USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 188 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: X 320 CYS SG : rot -150:sc= -4 USER MOD Set 1.2: X 322 ASN : amide:sc= -0.717 K(o=-4,f=-5.7) USER MOD Set 1.3: X 331 CYS SG : rot 54:sc= 0.79! USER MOD Set 1.4: X 337 CYS SG : rot 155:sc= 2.24 USER MOD Set 1.5: X 341 HIS : no HD1:sc= -2.28 K(o=-4,f=-6.1) USER MOD Single : X 318 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00858) USER MOD Single : X 321 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 328 THR OG1 : rot -31:sc= 0.324 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N LYS X 318 -0.170 1.850 -7.164 1.00 52.32 N ATOM 111 CA LYS X 318 0.688 0.668 -7.102 1.00 14.22 C ATOM 112 C LYS X 318 0.634 0.031 -5.707 1.00 61.43 C ATOM 113 O LYS X 318 1.145 0.597 -4.726 1.00 74.12 O ATOM 114 CB LYS X 318 2.143 1.043 -7.488 1.00 43.24 C ATOM 115 CG LYS X 318 2.301 1.426 -8.974 1.00 51.23 C ATOM 116 CD LYS X 318 3.746 1.844 -9.346 1.00 33.32 C ATOM 117 CE LYS X 318 3.957 1.939 -10.868 1.00 45.52 C ATOM 118 NZ LYS X 318 3.017 2.886 -11.520 1.00 3.40 N ATOM 0 HA LYS X 318 0.322 -0.068 -7.818 1.00 14.22 H new ATOM 0 HB2 LYS X 318 2.472 1.877 -6.868 1.00 43.24 H new ATOM 0 HB3 LYS X 318 2.799 0.201 -7.265 1.00 43.24 H new ATOM 0 HG2 LYS X 318 2.003 0.581 -9.594 1.00 51.23 H new ATOM 0 HG3 LYS X 318 1.621 2.246 -9.205 1.00 51.23 H new ATOM 0 HD2 LYS X 318 3.971 2.808 -8.890 1.00 33.32 H new ATOM 0 HD3 LYS X 318 4.449 1.122 -8.929 1.00 33.32 H new ATOM 0 HE2 LYS X 318 4.981 2.254 -11.070 1.00 45.52 H new ATOM 0 HE3 LYS X 318 3.835 0.950 -11.310 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 3.236 2.949 -12.535 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 2.042 2.547 -11.397 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 3.114 3.826 -11.086 1.00 3.40 H new ATOM 132 N LEU X 319 -0.026 -1.138 -5.644 1.00 52.45 N ATOM 133 CA LEU X 319 -0.056 -1.993 -4.456 1.00 44.11 C ATOM 134 C LEU X 319 1.363 -2.516 -4.148 1.00 64.21 C ATOM 135 O LEU X 319 2.155 -2.770 -5.069 1.00 54.01 O ATOM 136 CB LEU X 319 -1.044 -3.181 -4.686 1.00 33.14 C ATOM 137 CG LEU X 319 -1.168 -4.218 -3.523 1.00 54.15 C ATOM 138 CD1 LEU X 319 -1.603 -3.527 -2.220 1.00 23.12 C ATOM 139 CD2 LEU X 319 -2.124 -5.380 -3.885 1.00 12.40 C ATOM 0 H LEU X 319 -0.558 -1.516 -6.428 1.00 52.45 H new ATOM 0 HA LEU X 319 -0.402 -1.413 -3.601 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -2.034 -2.769 -4.883 1.00 33.14 H new ATOM 0 HB3 LEU X 319 -0.735 -3.713 -5.586 1.00 33.14 H new ATOM 0 HG LEU X 319 -0.181 -4.653 -3.366 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -1.683 -4.268 -1.424 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -0.864 -2.775 -1.943 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -2.571 -3.048 -2.368 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -2.181 -6.078 -3.050 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -3.117 -4.982 -4.095 1.00 12.40 H new ATOM 0 HD23 LEU X 319 -1.748 -5.900 -4.766 1.00 12.40 H new ATOM 151 N CYS X 320 1.681 -2.644 -2.849 1.00 74.44 N ATOM 152 CA CYS X 320 2.940 -3.230 -2.391 1.00 41.43 C ATOM 153 C CYS X 320 3.076 -4.668 -2.911 1.00 0.10 C ATOM 154 O CYS X 320 2.131 -5.451 -2.812 1.00 21.21 O ATOM 155 CB CYS X 320 3.005 -3.217 -0.852 1.00 22.52 C ATOM 156 SG CYS X 320 2.948 -1.552 -0.121 1.00 60.24 S ATOM 0 H CYS X 320 1.069 -2.342 -2.091 1.00 74.44 H new ATOM 0 HA CYS X 320 3.764 -2.634 -2.783 1.00 41.43 H new ATOM 0 HB2 CYS X 320 2.175 -3.803 -0.459 1.00 22.52 H new ATOM 0 HB3 CYS X 320 3.923 -3.711 -0.533 1.00 22.52 H new ATOM 0 HG CYS X 320 3.606 -1.548 1.000 1.00 60.24 H new ATOM 161 N LYS X 321 4.252 -4.984 -3.477 1.00 61.45 N ATOM 162 CA LYS X 321 4.622 -6.352 -3.906 1.00 24.43 C ATOM 163 C LYS X 321 4.529 -7.360 -2.731 1.00 24.32 C ATOM 164 O LYS X 321 4.340 -8.563 -2.933 1.00 2.01 O ATOM 165 CB LYS X 321 6.060 -6.344 -4.484 1.00 22.41 C ATOM 166 CG LYS X 321 7.130 -5.743 -3.526 1.00 32.21 C ATOM 167 CD LYS X 321 8.579 -5.958 -4.011 1.00 24.21 C ATOM 168 CE LYS X 321 8.956 -7.444 -4.089 1.00 14.43 C ATOM 169 NZ LYS X 321 10.355 -7.649 -4.505 1.00 2.03 N ATOM 0 H LYS X 321 4.983 -4.294 -3.653 1.00 61.45 H new ATOM 0 HA LYS X 321 3.918 -6.670 -4.675 1.00 24.43 H new ATOM 0 HB2 LYS X 321 6.345 -7.366 -4.733 1.00 22.41 H new ATOM 0 HB3 LYS X 321 6.062 -5.777 -5.415 1.00 22.41 H new ATOM 0 HG2 LYS X 321 6.947 -4.674 -3.414 1.00 32.21 H new ATOM 0 HG3 LYS X 321 7.015 -6.191 -2.539 1.00 32.21 H new ATOM 0 HD2 LYS X 321 8.701 -5.503 -4.994 1.00 24.21 H new ATOM 0 HD3 LYS X 321 9.265 -5.447 -3.335 1.00 24.21 H new ATOM 0 HE2 LYS X 321 8.798 -7.907 -3.115 1.00 14.43 H new ATOM 0 HE3 LYS X 321 8.293 -7.947 -4.793 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 10.560 -8.668 -4.542 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 10.502 -7.231 -5.446 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 10.991 -7.193 -3.820 1.00 2.03 H new ATOM 183 N ASN X 322 4.679 -6.818 -1.514 1.00 11.13 N ATOM 184 CA ASN X 322 4.547 -7.552 -0.253 1.00 33.21 C ATOM 185 C ASN X 322 3.101 -8.052 -0.073 1.00 23.53 C ATOM 186 O ASN X 322 2.881 -9.212 0.240 1.00 54.12 O ATOM 187 CB ASN X 322 4.921 -6.603 0.917 1.00 24.33 C ATOM 188 CG ASN X 322 6.316 -5.993 0.775 1.00 40.13 C ATOM 189 OD1 ASN X 322 6.492 -4.964 0.110 1.00 62.33 O ATOM 190 ND2 ASN X 322 7.304 -6.588 1.432 1.00 42.42 N ATOM 0 H ASN X 322 4.901 -5.832 -1.379 1.00 11.13 H new ATOM 0 HA ASN X 322 5.213 -8.415 -0.264 1.00 33.21 H new ATOM 0 HB2 ASN X 322 4.185 -5.801 0.975 1.00 24.33 H new ATOM 0 HB3 ASN X 322 4.866 -7.155 1.855 1.00 24.33 H new ATOM 0 HD21 ASN X 322 8.246 -6.198 1.399 1.00 42.42 H new ATOM 0 HD22 