USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 191 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 24 CYS SG : rot 168:sc= -22.9! USER MOD Set 1.2: A 28 CYS SG : rot 97:sc= -0.258 USER MOD Set 1.3: A 36 CYS SG : rot -176:sc= -22! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -5.98 K(o=-6,f=-11!) USER MOD Single : A 35 TYR OH : rot -10:sc= -0.243 USER MOD ----------------------------------------------------------------- ATOM 124 N ASP A 10 -0.491 -9.452 -3.099 1.00 71.02 N ATOM 125 CA ASP A 10 0.454 -10.451 -2.614 1.00 73.44 C ATOM 126 C ASP A 10 0.297 -10.664 -1.112 1.00 12.31 C ATOM 127 O ASP A 10 1.021 -10.070 -0.311 1.00 72.33 O ATOM 128 CB ASP A 10 1.888 -10.027 -2.935 1.00 54.40 C ATOM 129 CG ASP A 10 2.916 -10.978 -2.356 1.00 4.20 C ATOM 130 OD1 ASP A 10 3.283 -11.949 -3.050 1.00 24.43 O ATOM 131 OD2 ASP A 10 3.355 -10.750 -1.209 1.00 62.04 O ATOM 0 HA ASP A 10 0.240 -11.392 -3.120 1.00 73.44 H new ATOM 0 HB2 ASP A 10 2.015 -9.974 -4.016 1.00 54.40 H new ATOM 0 HB3 ASP A 10 2.064 -9.025 -2.544 1.00 54.40 H new ATOM 136 N LEU A 11 -0.653 -11.512 -0.736 1.00 34.43 N ATOM 137 CA LEU A 11 -0.907 -11.803 0.671 1.00 4.34 C ATOM 138 C LEU A 11 -0.968 -13.307 0.915 1.00 65.34 C ATOM 139 O LEU A 11 0.027 -13.926 1.291 1.00 72.41 O ATOM 140 CB LEU A 11 -2.215 -11.149 1.120 1.00 4.31 C ATOM 141 CG LEU A 11 -2.715 -11.534 2.513 1.00 63.34 C ATOM 142 CD1 LEU A 11 -2.700 -10.328 3.438 1.00 11.31 C ATOM 143 CD2 LEU A 11 -4.113 -12.130 2.431 1.00 2.43 C ATOM 0 H LEU A 11 -1.261 -12.011 -1.386 1.00 34.43 H new ATOM 0 HA LEU A 11 -0.083 -11.392 1.255 1.00 4.34 H new ATOM 0 HB2 LEU A 11 -2.086 -10.067 1.088 1.00 4.31 H new ATOM 0 HB3 LEU A 11 -2.990 -11.399 0.396 1.00 4.31 H new ATOM 0 HG LEU A 11 -2.044 -12.288 2.924 1.00 63.34 H new ATOM 0 HD11 LEU A 11 -3.059 -10.622 4.424 1.00 11.31 H new ATOM 0 HD12 LEU A 11 -1.683 -9.946 3.521 1.00 11.31 H new ATOM 0 HD13 LEU A 11 -3.348 -9.551 3.033 1.00 11.31 H new ATOM 0 HD21 LEU A 11 -4.453 -12.398 3.431 1.00 2.43 H new ATOM 0 HD22 LEU A 11 -4.796 -11.398 2.000 1.00 2.43 H new ATOM 0 HD23 LEU A 11 -4.092 -13.021 1.804 1.00 2.43 H new ATOM 155 N GLY A 12 -2.142 -13.890 0.695 1.00 72.33 N ATOM 156 CA GLY A 12 -2.311 -15.318 0.893 1.00 4.00 C ATOM 157 C GLY A 12 -2.041 -16.114 -0.368 1.00 62.32 C ATOM 158 O GLY A 12 -0.975 -15.993 -0.973 1.00 40.31 O ATOM 0 H GLY A 12 -2.980 -13.399 0.383 1.00 72.33 H new ATOM 0 HA2 GLY A 12 -1.639 -15.654 1.682 1.00 4.00 H new ATOM 0 HA3 GLY A 12 -3.327 -15.517 1.234 1.00 4.00 H new ATOM 162 N THR A 13 -3.008 -16.934 -0.767 1.00 33.52 N ATOM 163 CA THR A 13 -2.869 -17.756 -1.962 1.00 73.33 C ATOM 164 C THR A 13 -2.549 -16.901 -3.183 1.00 62.41 C ATOM 165 O THR A 13 -1.888 -17.357 -4.117 1.00 25.41 O ATOM 166 CB THR A 13 -4.150 -18.567 -2.239 1.00 43.40 C ATOM 167 OG1 THR A 13 -5.225 -17.683 -2.577 1.00 20.42 O ATOM 168 CG2 THR A 13 -4.534 -19.402 -1.027 1.00 