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 159:sc= -22.1! USER MOD Set 1.2: A 28 CYS SG : rot 107:sc= -0.956! USER MOD Set 1.3: A 36 CYS SG : rot -171:sc= -18.9! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0953 USER MOD Single : A 22 SER OG : rot 180:sc= -0.0129 USER MOD Single : A 33 ASN : amide:sc= -5.96 K(o=-6,f=-11!) USER MOD Single : A 35 TYR OH : rot -16:sc= 0.0836 USER MOD ----------------------------------------------------------------- ATOM 124 N ASP A 10 -0.892 -9.898 -2.985 1.00 24.21 N ATOM 125 CA ASP A 10 0.060 -10.848 -2.421 1.00 31.34 C ATOM 126 C ASP A 10 -0.175 -11.029 -0.924 1.00 72.02 C ATOM 127 O ASP A 10 0.540 -10.458 -0.099 1.00 74.41 O ATOM 128 CB ASP A 10 1.493 -10.377 -2.671 1.00 3.11 C ATOM 129 CG ASP A 10 2.515 -11.207 -1.920 1.00 23.23 C ATOM 130 OD1 ASP A 10 2.842 -12.316 -2.392 1.00 54.25 O ATOM 131 OD2 ASP A 10 2.988 -10.749 -0.858 1.00 43.34 O ATOM 0 HA ASP A 10 -0.089 -11.809 -2.913 1.00 31.34 H new ATOM 0 HB2 ASP A 10 1.706 -10.423 -3.739 1.00 3.11 H new ATOM 0 HB3 ASP A 10 1.587 -9.333 -2.372 1.00 3.11 H new ATOM 136 N LEU A 11 -1.182 -11.825 -0.581 1.00 23.13 N ATOM 137 CA LEU A 11 -1.512 -12.081 0.817 1.00 54.40 C ATOM 138 C LEU A 11 -1.679 -13.575 1.073 1.00 61.13 C ATOM 139 O LEU A 11 -0.783 -14.227 1.607 1.00 31.42 O ATOM 140 CB LEU A 11 -2.794 -11.340 1.202 1.00 52.21 C ATOM 141 CG LEU A 11 -2.612 -10.070 2.034 1.00 25.22 C ATOM 142 CD1 LEU A 11 -3.959 -9.438 2.346 1.00 31.25 C ATOM 143 CD2 LEU A 11 -1.855 -10.378 3.318 1.00 64.22 C ATOM 0 H LEU A 11 -1.784 -12.304 -1.251 1.00 23.13 H new ATOM 0 HA LEU A 11 -0.689 -11.716 1.432 1.00 54.40 H new ATOM 0 HB2 LEU A 11 -3.327 -11.078 0.288 1.00 52.21 H new ATOM 0 HB3 LEU A 11 -3.433 -12.026 1.758 1.00 52.21 H new ATOM 0 HG LEU A 11 -2.027 -9.358 1.452 1.00 25.22 H new ATOM 0 HD11 LEU A 11 -3.809 -8.536 2.939 1.00 31.25 H new ATOM 0 HD12 LEU A 11 -4.465 -9.181 1.415 1.00 31.25 H new ATOM 0 HD13 LEU A 11 -4.571 -10.144 2.908 1.00 31.25 H new ATOM 0 HD21 LEU A 11 -1.734 -9.463 3.898 1.00 64.22 H new ATOM 0 HD22 LEU A 11 -2.414 -11.108 3.904 1.00 64.22 H new ATOM 0 HD23 LEU A 11 -0.874 -10.784 3.073 1.00 64.22 H new ATOM 155 N GLY A 12 -2.832 -14.112 0.685 1.00 61.01 N ATOM 156 CA GLY A 12 -3.094 -15.526 0.879 1.00 60.23 C ATOM 157 C GLY A 12 -2.669 -16.363 -0.311 1.00 64.04 C ATOM 158 O GLY A 12 -1.537 -16.255 -0.784 1.00 44.43 O ATOM 0 H GLY A 12 -3.589 -13.593 0.240 1.00 61.01 H new ATOM 0 HA2 GLY A 12 -2.567 -15.871 1.769 1.00 60.23 H new ATOM 0 HA3 GLY A 12 -4.158 -15.673 1.061 1.00 60.23 H new ATOM 162 N THR A 13 -3.577 -17.203 -0.798 1.00 13.04 N ATOM 163 CA THR A 13 -3.290 -18.064 -1.938 1.00 3.03 C ATOM 164 C THR A 13 -2.847 -17.247 -3.146 1.00 52.21 C ATOM 165 O THR A 13 -2.033 -17.701 -3.951 1.00 41.21 O ATOM 166 CB THR A 13 -4.517 -18.910 -2.326 1.00 64.41 C ATOM 167 OG1 THR A 13 -5.702 -18.347 -1.753 1.00 42.23 O ATOM 168 CG2 THR A 13 -4.354 -20.348 -1.855 1.00 4.41 C ATOM 0 H THR A 13 -4.519 -17.305 -0.420 1.00 13.04 H new ATOM 0 HA THR A 13 -2.481 -18.729 -1.636 1.00 3.03 H new ATOM 0 HB THR A 13 -4.603 -18.907 -3.413 1.00 64.41 H new ATOM 0 HG1 THR A 13 -6.478 -18.890 -2.006 1.00 42.23 H new ATOM 0 HG21 THR A 13 -5.233 -20.926 -2.140 1.00 4.41 H new ATOM 0 HG22 THR A 13 -3.468 -20.784 -2.316 1.00 4.41 H new ATOM 0 HG23 THR A 13 -4.245 -20.366 -0.771 1.00 4.41 H new ATOM 176 N LEU A 14 -3.387 -16.039 -3.268 1.00 34.34 N ATOM 177 CA LEU A 14 -3.047 -15.157 -4.379 1.00 33.23 C ATOM 178 C LEU A 14 -1.573 -14.768 -4.334 1.00 31.34 C ATOM 179 O LEU A 14 -1.027 -14.247 -5.307 1.00 55.11 O ATOM 180 CB LEU A 14 -3.919 -13.901 -4.344 1.00 13.14 C ATOM 181 CG LEU A 14 -3.679 -12.885 -5.461 1.00 64.41 C ATOM 182 CD1 LEU A 14 -2.548 -11.939 -5.088 1.00 60.23 C ATOM 183 CD2 LEU A 14 -3.371 -13.597 -6.771 1.00 13.41 C ATOM 0 H LEU A 14 -4.062 -15.648 -2.611 1.00 34.34 H new ATOM 0 HA LEU A 14 -3.233 -15.695 -5.308 1.00 33.23 H new ATOM 0 HB2 LEU A 14 -4.964 -14.208 -4.378 1.00 13.14 H new ATOM 0 HB3 LEU A 14 -3.764 -13.402 -3.387 1.00 13.14 H new ATOM 0 HG LEU A 14 -4.587 -12.298 -5.594 1.00 64.41 H new ATOM 0 HD11 LEU A 14 -2.391 -11.223 -5.895 1.00 60.23 H new ATOM 0 HD12 LEU A 14 -2.807 -11.405 -4.174 1.00 60.23 H new ATOM 0 HD13 LEU A 14 -1.634 -12.510 -4.928 1.00 60.23 H new ATOM 0 HD21 LEU A 14 -3.203 -12.859 -7.555 1.00 13.41 H new ATOM 0 HD22 LEU A 14 -2.477 -14.209 -6.651 1.00 13.41 H new ATOM 0 HD23 LEU A 14 -4.212 -14.233 -7.046 1.00 13.41 H new ATOM 195 N LEU A 15 -0.933 -15.027 -3.199 1.00 21.02 N ATOM 196 CA LEU A 15 0.480 -14.706 -3.027 1.00 72.30 C ATOM 197 C LEU A 15 1.273 -15.052 -4.283 1.00 23.21 C ATOM 198 O LEU A 15 2.240 -14.372 -4.626 1.00 42.31 O ATOM 199 CB LEU A 15 1.052 -15.460 -1.825 1.00 13.21 C ATOM 200 CG LEU A 15 2.520 -15.187 -1.499 1.00 24.15 C ATOM 201 CD1 LEU A 15 2.638 -14.275 -0.288 1.00 14.44 C ATOM 202 CD2 LEU A 15 3.265 -16.493 -1.259 1.00 12.50 C ATOM 0 H LEU A 15 -1.370 -15.458 -2.384 1.00 21.02 H new ATOM 0 HA LEU A 15 0.565 -13.634 -2.849 1.00 72.30 H new ATOM 0 HB2 LEU A 15 0.454 -15.213 -0.948 1.00 13.21 H new ATOM 0 HB3 LEU A 15 0.932 -16.529 -2.001 1.00 13.21 H new ATOM 0 HG LEU A 15 2.974 -14.684 -2.353 1.00 24.15 H new ATOM 0 HD11 LEU A 15 3.690 -14.092 -0.071 1.00 14.44 H new ATOM 0 HD12 LEU A 15 2.140 -13.328 -0.496 1.00 14.44 H new ATOM 0 HD13 LEU A 15 2.168 -14.750 0.573 1.00 14.44 H new ATOM 0 HD21 LEU A 15 4.309 -16.279 -1.028 1.00 12.50 H new ATOM 0 HD22 LEU A 15 2.810 -17.023 -0.423 1.00 12.50 H new ATOM 0 HD23 LEU A 15 3.211 -17.113 -2.154 1.00 12.50 H new ATOM 214 N PHE A 16 0.857 -16.113 -4.966 1.00 71.31 N ATOM 215 CA PHE A 16 1.528 -16.549 -6.185 1.00 71.12 C ATOM 216 C PHE A 16 0.623 -17.462 -7.008 1.00 12.42 C ATOM 217 O PHE A 16 -0.488 -17.792 -6.591 1.00 4.50 O ATOM 218 CB PHE A 16 2.830 -17.277 -5.844 1.00 11.32 C ATOM 219 