.083 -2.161 5.528 1.00 0.00 H new ATOM 0 HA PHE A 15 3.173 -1.596 6.178 1.00 0.00 H new ATOM 0 HB2 PHE A 15 5.859 -1.348 7.579 1.00 0.00 H new ATOM 0 HB3 PHE A 15 4.667 -0.104 7.900 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.989 -3.851 7.726 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.001 -0.490 9.516 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.801 -5.380 9.276 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.815 -2.018 11.068 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.214 -4.464 10.946 1.00 0.00 H new ATOM 183 N CYS A 16 3.296 0.821 5.463 1.00 0.00 N ATOM 184 CA CYS A 16 3.297 2.118 4.718 1.00 0.00 C ATOM 185 C CYS A 16 3.604 3.281 5.671 1.00 0.00 C ATOM 186 O CYS A 16 4.060 3.080 6.782 1.00 0.00 O ATOM 187 CB CYS A 16 1.881 2.243 4.145 1.00 0.00 C ATOM 188 SG CYS A 16 1.452 0.732 3.244 1.00 0.00 S ATOM 0 H CYS A 16 2.463 0.649 6.027 1.00 0.00 H new ATOM 0 HA CYS A 16 4.057 2.147 3.937 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.166 2.413 4.950 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.822 3.104 3.479 1.00 0.00 H new ATOM 193 N CYS A 17 3.358 4.498 5.243 1.00 0.00 N ATOM 194 CA CYS A 17 3.638 5.674 6.125 1.00 0.00 C ATOM 195 C CYS A 17 2.507 5.855 7.145 1.00 0.00 C ATOM 196 O CYS A 17 2.687 5.622 8.326 1.00 0.00 O ATOM 197 CB CYS A 17 3.723 6.879 5.179 1.00 0.00 C ATOM 198 SG CYS A 17 5.158 7.892 5.617 1.00 0.00 S ATOM 0 H CYS A 17 2.977 4.726 4.325 1.00 0.00 H new ATOM 0 HA CYS A 17 4.557 5.550 6.697 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.806 6.539 4.147 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.811 7.473 5.247 1.00 0.00 H new ATOM 203 N SER A 18 1.348 6.266 6.698 1.00 0.00 N ATOM 204 CA SER A 18 0.200 6.464 7.636 1.00 0.00 C ATOM 205 C SER A 18 -1.112 6.602 6.852 1.00 0.00 C ATOM 206 O SER A 18 -1.240 7.446 5.984 1.00 0.00 O ATOM 207 CB SER A 18 0.516 7.762 8.384 1.00 0.00 C ATOM 208 OG SER A 18 0.895 7.452 9.718 1.00 0.00 O ATOM 0 H SER A 18 1.146 6.474 5.720 1.00 0.00 H new ATOM 0 HA SER A 18 0.075 5.621 8.316 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.320 8.300 7.881 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.355 8.417 8.384 1.00 0.00 H new ATOM 0 HG SER A 18 1.614 6.786 9.707 1.00 0.00 H new ATOM 214 N GLY A 19 -2.084 5.776 7.152 1.00 0.00 N ATOM 215 CA GLY A 19 -3.391 5.849 6.430 1.00 0.00 C ATOM 216 C GLY A 19 -3.245 5.280 5.014 1.00 0.00 C ATOM 217 O GLY A 19 -3.930 5.700 4.101 1.00 0.00 O ATOM 0 H GLY A 19 -2.028 5.052 7.868 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.149 5.290 6.978 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.731 6.884 6.381 1.00 0.00 H new ATOM 221 N TYR A 20 -2.363 4.327 4.823 1.00 0.00 N ATOM 222 CA TYR A 20 -2.182 3.735 3.464 1.00 0.00 C ATOM 223 C TYR A 20 -2.237 2.207 3.534 1.00 0.00 C ATOM 224 O TYR A 20 -1.588 1.588 4.358 1.00 0.00 O ATOM 225 CB TYR A 20 -0.799 4.196 2.992 1.00 0.00 C ATOM 226 CG TYR A 20 -0.812 5.684 2.722 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.818 6.247 1.925 1.00 0.00 C ATOM 228 CD2 TYR A 20 0.184 6.501 3.270 1.00 0.00 C ATOM 229 CE1 TYR A 20 -1.827 7.625 1.678 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.174 7.879 3.022 1.00 0.00 C ATOM 231 CZ TYR A 20 -0.831 8.441 2.226 1.00 0.00 C ATOM 232 OH TYR A 20 -0.838 9.799 1.981 1.00 0.00 O ATOM 0 H TYR A 20 -1.763 3.936 5.549 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.969 4.053 2.780 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.051 3.962 3.750 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.516 3.657 2.088 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.587 5.618 1.501 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.960 6.068 3.884 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.603 8.058 1.064 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.942 8.509 3.445 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.078 