12.41 C ATOM 0 H THR A 13 -3.897 -17.046 -0.279 1.00 33.52 H new ATOM 0 HA THR A 13 -2.045 -18.445 -1.777 1.00 73.33 H new ATOM 0 HB THR A 13 -3.956 -19.238 -3.075 1.00 43.40 H new ATOM 0 HG1 THR A 13 -6.035 -18.206 -2.753 1.00 20.42 H new ATOM 0 HG21 THR A 13 -5.441 -19.966 -1.246 1.00 12.41 H new ATOM 0 HG22 THR A 13 -3.725 -20.093 -0.790 1.00 12.41 H new ATOM 0 HG23 THR A 13 -4.711 -18.746 -0.175 1.00 12.41 H new ATOM 176 N LEU A 14 -3.020 -15.660 -3.170 1.00 54.40 N ATOM 177 CA LEU A 14 -2.783 -14.739 -4.277 1.00 31.41 C ATOM 178 C LEU A 14 -1.314 -14.335 -4.344 1.00 22.43 C ATOM 179 O LEU A 14 -0.843 -13.832 -5.365 1.00 21.14 O ATOM 180 CB LEU A 14 -3.660 -13.495 -4.128 1.00 42.21 C ATOM 181 CG LEU A 14 -3.473 -12.411 -5.190 1.00 64.15 C ATOM 182 CD1 LEU A 14 -2.299 -11.512 -4.835 1.00 2.12 C ATOM 183 CD2 LEU A 14 -3.270 -13.038 -6.562 1.00 60.21 C ATOM 0 H LEU A 14 -3.569 -15.267 -2.405 1.00 54.40 H new ATOM 0 HA LEU A 14 -3.043 -15.250 -5.204 1.00 31.41 H new ATOM 0 HB2 LEU A 14 -4.704 -13.808 -4.137 1.00 42.21 H new ATOM 0 HB3 LEU A 14 -3.468 -13.054 -3.150 1.00 42.21 H new ATOM 0 HG LEU A 14 -4.375 -11.801 -5.221 1.00 64.15 H new ATOM 0 HD11 LEU A 14 -2.182 -10.747 -5.602 1.00 2.12 H new ATOM 0 HD12 LEU A 14 -2.484 -11.035 -3.872 1.00 2.12 H new ATOM 0 HD13 LEU A 14 -1.389 -12.109 -4.775 1.00 2.12 H new ATOM 0 HD21 LEU A 14 -3.139 -12.252 -7.305 1.00 60.21 H new ATOM 0 HD22 LEU A 14 -2.384 -13.673 -6.545 1.00 60.21 H new ATOM 0 HD23 LEU A 14 -4.142 -13.639 -6.820 1.00 60.21 H new ATOM 195 N LEU A 15 -0.593 -14.561 -3.250 1.00 55.25 N ATOM 196 CA LEU A 15 0.824 -14.222 -3.185 1.00 61.51 C ATOM 197 C LEU A 15 1.542 -14.635 -4.466 1.00 40.21 C ATOM 198 O LEU A 15 2.477 -13.967 -4.909 1.00 31.12 O ATOM 199 CB LEU A 15 1.476 -14.903 -1.980 1.00 51.10 C ATOM 200 CG LEU A 15 2.964 -14.619 -1.772 1.00 51.34 C ATOM 201 CD1 LEU A 15 3.162 -13.590 -0.670 1.00 42.22 C ATOM 202 CD2 LEU A 15 3.712 -15.903 -1.446 1.00 72.33 C ATOM 0 H LEU A 15 -0.967 -14.977 -2.397 1.00 55.25 H new ATOM 0 HA LEU A 15 0.909 -13.141 -3.075 1.00 61.51 H new ATOM 0 HB2 LEU A 15 0.939 -14.598 -1.082 1.00 51.10 H new ATOM 0 HB3 LEU A 15 1.343 -15.980 -2.081 1.00 51.10 H new ATOM 0 HG LEU A 15 3.369 -14.212 -2.698 1.00 51.34 H new ATOM 0 HD11 LEU A 15 4.227 -13.401 -0.536 1.00 42.22 H new ATOM 0 HD12 LEU A 15 2.660 -12.662 -0.944 1.00 42.22 H new ATOM 0 HD13 LEU A 15 2.741 -13.969 0.261 1.00 42.22 H new ATOM 0 HD21 LEU A 15 4.769 -15.681 -1.301 1.00 72.33 H new ATOM 0 HD22 LEU A 15 3.305 -16.340 -0.534 1.00 72.33 H new ATOM 0 HD23 LEU A 15 3.599 -16.609 -2.269 1.00 72.33 H new ATOM 214 N PHE A 16 1.097 -15.738 -5.059 1.00 23.14 N ATOM 215 CA PHE A 16 1.696 -16.239 -6.290 1.00 64.11 C ATOM 216 C PHE A 16 0.765 -17.229 -6.984 1.00 43.25 C ATOM 217 O PHE A 16 -0.326 -17.519 -6.494 1.00 61.52 O ATOM 218 CB PHE A 16 3.040 -16.908 -5.993 1.00 41.23 C ATOM 219 CG PHE A 16 4.151 -15.931 -5.730 1.00 35.32 C ATOM 220 CD1 PHE A 16 4.510 -14.996 -6.687 1.00 63.41 C ATOM 221 CD2 PHE A 16 4.834 -15.948 -4.525 1.00 0.22 C ATOM 222 CE1 PHE A 16 5.532 -14.097 -6.447 1.00 62.34 C ATOM 223 CE2 PHE A 16 5.857 -15.051 -4.279 1.00 54.32 C ATOM 224 CZ PHE A 16 6.205 -14.124 -5.242 1.00 3.44 C ATOM 0 H PHE A 16 0.323 -16.302 -4.707 1.00 23.14 H new ATOM 0 HA PHE A 16 1.859 -15.392 -6.956 1.00 64.11 H new ATOM 0 HB2 PHE A 16 2.928 -17.561 -5.127 1.00 41.23 H new ATOM 0 HB3 PHE A 16 3.316 -17.541 -6.836 1.00 41.23 H new ATOM 0 HD1 PHE A 16 3.986 -14.969 -7.631 1.00 63.41 H new ATOM 0 HD2 PHE A 16 4.564 -16.670 -3.769 1.00 0.22 H new ATOM 0 HE1 PHE A 16 5.804 -13.374 -7.202 1.00 62.34 H new ATOM 0 HE2 PHE A 16 6.383 -15.075 -3.336 1.00 54.32 H new ATOM 0 HZ PHE A 16 7.003 -13.421 -5.052 1.00 3.44 H new ATOM 234 N ARG A 17 1.205 -17.742 -8.129 1.00 34.21 N ATOM 235 CA ARG A 17 0.411 -18.698 -8.892 1.00 52.41 C ATOM 236 C ARG A 17 -1.038 -18.232 -9.006 1.00 61.34 C ATOM 237 O ARG A 17 -1.956 -19.046 -9.111 1.00 33.02 O ATOM 238 CB ARG A 17 0.464 -20.078 -8.235 1.00 0.25 C ATOM 239 CG ARG A 17 -0.149 -21.180 -9.082 1.00 71.42 C ATOM 240 CD ARG A 17 -1.130 -22.021 -8.279 1.00 3.50 C ATOM 241 NE ARG A 17 -1.344 -23.335 -8.879 1.00 53.41 N ATOM 242 CZ ARG A 17 -1.802 -24.384 -8.206 1.00 33.12 C ATOM 243 NH1 ARG A 17 -2.093 -24.274 -6.917 1.00 3.31 N ATOM 244 NH2 ARG A 17 -1.971 -25.547 -8.822 1.00 51.01 N ATOM 0 H ARG A 17 2.106 -17.512 -8.548 1.00 34.21 H new ATOM 0 HA ARG A 17 0.834 -18.765 -9.895 1.00 52.41 H new ATOM 0 HB2 ARG A 17 1.503 -20.330 -8.023 1.00 0.25 H new ATOM 0 HB3 ARG A 17 -0.056 -20.035 -7.278 1.00 0.25 H new ATOM 0 HG2 ARG A 17 -0.661 -20.740 -9.938 1.00 71.42 H new ATOM 0 HG3 ARG A 17 0.641 -21.819 -9.477 1.00 71.42 H new ATOM 0 HD2 ARG A 17 -0.755 -22.143 -7.263 1.00 3.50 H new ATOM 0 HD3 ARG A 17 -2.083 -21.496 -8.206 1.00 3.50 H new ATOM 0 HE ARG A 17 -1.130 -23.453 -9.869 1.00 53.41 H new ATOM 0 HH11 ARG A 17 -1.965 -23.382 -6.440 1.00 3.31 H new ATOM 0 HH12 ARG A 17 -2.445 -25.082 -6.403 1.00 3.31 H new ATOM 0 HH21 ARG A 17 -1.749 -25.636 -9.814 1.00 51.01 H new ATOM 0 HH22 ARG A 17 -2.323 -26.352 -8.304 1.00 51.01 H new ATOM 258 N CYS A 18 -1.235 -16.918 -8.985 1.00 73.43 N ATOM 259 CA CYS A 18 -2.571 -16.344 -9.085 1.00 54.33 C ATOM 260 C CYS A 18 -3.558 -17.357 -9.659 1.00 1.14 C ATOM 261 O CYS A 18 -3.375 -17.858 -10.768 1.00 44.22 O ATOM 262 CB CYS A 18 -2.545 -15.089 -9.961 1.00 34.23 C ATOM 263 SG CYS A 18 -1.831 -15.352 -11.616 1.00 2.04 S ATOM 0 H CYS A 18 -0.486 -16.231 -8.900 1.00 73.43 H new ATOM 0 HA CYS A 18 -2.898 -16.073 -8.081 1.00 54.33 H new ATOM 0 HB2 CYS A 18 -3.563 -14.715 -10.071 1.00 34.23 H new ATOM 0 HB3 CYS A 18 -1.974 -14.314 -9.450 1.00 34.23 H new ATOM 268 N ARG A 19 -4.604 -17.654 -8.894 1.00 50.55 N ATOM 269 CA ARG A 19 -5.619 -18.607 -9.325 1.00 70.24 C ATOM 270 C ARG A 19 -6.482 -18.018 -10.437 1.00 42.43 C ATOM 271 O ARG A 19 -7.169 -18.745 -11.155 1.00 0.41 O ATOM 272 CB ARG A 19 -6.500 -19.015 -8.143 1.00 73.45 C ATOM 273 CG ARG A 19 -6.026 -18.462 -6.810 1.00 4.40 C ATOM 274 CD ARG A 19 -4.678 -19.043 -6.413 1.00 61.42 C ATOM 275 NE ARG A 19 -4.334 -20.220 -7.207 1.00 53.14 N ATOM 276 CZ ARG A 19 -4.716 -21.454 -6.896 1.00 42.32 C ATOM 277 NH1 ARG A 19 -5.450 -21.671 -5.814 1.00 2.04 N ATOM 278 NH2 ARG A 19 -4.363 -22.473 -7.669 1.00 34.21 N ATOM 0 H ARG A 19 -4.770 -17.248 -7.973 1.00 50.55 H new ATOM 0 HA ARG A 19 -5.111 -19.490 -9.713 1.00 70.24 H new ATOM 0 HB2 ARG A 19 -7.519 -18.675 -8.326 1.00 73.45 H new ATOM 0 HB3 ARG A 19 -6.533 -20.103 -8.084 1.00 73.45 H new ATOM 0 HG2 ARG A 19 -5.952 -17.376 -6.871 1.00 4.40 H new ATOM 0 HG3 ARG A 19 -6.762 -18.688 -6.039 1.00 4.40 H new ATOM 0 HD2 ARG A 19 -3.906 -18.284 -6.537 1.00 61.42 H new ATOM 0 HD3 ARG A 19 -4.696 -19.311 -5.357 1.00 61.42 H new ATOM 0 HE ARG A 19 -3.770 -20.087 -8.046 1.00 53.14 H new ATOM 0 HH11 ARG A 19 -5.723 -20.890 -5.218 1.00 2.04 H new ATOM 0 HH12 ARG A 19 -5.742 -22.619 -5.578 1.00 2.04 H new ATOM 0 HH21 ARG A 19 -3.798 -22.309 -8.502 1.00 34.21 H new ATOM 0 HH22 ARG A 19 -4.656 -23.420 -7.430 1.00 34.21 H new ATOM 292 N ARG A 20 -6.441 -16.696 -10.573 1.00 71.22 N ATOM 293 CA ARG A 20 -7.220 -16.009 -11.596 1.00 12.00 C ATOM 294 C ARG A 20 -7.330 -14.519 -11.286 1.00 13.01 C ATOM 295 O ARG A 20 -7.218 -14.105 -10.132 1.00 2.10 O ATOM 296 CB ARG A 20 -8.617 -16.623 -11.702 1.00 32.41 C ATOM 297 CG ARG A 20 -9.535 -15.887 -12.664 1.00 61.44 C ATOM 298 CD ARG A 20 -10.513 -16.837 -13.338 1.00 21.31 C ATOM 299 NE ARG A 20 -11.900 -16.521 -13.006 1.00 44.25 N ATOM 300 CZ ARG A 20 -12.939 -16.939 -13.719 1.00 75.42 C ATOM 301 NH1 ARG A 20 -12.750 -17.688 -14.797 1.00 54.21 N ATOM 302 NH2 ARG A 20 -14.172 -16.610 -13.354 1.00 3.24 N ATOM 0 H ARG A 20 -5.877 -16.080 -9.988 1.00 71.22 H new ATOM 0 HA ARG A 20 -6.705 -16.128 -12.550 1.00 12.00 H new ATOM 0 HB2 ARG A 20 -8.525 -17.661 -12.023 1.00 32.41 H new ATOM 0 HB3 ARG A 20 -9.075 -16.635 -10.713 1.00 32.41 H new ATOM 0 HG2 ARG A 20 -10.087 -15.117 -12.125 1.00 61.44 H new ATOM 0 HG3 ARG A 20 -8.938 -15.380 -13.422 1.00 61.44 H new ATOM 0 HD2 ARG A 20 -10.379 -16.789 -14.419 1.00 21.31 H new ATOM 0 HD3 ARG A 20 -10.292 -17.860 -13.035 1.00 21.31 H new ATOM 0 HE ARG A 20 -12.080 -15.948 -12.182 1.00 44.25 H new ATOM 0 HH11 ARG A 20 -11.804 -17.945 -15.080 1.00 54.21 H new ATOM 0 HH12 ARG A 20 -13.550 -18.008 -15.343 1.00 54.21 H new ATOM 0 HH21 ARG A 20 -14.322 -16.035 -12.525 1.00 3.24 H new ATOM 0 HH22 ARG A 20 -14.969 -16.932 -13.903 1.00 3.24 H new ATOM 316 N ASP A 21 -7.550 -13.719 -12.323 1.00 53.13 N ATOM 317 CA ASP A 21 -7.676 -12.275 -12.162 1.00 52.01 C ATOM 318 C ASP A 21 -8.569 -11.937 -10.972 1.00 41.22 C ATOM 319 O ASP A 21 -8.460 -10.859 -10.388 1.00 41.44 O ATOM 320 CB ASP A 