CG PHE A 16 3.942 -16.355 -5.431 1.00 55.33 C ATOM 220 CD1 PHE A 16 4.375 -15.348 -6.279 1.00 64.54 C ATOM 221 CD2 PHE A 16 4.552 -16.494 -4.195 1.00 41.34 C ATOM 222 CE1 PHE A 16 5.399 -14.499 -5.902 1.00 74.35 C ATOM 223 CE2 PHE A 16 5.576 -15.647 -3.813 1.00 34.12 C ATOM 224 CZ PHE A 16 5.999 -14.648 -4.667 1.00 54.12 C ATOM 0 H PHE A 16 0.058 -16.687 -4.696 1.00 71.31 H new ATOM 0 HA PHE A 16 1.759 -15.664 -6.778 1.00 71.12 H new ATOM 0 HB2 PHE A 16 2.640 -17.987 -5.039 1.00 11.32 H new ATOM 0 HB3 PHE A 16 3.151 -17.855 -6.710 1.00 11.32 H new ATOM 0 HD1 PHE A 16 3.907 -15.225 -7.245 1.00 64.54 H new ATOM 0 HD2 PHE A 16 4.224 -17.273 -3.522 1.00 41.34 H new ATOM 0 HE1 PHE A 16 5.729 -13.720 -6.573 1.00 74.35 H new ATOM 0 HE2 PHE A 16 6.045 -15.767 -2.847 1.00 34.12 H new ATOM 0 HZ PHE A 16 6.798 -13.984 -4.370 1.00 54.12 H new ATOM 234 N ARG A 17 1.106 -17.865 -8.178 1.00 72.03 N ATOM 235 CA ARG A 17 0.341 -18.738 -9.061 1.00 13.43 C ATOM 236 C ARG A 17 -1.090 -18.231 -9.219 1.00 61.03 C ATOM 237 O ARG A 17 -2.008 -19.006 -9.488 1.00 33.24 O ATOM 238 CB ARG A 17 0.329 -20.167 -8.515 1.00 45.24 C ATOM 239 CG ARG A 17 -0.239 -21.186 -9.490 1.00 4.15 C ATOM 240 CD ARG A 17 -1.266 -22.085 -8.819 1.00 51.43 C ATOM 241 NE ARG A 17 -0.828 -23.477 -8.774 1.00 35.21 N ATOM 242 CZ ARG A 17 -0.943 -24.317 -9.796 1.00 71.34 C ATOM 243 NH1 ARG A 17 -1.478 -23.908 -10.938 1.00 51.13 N ATOM 244 NH2 ARG A 17 -0.521 -25.570 -9.678 1.00 54.10 N ATOM 0 H ARG A 17 2.024 -17.601 -8.537 1.00 72.03 H new ATOM 0 HA ARG A 17 0.821 -18.734 -10.040 1.00 13.43 H new ATOM 0 HB2 ARG A 17 1.347 -20.455 -8.253 1.00 45.24 H new ATOM 0 HB3 ARG A 17 -0.256 -20.191 -7.596 1.00 45.24 H new ATOM 0 HG2 ARG A 17 -0.701 -20.669 -10.331 1.00 4.15 H new ATOM 0 HG3 ARG A 17 0.570 -21.794 -9.895 1.00 4.15 H new ATOM 0 HD2 ARG A 17 -1.451 -21.730 -7.805 1.00 51.43 H new ATOM 0 HD3 ARG A 17 -2.212 -22.020 -9.357 1.00 51.43 H new ATOM 0 HE ARG A 17 -0.411 -23.823 -7.910 1.00 35.21 H new ATOM 0 HH11 ARG A 17 -1.803 -22.946 -11.033 1.00 51.13 H new ATOM 0 HH12 ARG A 17 -1.565 -24.556 -11.721 1.00 51.13 H new ATOM 0 HH21 ARG A 17 -0.108 -25.889 -8.802 1.00 54.10 H new ATOM 0 HH22 ARG A 17 -0.610 -26.214 -10.464 1.00 54.10 H new ATOM 258 N CYS A 18 -1.272 -16.926 -9.051 1.00 41.52 N ATOM 259 CA CYS A 18 -2.590 -16.314 -9.174 1.00 62.53 C ATOM 260 C CYS A 18 -3.590 -17.295 -9.780 1.00 23.41 C ATOM 261 O CYS A 18 -3.534 -17.597 -10.972 1.00 73.41 O ATOM 262 CB CYS A 18 -2.511 -15.052 -10.036 1.00 33.35 C ATOM 263 SG CYS A 18 -1.646 -15.287 -11.621 1.00 50.23 S ATOM 0 H CYS A 18 -0.523 -16.271 -8.829 1.00 41.52 H new ATOM 0 HA CYS A 18 -2.932 -16.043 -8.175 1.00 62.53 H new ATOM 0 HB2 CYS A 18 -3.522 -14.697 -10.235 1.00 33.35 H new ATOM 0 HB3 CYS A 18 -2.005 -14.270 -9.470 1.00 33.35 H new ATOM 268 N ARG A 19 -4.503 -17.789 -8.950 1.00 1.31 N ATOM 269 CA ARG A 19 -5.515 -18.736 -9.403 1.00 4.23 C