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 -140:sc= 0.116 USER MOD Single : A 22 SER OG : rot 180:sc= -0.373 USER MOD Single : A 28 CYS SG : rot 180:sc= 0.07 USER MOD Single : A 33 ASN : amide:sc= -5.15! C(o=-5.2!,f=-11!) USER MOD Single : A 35 TYR OH : rot -12:sc= -0.659 USER MOD ----------------------------------------------------------------- ATOM 124 N ASP A 10 -0.243 -9.499 -2.797 1.00 50.00 N ATOM 125 CA ASP A 10 0.927 -10.209 -2.293 1.00 34.32 C ATOM 126 C ASP A 10 0.840 -10.394 -0.781 1.00 61.41 C ATOM 127 O ASP A 10 1.521 -9.705 -0.021 1.00 24.45 O ATOM 128 CB ASP A 10 2.205 -9.451 -2.654 1.00 70.41 C ATOM 129 CG ASP A 10 3.450 -10.125 -2.112 1.00 63.45 C ATOM 130 OD1 ASP A 10 3.965 -11.047 -2.781 1.00 1.53 O ATOM 131 OD2 ASP A 10 3.911 -9.731 -1.021 1.00 34.32 O ATOM 0 HA ASP A 10 0.954 -11.193 -2.761 1.00 34.32 H new ATOM 0 HB2 ASP A 10 2.282 -9.370 -3.738 1.00 70.41 H new ATOM 0 HB3 ASP A 10 2.145 -8.436 -2.262 1.00 70.41 H new ATOM 136 N LEU A 11 -0.002 -11.328 -0.352 1.00 12.42 N ATOM 137 CA LEU A 11 -0.179 -11.603 1.070 1.00 71.02 C ATOM 138 C LEU A 11 -0.157 -13.104 1.341 1.00 73.05 C ATOM 139 O LEU A 11 0.864 -13.657 1.745 1.00 22.42 O ATOM 140 CB LEU A 11 -1.496 -11.003 1.566 1.00 41.13 C ATOM 141 CG LEU A 11 -1.903 -11.366 2.994 1.00 10.23 C ATOM 142 CD1 LEU A 11 -1.822 -10.146 3.899 1.00 44.13 C ATOM 143 CD2 LEU A 11 -3.306 -11.955 3.016 1.00 62.24 C ATOM 0 H LEU A 11 -0.573 -11.907 -0.968 1.00 12.42 H new ATOM 0 HA LEU A 11 0.649 -11.143 1.610 1.00 71.02 H new ATOM 0 HB2 LEU A 11 -1.428 -9.918 1.494 1.00 41.13 H new ATOM 0 HB3 LEU A 11 -2.292 -11.318 0.891 1.00 41.13 H new ATOM 0 HG LEU A 11 -1.209 -12.118 3.368 1.00 10.23 H new ATOM 0 HD11 LEU A 11 -2.115 -10.424 4.911 1.00 44.13 H new ATOM 0 HD12 LEU A 11 -0.800 -9.767 3.908 1.00 44.13 H new ATOM 0 HD13 LEU A 11 -2.493 -9.372 3.527 1.00 44.13 H new ATOM 0 HD21 LEU A 11 -3.579 -12.207 4.041 1.00 62.24 H new ATOM 0 HD22 LEU A 11 -4.013 -11.225 2.622 1.00 62.24 H new ATOM 0 HD23 LEU A 11 -3.333 -12.855 2.401 1.00 62.24 H new ATOM 155 N GLY A 12 -1.292 -13.758 1.112 1.00 32.10 N ATOM 156 CA GLY A 12 -1.381 -15.189 1.335 1.00 72.44 C ATOM 157 C GLY A 12 -1.057 -15.991 0.090 1.00 63.13 C ATOM 158 O GLY A 12 -0.015 -15.788 -0.535 1.00 72.24 O ATOM 0 H GLY A 12 -2.151 -13.322 0.776 1.00 32.10 H new ATOM 0 HA2 GLY A 12 -0.696 -15.472 2.134 1.00 72.44 H new ATOM 0 HA3 GLY A 12 -2.387 -15.439 1.673 1.00 72.44 H new ATOM 162 N THR A 13 -1.950 -16.907 -0.272 1.00 62.01 N ATOM 163 CA THR A 13 -1.752 -17.744 -1.448 1.00 72.35 C ATOM 164 C THR A 13 -1.605 -16.898 -2.708 1.00 15.34 C ATOM 165 O THR A 13 -0.831 -17.231 -3.605 1.00 41.15 O ATOM 166 CB THR A 13 -2.921 -18.730 -1.639 1.00 43.34 C ATOM 167 OG1 THR A 13 -4.058 -18.293 -0.886 1.00 65.30 O ATOM 168 CG2 THR A 13 -2.523 -20.131 -1.202 1.00 35.44 C ATOM 0 H THR A 13 -2.818 -17.088 0.233 1.00 62.01 