USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=4 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 Single : A 13 THR OG1 : rot 180:sc= 0.0924 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 100:sc= -5.36! USER MOD Single : A 33 ASN : amide:sc= -5.53 K(o=-5.5,f=-11!) USER MOD Single : A 35 TYR OH : rot -84:sc= -2.19 USER MOD ----------------------------------------------------------------- ATOM 124 N ASP A 10 -1.101 -9.742 -3.067 1.00 22.03 N ATOM 125 CA ASP A 10 0.154 -10.284 -2.558 1.00 73.51 C ATOM 126 C ASP A 10 0.099 -10.452 -1.043 1.00 11.42 C ATOM 127 O ASP A 10 0.653 -9.642 -0.298 1.00 24.53 O ATOM 128 CB ASP A 10 1.321 -9.373 -2.941 1.00 73.02 C ATOM 129 CG ASP A 10 2.537 -10.152 -3.402 1.00 73.23 C ATOM 130 OD1 ASP A 10 2.634 -11.352 -3.069 1.00 63.14 O ATOM 131 OD2 ASP A 10 3.390 -9.562 -4.097 1.00 23.41 O ATOM 0 HA ASP A 10 0.306 -11.265 -3.009 1.00 73.51 H new ATOM 0 HB2 ASP A 10 1.004 -8.696 -3.735 1.00 73.02 H new ATOM 0 HB3 ASP A 10 1.592 -8.755 -2.085 1.00 73.02 H new ATOM 136 N LEU A 11 -0.574 -11.505 -0.593 1.00 62.10 N ATOM 137 CA LEU A 11 -0.702 -11.778 0.834 1.00 34.42 C ATOM 138 C LEU A 11 -0.380 -13.237 1.141 1.00 62.45 C ATOM 139 O LEU A 11 0.737 -13.567 1.538 1.00 13.45 O ATOM 140 CB LEU A 11 -2.117 -11.446 1.312 1.00 51.23 C ATOM 141 CG LEU A 11 -2.270 -10.148 2.105 1.00 1.32 C ATOM 142 CD1 LEU A 11 -1.331 -10.140 3.302 1.00 53.12 C ATOM 143 CD2 LEU A 11 -2.009 -8.943 1.213 1.00 70.25 C ATOM 0 H LEU A 11 -1.039 -12.184 -1.196 1.00 62.10 H new ATOM 0 HA LEU A 11 0.012 -11.148 1.364 1.00 34.42 H new ATOM 0 HB2 LEU A 11 -2.771 -11.395 0.441 1.00 51.23 H new ATOM 0 HB3 LEU A 11 -2.473 -12.270 1.930 1.00 51.23 H new ATOM 0 HG LEU A 11 -3.295 -10.088 2.472 1.00 1.32 H new ATOM 0 HD11 LEU A 11 -1.454 -9.208 3.855 1.00 53.12 H new ATOM 0 HD12 LEU A 11 -1.565 -10.982 3.954 1.00 53.12 H new ATOM 0 HD13 LEU A 11 -0.301 -10.224 2.957 1.00 53.12 H new ATOM 0 HD21 LEU A 11 -2.123 -8.028 1.795 1.00 70.25 H new ATOM 0 HD22 LEU A 11 -0.995 -8.997 0.816 1.00 70.25 H new ATOM 0 HD23 LEU A 11 -2.722 -8.939 0.389 1.00 70.25 H new ATOM 155 N GLY A 12 -1.366 -14.109 0.950 1.00 42.11 N ATOM 156 CA GLY A 12 -1.166 -15.523 1.209 1.00 54.13 C ATOM 157 C GLY A 12 -0.739 -16.284 -0.030 1.00 64.32 C ATOM 158 O GLY A 12 0.295 -15.983 -0.628 1.00 61.01 O ATOM 0 H GLY A 12 -2.299 -13.861 0.621 1.00 42.11 H new ATOM 0 HA2 GLY A 12 -0.410 -15.644 1.985 1.00 54.13 H new ATOM 0 HA3 GLY A 12 -2.090 -15.953 1.595 1.00 54.13 H new ATOM 162 N THR A 13 -1.534 -17.276 -0.418 1.00 33.54 N ATOM 163 CA THR A 13 -1.231 -18.085 -1.591 1.00 73.44 C ATOM 164 C THR A 13 -1.185 -17.230 -2.852 1.00 4.51 C ATOM 165 O THR A 13 -0.605 -17.627 -3.863 1.00 45.33 O ATOM 166 CB THR A 13 -2.270 -19.207 -1.784 1.00 44.21 C ATOM 167 OG1 THR A 13 -3.492 -18.861 -1.124 1.00 55.24 O ATOM 168 CG2 THR A 13 -1.748 -20.527 -1.237 1.00 11.01 C ATOM 