ASN X 322 7.121 -7.435 1.970 1.00 42.42 H new ATOM 197 N PHE X 323 2.132 -7.157 -0.359 1.00 43.23 N ATOM 198 CA PHE X 323 0.686 -7.421 -0.176 1.00 13.13 C ATOM 199 C PHE X 323 0.068 -8.059 -1.431 1.00 11.23 C ATOM 200 O PHE X 323 -1.032 -8.614 -1.358 1.00 64.41 O ATOM 201 CB PHE X 323 -0.059 -6.106 0.181 1.00 2.41 C ATOM 202 CG PHE X 323 0.176 -5.619 1.613 1.00 22.32 C ATOM 203 CD1 PHE X 323 -0.820 -5.741 2.582 1.00 61.13 C ATOM 204 CD2 PHE X 323 1.385 -5.041 1.991 1.00 24.52 C ATOM 205 CE1 PHE X 323 -0.618 -5.295 3.867 1.00 34.41 C ATOM 206 CE2 PHE X 323 1.583 -4.602 3.281 1.00 0.24 C ATOM 207 CZ PHE X 323 0.586 -4.727 4.214 1.00 3.11 C ATOM 0 H PHE X 323 2.330 -6.226 -0.725 1.00 43.23 H new ATOM 0 HA PHE X 323 0.576 -8.128 0.647 1.00 13.13 H new ATOM 0 HB2 PHE X 323 0.254 -5.325 -0.512 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -1.128 -6.256 0.031 1.00 2.41 H new ATOM 0 HD1 PHE X 323 -1.765 -6.193 2.319 1.00 61.13 H new ATOM 0 HD2 PHE X 323 2.177 -4.936 1.264 1.00 24.52 H new ATOM 0 HE1 PHE X 323 -1.403 -5.390 4.602 1.00 34.41 H new ATOM 0 HE2 PHE X 323 2.527 -4.158 3.559 1.00 0.24 H new ATOM 0 HZ PHE X 323 0.746 -4.379 5.224 1.00 3.11 H new ATOM 217 N ALA X 324 0.772 -7.960 -2.580 1.00 61.52 N ATOM 218 CA ALA X 324 0.329 -8.552 -3.852 1.00 52.34 C ATOM 219 C ALA X 324 0.245 -10.087 -3.732 1.00 3.52 C ATOM 220 O ALA X 324 0.934 -10.675 -2.894 1.00 41.33 O ATOM 221 CB ALA X 324 1.280 -8.128 -4.982 1.00 1.02 C ATOM 0 H ALA X 324 1.662 -7.467 -2.647 1.00 61.52 H new ATOM 0 HA ALA X 324 -0.670 -8.186 -4.091 1.00 52.34 H new ATOM 0 HB1 ALA X 324 0.948 -8.569 -5.922 1.00 1.02 H new ATOM 0 HB2 ALA X 324 1.279 -7.042 -5.070 1.00 1.02 H new ATOM 0 HB3 ALA X 324 2.289 -8.472 -4.757 1.00 1.02 H new ATOM 227 N ARG X 325 -0.602 -10.714 -4.564 1.00 62.31 N ATOM 228 CA ARG X 325 -0.865 -12.179 -4.522 1.00 51.02 C ATOM 229 C ARG X 325 0.425 -12.988 -4.815 1.00 40.43 C ATOM 230 O ARG X 325 1.110 -12.744 -5.816 1.00 11.44 O ATOM 231 CB ARG X 325 -2.026 -12.540 -5.488 1.00 60.22 C ATOM 232 CG ARG X 325 -1.802 -12.152 -6.973 1.00 41.54 C ATOM 233 CD ARG X 325 -3.068 -12.313 -7.833 1.00 5.13 C ATOM 234 NE ARG X 325 -3.587 -13.691 -7.816 1.00 72.25 N ATOM 235 CZ ARG X 325 -4.790 -14.074 -8.276 1.00 21.33 C ATOM 236 NH1 ARG X 325 -5.632 -13.198 -8.811 1.00 0.12 N ATOM 237 NH2 ARG X 325 -5.137 -15.349 -8.206 1.00 63.32 N ATOM 0 H ARG X 325 -1.129 -10.227 -5.289 1.00 62.31 H new ATOM 0 HA ARG X 325 -1.178 -12.455 -3.515 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -2.200 -13.615 -5.433 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -2.934 -12.051 -5.136 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -1.463 -11.117 -7.025 1.00 41.54 H new ATOM 0 HG3 ARG X 325 -1.006 -12.770 -7.388 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -3.839 -11.633 -7.471 