10.218 2.437 1.00 0.00 H new ATOM 242 N ASN A 21 -2.999 1.596 2.664 1.00 0.00 N ATOM 243 CA ASN A 21 -3.096 0.108 2.659 1.00 0.00 C ATOM 244 C ASN A 21 -2.159 -0.471 1.596 1.00 0.00 C ATOM 245 O ASN A 21 -2.029 0.067 0.516 1.00 0.00 O ATOM 246 CB ASN A 21 -4.559 -0.197 2.320 1.00 0.00 C ATOM 247 CG ASN A 21 -4.752 -1.710 2.193 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.878 -2.403 3.182 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.778 -2.256 1.006 1.00 0.00 N ATOM 0 H ASN A 21 -3.560 2.067 1.954 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.806 -0.332 3.613 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.213 0.199 3.097 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.837 0.295 1.388 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.904 -3.264 0.911 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.672 -1.674 0.175 1.00 0.00 H new ATOM 256 N CYS A 22 -1.504 -1.560 1.900 1.00 0.00 N ATOM 257 CA CYS A 22 -0.563 -2.170 0.915 1.00 0.00 C ATOM 258 C CYS A 22 -1.293 -3.163 0.003 1.00 0.00 C ATOM 259 O CYS A 22 -2.042 -4.007 0.457 1.00 0.00 O ATOM 260 CB CYS A 22 0.482 -2.888 1.770 1.00 0.00 C ATOM 261 SG CYS A 22 1.659 -3.741 0.696 1.00 0.00 S ATOM 0 H CYS A 22 -1.580 -2.054 2.789 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.117 -1.424 0.257 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.005 -2.171 2.402 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.005 -3.603 2.434 1.00 0.00 H new ATOM 266 N SER A 23 -1.068 -3.063 -1.286 1.00 0.00 N ATOM 267 CA SER A 23 -1.731 -3.994 -2.248 1.00 0.00 C ATOM 268 C SER A 23 -0.706 -5.001 -2.790 1.00 0.00 C ATOM 269 O SER A 23 0.275 -4.613 -3.395 1.00 0.00 O ATOM 270 CB SER A 23 -2.245 -3.097 -3.377 1.00 0.00 C ATOM 271 OG SER A 23 -3.650 -2.928 -3.246 1.00 0.00 O ATOM 0 H SER A 23 -0.450 -2.372 -1.713 1.00 0.00 H new ATOM 0 HA SER A 23 -2.534 -4.567 -1.785 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.747 -2.128 -3.342 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.010 -3.541 -4.344 1.00 0.00 H new ATOM 0 HG SER A 23 -4.076 -3.039 -4.122 1.00 0.00 H new ATOM 277 N PRO A 24 -0.965 -6.266 -2.553 1.00 0.00 N ATOM 278 CA PRO A 24 -0.046 -7.338 -3.025 1.00 0.00 C ATOM 279 C PRO A 24 -0.149 -7.519 -4.548 1.00 0.00 C ATOM 280 O PRO A 24 0.813 -7.876 -5.202 1.00 0.00 O ATOM 281 CB PRO A 24 -0.540 -8.583 -2.293 1.00 0.00 C ATOM 282 CG PRO A 24 -1.978 -8.309 -1.986 1.00 0.00 C ATOM 283 CD PRO A 24 -2.122 -6.816 -1.831 1.00 0.00 C ATOM 0 HA PRO A 24 1.002 -7.116 -2.823 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -0.432 -9.473 -2.912 1.00 0.00 H new ATOM 0 HB3 PRO A 24 0.032 -8.757 -1.381 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -2.620 -8.677 -2.787 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -2.282 -8.822 -1.073 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -3.061 -6.460 -2.254 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -2.113 -6.522 -0.782 1.00 0.00 H new ATOM 291 N THR A 25 -1.307 -7.273 -5.111 1.00 0.00 N ATOM 292 CA THR A 25 -1.481 -7.427 -6.591 1.00 0.00 C ATOM 293 C THR A 25 -0.903 -6.212 -7.334 1.00 0.00 C ATOM 294 O THR A 25 -0.476 -6.319 -8.466 1.00 0.00 O ATOM 295 CB THR A 25 -2.997 -7.511 -6.812 1.00 0.00 C ATOM 296 OG1 THR A 25 -3.516 -8.635 -6.115 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.298 -7.652 -8.307 1.00 0.00 C ATOM 0 H THR A 25 -2.142 -6.971 -4.609 1.00 0.00 H new ATOM 0 HA THR A 25 -0.961 -8.307 -6.969 1.00 0.00 H new ATOM 0 HB THR A 25 -3.465 -6.601 -6.437 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.485 -8.688 -6.255 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.376 -7.711 -8.457 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.904 -6.787 -8.841 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.828 -8.558 -8.689 1.00 0.00 H new ATOM 305 N TRP A 26 -0.899 -5.063 -6.708 1.00 0.00 N ATOM 306 CA TRP A 26 -0.363 -3.837 -7.382 1.00 0.00 C ATOM 307 C TRP A 26 1.099 -3.576 -6.976 1.00 0.00 C ATOM 308 O TRP A 26 1.782 -2.781 -7.591 1.00 0.00 O ATOM 309 CB TRP A 26 -1.270 -2.696 -6.911 1.00 0.00 C ATOM 310 CG TRP A 26 -2.696 -3.010 -7.261 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.561 -3.688 -6.468 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.432 -2.679 -8.475 1.00 0.00 C ATOM 313 NE1 TRP A 26 -4.776 -3.791 -7.117 1.00 0.00 N ATOM 314 CE2 TRP A 26 -4.748 -3.183 -8.355 1.00 0.00 C ATOM 315 CE3 TRP A 26 -3.090 -1.995 -9.655 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -5.691 -3.018 -9.372 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -4.036 -1.826 -10.679 1.00 0.00 C ATOM 318 CH2 TRP A 26 -5.334 -2.334 -10.537 1.00 0.00 C ATOM 0 H TRP A 26 -1.243 -4.919 -5.759 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.363 -3.939 -8.467 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.171 -2.560 -5.834 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.967 -1.760 -7.380 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.337 -4.083 -5.488 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -5.594 -4.260 -6.728 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.093 -1.597 -9.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -6.689 -3.416 -9.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -3.761 -1.301 -11.582 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -6.058 -2.197 -11.327 1.00 0.00 H new ATOM 329 N LYS A 27 1.582 -4.246 -5.954 1.00 0.00 N ATOM 330 CA LYS A 27 3.000 -4.061 -5.498 1.00 0.00 C ATOM 331 C LYS A 27 3.259 -2.632 -4.983 1.00 0.00 C ATOM 332 O LYS A 27 4.379 -2.157 -5.009 1.00 0.00 O ATOM 333 CB LYS A 27 3.876 -4.375 -6.719 1.00 0.00 C ATOM 334 CG LYS A 27 4.882 -5.474 -6.358 1.00 0.00 C ATOM 335 CD LYS A 27 4.154 -6.816 -6.225 1.00 0.00 C ATOM 336 CE LYS A 27 4.958 -7.744 -5.311 1.00 0.00 C ATOM 337 NZ LYS A 27 4.280 -9.068 -5.412 1.00 0.00 N ATOM 0 H LYS A 27 1.047 -4.922 -5.409 1.00 0.00 H new ATOM 0 HA LYS A 27 3.226 -4.719 -4.659 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.253 -4.697 -7.553 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.403 -3.477 -7.043 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.653 -5.542 -7.126 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.385 -5.228 -5.423 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.155 -6.661 -5.816 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.029 -7.273 -7.207 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.998 -7.808 -5.630 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.962 -7.380 -4.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.775 -9.758 -4.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.294 -8.978 -5.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.298 -9.393 -6.400 1.00 0.00 H new ATOM 351 N TRP A 28 2.250 -1.960 -4.478 1.00 0.00 N ATOM 352 CA TRP A 28 2.462 -0.586 -3.916 1.00 0.00 C ATOM 353 C TRP A 28 1.338 -0.249 -2.925 1.00 0.00 C ATOM 354 O TRP A 28 0.227 -0.735 -3.043 1.00 0.00 O ATOM 355 CB TRP A 28 2.497 0.398 -5.108 1.00 0.00 C ATOM 356 CG TRP A 28 1.171 0.533 -5.800 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.009 0.920 -5.223 1.00 0.00 C ATOM 358 CD2 TRP A 28 0.879 0.344 -7.213 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.982 0.947 -6.190 1.00 0.00 N ATOM 360 CE2 TRP A 28 -0.492 0.601 -7.432 1.00 0.00 C ATOM 361 CE3 TRP A 28 1.666 -0.036 -8.312 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -1.064 0.489 -8.699 1.00 0.00 C ATOM 363 CZ3 TRP A 28 1.097 -0.150 -9.590 1.00 0.00 C ATOM 364 CH2 TRP A 28 -0.266 0.111 -9.783 1.00 0.00 C ATOM 0 H TRP A 28 1.290 -2.303 -4.431 1.00 0.00 H new ATOM 0 HA TRP A 28 3.400 -0.519 -3.364 1.00 0.00 H new ATOM 0 HB2 TRP A 28 2.816 1.378 -4.753 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.243 0.061 -5.828 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.123 1.167 -4.180 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.955 1.193 -6.006 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.717 -0.242 -8.