ATOM 270 C ARG A 19 -6.465 -18.080 -10.400 1.00 74.30 C ATOM 271 O ARG A 19 -7.264 -18.757 -11.048 1.00 14.23 O ATOM 272 CB ARG A 19 -6.304 -19.280 -8.211 1.00 13.22 C ATOM 273 CG ARG A 19 -6.363 -18.323 -7.031 1.00 41.02 C ATOM 274 CD ARG A 19 -5.303 -18.654 -5.992 1.00 42.13 C ATOM 275 NE ARG A 19 -5.270 -20.080 -5.679 1.00 0.00 N ATOM 276 CZ ARG A 19 -4.193 -20.707 -5.218 1.00 51.53 C ATOM 277 NH1 ARG A 19 -3.067 -20.036 -5.018 1.00 21.11 N ATOM 278 NH2 ARG A 19 -4.242 -22.006 -4.956 1.00 65.54 N ATOM 0 H ARG A 19 -4.563 -17.549 -7.960 1.00 1.31 H new ATOM 0 HA ARG A 19 -5.008 -19.562 -9.901 1.00 4.23 H new ATOM 0 HB2 ARG A 19 -7.320 -19.509 -8.533 1.00 13.22 H new ATOM 0 HB3 ARG A 19 -5.853 -20.218 -7.885 1.00 13.22 H new ATOM 0 HG2 ARG A 19 -6.223 -17.301 -7.383 1.00 41.02 H new ATOM 0 HG3 ARG A 19 -7.351 -18.370 -6.572 1.00 41.02 H new ATOM 0 HD2 ARG A 19 -4.326 -18.341 -6.359 1.00 42.13 H new ATOM 0 HD3 ARG A 19 -5.498 -18.087 -5.082 1.00 42.13 H new ATOM 0 HE ARG A 19 -6.120 -20.625 -5.822 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.026 -19.037 -5.218 1.00 21.11 H new ATOM 0 HH12 ARG A 19 -2.241 -20.519 -4.664 1.00 21.11 H new ATOM 0 HH21 ARG A 19 -5.107 -22.525 -5.108 1.00 65.54 H new ATOM 0 HH22 ARG A 19 -3.415 -22.486 -4.602 1.00 65.54 H new ATOM 292 N ARG A 20 -6.373 -16.760 -10.517 1.00 53.33 N ATOM 293 CA ARG A 20 -7.226 -16.013 -11.434 1.00 11.31 C ATOM 294 C ARG A 20 -7.131 -14.514 -11.166 1.00 3.42 C ATOM 295 O ARG A 20 -7.044 -14.083 -10.016 1.00 11.23 O ATOM 296 CB ARG A 20 -8.679 -16.474 -11.303 1.00 1.43 C ATOM 297 CG ARG A 20 -9.660 -15.629 -12.099 1.00 71.23 C ATOM 298 CD ARG A 20 -10.641 -16.496 -12.873 1.00 31.21 C ATOM 299 NE ARG A 20 -11.993 -15.943 -12.854 1.00 62.50 N ATOM 300 CZ ARG A 20 -13.055 -16.584 -13.330 1.00 12.44 C ATOM 301 NH1 ARG A 20 -12.923 -17.793 -13.858 1.00 13.51 N ATOM 302 NH2 ARG A 20 -14.253 -16.015 -13.277 1.00 3.34 N ATOM 0 H ARG A 20 -5.717 -16.185 -9.989 1.00 53.33 H new ATOM 0 HA ARG A 20 -6.881 -16.206 -12.450 1.00 11.31 H new ATOM 0 HB2 ARG A 20 -8.754 -17.510 -11.633 1.00 1.43 H new ATOM 0 HB3 ARG A 20 -8.965 -16.453 -10.251 1.00 1.43 H new ATOM 0 HG2 ARG A 20 -10.208 -14.972 -11.423 1.00 71.23 H new ATOM 0 HG3 ARG A 20 -9.113 -14.989 -12.792 1.00 71.23 H new ATOM 0 HD2 ARG A 20 -10.303 -16.593 -13.905 1.00 31.21 H new ATOM 0 HD3 ARG A 20 -10.653 -17.499 -12.446 1.00 31.21 H new ATOM 0 HE ARG A 20 -12.129 -15.015 -12.454 1.00 62.50 H new ATOM 0 HH11 ARG A 20 -12.004 -18.234 -13.900 1.00 13.51 H new ATOM 0 HH12 ARG A 20 -13.740 -18.282 -14.223 1.00 13.51 H new ATOM 0 HH21 ARG A 20 -14.359 -15.085 -12.871 1.00 3.34 H new ATOM 0 HH22 ARG A 20 -15.068 -16.507 -13.643 1.00 3.34 H new ATOM 316 N ASP A 21 -7.147 -13.725 -12.234 1.00 45.34 N ATOM 317 CA ASP A 21 -7.062 -12.274 -12.115 1.00 13.30 C ATOM 318 C ASP A 21 -8.047 -11.756 -11.071 1.00 71.31 C ATOM 319 O ASP A 21 -7.845 -10.692 -10.487 