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -2.845 -12.024 -8.860 1.00 5.13 H new ATOM 0 HE ARG X 325 -2.984 -14.414 -7.423 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -5.370 -12.215 -8.878 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -6.541 -13.508 -9.155 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -4.493 -16.031 -7.805 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -6.048 -15.649 -8.553 1.00 63.32 H new ATOM 251 N GLY X 326 0.756 -13.913 -3.898 1.00 23.35 N ATOM 252 CA GLY X 326 2.031 -14.633 -3.909 1.00 31.14 C ATOM 253 C GLY X 326 3.016 -14.081 -2.868 1.00 25.12 C ATOM 254 O GLY X 326 4.030 -14.718 -2.562 1.00 22.34 O ATOM 0 H GLY X 326 0.142 -14.180 -3.128 1.00 23.35 H new ATOM 0 HA2 GLY X 326 1.851 -15.690 -3.713 1.00 31.14 H new ATOM 0 HA3 GLY X 326 2.477 -14.564 -4.901 1.00 31.14 H new ATOM 258 N GLY X 327 2.692 -12.897 -2.314 1.00 24.21 N ATOM 259 CA GLY X 327 3.511 -12.226 -1.299 1.00 41.21 C ATOM 260 C GLY X 327 3.090 -12.590 0.121 1.00 0.32 C ATOM 261 O GLY X 327 2.046 -13.220 0.326 1.00 73.31 O ATOM 0 H GLY X 327 1.849 -12.380 -2.563 1.00 24.21 H new ATOM 0 HA2 GLY X 327 4.557 -12.494 -1.445 1.00 41.21 H new ATOM 0 HA3 GLY X 327 3.437 -11.147 -1.432 1.00 41.21 H new ATOM 265 N THR X 328 3.889 -12.158 1.103 1.00 74.45 N ATOM 266 CA THR X 328 3.729 -12.541 2.521 1.00 52.02 C ATOM 267 C THR X 328 2.718 -11.628 3.272 1.00 34.32 C ATOM 268 O THR X 328 2.436 -11.848 4.448 1.00 44.13 O ATOM 269 CB THR X 328 5.129 -12.527 3.237 1.00 65.34 C ATOM 270 OG1 THR X 328 5.023 -13.134 4.535 1.00 51.24 O ATOM 271 CG2 THR X 328 5.715 -11.105 3.380 1.00 24.43 C ATOM 0 H THR X 328 4.674 -11.527 0.940 1.00 74.45 H new ATOM 0 HA THR X 328 3.318 -13.550 2.547 1.00 52.02 H new ATOM 0 HB THR X 328 5.811 -13.098 2.606 1.00 65.34 H new ATOM 0 HG1 THR X 328 4.124 -12.981 4.895 1.00 51.24 H new ATOM 0 HG21 THR X 328 6.681 -11.158 3.881 1.00 24.43 H new ATOM 0 HG22 THR X 328 5.843 -10.663 2.392 1.00 24.43 H new ATOM 0 HG23 THR X 328 5.035 -10.489 3.968 1.00 24.43 H new ATOM 279 N GLY X 329 2.193 -10.605 2.580 1.00 42.43 N ATOM 280 CA GLY X 329 1.230 -9.640 3.151 1.00 12.44 C ATOM 281 C GLY X 329 1.853 -8.623 4.115 1.00 3.30 C ATOM 282 O GLY X 329 1.150 -7.776 4.663 1.00 41.43 O ATOM 0 H GLY X 329 2.423 -10.420 1.604 1.00 42.43 H new ATOM 0 HA2 GLY X 329 0.746 -9.102 2.336 1.00 12.44 H new ATOM 0 HA3 GLY X 329 0.450 -10.191 3.677 1.00 12.44 H new ATOM 286 N PHE X 330 3.171 -8.724 4.342 1.00 64.43 N ATOM 287 CA PHE X 330 3.914 -7.889 5.306 1.00 60.34 C ATOM 288 C PHE X 330 4.944 -7.003 4.576 1.00 52.13 C ATOM 289 O PHE X 330 5.847 -7.527 3.908 1.00 51.01 O ATOM 290 CB PHE X 330 4.605 -8.818 6.343 1.00 24.40 C ATOM 291 CG PHE X 330 5.539 -8.115 7.337 1.00 20.54 C ATOM 292 CD1 PHE X 330 6.934 -8.233 7.235 1.00 13.34 C ATOM 293 CD2 PHE X 330 5.023 -7.341 8.375 