0 H THR A 13 -2.394 -17.538 0.064 1.00 33.54 H new ATOM 0 HA THR A 13 -0.251 -18.532 -1.422 1.00 73.44 H new ATOM 0 HB THR A 13 -2.455 -19.322 -2.852 1.00 44.21 H new ATOM 0 HG1 THR A 13 -4.148 -19.578 -1.253 1.00 55.24 H new ATOM 0 HG21 THR A 13 -2.498 -21.304 -1.384 1.00 11.01 H new ATOM 0 HG22 THR A 13 -0.833 -20.802 -1.762 1.00 11.01 H new ATOM 0 HG23 THR A 13 -1.538 -20.422 -0.173 1.00 11.01 H new ATOM 176 N LEU A 14 -1.798 -16.053 -2.785 1.00 62.04 N ATOM 177 CA LEU A 14 -1.826 -15.139 -3.922 1.00 65.33 C ATOM 178 C LEU A 14 -0.412 -14.752 -4.344 1.00 2.30 C ATOM 179 O LEU A 14 -0.191 -14.293 -5.466 1.00 23.14 O ATOM 180 CB LEU A 14 -2.628 -13.885 -3.574 1.00 12.40 C ATOM 181 CG LEU A 14 -3.159 -13.077 -4.759 1.00 34.21 C ATOM 182 CD1 LEU A 14 -4.308 -12.181 -4.322 1.00 60.12 C ATOM 183 CD2 LEU A 14 -2.045 -12.252 -5.384 1.00 45.44 C ATOM 0 H LEU A 14 -2.282 -15.709 -1.956 1.00 62.04 H new ATOM 0 HA LEU A 14 -2.307 -15.650 -4.756 1.00 65.33 H new ATOM 0 HB2 LEU A 14 -3.474 -14.180 -2.953 1.00 12.40 H new ATOM 0 HB3 LEU A 14 -1.999 -13.233 -2.968 1.00 12.40 H new ATOM 0 HG LEU A 14 -3.533 -13.773 -5.510 1.00 34.21 H new ATOM 0 HD11 LEU A 14 -4.673 -11.614 -5.178 1.00 60.12 H new ATOM 0 HD12 LEU A 14 -5.116 -12.794 -3.922 1.00 60.12 H new ATOM 0 HD13 LEU A 14 -3.960 -11.492 -3.552 1.00 60.12 H new ATOM 0 HD21 LEU A 14 -2.441 -11.684 -6.226 1.00 45.44 H new ATOM 0 HD22 LEU A 14 -1.640 -11.565 -4.641 1.00 45.44 H new ATOM 0 HD23 LEU A 14 -1.254 -12.915 -5.734 1.00 45.44 H new ATOM 195 N LEU A 15 0.542 -14.941 -3.439 1.00 44.43 N ATOM 196 CA LEU A 15 1.936 -14.613 -3.718 1.00 4.12 C ATOM 197 C LEU A 15 2.327 -15.049 -5.126 1.00 65.31 C ATOM 198 O LEU A 15 3.169 -14.422 -5.770 1.00 72.44 O ATOM 199 CB LEU A 15 2.853 -15.281 -2.691 1.00 72.45 C ATOM 200 CG LEU A 15 3.744 -14.344 -1.876 1.00 42.23 C ATOM 201 CD1 LEU A 15 2.920 -13.583 -0.849 1.00 22.32 C ATOM 202 CD2 LEU A 15 4.859 -15.125 -1.196 1.00 71.12 C ATOM 0 H LEU A 15 0.376 -15.319 -2.506 1.00 44.43 H new ATOM 0 HA LEU A 15 2.050 -13.531 -3.648 1.00 4.12 H new ATOM 0 HB2 LEU A 15 2.235 -15.854 -2.000 1.00 72.45 H new ATOM 0 HB3 LEU A 15 3.491 -15.994 -3.213 1.00 72.45 H new ATOM 0 HG LEU A 15 4.196 -13.622 -2.556 1.00 42.23 H new ATOM 0 HD11 LEU A 15 3.571 -12.921 -0.278 1.00 22.32 H new ATOM 0 HD12 LEU A 15 2.159 -12.992 -1.359 1.00 22.32 H new ATOM 0 HD13 LEU A 15 2.439 -14.290 -0.173 1.00 22.32 H new ATOM 0 HD21 LEU A 15 5.483 -14.442 -0.620 1.00 71.12 H new ATOM 0 HD22 LEU A 15 4.426 -15.871 -0.529 1.00 71.12 H new ATOM 0 HD23 LEU A 15 5.467 -15.623 -1.951 1.00 71.12 H new ATOM 214 N PHE A 16 1.710 -16.127 -5.599 1.00 51.30 N ATOM 215 CA PHE A 16 1.992 -16.646 -6.932 1.00 23.41 C ATOM 216 C PHE A 16 0.833 -17.498 -7.441 1.00 31.15 C ATOM 217 O PHE A 16 -0.189 -17.639 -6.769 1.00 31.13 O ATOM 218 CB PHE A 16 3.280 -17.474 -6.918 1.00 15.53 C ATOM 219 CG PHE A 