H new ATOM 0 HA THR A 13 -0.834 -18.307 -1.283 1.00 72.35 H new ATOM 0 HB THR A 13 -3.177 -18.757 -2.698 1.00 43.34 H new ATOM 0 HG1 THR A 13 -4.497 -19.068 -0.477 1.00 65.30 H new ATOM 0 HG21 THR A 13 -3.364 -20.810 -1.346 1.00 35.44 H new ATOM 0 HG22 THR A 13 -1.676 -20.471 -1.798 1.00 35.44 H new ATOM 0 HG23 THR A 13 -2.244 -20.118 -0.149 1.00 35.44 H new ATOM 176 N LEU A 14 -2.353 -15.801 -2.768 1.00 22.12 N ATOM 177 CA LEU A 14 -2.305 -14.905 -3.918 1.00 12.11 C ATOM 178 C LEU A 14 -0.886 -14.400 -4.157 1.00 23.42 C ATOM 179 O LEU A 14 -0.563 -13.911 -5.240 1.00 73.34 O ATOM 180 CB LEU A 14 -3.251 -13.721 -3.706 1.00 64.14 C ATOM 181 CG LEU A 14 -3.212 -12.632 -4.779 1.00 11.44 C ATOM 182 CD1 LEU A 14 -2.065 -11.668 -4.519 1.00 43.22 C ATOM 183 CD2 LEU A 14 -3.089 -13.250 -6.163 1.00 62.14 C ATOM 0 H LEU A 14 -2.999 -15.511 -2.034 1.00 22.12 H new ATOM 0 HA LEU A 14 -2.624 -15.465 -4.797 1.00 12.11 H new ATOM 0 HB2 LEU A 14 -4.270 -14.103 -3.641 1.00 64.14 H new ATOM 0 HB3 LEU A 14 -3.019 -13.264 -2.744 1.00 64.14 H new ATOM 0 HG LEU A 14 -4.147 -12.073 -4.736 1.00 11.44 H new ATOM 0 HD11 LEU A 14 -2.053 -10.900 -5.292 1.00 43.22 H new ATOM 0 HD12 LEU A 14 -2.198 -11.199 -3.544 1.00 43.22 H new ATOM 0 HD13 LEU A 14 -1.121 -12.213 -4.534 1.00 43.22 H new ATOM 0 HD21 LEU A 14 -3.063 -12.460 -6.913 1.00 62.14 H new ATOM 0 HD22 LEU A 14 -2.171 -13.835 -6.220 1.00 62.14 H new ATOM 0 HD23 LEU A 14 -3.945 -13.899 -6.349 1.00 62.14 H new ATOM 195 N LEU A 15 -0.040 -14.524 -3.140 1.00 35.34 N ATOM 196 CA LEU A 15 1.346 -14.083 -3.239 1.00 44.01 C ATOM 197 C LEU A 15 1.963 -14.518 -4.565 1.00 34.42 C ATOM 198 O LEU A 15 2.867 -13.865 -5.086 1.00 14.43 O ATOM 199 CB LEU A 15 2.165 -14.643 -2.075 1.00 3.03 C ATOM 200 CG LEU A 15 3.617 -14.172 -1.987 1.00 43.25 C ATOM 201 CD1 LEU A 15 3.791 -13.188 -0.841 1.00 3.11 C ATOM 202 CD2 LEU A 15 4.554 -15.359 -1.821 1.00 22.24 C ATOM 0 H LEU A 15 -0.290 -14.927 -2.237 1.00 35.34 H new ATOM 0 HA LEU A 15 1.358 -12.994 -3.193 1.00 44.01 H new ATOM 0 HB2 LEU A 15 1.662 -14.381 -1.144 1.00 3.03 H new ATOM 0 HB3 LEU A 15 2.161 -15.731 -2.144 1.00 3.03 H new ATOM 0 HG LEU A 15 3.870 -13.663 -2.917 1.00 43.25 H new ATOM 0 HD11 LEU A 15 4.831 -12.864 -0.794 1.00 3.11 H new ATOM 0 HD12 LEU A 15 3.148 -12.323 -1.004 1.00 3.11 H new ATOM 0 HD13 LEU A 15 3.519 -13.671 0.098 1.00 3.11 H new ATOM 0 HD21 LEU A 15 5.583 -15.005 -1.760 1.00 22.24 H new ATOM 0 HD22 LEU A 15 4.301 -15.897 -0.908 1.00 22.24 H new ATOM 0 HD23 LEU A 15 4.450 -16.027 -2.676 1.00 22.24 H new ATOM 214 N PHE A 16 1.466 -15.625 -5.107 1.00 30.41 N ATOM 215 CA PHE A 16 1.967 -16.148 -6.373 1.00 13.21 C ATOM 216 C PHE A 16 0.973 -17.129 -6.988 1.00 12.23 C ATOM 217 O PHE A 16 -0.079 -17.406 -6.411 1.00 71.23 O ATOM 218 CB PHE A 16 3.318 -16.835 -6.167 1.00 31.34 C ATOM 219 CG PHE A 16 4.462 -15.875 -6.014 1.00 3.41 C ATOM 220 CD1 