1.00 12.42 C ATOM 294 CE1 PHE X 330 7.767 -7.600 8.137 1.00 71.43 C ATOM 295 CE2 PHE X 330 5.861 -6.711 9.271 1.00 12.45 C ATOM 296 CZ PHE X 330 7.232 -6.840 9.157 1.00 14.02 C ATOM 0 H PHE X 330 3.762 -9.397 3.855 1.00 64.43 H new ATOM 0 HA PHE X 330 3.225 -7.223 5.825 1.00 60.34 H new ATOM 0 HB2 PHE X 330 3.833 -9.344 6.905 1.00 24.40 H new ATOM 0 HB3 PHE X 330 5.177 -9.573 5.804 1.00 24.40 H new ATOM 0 HD1 PHE X 330 7.362 -8.827 6.441 1.00 13.34 H new ATOM 0 HD2 PHE X 330 3.953 -7.233 8.479 1.00 12.42 H new ATOM 0 HE1 PHE X 330 8.838 -7.700 8.044 1.00 71.43 H new ATOM 0 HE2 PHE X 330 5.443 -6.113 10.067 1.00 12.45 H new ATOM 0 HZ PHE X 330 7.883 -6.347 9.864 1.00 14.02 H new ATOM 306 N CYS X 331 4.791 -5.669 4.686 1.00 15.04 N ATOM 307 CA CYS X 331 5.864 -4.715 4.343 1.00 3.22 C ATOM 308 C CYS X 331 6.812 -4.589 5.558 1.00 1.03 C ATOM 309 O CYS X 331 6.321 -4.390 6.676 1.00 52.24 O ATOM 310 CB CYS X 331 5.299 -3.317 3.970 1.00 40.12 C ATOM 311 SG CYS X 331 4.333 -3.267 2.430 1.00 41.23 S ATOM 0 H CYS X 331 3.931 -5.226 5.011 1.00 15.04 H new ATOM 0 HA CYS X 331 6.399 -5.091 3.471 1.00 3.22 H new ATOM 0 HB2 CYS X 331 4.670 -2.966 4.788 1.00 40.12 H new ATOM 0 HB3 CYS X 331 6.130 -2.617 3.883 1.00 40.12 H new ATOM 0 HG CYS X 331 3.394 -4.165 2.477 1.00 41.23 H new ATOM 316 N PRO X 332 8.171 -4.712 5.363 1.00 60.21 N ATOM 317 CA PRO X 332 9.177 -4.562 6.461 1.00 40.42 C ATOM 318 C PRO X 332 9.108 -3.184 7.153 1.00 65.51 C ATOM 319 O PRO X 332 9.390 -3.058 8.350 1.00 3.44 O ATOM 320 CB PRO X 332 10.543 -4.749 5.728 1.00 60.13 C ATOM 321 CG PRO X 332 10.210 -5.527 4.495 1.00 62.31 C ATOM 322 CD PRO X 332 8.841 -5.040 4.071 1.00 23.20 C ATOM 0 HA PRO X 332 9.009 -5.279 7.265 1.00 40.42 H new ATOM 0 HB2 PRO X 332 10.994 -3.788 5.480 1.00 60.13 H new ATOM 0 HB3 PRO X 332 11.258 -5.285 6.353 1.00 60.13 H new ATOM 0 HG2 PRO X 332 10.948 -5.356 3.711 1.00 62.31 H new ATOM 0 HG3 PRO X 332 10.201 -6.598 4.697 1.00 62.31 H new ATOM 0 HD2 PRO X 332 8.909 -4.167 3.422 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.296 -5.806 3.519 1.00 23.20 H new ATOM 330 N TYR X 333 8.711 -2.166 6.377 1.00 23.43 N ATOM 331 CA TYR X 333 8.663 -0.759 6.833 1.00 4.35 C ATOM 332 C TYR X 333 7.339 -0.442 7.567 1.00 12.03 C ATOM 333 O TYR X 333 7.242 0.575 8.261 1.00 20.54 O ATOM 334 CB TYR X 333 8.856 0.182 5.619 1.00 12.04 C ATOM 335 CG TYR X 333 10.135 -0.108 4.813 1.00 54.11 C ATOM 336 CD1 TYR X 333 11.365 0.461 5.168 1.00 25.25 C ATOM 337 CD2 TYR X 333 10.111 -0.962 3.705 1.00 63.51 C ATOM 338 CE1 TYR X 333 12.512 0.189 4.453 1.00 55.41 C ATOM 339 CE2 TYR X 333 11.255 -1.231 2.990 1.00 54.21 C ATOM 340 CZ TYR X 333 12.452 -0.654 3.366 1.00 2.41 C ATOM 341 OH TYR X 333 13.595 -0.924 2.651 1.00 24.31 O ATOM 0 H TYR X 333 8.412 -2.290 5.410 1.00 23.43 H new ATOM 0 HA TYR X 333 9.471 -0.600 7.547 