16 4.522 -16.646 -6.752 1.00 40.02 C ATOM 220 CD1 PHE A 16 4.869 -15.696 -7.699 1.00 55.32 C ATOM 221 CD2 PHE A 16 5.343 -16.818 -5.650 1.00 1.25 C ATOM 222 CE1 PHE A 16 6.012 -14.934 -7.550 1.00 13.43 C ATOM 223 CE2 PHE A 16 6.487 -16.058 -5.494 1.00 64.23 C ATOM 224 CZ PHE A 16 6.821 -15.114 -6.445 1.00 65.13 C ATOM 0 H PHE A 16 1.012 -16.658 -5.079 1.00 51.30 H new ATOM 0 HA PHE A 16 2.120 -15.798 -7.605 1.00 23.41 H new ATOM 0 HB2 PHE A 16 3.226 -18.201 -6.108 1.00 15.53 H new ATOM 0 HB3 PHE A 16 3.350 -18.038 -7.848 1.00 15.53 H new ATOM 0 HD1 PHE A 16 4.239 -15.549 -8.564 1.00 55.32 H new ATOM 0 HD2 PHE A 16 5.086 -17.555 -4.903 1.00 1.25 H new ATOM 0 HE1 PHE A 16 6.273 -14.198 -8.297 1.00 13.43 H new ATOM 0 HE2 PHE A 16 7.119 -16.202 -4.630 1.00 64.23 H new ATOM 0 HZ PHE A 16 7.713 -14.517 -6.325 1.00 65.13 H new ATOM 234 N ARG A 17 1.000 -18.063 -8.632 1.00 14.01 N ATOM 235 CA ARG A 17 -0.033 -18.899 -9.232 1.00 61.12 C ATOM 236 C ARG A 17 -1.382 -18.186 -9.226 1.00 43.22 C ATOM 237 O ARG A 17 -2.434 -18.824 -9.278 1.00 42.41 O ATOM 238 CB ARG A 17 -0.143 -20.228 -8.482 1.00 52.30 C ATOM 239 CG ARG A 17 -1.045 -21.241 -9.167 1.00 74.03 C ATOM 240 CD ARG A 17 -2.125 -21.752 -8.226 1.00 53.52 C ATOM 241 NE ARG A 17 -2.594 -23.083 -8.602 1.00 10.32 N ATOM 242 CZ ARG A 17 -3.311 -23.329 -9.693 1.00 5.20 C ATOM 243 NH1 ARG A 17 -3.638 -22.339 -10.512 1.00 14.01 N ATOM 244 NH2 ARG A 17 -3.700 -24.567 -9.967 1.00 71.21 N ATOM 0 H ARG A 17 1.840 -17.957 -9.200 1.00 14.01 H new ATOM 0 HA ARG A 17 0.250 -19.095 -10.266 1.00 61.12 H new ATOM 0 HB2 ARG A 17 0.853 -20.657 -8.372 1.00 52.30 H new ATOM 0 HB3 ARG A 17 -0.521 -20.038 -7.477 1.00 52.30 H new ATOM 0 HG2 ARG A 17 -1.509 -20.784 -10.041 1.00 74.03 H new ATOM 0 HG3 ARG A 17 -0.447 -22.079 -9.525 1.00 74.03 H new ATOM 0 HD2 ARG A 17 -1.736 -21.779 -7.208 1.00 53.52 H new ATOM 0 HD3 ARG A 17 -2.965 -21.058 -8.228 1.00 53.52 H new ATOM 0 HE ARG A 17 -2.358 -23.867 -7.993 1.00 10.32 H new ATOM 0 HH11 ARG A 17 -3.339 -21.386 -10.305 1.00 14.01 H new ATOM 0 HH12 ARG A 17 -4.189 -22.530 -11.349 1.00 14.01 H new ATOM 0 HH21 ARG A 17 -3.449 -25.331 -9.340 1.00 71.21 H new ATOM 0 HH22 ARG A 17 -4.250 -24.755 -10.805 1.00 71.21 H new ATOM 258 N CYS A 18 -1.343 -16.859 -9.162 1.00 33.12 N ATOM 259 CA CYS A 18 -2.561 -16.058 -9.148 1.00 33.12 C ATOM 260 C CYS A 18 -3.782 -16.919 -9.459 1.00 32.14 C ATOM 261 O CYS A 18 -3.950 -17.395 -10.582 1.00 3.52 O ATOM 262 CB CYS A 18 -2.457 -14.916 -10.161 1.00 35.40 C ATOM 263 SG CYS A 18 -1.901 -15.439 -11.815 1.00 55.43 S ATOM 0 H CYS A 18 -0.481 -16.316 -9.119 1.00 33.12 H new ATOM 0 HA CYS A 18 -2.679 -15.639 -8.149 1.00 33.12 H new ATOM 0 HB2 CYS A 18 -3.431 -14.435 -10.252 1.00 35.40 H new ATOM 0 HB3 CYS A 18 -1.766 -14.166 -9.777 1.00 35.40 H new ATOM 268 N ARG A 19 -4.632 -17.115 -8.456 1.00 0.13 N ATOM 269 CA ARG A 19 -5.837 -17.919 -8.621 1.00 62.01 C ATOM 270 C ARG A 19 -6.783 -17.278 -9.632 1.00 74.50 C ATOM 271 O ARG A 19 -7.704 -17.925 -10.131 1.00 74.22 O ATOM 272 CB ARG A 19 -6.549 -18.092 -7.278 1.00 43.31 C ATOM 273 CG ARG A 19 -5.737 -17.599 -6.091 1.00 33.51 C ATOM 274 CD ARG A 19 -4.476 -18.426 -5.897 1.00 64.03 C ATOM 275 NE ARG A 19 -4.522 -19.680 -6.645 1.00 54.53 N ATOM 276 CZ ARG A 19 -5.068 -20.796 -6.175 1.00 43.13 C ATOM 277 NH1 ARG A 19 -5.610 -20.814 -4.966 1.00 32.44 N ATOM 278 NH2 ARG A 19 -5.072 -21.897 -6.916 1.00 44.31 N ATOM 0 H ARG A 19 -4.508 -16.728 -7.520 1.00 0.13 H new ATOM 0 HA ARG A 19 -5.541 -18.899 -8.996 1.00 62.01 H new ATOM 0 HB2 ARG A 19 -7.497 -17.555 -7.307 1.00 43.31 H new ATOM 0 HB3 ARG A 19 -6.784 -19.147 -7.134 1.00 43.31 H new ATOM 0 HG2 ARG A 19 -5.468 -16.553 -6.242 1.00 33.51 H new ATOM 0 HG3 ARG A 19 -6.346 -17.645 -5.188 1.00 33.51 H new ATOM 0 HD2 ARG A 19 -3.610 -17.846 -6.215 1.00 64.03 H new ATOM 0 HD3 ARG A 19 -4.343 -18.641 -4.837 1.00 64.03 H new ATOM 0 HE ARG A 19 -4.113 -19.700 -7.579 1.00 54.53 H new ATOM 0 HH11 ARG A 19 -5.609 -19.970 -4.394 1.00 32.44 H new ATOM 0 HH12 ARG A 19 -6.029 -21.672 -4.608 1.00 32.44 H new ATOM 0 HH21 ARG A 19 -4.656 -21.887 -7.847 1.00 44.31 H new ATOM 0 HH22 ARG A 19 -5.491 -22.754 -6.554 1.00 44.31 H new ATOM 292 N ARG A 20 -6.550 -16.004 -9.928 1.00 70.25 N ATOM 293 CA ARG A 20 -7.383 -15.276 -10.878 1.00 44.21 C ATOM 294 C ARG A 20 -7.109 -13.776 -10.802 1.00 74.53 C ATOM 295 O ARG A 20 -6.540 -13.288 -9.826 1.00 52.33 O ATOM 296 CB ARG A 20 -8.863 -15.550 -10.606 1.00 1.30 C ATOM 297 CG ARG A 20 -9.219 -15.557 -9.128 1.00 72.24 C ATOM 298 CD ARG A 20 -10.669 -15.156 -8.903 1.00 5.21 C ATOM 299 NE ARG A 20 -11.546 -16.317 -8.787 1.00 75.23 N ATOM 300 CZ ARG A 20 -12.872 -16.245 -8.840 1.00 2.30 C ATOM 301 NH1 ARG A 20 -13.469 -15.073 -9.006 1.00 2.40 N ATOM 302 NH2 ARG A 20 -13.603 -17.346 -8.727 1.00 63.41 N ATOM 0 H ARG A 20 -5.792 -15.454 -9.524 1.00 70.25 H new ATOM 0 HA ARG A 20 -7.135 -15.623 -11.881 1.00 44.21 H new ATOM 0 HB2 ARG A 20 -9.463 -14.794 -11.112 1.00 1.30 H new ATOM 0 HB3 ARG A 20 -9.131 -16.513 -11.040 1.00 1.30 H new ATOM 0 HG2 ARG A 20 -9.047 -16.551 -8.716 1.00 72.24 H new ATOM 0 HG3 ARG A 20 -8.563 -14.872 -8.591 1.00 72.24 H new ATOM 0 HD2 ARG A 20 -10.742 -14.554 -7.997 1.00 5.21 H new ATOM 0 HD3 ARG A 20 -11.004 -14.530 -9.730 1.00 5.21 H new ATOM 0 HE ARG A 20 -11.118 -17.234 -8.658 1.00 75.23 H new ATOM 0 HH11 ARG A 20 -12.910 -14.224 -9.093 1.00 2.40 H new ATOM 0 HH12 ARG A 20 -14.487 -15.020 -9.046 1.00 2.40 H new ATOM 0 HH21 ARG A 20 -13.148 -18.250 -8.599 1.00 63.41 H new ATOM 0 HH22 ARG A 20 -14.621 -17.289 -8.768 1.00 63.41 H new ATOM 316 N ASP A 21 -7.519 -13.053 -11.839 1.00 5.15 N ATOM 317 CA ASP A 21 -7.319 -11.609 -11.890 1.00 24.25 C ATOM 318 C ASP A 21 -7.770 -10.952 -10.589 1.00 50.10 C ATOM 319 O ASP A 21 -7.155 -9.995 -10.119 1.00 43.35 O ATOM 320 CB ASP A 21 -8.082 -11.009 -13.071 1.00 11.41 C ATOM 321 CG ASP A 21 -7.328 -11.148 -14.379 1.00 31.43 C ATOM 322 OD1 ASP A 21 -6.721 -12.217 -14.603 1.00 1.33 O ATOM 323 OD2 ASP A 21 -7.346 -10.190 -15.179 1.00 10.13 O ATOM 0 H ASP A 21 -7.991 -13.443 -12.655 1.00 5.15 H new ATOM 0 HA ASP A 21 -6.254 -11.418 -12.022 1.00 24.25 H new ATOM 0 HB2 ASP A 21 -9.051 -11.499 -13.160 1.00 11.41 H new ATOM 0 HB3 ASP A 21 -8.275 -9.954 -12.877 1.00 11.41 H new ATOM 328 N SER A 22 -8.849 -11.472 -10.013 1.00 11.44 N ATOM 329 CA SER A 22 -9.386 -10.932 -8.769 1.00 31.22 C ATOM 330 C SER A 22 -8.280 -10.745 -7.735 1.00 45.45 C ATOM 331 O SER A 22 -8.380 -9.897 -6.849 1.00 14.43 O ATOM 332 CB SER A 22 -10.468 -11.859 -8.211 1.00 52.04 C ATOM 333 OG SER A 22 -11.488 -11.120 -7.561 1.00 44.34 O ATOM 0 H SER A 22 -9.368 -12.266 -10.387 1.00 11.44 H new ATOM 0 HA SER A 22 -9.826 -9.959 -8.985 1.00 31.22 H new ATOM 0 HB2 SER A 22 -10.900 -12.447 -9.021 1.00 52.04 H new ATOM 0 HB3 SER A 22 -10.021 -12.563 -7.509 1.00 52.04 H new ATOM 0 HG SER A 22 -12.168 -11.735 -7.215 1.00 44.34 H new ATOM 339 N ASP A 23 -7.224 -11.542 -7.857 1.00 71.10 N ATOM 340 CA ASP A 23 -6.097 -11.465 -6.935 1.00 0.40 C ATOM 341 C ASP A 23 -5.661 -10.017 -6.731 1.00 23.25 C ATOM 342 O ASP A 23 -5.532 -9.550 -5.598 1.00 73.24 O ATOM 343 CB ASP A 23 -4.924 -12.295 -7.459 1.00 10.32 C ATOM 344 CG ASP A 23 -5.172 -13.786 -7.341 1.00 4.33 C ATOM 345 OD1 ASP A 23 -5.669 -14.223 -6.282 1.00 11.13 O ATOM 346 OD2 ASP A 23 -4.869 -14.515 -8.308 1.00 23.45 O ATOM 0 H ASP A 23 -7.125 -12.249 -8.586 1.00 71.10 H new ATOM 0 HA ASP A 23 -6.416 -11.869 -5.974 1.00 0.40 H new ATOM 0 HB2 ASP A 23 -4.741 -12.042 -8.503 1.00 10.32 H new ATOM 0 HB3 ASP A 23 -4.022 -12.035 -6.905 1.00 10.32 H new ATOM 351 N CYS A 24 -5.433 -9.312 -7.833 1.00 41.24 N ATOM 352 CA CYS A 24 -5.009 -7.918 -7.777 1.00 33.05 C ATOM 353 C CYS A 24 -6.145 -6.987 -8.190 1.00 15.11 C ATOM 354 O CYS A 24 -6.408 -6.775 -9.374 1.00 31.00 O ATOM 355 CB CYS A 24 -3.797 -7.694 -8.682 1.00 63.32 C ATOM 356 SG CYS A 24 -2.193 -7.910 -7.845 1.00 34.21 S ATOM 0 H CYS A 24 -5.535 -9.683 -8.777 1.00 41.24 H new ATOM 0 HA CYS A 24 -4.732 -7.690 -6.748 1.00 33.05 H new ATOM 0 HB2 CYS A 24 -3.852 -8.386 -9.523 1.00 63.32 H new ATOM 0 HB3 CYS A 24 -3.847 -6.686 -9.095 1.00 63.32 H new ATOM 361 N PRO A 25 -6.836 -6.417 -7.191 1.00 51.24 N ATOM 362 CA PRO A 25 -7.955 -5.499 -7.426 1.00 5.41 C ATOM 363 C PRO A 25 -7.497 -4.163 -8.003 1.00 71.40 C ATOM 364 O PRO A 25 -8.245 -3.495 -8.715 1.00 70.03 O ATOM 365 CB PRO A 25 -8.551 -5.302 -6.030 1.00 5.32 C ATOM 366 CG PRO A 25 -7.422 -5.570 -5.095 1.00 31.21 C ATOM 367 CD PRO A 25 -6.578 -6.624 -5.757 1.00 31.24 C ATOM 0 HA PRO A 25 -8.662 -5.896 -8.154 1.00 5.41 H new ATOM 0 HB2 PRO A 25 -8.938 -4.291 -5.904 1.00 5.32 H new ATOM 0 HB3 PRO A 25 -9.382 -5.986 -5.854 1.00 5.32 H new ATOM 0 HG2 PRO A 25 -6.843 -4.665 -4.912 1.00 31.21 H new ATOM 0 HG3 PRO A 25 -7.789 -5.914 -4.128 1.00 31.21 H new ATOM 0 HD2 PRO A 25 -5.522 -6.502 -5.517 1.00 31.24 H new ATOM 0 HD3 PRO A 25 -6.864 -7.626 -5.438 1.00 31.24 H new ATOM 375 N GLY A 26 -6.263 -3.780 -7.691 1.00 24.52 N ATOM 376 CA GLY A 26 -5.727 -2.526 -8.187 1.00 60.43 C ATOM 377 C GLY A 26 -5.563 -2.522 -9.694 1.00 62.32 C ATOM 378 O GLY A 26 -6.547 -2.535 -10.433 1.00 12.05 O ATOM 0 H GLY A 26 -5.625 -4.316 -7.103 1.00 24.52 H new ATOM 0 HA2 GLY A 26 -6.388 -1.711 -7.894 1.00 60.43 H new ATOM 0 HA3 GLY A 26 -4.761 -2.337 -7.719 1.00 60.43 H new ATOM 382 N ALA A 27 -4.315 -2.503 -10.152 1.00 13.30 N ATOM 383 CA ALA A 27 -4.026 -2.497 -11.581 1.00 23.05 C ATOM 384 C ALA A 27 -3.537 -3.864 -12.047 1.00 72.21 C ATOM 385 O ALA A 27 -4.145 -4.488 -12.918 1.00 3.02 O ATOM 386 CB ALA A 27 -2.994 -1.427 -11.906 1.00 14.33 C ATOM 0 H ALA A 27 -3.489 -2.492 -9.554 1.00 13.30 H new ATOM 0 HA ALA A 27 -4.950 -2.269 -12.113 1.00 23.05 H new ATOM 0 HB1 ALA A 27 -2.788 -1.434 -12.976 1.00 14.33 H new ATOM 0 HB2 ALA A 27 -3.380 -0.449 -11.617 1.00 14.33 H new ATOM 0 HB3 ALA A 27 -2.074 -1.630 -11.358 1.00 14.33 H new ATOM 392 N CYS A 28 -2.436 -4.325 -11.463 1.00 50.32 N ATOM 393 CA CYS A 28 -1.865 -5.618 -11.820 1.00 5.35 C ATOM 394 C CYS A 28 -2.953 -6.681 -11.935 1.00 14.42 C ATOM 395 O CYS A 28 -4.029 -6.547 -11.350 1.00 71.54 O ATOM 396 CB CYS A 28 -0.828 -6.045 -10.779 1.00 2.14 C ATOM 397 SG CYS A 28 -1.321 -5.710 -9.057 1.00 71.52 S ATOM 0 H CYS A 28 -1.921 -3.822 -10.740 1.00 50.32 H new ATOM 0 HA CYS A 28 -1.378 -5.516 -12.790 1.00 5.35 H new ATOM 0 HB2 CYS A 28 -0.636 -7.112 -10.890 1.00 2.14 H new ATOM 0 HB3 CYS A 28 0.110 -5.529 -10.984 1.00 2.14 H new ATOM 0 HG CYS A 28 -1.762 -6.804 -8.511 1.00 71.52 H new ATOM 402 N ILE A 29 -2.666 -7.734 -12.692 1.00 31.24 N ATOM 403 CA ILE A 29 -3.620 -8.820 -12.882 1.00 43.03 C ATOM 404 C ILE A 29 -2.907 -10.162 -13.006 1.00 22.31 C ATOM 405 O ILE A 29 -1.689 -10.217 -13.177 1.00 63.42 O ATOM 406 CB ILE A 29 -4.487 -8.594 -14.135 1.00 65.52 C ATOM 407 CG1 ILE A 29 -3.609 -8.196 -15.324 1.00 14.32 C ATOM 408 CG2 ILE A 29 -5.539 -7.530 -13.866 1.00 54.21 C ATOM 409 CD1 ILE A 29 -4.398 -7.848 -16.567 1.00 11.42 C ATOM 0 H ILE A 29 -1.781 -7.859 -13.184 1.00 31.24 H new ATOM 0 HA ILE A 29 -4.263 -8.833 -12.002 1.00 43.03 H new ATOM 0 HB ILE A 29 -4.996 -9.526 -14.380 1.00 65.52 H new ATOM 0 HG12 ILE A 29 -2.995 -7.341 -15.042 1.00 14.32 H new ATOM 0 HG13 ILE A 29 -2.928 -9.016 -15.553 1.00 14.32 H new ATOM 0 HG21 ILE A 29 -6.144 -7.382 -14.761 1.00 54.21 H new ATOM 0 HG22 ILE A 29 -6.179 -7.851 -13.044 1.00 54.21 H new ATOM 0 HG23 ILE A 29 -5.049 -6.593 -13.600 1.00 54.21 H new ATOM 0 HD11 ILE A 29 -3.712 -7.576 -17.369 1.00 11.42 H new ATOM 0 HD12 ILE A 29 -4.992 -8.709 -16.874 1.00 