PHE A 16 4.734 -14.938 -6.998 1.00 54.31 C ATOM 221 CD2 PHE A 16 5.266 -15.908 -4.886 1.00 44.11 C ATOM 222 CE1 PHE A 16 5.786 -14.053 -6.860 1.00 65.13 C ATOM 223 CE2 PHE A 16 6.321 -15.025 -4.743 1.00 35.45 C ATOM 224 CZ PHE A 16 6.580 -14.096 -5.731 1.00 21.13 C ATOM 0 H PHE A 16 0.717 -16.177 -4.689 1.00 30.41 H new ATOM 0 HA PHE A 16 2.095 -15.310 -7.058 1.00 13.21 H new ATOM 0 HB2 PHE A 16 3.264 -17.467 -5.281 1.00 31.34 H new ATOM 0 HB3 PHE A 16 3.516 -17.491 -7.015 1.00 31.34 H new ATOM 0 HD1 PHE A 16 4.116 -14.899 -7.883 1.00 54.31 H new ATOM 0 HD2 PHE A 16 5.067 -16.632 -4.109 1.00 44.11 H new ATOM 0 HE1 PHE A 16 5.987 -13.328 -7.635 1.00 65.13 H new ATOM 0 HE2 PHE A 16 6.941 -15.062 -3.860 1.00 35.45 H new ATOM 0 HZ PHE A 16 7.402 -13.404 -5.621 1.00 21.13 H new ATOM 234 N ARG A 17 1.314 -17.650 -8.162 1.00 1.04 N ATOM 235 CA ARG A 17 0.452 -18.598 -8.856 1.00 72.52 C ATOM 236 C ARG A 17 -0.994 -18.112 -8.866 1.00 75.10 C ATOM 237 O ARG A 17 -1.930 -18.912 -8.909 1.00 24.21 O ATOM 238 CB ARG A 17 0.534 -19.975 -8.193 1.00 52.24 C ATOM 239 CG ARG A 17 -0.202 -21.063 -8.957 1.00 72.43 C ATOM 240 CD ARG A 17 -1.290 -21.702 -8.108 1.00 12.41 C ATOM 241 NE ARG A 17 -1.398 -23.138 -8.346 1.00 33.40 N ATOM 242 CZ ARG A 17 -1.877 -23.663 -9.468 1.00 73.43 C ATOM 243 NH1 ARG A 17 -2.290 -22.874 -10.450 1.00 43.32 N ATOM 244 NH2 ARG A 17 -1.944 -24.981 -9.610 1.00 41.03 N ATOM 0 H ARG A 17 2.181 -17.431 -8.652 1.00 1.04 H new ATOM 0 HA ARG A 17 0.798 -18.677 -9.887 1.00 72.52 H new ATOM 0 HB2 ARG A 17 1.582 -20.259 -8.092 1.00 52.24 H new ATOM 0 HB3 ARG A 17 0.123 -19.909 -7.185 1.00 52.24 H new ATOM 0 HG2 ARG A 17 -0.644 -20.640 -9.859 1.00 72.43 H new ATOM 0 HG3 ARG A 17 0.507 -21.827 -9.277 1.00 72.43 H new ATOM 0 HD2 ARG A 17 -1.078 -21.524 -7.054 1.00 12.41 H new ATOM 0 HD3 ARG A 17 -2.246 -21.226 -8.326 1.00 12.41 H new ATOM 0 HE ARG A 17 -1.089 -23.773 -7.610 1.00 33.40 H new ATOM 0 HH11 ARG A 17 -2.240 -21.861 -10.345 1.00 43.32 H new ATOM 0 HH12 ARG A 17 -2.657 -23.280 -11.310 1.00 43.32 H new ATOM 0 HH21 ARG A 17 -1.627 -25.592 -8.857 1.00 41.03 H new ATOM 0 HH22 ARG A 17 -2.312 -25.383 -10.472 1.00 41.03 H new ATOM 258 N CYS A 18 -1.171 -16.796 -8.825 1.00 42.35 N ATOM 259 CA CYS A 18 -2.502 -16.202 -8.829 1.00 11.43 C ATOM 260 C CYS A 18 -3.535 -17.184 -9.374 1.00 42.33 C ATOM 261 O CYS A 18 -3.434 -17.636 -10.515 1.00 20.43 O ATOM 262 CB CYS A 18 -2.509 -14.920 -9.664 1.00 75.14 C ATOM 263 SG CYS A 18 -1.928 -15.145 -11.376 1.00 70.30 S ATOM 0 H CYS A 18 -0.408 -16.120 -8.789 1.00 42.35 H new ATOM 0 HA CYS A 18 -2.767 -15.958 -7.800 1.00 11.43 H new ATOM 0 HB2 CYS A 18 -3.522 -14.518 -9.685 1.00 75.14 H new ATOM 0 HB3 CYS A 18 -1.881 -14.176 -9.173 1.00 75.14 H new ATOM 268 N ARG A 19 -4.527 -17.508 -8.552 1.00 30.11 N ATOM 269 CA ARG A 19 -5.578 -18.437 -8.951 1.00 44.31 C ATOM 270 C ARG A 19 -6.612 -17.741 -9.831 1.00 33.40 C ATOM 271 O ARG A 19 -7.493 -18.387 -10.400 1.00 24.42 O ATOM 272 CB ARG A 19 -6.259 -19.031 -7.717 1.00 3.22 C ATOM 273 CG ARG A 19 -5.288 -19.422 -6.614 1.00 41.25 C ATOM 274 CD ARG A 19 -5.085 -18.287 -5.623 1.00 21.24 C ATOM 275 NE ARG A 19 -5.763 -18.541 -4.354 1.00 63.22 N ATOM 276 CZ ARG A 19 -5.461 -19.554 -3.550 1.00 31.33 C ATOM 277 NH1 ARG A 19 -4.498 -20.403 -3.880 1.00 61.42 N ATOM 278 NH2 ARG A 19 -6.123 -19.719 -2.412 1.00 32.33 N ATOM 0 H ARG A 19 -4.625 -17.141 -7.605 1.00 30.11 H new ATOM 0 HA ARG A 19 -5.119 -19.241 -9.526 1.00 44.31 H new ATOM 0 HB2 ARG A 19 -6.972 -18.307 -7.322 1.00 3.22 H new ATOM 0 HB3 ARG A 19 -6.830 -19.910 -8.015 1.00 3.22 H new ATOM 0 HG2 ARG A 19 -5.665 -20.301 -6.090 1.00 41.25 H new ATOM 0 HG3 ARG A 19 -4.330 -19.699 -7.053 1.00 41.25 H new ATOM 0 HD2 ARG A 19 -4.019 -18.149 -5.443 1.00 21.24 H new ATOM 0 HD3 ARG A 19 -5.458 -17.358 -6.054 1.00 21.24 H new ATOM 0 HE ARG A 19 -6.509 -17.906 -4.070 1.00 63.22 H new ATOM 0 HH11 ARG A 19 -3.986 -20.279 -4.754 1.00 61.42 H new ATOM 0 HH12 ARG A 19 -4.269 -21.180 -3.260 1.00 61.42 H new ATOM 0 HH21 ARG A 19 -6.864 -19.068 -2.154 1.00 32.33 H new ATOM 0 HH22 ARG A 19 -5.891 -20.497 -1.795 1.00 32.33 H new ATOM 292 N ARG A 20 -6.500 -16.421 -9.937 1.00 61.54 N ATOM 293 CA ARG A 20 -7.426 -15.639 -10.746 1.00 54.52 C ATOM 294 C ARG A 20 -7.302 -14.151 -10.429 1.00 65.13 C ATOM 295 O ARG A 20 -7.005 -13.770 -9.297 1.00 32.23 O ATOM 296 CB ARG A 20 -8.864 -16.103 -10.506 1.00 51.05 C ATOM 297 CG ARG A 20 -9.905 -15.252 -11.215 1.00 12.10 C ATOM 298 CD ARG A 20 -10.956 -16.112 -11.899 1.00 71.21 C ATOM 299 NE ARG A 20 -12.037 -15.309 -12.465 1.00 61.30 N ATOM 300 CZ ARG A 20 -13.098 -15.829 -13.073 1.00 4.11 C ATOM 301 NH1 ARG A 20 -13.219 -17.144 -13.192 1.00 55.34 N ATOM 302 NH2 ARG A 20 -14.040 -15.033 -13.562 1.00 44.42 N ATOM 0 H ARG A 20 -5.777 -15.871 -9.473 1.00 61.54 H new ATOM 0 HA ARG A 20 -7.171 -15.793 -11.795 1.00 54.52 H new ATOM 0 HB2 ARG A 20 -8.964 -17.136 -10.839 1.00 51.05 H new ATOM 0 HB3 ARG A 20 -9.066 -16.092 -9.435 1.00 51.05 H new ATOM 0 HG2 ARG A 20 -10.387 -14.590 -10.495 1.00 12.10 H new ATOM 0 HG3 ARG A 20 -9.416 -14.617 -11.954 1.00 12.10 H new ATOM 0 HD2 ARG A 20 -10.487 -16.697 -12.690 1.00 71.21 H new ATOM 0 HD3 ARG A 20 -11.369 -16.820 -11.180 1.00 71.21 H new ATOM 0 HE ARG A 20 -11.974 -14.294 -12.389 1.00 61.30 H new ATOM 0 HH11 ARG A 20 -12.497 -17.759 -12.816 1.00 55.34 H new ATOM 0 HH12 ARG A 20 -14.034 -17.541 -13.659 1.00 55.34 H new ATOM 0 HH21 ARG A 20 -13.950 -14.021 -13.471 1.00 44.42 H new ATOM 0 HH22 ARG A 20 -14.854 -15.433 -14.029 1.00 44.42 H new ATOM 316 N ASP A 21 -7.529 -13.316 -11.437 1.00 1.11 N ATOM 317 CA ASP A 21 -7.443 -11.870 -11.266 1.00 65.21 C ATOM 318 C ASP A 21 -8.270 -11.414 -10.068 1.00 64.21 C ATOM 319 O ASP A 21 -7.967 -10.398 -9.443 1.00 23.23 