1.00 32.15 O ATOM 320 CB ASP A 21 -7.338 -11.613 -13.466 1.00 51.53 C ATOM 321 CG ASP A 21 -6.557 -12.255 -14.596 1.00 30.35 C ATOM 322 OD1 ASP A 21 -6.973 -13.335 -15.065 1.00 62.52 O ATOM 323 OD2 ASP A 21 -5.531 -11.678 -15.010 1.00 44.12 O ATOM 0 H ASP A 21 -7.218 -14.066 -13.193 1.00 45.34 H new ATOM 0 HA ASP A 21 -6.052 -12.019 -11.794 1.00 13.30 H new ATOM 0 HB2 ASP A 21 -8.404 -11.673 -13.685 1.00 51.53 H new ATOM 0 HB3 ASP A 21 -7.084 -10.555 -13.408 1.00 51.53 H new ATOM 328 N SER A 22 -9.114 -12.516 -10.843 1.00 64.32 N ATOM 329 CA SER A 22 -10.133 -12.132 -9.873 1.00 63.25 C ATOM 330 C SER A 22 -9.508 -11.858 -8.509 1.00 31.02 C ATOM 331 O SER A 22 -10.023 -11.057 -7.728 1.00 23.42 O ATOM 332 CB SER A 22 -11.190 -13.231 -9.751 1.00 54.24 C ATOM 333 OG SER A 22 -10.692 -14.340 -9.024 1.00 62.34 O ATOM 0 H SER A 22 -9.295 -13.401 -11.317 1.00 64.32 H new ATOM 0 HA SER A 22 -10.609 -11.217 -10.225 1.00 63.25 H new ATOM 0 HB2 SER A 22 -12.075 -12.835 -9.254 1.00 54.24 H new ATOM 0 HB3 SER A 22 -11.500 -13.554 -10.745 1.00 54.24 H new ATOM 0 HG SER A 22 -11.387 -15.027 -8.959 1.00 62.34 H new ATOM 339 N ASP A 23 -8.396 -12.528 -8.229 1.00 21.40 N ATOM 340 CA ASP A 23 -7.699 -12.357 -6.959 1.00 60.44 C ATOM 341 C ASP A 23 -7.197 -10.925 -6.804 1.00 25.51 C ATOM 342 O ASP A 23 -6.863 -10.489 -5.702 1.00 35.35 O ATOM 343 CB ASP A 23 -6.527 -13.336 -6.860 1.00 55.35 C ATOM 344 CG ASP A 23 -6.889 -14.723 -7.352 1.00 61.45 C ATOM 345 OD1 ASP A 23 -7.970 -15.223 -6.977 1.00 73.42 O ATOM 346 OD2 ASP A 23 -6.091 -15.309 -8.113 1.00 61.24 O ATOM 0 H ASP A 23 -7.957 -13.195 -8.864 1.00 21.40 H new ATOM 0 HA ASP A 23 -8.404 -12.565 -6.154 1.00 60.44 H new ATOM 0 HB2 ASP A 23 -5.688 -12.954 -7.442 1.00 55.35 H new ATOM 0 HB3 ASP A 23 -6.194 -13.396 -5.824 1.00 55.35 H new ATOM 351 N CYS A 24 -7.143 -10.199 -7.915 1.00 13.41 N ATOM 352 CA CYS A 24 -6.680 -8.816 -7.904 1.00 31.34 C ATOM 353 C CYS A 24 -7.837 -7.853 -8.150 1.00 15.30 C ATOM 354 O CYS A 24 -8.103 -7.438 -9.278 1.00 73.03 O ATOM 355 CB CYS A 24 -5.596 -8.611 -8.964 1.00 15.21 C ATOM 356 SG CYS A 24 -3.936 -9.151 -8.445 1.00 31.53 S ATOM 0 H CYS A 24 -7.414 -10.545 -8.835 1.00 13.41 H new ATOM 0 HA CYS A 24 -6.260 -8.607 -6.920 1.00 31.34 H new ATOM 0 HB2 CYS A 24 -5.878 -9.155 -9.866 1.00 15.21 H new ATOM 0 HB3 CYS A 24 -5.556 -7.554 -9.228 1.00 15.21 H new ATOM 0 HG CYS A 24 -3.199 -9.360 -9.496 1.00 31.53 H new ATOM 361 N PRO A 25 -8.543 -7.487 -7.069 1.00 71.15 N ATOM 362 CA PRO A 25 -9.683 -6.568 -7.142 1.00 43.11 C ATOM 363 C PRO A 25 -9.256 -5.141 -7.468 1.00 13.42 C ATOM 364 O PRO A 25 -10.094 -4.258 -7.650 1.00 72.42 O ATOM 365 CB PRO A 25 -10.285 -6.638 -5.737 1.00 34.53 C ATOM 366 CG PRO A 25 -9.152 -7.044 -4.859 1.00 34.14 C ATOM 367 CD PRO A 25 -8.282 -7.942 -5.694 1.00 34.54 C ATOM 0 HA PRO A 25 -10.380 -6.844 -7.933 1.00 43.11 H new ATOM 0 HB2 PRO A 25 -10.695 -5.675 -5.434 1.00 