11.42 H new ATOM 0 HD13 ILE A 29 -5.060 -7.008 -16.355 1.00 11.42 H new ATOM 421 N CYS A 30 -3.674 -11.244 -12.920 1.00 12.34 N ATOM 422 CA CYS A 30 -3.118 -12.587 -13.023 1.00 63.20 C ATOM 423 C CYS A 30 -2.686 -12.888 -14.455 1.00 74.55 C ATOM 424 O CYS A 30 -3.482 -12.783 -15.389 1.00 44.53 O ATOM 425 CB CYS A 30 -4.143 -13.624 -12.559 1.00 1.43 C ATOM 426 SG CYS A 30 -3.733 -15.336 -13.026 1.00 52.14 S ATOM 0 H CYS A 30 -4.684 -11.216 -12.779 1.00 12.34 H new ATOM 0 HA CYS A 30 -2.241 -12.640 -12.378 1.00 63.20 H new ATOM 0 HB2 CYS A 30 -4.236 -13.567 -11.474 1.00 1.43 H new ATOM 0 HB3 CYS A 30 -5.117 -13.368 -12.976 1.00 1.43 H new ATOM 431 N ARG A 31 -1.422 -13.265 -14.620 1.00 55.42 N ATOM 432 CA ARG A 31 -0.885 -13.580 -15.938 1.00 61.41 C ATOM 433 C ARG A 31 -0.035 -14.847 -15.890 1.00 35.15 C ATOM 434 O ARG A 31 0.157 -15.437 -14.827 1.00 72.55 O ATOM 435 CB ARG A 31 -0.049 -12.413 -16.465 1.00 4.45 C ATOM 436 CG ARG A 31 -0.006 -11.221 -15.522 1.00 45.11 C ATOM 437 CD ARG A 31 1.312 -11.157 -14.765 1.00 35.14 C ATOM 438 NE ARG A 31 2.081 -9.963 -15.104 1.00 71.10 N ATOM 439 CZ ARG A 31 2.936 -9.903 -16.119 1.00 75.52 C ATOM 440 NH1 ARG A 31 3.129 -10.964 -16.891 1.00 33.44 N ATOM 441 NH2 ARG A 31 3.599 -8.781 -16.365 1.00 13.33 N ATOM 0 H ARG A 31 -0.751 -13.360 -13.857 1.00 55.42 H new ATOM 0 HA ARG A 31 -1.724 -13.750 -16.613 1.00 61.41 H new ATOM 0 HB2 ARG A 31 0.969 -12.759 -16.647 1.00 4.45 H new ATOM 0 HB3 ARG A 31 -0.453 -12.092 -17.425 1.00 4.45 H new ATOM 0 HG2 ARG A 31 -0.146 -10.301 -16.090 1.00 45.11 H new ATOM 0 HG3 ARG A 31 -0.831 -11.286 -14.813 1.00 45.11 H new ATOM 0 HD2 ARG A 31 1.115 -11.169 -13.693 1.00 35.14 H new ATOM 0 HD3 ARG A 31 1.903 -12.045 -14.990 1.00 35.14 H new ATOM 0 HE ARG A 31 1.955 -9.129 -14.530 1.00 71.10 H new ATOM 0 HH11 ARG A 31 2.620 -11.829 -16.706 1.00 33.44 H new ATOM 0 HH12 ARG A 31 3.786 -10.915 -17.670 1.00 33.44 H new ATOM 0 HH21 ARG A 31 3.453 -7.962 -15.774 1.00 13.33 H new ATOM 0 HH22 ARG A 31 4.255 -8.737 -17.145 1.00 13.33 H new ATOM 455 N GLY A 32 0.470 -15.259 -17.048 1.00 63.31 N ATOM 456 CA GLY A 32 1.292 -16.453 -17.116 1.00 24.32 C ATOM 457 C GLY A 32 2.509 -16.371 -16.216 1.00 65.10 C ATOM 458 O GLY A 32 3.149 -17.383 -15.932 1.00 10.20 O ATOM 0 H GLY A 32 0.325 -14.787 -17.941 1.00 63.31 H new ATOM 0 HA2 GLY A 32 0.693 -17.319 -16.834 1.00 24.32 H new ATOM 0 HA3 GLY A 32 1.615 -16.610 -18.145 1.00 24.32 H new ATOM 462 N ASN A 33 2.831 -15.162 -15.768 1.00 4.03 N ATOM 463 CA ASN A 33 3.982 -14.951 -14.897 1.00 31.14 C ATOM 464 C ASN A 33 3.826 -15.727 -13.592 1.00 51.12 C ATOM 465 O ASN A 33 4.744 -15.778 -12.775 1.00 33.24 O ATOM 466 CB ASN A 33 4.156 -13.461 -14.599 1.00 0.52 C ATOM 467 CG ASN A 33 3.725 -13.098 -13.191 1.00 25.14 C ATOM 468 OD1 ASN A 33 2.580 -12.711 -12.960 1.00 52.21 O ATOM 469 ND2 ASN A 33 4.645 -13.222 -12.241 1.00 31.55 N ATOM 0 