O ATOM 320 CB ASP A 21 -7.919 -11.156 -12.532 1.00 60.20 C ATOM 321 CG ASP A 21 -9.284 -11.634 -12.987 1.00 62.14 C ATOM 322 OD1 ASP A 21 -10.269 -11.399 -12.257 1.00 32.33 O ATOM 323 OD2 ASP A 21 -9.367 -12.242 -14.075 1.00 24.12 O ATOM 0 H ASP A 21 -7.774 -13.615 -12.381 1.00 1.11 H new ATOM 0 HA ASP A 21 -6.400 -11.612 -11.083 1.00 65.21 H new ATOM 0 HB2 ASP A 21 -7.956 -10.082 -12.348 1.00 60.20 H new ATOM 0 HB3 ASP A 21 -7.195 -11.318 -13.331 1.00 60.20 H new ATOM 328 N SER A 22 -9.316 -12.172 -9.755 1.00 1.20 N ATOM 329 CA SER A 22 -10.190 -11.843 -8.635 1.00 40.11 C ATOM 330 C SER A 22 -9.406 -11.804 -7.327 1.00 24.00 C ATOM 331 O SER A 22 -9.826 -11.174 -6.357 1.00 35.15 O ATOM 332 CB SER A 22 -11.326 -12.862 -8.531 1.00 55.24 C ATOM 333 OG SER A 22 -11.992 -13.011 -9.773 1.00 72.44 O ATOM 0 H SER A 22 -9.579 -13.018 -10.261 1.00 1.20 H new ATOM 0 HA SER A 22 -10.613 -10.855 -8.815 1.00 40.11 H new ATOM 0 HB2 SER A 22 -10.927 -13.825 -8.211 1.00 55.24 H new ATOM 0 HB3 SER A 22 -12.037 -12.542 -7.769 1.00 55.24 H new ATOM 0 HG SER A 22 -12.713 -13.669 -9.681 1.00 72.44 H new ATOM 339 N ASP A 23 -8.263 -12.482 -7.309 1.00 74.03 N ATOM 340 CA ASP A 23 -7.418 -12.525 -6.122 1.00 33.24 C ATOM 341 C ASP A 23 -6.904 -11.133 -5.769 1.00 53.35 C ATOM 342 O ASP A 23 -6.423 -10.899 -4.660 1.00 70.04 O ATOM 343 CB ASP A 23 -6.241 -13.476 -6.342 1.00 20.43 C ATOM 344 CG ASP A 23 -6.685 -14.915 -6.523 1.00 3.34 C ATOM 345 OD1 ASP A 23 -7.597 -15.351 -5.790 1.00 34.11 O ATOM 346 OD2 ASP A 23 -6.120 -15.604 -7.397 1.00 40.23 O ATOM 0 H ASP A 23 -7.901 -13.009 -8.104 1.00 74.03 H new ATOM 0 HA ASP A 23 -8.021 -12.891 -5.291 1.00 33.24 H new ATOM 0 HB2 ASP A 23 -5.681 -13.158 -7.221 1.00 20.43 H new ATOM 0 HB3 ASP A 23 -5.562 -13.412 -5.491 1.00 20.43 H new ATOM 351 N CYS A 24 -7.009 -10.211 -6.721 1.00 25.10 N ATOM 352 CA CYS A 24 -6.553 -8.842 -6.513 1.00 53.21 C ATOM 353 C CYS A 24 -7.524 -7.845 -7.140 1.00 2.22 C ATOM 354 O CYS A 24 -7.401 -7.470 -8.306 1.00 44.20 O ATOM 355 CB CYS A 24 -5.156 -8.651 -7.106 1.00 23.32 C ATOM 356 SG CYS A 24 -4.010 -10.026 -6.766 1.00 72.53 S ATOM 0 H CYS A 24 -7.406 -10.388 -7.644 1.00 25.10 H new ATOM 0 HA CYS A 24 -6.512 -8.658 -5.439 1.00 53.21 H new ATOM 0 HB2 CYS A 24 -5.245 -8.525 -8.185 1.00 23.32 H new ATOM 0 HB3 CYS A 24 -4.728 -7.729 -6.711 1.00 23.32 H new ATOM 361 N PRO A 25 -8.513 -7.404 -6.348 1.00 62.40 N ATOM 362 CA PRO A 25 -9.523 -6.445 -6.803 1.00 13.20 C ATOM 363 C PRO A 25 -8.943 -5.051 -7.019 1.00 74.21 C ATOM 364 O PRO A 25 -9.261 -4.116 -6.286 1.00 42.40 O ATOM 365 CB PRO A 25 -10.539 -6.430 -5.658 1.00 10.41 C ATOM 366 CG PRO A 25 -9.761 -6.841 -4.456 1.00 20.01 C ATOM 367 CD PRO A 25 -8.720 -7.809 -4.947 1.00 55.04 C ATOM 0 HA PRO A 25 -9.949 -6.728 -7.766 1.00 13.20 H new ATOM 0 HB2 PRO A 25 -10.974 -5.439 -5.528 1.00 10.41 H new ATOM 0 HB3 PRO A 25 -11.363 -7.117 -5.851 1.00 10.41 H new ATOM 0 HG2 PRO A 25 -9.297 -5.978 -3.978 1.00 20.01 H new ATOM 0 HG3 PRO A 25 -10.408 -7.307 -3.713 1.00 20.01 H new ATOM 0 HD2 PRO A 25 -7.799 -7.738 -4.368 1.00 55.04 H new ATOM 0 HD3 PRO A 25 -9.064 -8.841 -4.873 1.00 55.04 H new ATOM 375 N GLY A 26 -8.091 -4.920 -8.031 1.00 52.04 N ATOM 376 CA GLY A 26 -7.481 -3.637 -8.326 1.00 10.42 C ATOM 377 C GLY A 26 -6.719 -3.644 -9.636 1.00 23.01 C ATOM 378 O GLY A 26 -6.938 -4.508 -10.484 1.00 62.04 O ATOM 0 H GLY A 26 -7.812 -5.680 -8.652 1.00 52.04 H new ATOM 0 HA2 GLY A 26 -8.255 -2.870 -8.364 1.00 10.42 H new ATOM 0 HA3 GLY A 26 -6.803 -3.366 -7.517 1.00 10.42 H new ATOM 382 N ALA A 27 -5.822 -2.678 -9.802 1.00 43.42 N ATOM 383 CA ALA A 27 -5.024 -2.577 -11.018 1.00 53.52 C ATOM 384 C ALA A 27 -4.389 -3.917 -11.371 1.00 24.01 C ATOM 385 O ALA A 27 -4.755 -4.548 -12.363 1.00 12.30 O ATOM 386 CB ALA A 27 -3.953 -1.508 -10.860 1.00 11.35 C ATOM 0 H ALA A 27 -5.629 -1.954 -9.110 1.00 43.42 H new ATOM 0 HA ALA A 27 -5.687 -2.293 -11.835 1.00 53.52 H new ATOM 0 HB1 ALA A 27 -3.365 -1.444 -11.776 1.00 11.35 H new ATOM 0 HB2 ALA A 27 -4.426 -0.546 -10.664 1.00 11.35 H new ATOM 0 HB3 ALA A 27 -3.300 -1.768 -10.027 1.00 11.35 H new ATOM 392 N CYS A 28 -3.434 -4.347 -10.553 1.00 64.12 N ATOM 393 CA CYS A 28 -2.745 -5.612 -10.779 1.00 34.31 C ATOM 394 C CYS A 28 -3.739 -6.718 -11.126 1.00 2.52 C ATOM 395 O CYS A 28 -4.867 -6.729 -10.633 1.00 53.32 O ATOM 396 CB CYS A 28 -1.939 -6.007 -9.540 1.00 13.42 C ATOM 397 SG CYS A 28 -2.758 -5.609 -7.962 1.00 55.42 S ATOM 0 H CYS A 28 -3.120 -3.838 -9.727 1.00 64.12 H new ATOM 0 HA CYS A 28 -2.064 -5.481 -11.620 1.00 34.31 H new ATOM 0 HB2 CYS A 28 -1.742 -7.078 -9.574 1.00 13.42 H new ATOM 0 HB3 CYS A 28 -0.973 -5.504 -9.573 1.00 13.42 H new ATOM 0 HG CYS A 28 -2.001 -5.983 -6.974 1.00 55.42 H new ATOM 402 N ILE A 29 -3.311 -7.645 -11.976 1.00 3.40 N ATOM 403 CA ILE A 29 -4.162 -8.754 -12.387 1.00 65.34 C ATOM 404 C ILE A 29 -3.358 -10.044 -12.517 1.00 73.02 C ATOM 405 O ILE A 29 -2.137 -10.015 -12.674 1.00 53.14 O ATOM 406 CB ILE A 29 -4.860 -8.461 -13.728 1.00 54.11 C ATOM 407 CG1 ILE A 29 -3.849 -7.944 -14.753 1.00 42.11 C ATOM 408 CG2 ILE A 29 -5.984 -7.454 -13.530 1.00 60.35 C ATOM 409 CD1 ILE A 29 -4.466 -7.597 -16.090 1.00 34.43 C ATOM 0 H ILE A 29 -2.380 -7.650 -12.393 1.00 3.40 H new ATOM 0 HA ILE A 29 -4.919 -8.876 -11.612 1.00 65.34 H new ATOM 0 HB ILE A 29 -5.290 -9.388 -14.107 1.00 54.11 H new ATOM 0 HG12 ILE A 29 -3.355 -7.060 -14.350 1.00 42.11 H new ATOM 0 HG13 ILE A 29 -3.078 -8.699 -14.903 1.00 42.11 H new ATOM 0 HG21 ILE A 29 -6.468 -7.257 -14.486 1.00 60.35 H new ATOM 0 HG22 ILE A 29 -6.715 -7.858 -12.830 1.00 60.35 H new ATOM 0 HG23 ILE A 29 -5.575 -6.525 -13.132 1.00 60.35 H new ATOM 0 HD11 ILE A 29 -3.690 -7.238 -16.766 1.00 34.43 H new ATOM 0 HD12 ILE A 29 -4.936 -8.484 -16.515 1.00 34.43 H new