1.00 4.35 H new ATOM 0 HB2 TYR X 333 7.993 0.093 4.960 1.00 12.04 H new ATOM 0 HB3 TYR X 333 8.884 1.214 5.970 1.00 12.04 H new ATOM 0 HD1 TYR X 333 11.416 1.125 6.018 1.00 25.25 H new ATOM 0 HD2 TYR X 333 9.179 -1.418 3.406 1.00 63.51 H new ATOM 0 HE1 TYR X 333 13.452 0.634 4.744 1.00 55.41 H new ATOM 0 HE2 TYR X 333 11.217 -1.892 2.137 1.00 54.21 H new ATOM 0 HH TYR X 333 13.384 -1.537 1.916 1.00 24.31 H new ATOM 351 N GLY X 334 6.327 -1.322 7.389 1.00 74.52 N ATOM 352 CA GLY X 334 5.015 -1.184 8.044 1.00 55.33 C ATOM 353 C GLY X 334 4.266 0.074 7.614 1.00 53.34 C ATOM 354 O GLY X 334 4.036 0.269 6.423 1.00 22.43 O ATOM 0 H GLY X 334 6.401 -2.143 6.789 1.00 74.52 H new ATOM 0 HA2 GLY X 334 4.407 -2.059 7.815 1.00 55.33 H new ATOM 0 HA3 GLY X 334 5.154 -1.166 9.125 1.00 55.33 H new ATOM 358 N LEU X 335 3.912 0.930 8.588 1.00 12.54 N ATOM 359 CA LEU X 335 3.195 2.203 8.352 1.00 4.42 C ATOM 360 C LEU X 335 4.052 3.183 7.530 1.00 43.42 C ATOM 361 O LEU X 335 3.530 3.995 6.754 1.00 35.31 O ATOM 362 CB LEU X 335 2.815 2.837 9.719 1.00 14.14 C ATOM 363 CG LEU X 335 2.013 4.182 9.691 1.00 3.33 C ATOM 364 CD1 LEU X 335 0.628 4.005 9.026 1.00 71.21 C ATOM 365 CD2 LEU X 335 1.889 4.794 11.111 1.00 75.42 C ATOM 0 H LEU X 335 4.116 0.759 9.573 1.00 12.54 H new ATOM 0 HA LEU X 335 2.292 1.994 7.779 1.00 4.42 H new ATOM 0 HB2 LEU X 335 2.229 2.107 10.278 1.00 14.14 H new ATOM 0 HB3 LEU X 335 3.734 3.005 10.280 1.00 14.14 H new ATOM 0 HG LEU X 335 2.577 4.886 9.079 1.00 3.33 H new ATOM 0 HD11 LEU X 335 0.100 4.959 9.025 1.00 71.21 H new ATOM 0 HD12 LEU X 335 0.758 3.661 8.000 1.00 71.21 H new ATOM 0 HD13 LEU X 335 0.048 3.270 9.584 1.00 71.21 H new ATOM 0 HD21 LEU X 335 1.327 5.727 11.057 1.00 75.42 H new ATOM 0 HD22 LEU X 335 1.369 4.094 11.765 1.00 75.42 H new ATOM 0 HD23 LEU X 335 2.884 4.992 11.510 1.00 75.42 H new ATOM 377 N ARG X 336 5.378 3.072 7.705 1.00 4.41 N ATOM 378 CA ARG X 336 6.365 3.958 7.060 1.00 64.22 C ATOM 379 C ARG X 336 6.699 3.493 5.622 1.00 0.30 C ATOM 380 O ARG X 336 7.549 4.097 4.962 1.00 52.02 O ATOM 381 CB ARG X 336 7.635 4.022 7.949 1.00 23.12 C ATOM 382 CG ARG X 336 7.349 4.451 9.408 1.00 61.43 C ATOM 383 CD ARG X 336 8.588 4.418 10.311 1.00 71.53 C ATOM 384 NE ARG X 336 8.258 4.765 11.711 1.00 3.12 N ATOM 385 CZ ARG X 336 9.126 4.813 12.736 1.00 13.22 C ATOM 386 NH1 ARG X 336 10.404 4.528 12.567 1.00 62.11 N ATOM 387 NH2 ARG X 336 8.690 5.131 13.944 1.00 61.12 N ATOM 0 H ARG X 336 5.800 2.361 8.302 1.00 4.41 H new ATOM 0 HA ARG X 336 5.941 4.958 6.966 1.00 64.22 H new ATOM 0 HB2 ARG X 336 8.114 3.043 7.954 1.00 23.12 H new ATOM 0 HB3 ARG X 336 8.344 4.722 7.506 1.00 23.12 H new ATOM 0 HG2 ARG X 336 6.937 5.460 9.407 1.00 61.43 H new ATOM 0 HG3 ARG X 336 6.586 3.796 9.828 1.00 61.43 H new ATOM 0 HD2 ARG X 336 9.035 3.424 10.279 1.00 71.53 H new ATOM 0 HD3 