H ASN A 33 2.311 -14.314 -15.993 1.00 4.03 H new ATOM 0 HA ASN A 33 4.869 -15.317 -15.414 1.00 31.14 H new ATOM 0 HB2 ASN A 33 5.201 -13.185 -14.738 1.00 0.52 H new ATOM 0 HB3 ASN A 33 3.575 -12.880 -15.315 1.00 0.52 H new ATOM 0 HD21 ASN A 33 4.414 -12.993 -11.274 1.00 31.55 H new ATOM 0 HD22 ASN A 33 5.582 -13.547 -12.478 1.00 31.55 H new ATOM 476 N GLY A 34 2.656 -16.331 -13.405 1.00 10.50 N ATOM 477 CA GLY A 34 2.401 -17.096 -12.199 1.00 32.12 C ATOM 478 C GLY A 34 2.112 -16.212 -11.001 1.00 63.55 C ATOM 479 O GLY A 34 2.546 -16.504 -9.887 1.00 21.42 O ATOM 0 H GLY A 34 1.881 -16.304 -14.067 1.00 10.50 H new ATOM 0 HA2 GLY A 34 1.555 -17.762 -12.367 1.00 32.12 H new ATOM 0 HA3 GLY A 34 3.264 -17.725 -11.982 1.00 32.12 H new ATOM 483 N TYR A 35 1.380 -15.129 -11.231 1.00 53.52 N ATOM 484 CA TYR A 35 1.037 -14.197 -10.163 1.00 43.10 C ATOM 485 C TYR A 35 0.261 -13.003 -10.710 1.00 13.13 C ATOM 486 O TYR A 35 0.288 -12.725 -11.909 1.00 63.41 O ATOM 487 CB TYR A 35 2.303 -13.714 -9.453 1.00 64.43 C ATOM 488 CG TYR A 35 2.060 -12.577 -8.487 1.00 50.14 C ATOM 489 CD1 TYR A 35 1.419 -12.795 -7.274 1.00 41.51 C ATOM 490 CD2 TYR A 35 2.472 -11.284 -8.788 1.00 20.30 C ATOM 491 CE1 TYR A 35 1.194 -11.758 -6.389 1.00 50.02 C ATOM 492 CE2 TYR A 35 2.252 -10.242 -7.908 1.00 45.14 C ATOM 493 CZ TYR A 35 1.613 -10.484 -6.711 1.00 13.34 C ATOM 494 OH TYR A 35 1.392 -9.449 -5.831 1.00 54.31 O ATOM 0 H TYR A 35 1.012 -14.874 -12.148 1.00 53.52 H new ATOM 0 HA TYR A 35 0.404 -14.722 -9.447 1.00 43.10 H new ATOM 0 HB2 TYR A 35 2.747 -14.550 -8.913 1.00 64.43 H new ATOM 0 HB3 TYR A 35 3.029 -13.395 -10.201 1.00 64.43 H new ATOM 0 HD1 TYR A 35 1.091 -13.792 -7.018 1.00 41.51 H new ATOM 0 HD2 TYR A 35 2.972 -11.091 -9.725 1.00 20.30 H new ATOM 0 HE1 TYR A 35 0.693 -11.944 -5.451 1.00 50.02 H new ATOM 0 HE2 TYR A 35 2.579 -9.243 -8.157 1.00 45.14 H new ATOM 0 HH TYR A 35 0.487 -9.096 -5.961 1.00 54.31 H new ATOM 504 N CYS A 36 -0.432 -12.299 -9.821 1.00 5.44 N ATOM 505 CA CYS A 36 -1.216 -11.134 -10.211 1.00 15.31 C ATOM 506 C CYS A 36 -0.308 -9.959 -10.564 1.00 33.31 C ATOM 507 O CYS A 36 -0.237 -8.974 -9.831 1.00 24.02 O ATOM 508 CB CYS A 36 -2.170 -10.734 -9.083 1.00 71.22 C ATOM 509 SG CYS A 36 -1.358 -9.898 -7.683 1.00 65.24 S ATOM 0 H CYS A 36 -0.466 -12.516 -8.825 1.00 5.44 H new ATOM 0 HA CYS A 36 -1.798 -11.399 -11.094 1.00 15.31 H new ATOM 0 HB2 CYS A 36 -2.939 -10.076 -9.488 1.00 71.22 H new ATOM 0 HB3 CYS A 36 -2.675 -11.627 -8.715 1.00 71.22 H new ATOM 514 N GLY A 37 0.384 -10.072 -11.693 1.00 61.35 N ATOM 515 CA GLY A 37 1.278 -9.014 -12.125 1.00 2.44 C ATOM 516 C GLY A 37 0.586 -7.995 -13.008 1.00 45.52 C ATOM 517 O GLY A 37 -0.068 -8.354 -13.986 1.00 75.23 O ATOM 0 H GLY A 37 0.341 -10.878 -12.317 1.00 61.35 H new ATOM 0 HA2 GLY A 37 1.691 -8.511 -11.250 1.00 2.44 H new ATOM 0 HA3 GLY A 37 2.117 -9.450 -12.667 1.00 2.44 H new