ATOM 0 HD13 ILE A 29 -5.217 -6.819 -15.953 1.00 34.43 H new ATOM 421 N CYS A 30 -4.052 -11.176 -12.452 1.00 41.42 N ATOM 422 CA CYS A 30 -3.405 -12.477 -12.564 1.00 21.23 C ATOM 423 C CYS A 30 -3.079 -12.800 -14.019 1.00 53.23 C ATOM 424 O CYS A 30 -3.976 -12.923 -14.854 1.00 23.21 O ATOM 425 CB CYS A 30 -4.302 -13.568 -11.977 1.00 34.25 C ATOM 426 SG CYS A 30 -3.827 -15.260 -12.457 1.00 33.14 S ATOM 0 H CYS A 30 -5.063 -11.218 -12.322 1.00 41.42 H new ATOM 0 HA CYS A 30 -2.472 -12.440 -12.001 1.00 21.23 H new ATOM 0 HB2 CYS A 30 -4.284 -13.492 -10.890 1.00 34.25 H new ATOM 0 HB3 CYS A 30 -5.330 -13.387 -12.293 1.00 34.25 H new ATOM 431 N ARG A 31 -1.791 -12.935 -14.315 1.00 62.35 N ATOM 432 CA ARG A 31 -1.346 -13.243 -15.670 1.00 14.44 C ATOM 433 C ARG A 31 -0.460 -14.484 -15.682 1.00 62.42 C ATOM 434 O ARG A 31 -0.187 -15.075 -14.638 1.00 63.33 O ATOM 435 CB ARG A 31 -0.586 -12.054 -16.262 1.00 35.22 C ATOM 436 CG ARG A 31 0.691 -11.713 -15.511 1.00 55.15 C ATOM 437 CD ARG A 31 0.434 -10.698 -14.408 1.00 42.15 C ATOM 438 NE ARG A 31 -0.148 -9.463 -14.926 1.00 11.41 N ATOM 439 CZ ARG A 31 0.523 -8.588 -15.667 1.00 0.23 C ATOM 440 NH1 ARG A 31 1.793 -8.812 -15.976 1.00 12.24 N ATOM 441 NH2 ARG A 31 -0.076 -7.486 -16.101 1.00 32.25 N ATOM 0 H ARG A 31 -1.037 -12.836 -13.636 1.00 62.35 H new ATOM 0 HA ARG A 31 -2.228 -13.442 -16.279 1.00 14.44 H new ATOM 0 HB2 ARG A 31 -0.339 -12.272 -17.301 1.00 35.22 H new ATOM 0 HB3 ARG A 31 -1.239 -11.181 -16.266 1.00 35.22 H new ATOM 0 HG2 ARG A 31 1.115 -12.620 -15.081 1.00 55.15 H new ATOM 0 HG3 ARG A 31 1.429 -11.316 -16.208 1.00 55.15 H new ATOM 0 HD2 ARG A 31 -0.236 -11.131 -13.666 1.00 42.15 H new ATOM 0 HD3 ARG A 31 1.370 -10.472 -13.898 1.00 42.15 H new ATOM 0 HE ARG A 31 -1.123 -9.261 -14.707 1.00 11.41 H new ATOM 0 HH11 ARG A 31 2.257 -9.658 -15.645 1.00 12.24 H new ATOM 0 HH12 ARG A 31 2.306 -8.139 -16.545 1.00 12.24 H new ATOM 0 HH21 ARG A 31 -1.053 -7.310 -15.866 1.00 32.25 H new ATOM 0 HH22 ARG A 31 0.440 -6.815 -16.670 1.00 32.25 H new ATOM 455 N GLY A 32 -0.014 -14.875 -16.872 1.00 45.23 N ATOM 456 CA GLY A 32 0.837 -16.044 -16.999 1.00 34.13 C ATOM 457 C GLY A 32 2.095 -15.939 -16.160 1.00 62.25 C ATOM 458 O GLY A 32 2.716 -16.949 -15.832 1.00 62.23 O ATOM 0 H GLY A 32 -0.227 -14.403 -17.751 1.00 45.23 H new ATOM 0 HA2 GLY A 32 0.278 -16.931 -16.701 1.00 34.13 H new ATOM 0 HA3 GLY A 32 1.112 -16.178 -18.045 1.00 34.13 H new ATOM 462 N ASN A 33 2.473 -14.713 -15.814 1.00 44.15 N ATOM 463 CA ASN A 33 3.668 -14.480 -15.011 1.00 40.31 C ATOM 464 C ASN A 33 3.659 -15.350 -13.758 1.00 2.42 C ATOM 465 O ASN A 33 4.701 -15.589 -13.148 1.00 54.11 O ATOM 466 CB ASN A 33 3.765 -13.004 -14.620 1.00 51.43 C ATOM 467 CG ASN A 33 3.343 -12.757 -13.185 1.00 15.32 C ATOM 468 OD1 ASN A 33 2.230 -12.300 -12.923 1.00 53.23 O ATOM 469 ND2 ASN A 33 4.232 -13.058 -12.246 1.00 62.43 N ATOM 