ARG X 336 9.334 5.115 9.930 1.00 71.53 H new ATOM 0 HE ARG X 336 7.284 4.988 11.917 1.00 3.12 H new ATOM 0 HH11 ARG X 336 10.750 4.265 11.644 1.00 62.11 H new ATOM 0 HH12 ARG X 336 11.045 4.571 13.359 1.00 62.11 H new ATOM 0 HH21 ARG X 336 7.702 5.337 14.092 1.00 61.12 H new ATOM 0 HH22 ARG X 336 9.342 5.170 14.728 1.00 61.12 H new ATOM 401 N CYS X 337 6.021 2.422 5.152 1.00 42.44 N ATOM 402 CA CYS X 337 6.158 1.908 3.776 1.00 2.33 C ATOM 403 C CYS X 337 5.696 2.960 2.751 1.00 43.43 C ATOM 404 O CYS X 337 4.613 3.543 2.889 1.00 20.10 O ATOM 405 CB CYS X 337 5.362 0.600 3.604 1.00 74.14 C ATOM 406 SG CYS X 337 5.287 -0.039 1.895 1.00 15.14 S ATOM 0 H CYS X 337 5.362 1.890 5.720 1.00 42.44 H new ATOM 0 HA CYS X 337 7.212 1.696 3.596 1.00 2.33 H new ATOM 0 HB2 CYS X 337 5.805 -0.164 4.242 1.00 74.14 H new ATOM 0 HB3 CYS X 337 4.345 0.762 3.960 1.00 74.14 H new ATOM 0 HG CYS X 337 5.098 -1.325 1.920 1.00 15.14 H new ATOM 411 N GLU X 338 6.527 3.168 1.723 1.00 34.14 N ATOM 412 CA GLU X 338 6.345 4.230 0.724 1.00 23.31 C ATOM 413 C GLU X 338 5.322 3.821 -0.365 1.00 62.13 C ATOM 414 O GLU X 338 4.872 4.666 -1.147 1.00 13.31 O ATOM 415 CB GLU X 338 7.731 4.566 0.106 1.00 12.21 C ATOM 416 CG GLU X 338 8.801 4.966 1.149 1.00 24.52 C ATOM 417 CD GLU X 338 10.176 5.293 0.531 1.00 34.20 C ATOM 418 OE1 GLU X 338 10.944 4.358 0.231 1.00 43.34 O ATOM 419 OE2 GLU X 338 10.496 6.486 0.347 1.00 41.04 O ATOM 0 H GLU X 338 7.356 2.597 1.559 1.00 34.14 H new ATOM 0 HA GLU X 338 5.936 5.117 1.208 1.00 23.31 H new ATOM 0 HB2 GLU X 338 8.088 3.701 -0.453 1.00 12.21 H new ATOM 0 HB3 GLU X 338 7.612 5.380 -0.609 1.00 12.21 H new ATOM 0 HG2 GLU X 338 8.447 5.834 1.706 1.00 24.52 H new ATOM 0 HG3 GLU X 338 8.919 4.154 1.866 1.00 24.52 H new ATOM 426 N PHE X 339 4.957 2.523 -0.405 1.00 14.42 N ATOM 427 CA PHE X 339 4.005 1.974 -1.396 1.00 1.05 C ATOM 428 C PHE X 339 2.642 1.714 -0.739 1.00 62.15 C ATOM 429 O PHE X 339 2.547 1.555 0.492 1.00 54.23 O ATOM 430 CB PHE X 339 4.571 0.678 -2.029 1.00 31.22 C ATOM 431 CG PHE X 339 5.901 0.891 -2.754 1.00 32.51 C ATOM 432 CD1 PHE X 339 7.117 0.776 -2.070 1.00 12.35 C ATOM 433 CD2 PHE X 339 5.939 1.218 -4.110 1.00 52.03 C ATOM 434 CE1 PHE X 339 8.315 0.986 -2.717 1.00 4.41 C ATOM 435 CE2 PHE X 339 7.141 1.424 -4.753 1.00 32.23 C ATOM 436 CZ PHE X 339 8.328 1.305 -4.058 1.00 22.13 C ATOM 0 H PHE X 339 5.313 1.825 0.248 1.00 14.42 H new ATOM 0 HA PHE X 339 3.866 2.706 -2.191 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.706 -0.071 -1.248 1.00 31.22 H new ATOM 0 HB3 PHE X 339 3.842 0.277 -2.733 1.00 31.22 H new ATOM 0 HD1 PHE X 339 7.116 0.519 -1.021 1.00 12.35 H new ATOM 0 HD2 PHE X 339 5.016 1.311 -4.662 1.00 52.03 H new ATOM 0 HE1 PHE X 339 9.244 0.901 -2.173 1.00 4.41 H new ATOM 0 HE2 PHE X 339 7.154 1.679 -5.802 1.00 32.23 H new ATOM 0 HZ PHE X 339 