21 -8.243 -11.646 -13.436 1.00 3.32 C ATOM 321 CG ASP A 21 -7.424 -11.989 -14.665 1.00 34.41 C ATOM 322 OD1 ASP A 21 -6.180 -12.016 -14.561 1.00 41.02 O ATOM 323 OD2 ASP A 21 -8.028 -12.233 -15.730 1.00 54.42 O ATOM 0 H ASP A 21 -7.645 -14.046 -13.285 1.00 53.13 H new ATOM 0 HA ASP A 21 -6.683 -11.867 -11.976 1.00 52.01 H new ATOM 0 HB2 ASP A 21 -9.269 -11.986 -13.580 1.00 3.32 H new ATOM 0 HB3 ASP A 21 -8.280 -10.563 -13.318 1.00 3.32 H new ATOM 328 N SER A 22 -9.452 -12.865 -10.619 1.00 74.00 N ATOM 329 CA SER A 22 -10.368 -12.663 -9.502 1.00 24.41 C ATOM 330 C SER A 22 -9.603 -12.309 -8.230 1.00 62.51 C ATOM 331 O SER A 22 -10.052 -11.489 -7.430 1.00 55.43 O ATOM 332 CB SER A 22 -11.209 -13.920 -9.271 1.00 73.05 C ATOM 333 OG SER A 22 -12.524 -13.753 -9.774 1.00 2.44 O ATOM 0 H SER A 22 -9.553 -13.764 -11.090 1.00 74.00 H new ATOM 0 HA SER A 22 -11.029 -11.833 -9.751 1.00 24.41 H new ATOM 0 HB2 SER A 22 -10.736 -14.773 -9.758 1.00 73.05 H new ATOM 0 HB3 SER A 22 -11.250 -14.144 -8.205 1.00 73.05 H new ATOM 0 HG SER A 22 -13.041 -14.570 -9.616 1.00 2.44 H new ATOM 339 N ASP A 23 -8.445 -12.935 -8.051 1.00 3.14 N ATOM 340 CA ASP A 23 -7.615 -12.686 -6.877 1.00 74.40 C ATOM 341 C ASP A 23 -7.000 -11.292 -6.932 1.00 42.31 C ATOM 342 O ASP A 23 -6.403 -10.826 -5.961 1.00 14.23 O ATOM 343 CB ASP A 23 -6.512 -13.741 -6.773 1.00 51.43 C ATOM 344 CG ASP A 23 -5.715 -13.872 -8.056 1.00 25.12 C ATOM 345 OD1 ASP A 23 -5.502 -12.843 -8.731 1.00 2.12 O ATOM 346 OD2 ASP A 23 -5.302 -15.004 -8.384 1.00 52.01 O ATOM 0 H ASP A 23 -8.060 -13.618 -8.703 1.00 3.14 H new ATOM 0 HA ASP A 23 -8.250 -12.748 -5.993 1.00 74.40 H new ATOM 0 HB2 ASP A 23 -5.840 -13.480 -5.956 1.00 51.43 H new ATOM 0 HB3 ASP A 23 -6.957 -14.705 -6.525 1.00 51.43 H new ATOM 351 N CYS A 24 -7.147 -10.630 -8.075 1.00 34.10 N ATOM 352 CA CYS A 24 -6.605 -9.289 -8.259 1.00 32.35 C ATOM 353 C CYS A 24 -7.725 -8.274 -8.468 1.00 2.34 C ATOM 354 O CYS A 24 -7.983 -7.818 -9.582 1.00 34.12 O ATOM 355 CB CYS A 24 -5.648 -9.263 -9.452 1.00 10.42 C ATOM 356 SG CYS A 24 -3.911 -8.946 -9.004 1.00 63.14 S ATOM 0 H CYS A 24 -7.638 -11.001 -8.889 1.00 34.10 H new ATOM 0 HA CYS A 24 -6.057 -9.018 -7.357 1.00 32.35 H new ATOM 0 HB2 CYS A 24 -5.709 -10.218 -9.974 1.00 10.42 H new ATOM 0 HB3 CYS A 24 -5.978 -8.495 -10.152 1.00 10.42 H new ATOM 0 HG CYS A 24 -3.147 -9.193 -10.027 1.00 63.14 H new ATOM 361 N PRO A 25 -8.406 -7.910 -7.371 1.00 4.42 N ATOM 362 CA PRO A 25 -9.508 -6.944 -7.408 1.00 3.34 C ATOM 363 C PRO A 25 -9.027 -5.526 -7.699 1.00 62.31 C ATOM 364 O PRO A 25 -9.830 -4.620 -7.914 1.00 52.31 O ATOM 365 CB PRO A 25 -10.100 -7.028 -5.999 1.00 35.22 C ATOM 366 CG PRO A 25 -8.977 -7.503 -5.143 1.00 52.30 C ATOM 367 CD PRO A 25 -8.152 -8.412 -6.010 1.00 65.33 C ATOM 0 HA PRO A 25 -10.222 -7.170 -8.200 1.00 3.34 H new ATOM 0 HB2 PRO A 25 -10.468 -6.058 -5.666 1.00 35.22 H new ATOM 0 HB3 PRO A 25 -10.943 -7.718 -5.964 1.00 35.22 H new ATOM 0 HG2 PRO A 25 -8.382 -6.665 -4.779 1.00 52.30 H new ATOM 0 HG3 PRO A 25 -9.351 -8.033 -4.267 1.00 52.30 H new ATOM 0 HD2 PRO A 25 -7.094 -8.360 -5.754 1.00 65.33 H new ATOM 0 HD3 PRO A 25 -8.455 -9.453 -5.903 1.00 65.33 H new ATOM 375 N GLY A 26 -7.710 -5.342 -7.705 1.00 60.30 N ATOM 376 CA GLY A 26 -7.145 -4.032 -7.972 1.00 32.43 C ATOM 377 C GLY A 26 -6.582 -3.918 -9.374 1.00 71.44 C ATOM 378 O GLY A 26 -6.899 -4.728 -10.245 1.00 63.22 O ATOM 0 H GLY A 26 -7.024 -6.077 -7.530 1.00 60.30 H new ATOM 0 HA2 GLY A 26 -7.914 -3.272 -7.830 1.00 32.43 H new ATOM 0 HA3 GLY A 26 -6.356 -3.826 -7.249 1.00 32.43 H new ATOM 382 N ALA A 27 -5.746 -2.909 -9.595 1.00 21.15 N ATOM 383 CA ALA A 27 -5.137 -2.692 -10.901 1.00 75.32 C ATOM 384 C ALA A 27 -4.474 -3.965 -11.416 1.00 73.21 C ATOM 385 O ALA A 27 -4.817 -4.466 -12.488 1.00 25.13 O ATOM 386 CB ALA A 27 -4.125 -1.559 -10.830 1.00 41.23 C ATOM 0 H ALA A 27 -5.475 -2.228 -8.885 1.00 21.15 H new ATOM 0 HA ALA A 27 -5.926 -2.416 -11.601 1.00 75.32 H new ATOM 0 HB1 ALA A 27 -3.678 -1.408 -11.813 1.00 41.23 H new ATOM 0 HB2 ALA A 27 -4.625 -0.643 -10.515 1.00 41.23 H new ATOM 0 HB3 ALA A 27 -3.345 -1.812 -10.112 1.00 41.23 H new ATOM 392 N CYS A 28 -3.523 -4.484 -10.647 1.00 32.13 N ATOM 393 CA CYS A 28 -2.811 -5.698 -11.025 1.00 65.30 C ATOM 394 C CYS A 28 -3.786 -6.787 -11.464 1.00 24.25 C ATOM 395 O CYS A 28 -4.985 -6.705 -11.196 1.00 23.12 O ATOM 396 CB CYS A 28 -1.960 -6.200 -9.857 1.00 20.54 C ATOM 397 SG CYS A 28 -2.808 -6.154 -8.245 1.00 54.42 S ATOM 0 H CYS A 28 -3.228 -4.082 -9.757 1.00 32.13 H new ATOM 0 HA CYS A 28 -2.158 -5.460 -11.865 1.00 65.30 H new ATOM 0 HB2 CYS A 28 -1.648 -7.224 -10.062 1.00 20.54 H new ATOM 0 HB3 CYS A 28 -1.054 -5.597 -9.796 1.00 20.54 H new ATOM 0 HG CYS A 28 -3.301 -7.327 -7.980 1.00 54.42 H new ATOM 402 N ILE A 29 -3.262 -7.805 -12.138 1.00 34.41 N ATOM 403 CA ILE A 29 -4.086 -8.911 -12.612 1.00 41.30 C ATOM 404 C ILE A 29 -3.269 -10.193 -12.730 1.00 74.23 C ATOM 405 O ILE A 29 -2.044 -10.154 -12.850 1.00 55.30 O ATOM 406 CB ILE A 29 -4.722 -8.593 -13.978 1.00 15.11 C ATOM 407 CG1 ILE A 29 -3.652 -8.133 -14.969 1.00 41.24 C ATOM 408 CG2 ILE A 29 -5.802 -7.532 -13.825 1.00 41.31 C ATOM 409 CD1 ILE A 29 -4.184 -7.890 -16.364 1.00 55.22 C ATOM 0 H ILE A 29 -2.272 -7.887 -12.368 1.00 34.41 H new ATOM 0 HA ILE A 29 -4.877 -9.054 -11.876 1.00 41.30 H new ATOM 0 HB ILE A 29 -5.184 -9.500 -14.367 1.00 15.11 H new ATOM 0 HG12 ILE A 29 -3.196 -7.215 -14.598 1.00 41.24 H new ATOM 0 HG13 ILE A 29 -2.864 -8.885 -15.015 1.00 41.24 H new ATOM 0 HG21 ILE A 29 -6.242 -7.318 -14.799 1.00 41.31 H new ATOM 0 HG22 ILE A 29 -6.576 -7.895 -13.149 1.00 41.31 H new ATOM 0 HG23 ILE A 29 -5.363 -6.622 -13.417 1.00 41.31 H new ATOM 0 HD11 ILE A 29 -3.370 -7.566 -17.013 1.00 55.22 H new ATOM 0 HD12 ILE A 29 -4.615 -8.812 -16.755 1.00 55.22 H new ATOM 0 