34.53 H new ATOM 0 HB3 PRO A 25 -11.100 -7.360 -5.691 1.00 34.53 H new ATOM 0 HG2 PRO A 25 -8.595 -6.173 -4.513 1.00 34.14 H new ATOM 0 HG3 PRO A 25 -9.513 -7.565 -3.972 1.00 34.14 H new ATOM 0 HD2 PRO A 25 -7.229 -7.840 -5.430 1.00 34.54 H new ATOM 0 HD3 PRO A 25 -8.544 -8.992 -5.562 1.00 34.54 H new ATOM 375 N GLY A 26 -7.947 -4.921 -7.540 1.00 1.53 N ATOM 376 CA GLY A 26 -7.433 -3.598 -7.844 1.00 24.10 C ATOM 377 C GLY A 26 -6.934 -3.484 -9.271 1.00 30.01 C ATOM 378 O GLY A 26 -7.598 -3.932 -10.205 1.00 62.50 O ATOM 0 H GLY A 26 -7.233 -5.635 -7.393 1.00 1.53 H new ATOM 0 HA2 GLY A 26 -8.217 -2.860 -7.676 1.00 24.10 H new ATOM 0 HA3 GLY A 26 -6.620 -3.361 -7.158 1.00 24.10 H new ATOM 382 N ALA A 27 -5.762 -2.881 -9.440 1.00 51.41 N ATOM 383 CA ALA A 27 -5.175 -2.709 -10.763 1.00 71.23 C ATOM 384 C ALA A 27 -4.454 -3.976 -11.212 1.00 52.34 C ATOM 385 O ALA A 27 -4.672 -4.466 -12.321 1.00 24.33 O ATOM 386 CB ALA A 27 -4.219 -1.526 -10.767 1.00 41.32 C ATOM 0 H ALA A 27 -5.200 -2.503 -8.677 1.00 51.41 H new ATOM 0 HA ALA A 27 -5.982 -2.512 -11.469 1.00 71.23 H new ATOM 0 HB1 ALA A 27 -3.788 -1.410 -11.761 1.00 41.32 H new ATOM 0 HB2 ALA A 27 -4.761 -0.619 -10.498 1.00 41.32 H new ATOM 0 HB3 ALA A 27 -3.422 -1.700 -10.044 1.00 41.32 H new ATOM 392 N CYS A 28 -3.595 -4.501 -10.346 1.00 3.44 N ATOM 393 CA CYS A 28 -2.840 -5.710 -10.653 1.00 12.42 C ATOM 394 C CYS A 28 -3.749 -6.781 -11.249 1.00 22.01 C ATOM 395 O CYS A 28 -4.973 -6.703 -11.139 1.00 3.40 O ATOM 396 CB CYS A 28 -2.160 -6.246 -9.392 1.00 13.05 C ATOM 397 SG CYS A 28 -3.243 -6.295 -7.927 1.00 64.01 S ATOM 0 H CYS A 28 -3.404 -4.108 -9.424 1.00 3.44 H new ATOM 0 HA CYS A 28 -2.077 -5.455 -11.388 1.00 12.42 H new ATOM 0 HB2 CYS A 28 -1.790 -7.252 -9.591 1.00 13.05 H new ATOM 0 HB3 CYS A 28 -1.292 -5.626 -9.168 1.00 13.05 H new ATOM 0 HG CYS A 28 -3.571 -7.527 -7.671 1.00 64.01 H new ATOM 402 N ILE A 29 -3.141 -7.780 -11.879 1.00 60.34 N ATOM 403 CA ILE A 29 -3.895 -8.868 -12.491 1.00 45.44 C ATOM 404 C ILE A 29 -3.045 -10.129 -12.605 1.00 74.10 C ATOM 405 O ILE A 29 -1.816 -10.069 -12.562 1.00 32.44 O ATOM 406 CB ILE A 29 -4.407 -8.479 -13.891 1.00 20.51 C ATOM 407 CG1 ILE A 29 -3.278 -7.861 -14.718 1.00 11.53 C ATOM 408 CG2 ILE A 29 -5.578 -7.515 -13.777 1.00 51.15 C ATOM 409 CD1 ILE A 29 -3.709 -7.430 -16.102 1.00 53.12 C ATOM 0 H ILE A 29 -2.129 -7.859 -11.979 1.00 60.34 H new ATOM 0 HA ILE A 29 -4.749 -9.065 -11.842 1.00 45.44 H new ATOM 0 HB ILE A 29 -4.752 -9.380 -14.399 1.00 20.51 H new ATOM 0 HG12 ILE A 29 -2.879 -6.998 -14.185 1.00 11.53 H new ATOM 0 HG13 ILE A 29 -2.467 -8.583 -14.807 1.00 11.53 H new ATOM 0 HG21 ILE A 29 -5.929 -7.249 -14.774 1.00 51.15 H new ATOM 0 HG22 ILE A 29 -6.387 -7.990 -13.222 1.00 51.15 H new ATOM 0 HG23 ILE A 29 -5.258 -6.614 -13.253 1.00 51.15 H new ATOM 0 HD11 ILE A 29 -2.858 -7.001 -16.631 1.00 53.12 H new ATOM 0 HD12 ILE A 29 -4.081 -8.294 -16.653 