9.268 1.462 -4.566 1.00 22.13 H new ATOM 446 N VAL X 340 1.614 1.614 -1.592 1.00 51.32 N ATOM 447 CA VAL X 340 0.201 1.623 -1.174 1.00 45.13 C ATOM 448 C VAL X 340 -0.252 0.233 -0.704 1.00 44.32 C ATOM 449 O VAL X 340 0.023 -0.772 -1.356 1.00 2.03 O ATOM 450 CB VAL X 340 -0.733 2.108 -2.346 1.00 45.02 C ATOM 451 CG1 VAL X 340 -2.191 2.342 -1.860 1.00 21.34 C ATOM 452 CG2 VAL X 340 -0.153 3.376 -3.013 1.00 64.22 C ATOM 0 H VAL X 340 1.738 1.524 -2.600 1.00 51.32 H new ATOM 0 HA VAL X 340 0.119 2.320 -0.340 1.00 45.13 H new ATOM 0 HB VAL X 340 -0.769 1.315 -3.093 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -2.804 2.676 -2.697 1.00 21.34 H new ATOM 0 HG12 VAL X 340 -2.596 1.411 -1.462 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -2.197 3.103 -1.080 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -0.812 3.696 -3.820 1.00 64.22 H new ATOM 0 HG22 VAL X 340 -0.073 4.172 -2.273 1.00 64.22 H new ATOM 0 HG23 VAL X 340 0.835 3.155 -3.417 1.00 64.22 H new ATOM 462 N HIS X 341 -0.912 0.197 0.454 1.00 2.12 N ATOM 463 CA HIS X 341 -1.533 -1.017 1.021 1.00 2.31 C ATOM 464 C HIS X 341 -3.007 -1.090 0.568 1.00 43.14 C ATOM 465 O HIS X 341 -3.605 -0.044 0.286 1.00 63.54 O ATOM 466 CB HIS X 341 -1.386 -0.990 2.570 1.00 64.31 C ATOM 467 CG HIS X 341 0.047 -0.825 3.008 1.00 52.34 C ATOM 468 ND1 HIS X 341 0.445 -0.084 4.095 1.00 1.10 N ATOM 469 CD2 HIS X 341 1.186 -1.254 2.419 1.00 4.15 C ATOM 470 CE1 HIS X 341 1.780 -0.091 4.132 1.00 14.20 C ATOM 471 NE2 HIS X 341 2.286 -0.789 3.132 1.00 0.33 N ATOM 0 H HIS X 341 -1.036 1.022 1.041 1.00 2.12 H new ATOM 0 HA HIS X 341 -1.034 -1.916 0.660 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -1.983 -0.173 2.975 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -1.786 -1.914 2.987 1.00 64.31 H new ATOM 0 HD2 HIS X 341 1.234 -1.865 1.530 1.00 4.15 H new ATOM 0 HE1 HIS X 341 2.371 0.411 4.884 1.00 14.20 H new ATOM 0 HE2 HIS X 341 3.272 -0.952 2.927 1.00 0.33 H new ATOM 479 N PRO X 342 -3.639 -2.314 0.503 1.00 14.14 N ATOM 480 CA PRO X 342 -5.032 -2.460 0.016 1.00 0.44 C ATOM 481 C PRO X 342 -6.052 -1.967 1.075 1.00 3.13 C ATOM 482 O PRO X 342 -7.227 -1.728 0.774 1.00 53.25 O ATOM 483 CB PRO X 342 -5.135 -3.981 -0.280 1.00 1.03 C ATOM 484 CG PRO X 342 -4.194 -4.632 0.688 1.00 51.23 C ATOM 485 CD PRO X 342 -3.078 -3.627 0.943 1.00 24.40 C ATOM 0 HA PRO X 342 -5.262 -1.857 -0.862 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -6.154 -4.341 -0.142 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -4.856 -4.202 -1.310 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -4.706 -4.888 1.616 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -3.795 -5.560 0.278 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -2.799 -3.605 1.996 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -2.180 -3.882 0.380 1.00 24.40 H new