HD13 ILE A 29 -4.951 -7.116 -16.331 1.00 55.22 H new ATOM 421 N CYS A 30 -3.956 -11.330 -12.698 1.00 31.32 N ATOM 422 CA CYS A 30 -3.296 -12.626 -12.803 1.00 32.03 C ATOM 423 C CYS A 30 -2.848 -12.893 -14.236 1.00 65.45 C ATOM 424 O CYS A 30 -3.672 -13.043 -15.138 1.00 52.22 O ATOM 425 CB CYS A 30 -4.235 -13.739 -12.334 1.00 73.55 C ATOM 426 SG CYS A 30 -3.696 -15.414 -12.806 1.00 71.34 S ATOM 0 H CYS A 30 -4.970 -11.380 -12.600 1.00 31.32 H new ATOM 0 HA CYS A 30 -2.414 -12.610 -12.163 1.00 32.03 H new ATOM 0 HB2 CYS A 30 -4.326 -13.690 -11.249 1.00 73.55 H new ATOM 0 HB3 CYS A 30 -5.228 -13.559 -12.745 1.00 73.55 H new ATOM 431 N ARG A 31 -1.535 -12.953 -14.439 1.00 13.34 N ATOM 432 CA ARG A 31 -0.977 -13.201 -15.762 1.00 64.11 C ATOM 433 C ARG A 31 -0.080 -14.436 -15.751 1.00 34.01 C ATOM 434 O ARG A 31 0.142 -15.045 -14.705 1.00 53.13 O ATOM 435 CB ARG A 31 -0.181 -11.985 -16.240 1.00 11.23 C ATOM 436 CG ARG A 31 -0.208 -10.819 -15.265 1.00 45.31 C ATOM 437 CD ARG A 31 1.111 -10.686 -14.519 1.00 32.41 C ATOM 438 NE ARG A 31 1.786 -9.427 -14.820 1.00 10.22 N ATOM 439 CZ ARG A 31 2.609 -9.262 -15.849 1.00 42.12 C ATOM 440 NH1 ARG A 31 2.857 -10.271 -16.672 1.00 64.32 N ATOM 441 NH2 ARG A 31 3.186 -8.085 -16.057 1.00 53.02 N ATOM 0 H ARG A 31 -0.839 -12.833 -13.703 1.00 13.34 H new ATOM 0 HA ARG A 31 -1.804 -13.379 -16.449 1.00 64.11 H new ATOM 0 HB2 ARG A 31 0.854 -12.282 -16.409 1.00 11.23 H new ATOM 0 HB3 ARG A 31 -0.579 -11.655 -17.200 1.00 11.23 H new ATOM 0 HG2 ARG A 31 -0.416 -9.896 -15.806 1.00 45.31 H new ATOM 0 HG3 ARG A 31 -1.019 -10.960 -14.550 1.00 45.31 H new ATOM 0 HD2 ARG A 31 0.929 -10.752 -13.446 1.00 32.41 H new ATOM 0 HD3 ARG A 31 1.763 -11.519 -14.784 1.00 32.41 H new ATOM 0 HE ARG A 31 1.616 -8.630 -14.206 1.00 10.22 H new ATOM 0 HH11 ARG A 31 2.415 -11.177 -16.516 1.00 64.32 H new ATOM 0 HH12 ARG A 31 3.490 -10.141 -17.462 1.00 64.32 H new ATOM 0 HH21 ARG A 31 2.997 -7.306 -15.426 1.00 53.02 H new ATOM 0 HH22 ARG A 31 3.818 -7.959 -16.848 1.00 53.02 H new ATOM 455 N GLY A 32 0.432 -14.800 -16.923 1.00 35.32 N ATOM 456 CA GLY A 32 1.297 -15.961 -17.026 1.00 13.22 C ATOM 457 C GLY A 32 2.513 -15.859 -16.126 1.00 74.24 C ATOM 458 O GLY A 32 3.172 -16.860 -15.848 1.00 12.35 O ATOM 0 H GLY A 32 0.263 -14.312 -17.803 1.00 35.32 H new ATOM 0 HA2 GLY A 32 0.731 -16.856 -16.767 1.00 13.22 H new ATOM 0 HA3 GLY A 32 1.622 -16.077 -18.060 1.00 13.22 H new ATOM 462 N ASN A 33 2.811 -14.646 -15.672 1.00 62.35 N ATOM 463 CA ASN A 33 3.958 -14.417 -14.801 1.00 30.30 C ATOM 464 C ASN A 33 3.887 -15.307 -13.563 1.00 52.44 C ATOM 465 O ASN A 33 4.867 -15.453 -12.834 1.00 14.21 O ATOM 466 CB ASN A 33 4.022 -12.947 -14.383 1.00 53.20 C ATOM 467 CG ASN A 33 3.513 -12.724 -12.972 1.00 32.21 C ATOM 468 OD1 ASN A 33 2.361 -12.340 -12.769 1.00 32.51 O ATOM 469 ND2 ASN A 33 4.372 -12.965 -11.988 1.00 42.45 N ATOM 0 H ASN A 33 2.275 -13.807 -15.893 