0 H ASN A 33 1.969 -13.866 -16.077 1.00 44.15 H new ATOM 0 HA ASN A 33 4.537 -14.748 -15.612 1.00 40.31 H new ATOM 0 HB2 ASN A 33 4.790 -12.661 -14.758 1.00 51.43 H new ATOM 0 HB3 ASN A 33 3.138 -12.412 -15.287 1.00 51.43 H new ATOM 0 HD21 ASN A 33 4.004 -12.913 -11.262 1.00 62.43 H new ATOM 0 HD22 ASN A 33 5.143 -13.435 -12.508 1.00 62.43 H new ATOM 476 N GLY A 34 2.475 -15.821 -13.379 1.00 52.13 N ATOM 477 CA GLY A 34 2.352 -16.659 -12.201 1.00 62.42 C ATOM 478 C GLY A 34 2.011 -15.864 -10.957 1.00 22.35 C ATOM 479 O GLY A 34 2.424 -16.219 -9.852 1.00 63.13 O ATOM 0 H GLY A 34 1.598 -15.637 -13.867 1.00 52.13 H new ATOM 0 HA2 GLY A 34 1.580 -17.409 -12.372 1.00 62.42 H new ATOM 0 HA3 GLY A 34 3.288 -17.195 -12.041 1.00 62.42 H new ATOM 483 N TYR A 35 1.257 -14.785 -11.134 1.00 61.31 N ATOM 484 CA TYR A 35 0.864 -13.935 -10.017 1.00 24.04 C ATOM 485 C TYR A 35 0.109 -12.704 -10.508 1.00 35.21 C ATOM 486 O TYR A 35 0.109 -12.395 -11.700 1.00 34.50 O ATOM 487 CB TYR A 35 2.096 -13.506 -9.218 1.00 1.43 C ATOM 488 CG TYR A 35 1.829 -12.369 -8.257 1.00 33.10 C ATOM 489 CD1 TYR A 35 1.271 -12.606 -7.007 1.00 31.41 C ATOM 490 CD2 TYR A 35 2.135 -11.058 -8.599 1.00 50.34 C ATOM 491 CE1 TYR A 35 1.024 -11.571 -6.127 1.00 3.25 C ATOM 492 CE2 TYR A 35 1.893 -10.016 -7.725 1.00 2.02 C ATOM 493 CZ TYR A 35 1.337 -10.278 -6.490 1.00 3.51 C ATOM 494 OH TYR A 35 1.095 -9.243 -5.615 1.00 75.41 O ATOM 0 H TYR A 35 0.906 -14.478 -12.041 1.00 61.31 H new ATOM 0 HA TYR A 35 0.202 -14.511 -9.371 1.00 24.04 H new ATOM 0 HB2 TYR A 35 2.472 -14.363 -8.659 1.00 1.43 H new ATOM 0 HB3 TYR A 35 2.882 -13.208 -9.911 1.00 1.43 H new ATOM 0 HD1 TYR A 35 1.026 -13.618 -6.718 1.00 31.41 H new ATOM 0 HD2 TYR A 35 2.570 -10.850 -9.565 1.00 50.34 H new ATOM 0 HE1 TYR A 35 0.588 -11.773 -5.160 1.00 3.25 H new ATOM 0 HE2 TYR A 35 2.138 -9.003 -8.007 1.00 2.02 H new ATOM 0 HH TYR A 35 0.533 -9.562 -4.878 1.00 75.41 H new ATOM 504 N CYS A 36 -0.535 -12.004 -9.580 1.00 11.10 N ATOM 505 CA CYS A 36 -1.295 -10.806 -9.916 1.00 35.25 C ATOM 506 C CYS A 36 -0.365 -9.668 -10.325 1.00 71.24 C ATOM 507 O CYS A 36 -0.222 -8.680 -9.607 1.00 54.42 O ATOM 508 CB CYS A 36 -2.156 -10.373 -8.727 1.00 22.22 C ATOM 509 SG CYS A 36 -3.873 -10.978 -8.792 1.00 62.41 S ATOM 0 H CYS A 36 -0.546 -12.246 -8.589 1.00 11.10 H new ATOM 0 HA CYS A 36 -1.944 -11.042 -10.760 1.00 35.25 H new ATOM 0 HB2 CYS A 36 -1.691 -10.729 -7.807 1.00 22.22 H new ATOM 0 HB3 CYS A 36 -2.167 -9.284 -8.678 1.00 22.22 H new ATOM 514 N GLY A 37 0.266 -9.816 -11.486 1.00 40.14 N ATOM 515 CA GLY A 37 1.174 -8.794 -11.972 1.00 44.22 C ATOM 516 C GLY A 37 0.456 -7.686 -12.718 1.00 21.54 C ATOM 517 O GLY A 37 -0.756 -7.751 -12.920 1.00 53.14 O ATOM 0 H GLY A 37 0.164 -10.625 -12.098 1.00 40.14 H new ATOM 0 HA2 GLY A 37 1.719 -8.367 -11.130 1.00 44.22 H new ATOM 0 HA3 GLY A 37 1.912 -9.252 -12.630 1.00 44.22 H new