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.115 0.693 -8.842 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.713 -0.440 -10.429 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.700 0.020 -10.768 1.00 0.00 H new ATOM 375 N CYS A 29 1.622 0.564 -1.938 1.00 0.00 N ATOM 376 CA CYS A 29 0.571 0.923 -0.934 1.00 0.00 C ATOM 377 C CYS A 29 -0.317 2.044 -1.478 1.00 0.00 C ATOM 378 O CYS A 29 0.134 2.901 -2.204 1.00 0.00 O ATOM 379 CB CYS A 29 1.341 1.395 0.303 1.00 0.00 C ATOM 380 SG CYS A 29 0.256 1.368 1.747 1.00 0.00 S ATOM 0 H CYS A 29 2.534 0.994 -1.783 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.084 0.083 -0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.204 0.751 0.473 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.723 2.403 0.142 1.00 0.00 H new ATOM 385 N VAL A 30 -1.575 2.037 -1.123 1.00 0.00 N ATOM 386 CA VAL A 30 -2.513 3.100 -1.603 1.00 0.00 C ATOM 387 C VAL A 30 -3.278 3.679 -0.413 1.00 0.00 C ATOM 388 O VAL A 30 -2.937 3.432 0.724 1.00 0.00 O ATOM 389 CB VAL A 30 -3.479 2.397 -2.574 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.698 1.821 -3.756 1.00 0.00 C ATOM 391 CG2 VAL A 30 -4.220 1.263 -1.853 1.00 0.00 C ATOM 0 H VAL A 30 -1.998 1.335 -0.516 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.990 3.922 -2.092 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.204 3.126 -2.936 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.387 1.325 -4.440 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.184 2.627 -4.280 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.966 1.100 -3.392 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.901 0.773 -2.549 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.498 0.537 -1.479 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.788 1.673 -1.018 1.00 0.00 H new ATOM 401 N TYR A 31 -4.312 4.439 -0.663 1.00 0.00 N ATOM 402 CA TYR A 31 -5.101 5.019 0.466 1.00 0.00 C ATOM 403 C TYR A 31 -5.808 3.897 1.239 1.00 0.00 C ATOM 404 O TYR A 31 -6.129 2.861 0.688 1.00 0.00 O ATOM 405 CB TYR A 31 -6.124 5.949 -0.193 1.00 0.00 C ATOM 406 CG TYR A 31 -6.519 7.036 0.779 1.00 0.00 C ATOM 407 CD1 TYR A 31 -7.541 6.807 1.707 1.00 0.00 C ATOM 408 CD2 TYR A 31 -5.864 8.274 0.752 1.00 0.00 C ATOM 409 CE1 TYR A 31 -7.908 7.813 2.607 1.00 0.00 C ATOM 410 CE2 TYR A 31 -6.231 9.280 1.652 1.00 0.00 C ATOM 411 CZ TYR A 31 -7.254 9.050 2.580 1.00 0.00 C ATOM 412 OH TYR A 31 -7.618 10.041 3.467 1.00 0.00 O ATOM 0 H TYR A 31 -4.644 4.683 -1.596 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.473 5.554 1.179 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.701 6.390 -1.096 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.004 5.382 -0.497 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.047 5.853 1.728 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.075 8.452 0.036 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -8.697 7.635 3.323 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.725 10.234 1.631 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.065 10.835 3.315 1.00 0.00 H new ATOM 422 N ALA A 32 -6.047 4.093 2.512 1.00 0.00 N ATOM 423 CA ALA A 32 -6.728 3.033 3.317 1.00 0.00 C ATOM 424 C ALA A 32 -8.248 3.218 3.262 1.00 0.00 C ATOM 425 O ALA A 32 -8.772 4.244 3.655 1.00 0.00 O ATOM 426 CB ALA A 32 -6.214 3.222 4.746 1.00 0.00 C ATOM 0 H ALA A 32 -5.801 4.938 3.027 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.517 2.032 2.940 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.671 2.478 5.398 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.131 3.103 4.762 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.474 4.221 5.097 1.00 0.00 H new