1.00 62.35 H new ATOM 0 HA ASN A 33 4.861 -14.669 -15.357 1.00 30.30 H new ATOM 0 HB2 ASN A 33 5.052 -12.596 -14.454 1.00 53.20 H new ATOM 0 HB3 ASN A 33 3.433 -12.349 -15.078 1.00 53.20 H new ATOM 0 HD21 ASN A 33 4.086 -12.833 -11.018 1.00 42.45 H new ATOM 0 HD22 ASN A 33 5.317 -13.282 -12.203 1.00 42.45 H new ATOM 476 N GLY A 34 2.719 -15.900 -13.334 1.00 1.45 N ATOM 477 CA GLY A 34 2.541 -16.768 -12.184 1.00 44.42 C ATOM 478 C GLY A 34 2.116 -16.007 -10.944 1.00 23.33 C ATOM 479 O GLY A 34 2.476 -16.378 -9.826 1.00 61.01 O ATOM 0 H GLY A 34 1.893 -15.795 -13.924 1.00 1.45 H new ATOM 0 HA2 GLY A 34 1.792 -17.525 -12.416 1.00 44.42 H new ATOM 0 HA3 GLY A 34 3.474 -17.294 -11.982 1.00 44.42 H new ATOM 483 N TYR A 35 1.350 -14.940 -11.140 1.00 21.14 N ATOM 484 CA TYR A 35 0.879 -14.123 -10.028 1.00 10.13 C ATOM 485 C TYR A 35 0.105 -12.910 -10.533 1.00 55.52 C ATOM 486 O TYR A 35 0.181 -12.555 -11.710 1.00 3.00 O ATOM 487 CB TYR A 35 2.058 -13.667 -9.167 1.00 44.21 C ATOM 488 CG TYR A 35 1.735 -12.493 -8.270 1.00 63.12 C ATOM 489 CD1 TYR A 35 1.137 -12.684 -7.031 1.00 22.31 C ATOM 490 CD2 TYR A 35 2.029 -11.193 -8.662 1.00 43.20 C ATOM 491 CE1 TYR A 35 0.840 -11.615 -6.209 1.00 14.23 C ATOM 492 CE2 TYR A 35 1.737 -10.117 -7.846 1.00 34.33 C ATOM 493 CZ TYR A 35 1.141 -10.333 -6.620 1.00 64.54 C ATOM 494 OH TYR A 35 0.848 -9.266 -5.804 1.00 11.53 O ATOM 0 H TYR A 35 1.042 -14.620 -12.058 1.00 21.14 H new ATOM 0 HA TYR A 35 0.209 -14.732 -9.421 1.00 10.13 H new ATOM 0 HB2 TYR A 35 2.392 -14.502 -8.552 1.00 44.21 H new ATOM 0 HB3 TYR A 35 2.890 -13.398 -9.818 1.00 44.21 H new ATOM 0 HD1 TYR A 35 0.900 -13.686 -6.705 1.00 22.31 H new ATOM 0 HD2 TYR A 35 2.494 -11.020 -9.621 1.00 43.20 H new ATOM 0 HE1 TYR A 35 0.374 -11.782 -5.249 1.00 14.23 H new ATOM 0 HE2 TYR A 35 1.974 -9.113 -8.166 1.00 34.33 H new ATOM 0 HH TYR A 35 0.292 -9.569 -5.056 1.00 11.53 H new ATOM 504 N CYS A 36 -0.642 -12.276 -9.635 1.00 4.24 N ATOM 505 CA CYS A 36 -1.431 -11.102 -9.987 1.00 0.25 C ATOM 506 C CYS A 36 -0.529 -9.902 -10.260 1.00 1.32 C ATOM 507 O CYS A 36 -0.409 -9.000 -9.431 1.00 74.13 O ATOM 508 CB CYS A 36 -2.416 -10.768 -8.864 1.00 62.31 C ATOM 509 SG CYS A 36 -3.318 -9.204 -9.107 1.00 22.33 S ATOM 0 H CYS A 36 -0.717 -12.556 -8.657 1.00 4.24 H new ATOM 0 HA CYS A 36 -1.989 -11.329 -10.895 1.00 0.25 H new ATOM 0 HB2 CYS A 36 -3.137 -11.581 -8.774 1.00 62.31 H new ATOM 0 HB3 CYS A 36 -1.872 -10.719 -7.921 1.00 62.31 H new ATOM 0 HG CYS A 36 -4.063 -8.967 -8.068 1.00 22.33 H new ATOM 514 N GLY A 37 0.104 -9.898 -11.429 1.00 63.20 N ATOM 515 CA GLY A 37 0.987 -8.805 -11.791 1.00 42.23 C ATOM 516 C GLY A 37 0.264 -7.695 -12.528 1.00 15.15 C ATOM 517 O GLY A 37 -0.717 -7.943 -13.229 1.00 51.10 O ATOM 0 H GLY A 37 0.021 -10.632 -12.132 1.00 63.20 H new ATOM 0 HA2 GLY A 37 1.446 -8.399 -10.890 1.00 42.23 H new ATOM 0 HA3 GLY A 37 1.794 -9.186 -12.416 1.00 42.23 H new