1.00 53.12 H new ATOM 0 HD13 ILE A 29 -4.499 -6.684 -16.021 1.00 53.12 H new ATOM 421 N CYS A 30 -3.709 -11.271 -12.753 1.00 2.14 N ATOM 422 CA CYS A 30 -3.016 -12.548 -12.874 1.00 73.03 C ATOM 423 C CYS A 30 -2.424 -12.715 -14.271 1.00 12.21 C ATOM 424 O CYS A 30 -3.153 -12.788 -15.260 1.00 42.35 O ATOM 425 CB CYS A 30 -3.974 -13.702 -12.573 1.00 74.25 C ATOM 426 SG CYS A 30 -3.341 -15.340 -13.058 1.00 50.03 S ATOM 0 H CYS A 30 -4.726 -11.338 -12.792 1.00 2.14 H new ATOM 0 HA CYS A 30 -2.202 -12.562 -12.149 1.00 73.03 H new ATOM 0 HB2 CYS A 30 -4.192 -13.710 -11.505 1.00 74.25 H new ATOM 0 HB3 CYS A 30 -4.917 -13.521 -13.089 1.00 74.25 H new ATOM 431 N ARG A 31 -1.098 -12.775 -14.342 1.00 55.31 N ATOM 432 CA ARG A 31 -0.408 -12.932 -15.617 1.00 12.14 C ATOM 433 C ARG A 31 0.496 -14.161 -15.597 1.00 43.31 C ATOM 434 O ARG A 31 0.641 -14.822 -14.570 1.00 13.55 O ATOM 435 CB ARG A 31 0.417 -11.683 -15.931 1.00 41.14 C ATOM 436 CG ARG A 31 0.277 -10.583 -14.892 1.00 42.42 C ATOM 437 CD ARG A 31 1.530 -10.460 -14.039 1.00 12.32 C ATOM 438 NE ARG A 31 2.186 -9.167 -14.213 1.00 0.32 N ATOM 439 CZ ARG A 31 3.075 -8.916 -15.168 1.00 30.34 C ATOM 440 NH1 ARG A 31 3.412 -9.865 -16.030 1.00 34.50 N ATOM 441 NH2 ARG A 31 3.629 -7.714 -15.261 1.00 72.24 N ATOM 0 H ARG A 31 -0.480 -12.717 -13.532 1.00 55.31 H new ATOM 0 HA ARG A 31 -1.159 -13.068 -16.395 1.00 12.14 H new ATOM 0 HB2 ARG A 31 1.467 -11.963 -16.012 1.00 41.14 H new ATOM 0 HB3 ARG A 31 0.115 -11.293 -16.903 1.00 41.14 H new ATOM 0 HG2 ARG A 31 0.080 -9.634 -15.390 1.00 42.42 H new ATOM 0 HG3 ARG A 31 -0.581 -10.792 -14.253 1.00 42.42 H new ATOM 0 HD2 ARG A 31 1.269 -10.596 -12.989 1.00 12.32 H new ATOM 0 HD3 ARG A 31 2.226 -11.257 -14.300 1.00 12.32 H new ATOM 0 HE ARG A 31 1.949 -8.415 -13.566 1.00 0.32 H new ATOM 0 HH11 ARG A 31 2.989 -10.790 -15.961 1.00 34.50 H new ATOM 0 HH12 ARG A 31 4.095 -9.670 -16.762 1.00 34.50 H new ATOM 0 HH21 ARG A 31 3.373 -6.982 -14.599 1.00 72.24 H new ATOM 0 HH22 ARG A 31 4.311 -7.522 -15.994 1.00 72.24 H new ATOM 455 N GLY A 32 1.103 -14.461 -16.742 1.00 21.05 N ATOM 456 CA GLY A 32 1.985 -15.610 -16.834 1.00 50.23 C ATOM 457 C GLY A 32 3.127 -15.546 -15.839 1.00 73.13 C ATOM 458 O GLY A 32 3.782 -16.552 -15.571 1.00 33.20 O ATOM 0 H GLY A 32 1.000 -13.929 -17.606 1.00 21.05 H new ATOM 0 HA2 GLY A 32 1.410 -16.520 -16.664 1.00 50.23 H new ATOM 0 HA3 GLY A 32 2.390 -15.673 -17.844 1.00 50.23 H new ATOM 462 N ASN A 33 3.367 -14.359 -15.292 1.00 31.02 N ATOM 463 CA ASN A 33 4.439 -14.167 -14.322 1.00 64.52 C ATOM 464 C ASN A 33 4.283 -15.122 -13.142 1.00 50.03 C ATOM 465 O ASN A 33 5.195 -15.279 -12.332 1.00 2.52 O ATOM 466 CB ASN A 33 4.452 -12.721 -13.824 1.00 44.11 C ATOM 467 CG ASN A 33 3.830 -12.577 -12.449 1.00 32.32 C ATOM 468 OD1 ASN A 33 2.655 -12.232 -12.320 1.00 3.31 O ATOM 469 ND2 ASN A 33 4.617 -12.843 -11.413 1.00 11.44 N ATOM 0 H ASN A 33 2.834 -13.516 -15.504 1.00 31.02 H new ATOM 0 HA ASN A 33 5.386 -14.382 -14.818 1.00 64.52 H new ATOM 0 HB2 ASN A 33 5.480 -12.359 -13.794 1.00 44.11 H new ATOM 0 HB3 ASN A 33 3.913 -12.091 -14.531 1.00 44.11 H new ATOM 0 HD21 ASN A 33 4.254 -12.765 -10.463 1.00 11.44 H new ATOM 0 HD22 ASN A 33 5.585 -13.126 -11.567 1.00 11.44 H new ATOM 476 N GLY A 34 3.119 -15.759 -13.053 1.00 41.23 N ATOM 477 CA GLY A 34 2.864 -16.690 -11.970 1.00 61.32 C ATOM 478 C GLY A 34 2.341 -16.002 -10.725 1.00 34.40 C ATOM 479 O GLY A 34 2.631 -16.424 -9.605 1.00 64.45 O ATOM 0 H GLY A 34 2.348 -15.647 -13.712 1.00 41.23 H new ATOM 0 HA2 GLY A 34 2.141 -17.437 -12.299 1.00 61.32 H new ATOM 0 HA3 GLY A 34 3.784 -17.222 -11.728 1.00 61.32 H new ATOM 483 N TYR A 35 1.568 -14.939 -10.919 1.00 30.50 N ATOM 484 CA TYR A 35 1.006 -14.189 -9.802 1.00 42.13 C ATOM 485 C TYR A 35 0.246 -12.963 -10.298 1.00 13.43 C ATOM 486 O TYR A 35 0.405 -12.539 -11.443 1.00 4.11 O ATOM 487 CB TYR A 35 2.115 -13.761 -8.839 1.00 53.32 C ATOM 488 CG TYR A 35 1.717 -12.623 -7.926 1.00 44.00 C ATOM 489 CD1 TYR A 35 1.051 -12.865 -6.731 1.00 71.13 C ATOM 490 CD2 TYR A 35 2.010 -11.306 -8.258 1.00 14.42 C ATOM 491 CE1 TYR A 35 0.685 -11.829 -5.895 1.00 4.45 C ATOM 492 CE2 TYR A 35 1.649 -10.263 -7.426 1.00 42.13 C ATOM 493 CZ TYR A 35 0.987 -10.529 -6.246 1.00 71.42 C ATOM 494 OH TYR A 35 0.626 -9.494 -5.415 1.00 33.24 O ATOM 0 H TYR A 35 1.316 -14.577 -11.839 1.00 30.50 H new ATOM 0 HA TYR A 35 0.307 -14.839 -9.275 1.00 42.13 H new ATOM 0 HB2 TYR A 35 2.408 -14.617 -8.232 1.00 53.32 H new ATOM 0 HB3 TYR A 35 2.991 -13.464 -9.416 1.00 53.32 H new ATOM 0 HD1 TYR A 35 0.815 -13.881 -6.451 1.00 71.13 H new ATOM 0 HD2 TYR A 35 2.528 -11.094 -9.181 1.00 14.42 H new ATOM 0 HE1 TYR A 35 0.165 -12.035 -4.971 1.00 4.45 H new ATOM 0 HE2 TYR A 35 1.884 -9.245 -7.699 1.00 42.13 H new ATOM 0 HH TYR A 35 -0.042 -9.809 -4.771 1.00 33.24 H new ATOM 504 N CYS A 36 -0.582 -12.396 -9.426 1.00 71.13 N ATOM 505 CA CYS A 36 -1.369 -11.218 -9.772 1.00 65.33 C ATOM 506 C CYS A 36 -0.477 -9.987 -9.898 1.00 45.54 C ATOM 507 O CYS A 36 -0.446 -9.136 -9.010 1.00 43.33 O ATOM 508 CB CYS A 36 -2.449 -10.973 -8.718 1.00 13.05 C ATOM 509 SG CYS A 36 -3.342 -9.398 -8.920 1.00 72.12 S ATOM 0 H CYS A 36 -0.725 -12.734 -8.474 1.00 71.13 H new ATOM 0 HA CYS A 36 -1.846 -11.400 -10.735 1.00 65.33 H new ATOM 0 HB2 CYS A 36 -3.167 -11.792 -8.752 1.00 13.05 H new ATOM 0 HB3 CYS A 36 -1.989 -10.993 -7.730 1.00 13.05 H new ATOM 0 HG CYS A 36 -4.095 -9.190 -7.881 1.00 72.12 H new ATOM 514 N GLY A 37 0.248 -9.899 -11.010 1.00 2.42 N ATOM 515 CA GLY A 37 1.131 -8.768 -11.232 1.00 73.34 C ATOM 516 C GLY A 37 0.441 -7.628 -11.955 1.00 2.01 C ATOM 517 O GLY A 37 -0.451 -7.852 -12.772 1.00 54.14 O ATOM 0 H GLY A 37 0.240 -10.590 -11.760 1.00 2.42 H new ATOM 0 HA2 GLY A 37 1.508 -8.411 -10.273 1.00 73.34 H new ATOM 0 HA3 GLY A 37 1.994 -9.093 -11.813 1.00 73.34 H new