USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=7 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 -156:sc= -1.94 USER MOD Set 1.2: X 331 CYS SG : rot 99:sc= -1.63! USER MOD Set 1.3: X 337 CYS SG : rot -91:sc= -1.6! USER MOD Set 1.4: X 341 HIS :FLIP no HE2:sc= -3.31 F(o=-11!,f=-8.5) USER MOD Single : X 318 LYS NZ :NH3+ -167:sc= -0.0268 (180deg=-0.197) USER MOD Single : X 321 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 322 ASN : amide:sc= -0.165 K(o=-0.16,f=-1.4) USER MOD Single : X 328 THR OG1 : rot 180:sc= 0.00729 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N LYS X 318 -0.194 2.088 -6.949 1.00 52.32 N ATOM 111 CA LYS X 318 -0.138 0.615 -6.988 1.00 14.22 C ATOM 112 C LYS X 318 0.034 0.023 -5.583 1.00 61.43 C ATOM 113 O LYS X 318 0.665 0.639 -4.716 1.00 74.12 O ATOM 114 CB LYS X 318 0.966 0.088 -7.977 1.00 43.24 C ATOM 115 CG LYS X 318 2.378 0.737 -7.881 1.00 51.23 C ATOM 116 CD LYS X 318 3.179 0.356 -6.614 1.00 33.32 C ATOM 117 CE LYS X 318 4.605 0.914 -6.635 1.00 45.52 C ATOM 118 NZ LYS X 318 5.416 0.378 -7.766 1.00 3.40 N ATOM 0 HA LYS X 318 -1.097 0.271 -7.375 1.00 14.22 H new ATOM 0 HB2 LYS X 318 1.076 -0.985 -7.819 1.00 43.24 H new ATOM 0 HB3 LYS X 318 0.600 0.224 -8.995 1.00 43.24 H new ATOM 0 HG2 LYS X 318 2.956 0.450 -8.760 1.00 51.23 H new ATOM 0 HG3 LYS X 318 2.268 1.821 -7.912 1.00 51.23 H new ATOM 0 HD2 LYS X 318 2.658 0.730 -5.732 1.00 33.32 H new ATOM 0 HD3 LYS X 318 3.218 -0.730 -6.525 1.00 33.32 H new ATOM 0 HE2 LYS X 318 4.564 2.001 -6.705 1.00 45.52 H new ATOM 0 HE3 LYS X 318 5.099 0.674 -5.693 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 6.419 0.607 -7.613 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 5.300 -0.654 -7.817 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 5.095 0.807 -8.657 1.00 3.40 H new ATOM 132 N LEU X 319 -0.516 -1.186 -5.385 1.00 52.45 N ATOM 133 CA LEU X 319 -0.363 -1.933 -4.120 1.00 44.11 C ATOM 134 C LEU X 319 1.071 -2.487 -3.988 1.00 64.21 C ATOM 135 O LEU X 319 1.757 -2.685 -5.003 1.00 54.01 O ATOM 136 CB LEU X 319 -1.401 -3.091 -3.983 1.00 33.14 C ATOM 137 CG LEU X 319 -1.206 -4.368 -4.881 1.00 54.15 C ATOM 138 CD1 LEU X 319 -2.162 -5.510 -4.460 1.00 23.12 C ATOM 139 CD2 LEU X 319 -1.389 -4.053 -6.381 1.00 12.40 C ATOM 0 H LEU X 319 -1.074 -1.671 -6.087 1.00 52.45 H new ATOM 0 HA LEU X 319 -0.554 -1.228 -3.311 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -1.407 -3.413 -2.942 1.00 33.14 H new ATOM 0 HB3 LEU X 319 -2.388 -2.681 -4.195 1.00 33.14 H new ATOM 0 HG LEU X 319 -0.179 -4.700 -4.727 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -1.999 -6.376 -5.102 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -1.966 -5.785 -3.424 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -3.195 -5.175 -4.558 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -1.246 -4.963 -6.964 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -2.394 -3.667 -6.552 1.00 12.40 H new ATOM 0 HD23 LEU X 319 -0.657 -3.306 -6.688 1.00 12.40 H new ATOM 151 N CYS X 320 1.513 -2.723 -2.735 1.00 74.44 N ATOM 152 CA CYS X 320 2.827 -3.331 -2.441 1.00 41.43 C ATOM 153 C CYS X 320 2.959 -4.744 -3.040 1.00 0.10 C ATOM 154 O CYS X 320 1.978 -5.499 -3.100 1.00 21.21 O ATOM 155 CB CYS X 320 3.055 -3.396 -0.915 1.00 22.52 C ATOM 156 SG CYS X 320 3.015 -1.780 -0.104 1.00 60.24 S ATOM 0 H CYS X 320 0.971 -2.498 -1.901 1.00 74.44 H new ATOM 0 HA CYS X 320 3.585 -2.698 -2.903 1.00 41.43 H new ATOM 0 HB2 CYS X 320 2.293 -4.035 -0.470 1.00 22.52 H new ATOM 0 HB3 CYS X 320 4.019 -3.867 -0.720 1.00 22.52 H new ATOM 0 HG CYS X 320 3.688 -1.835 1.007 1.00 60.24 H new ATOM 161 N LYS X 321 4.184 -5.082 -3.474 1.00 61.45 N ATOM 162 CA LYS X 321 4.541 -6.445 -3.911 1.00 24.43 C ATOM 163 C LYS X 321 4.457 -7.434 -2.724 1.00 24.32 C ATOM 164 O LYS X 321 4.215 -8.626 -2.911 1.00 2.01 O ATOM 165 CB LYS X 321 5.962 -6.447 -4.535 1.00 22.41 C ATOM 166 CG LYS X 321 7.093 -6.035 -3.569 1.00 32.21 C ATOM 167 CD LYS X 321 8.499 -6.142 -4.207 1.00 24.21 C ATOM 168 CE LYS X 321 8.741 -5.150 -5.363 1.00 14.43 C ATOM 169 NZ LYS X 321 10.090 -5.326 -5.978 1.00 2.03 N ATOM 0 H LYS X 321 4.957 -4.419 -3.532 1.00 61.45 H new ATOM 0 HA LYS X 321 3.830 -6.770 -4.670 1.00 24.43 H new ATOM 0 HB2 LYS X 321 6.175 -7.446 -4.916 1.00 22.41 H new ATOM 0 HB3 LYS X 321 5.969 -5.771 -5.390 1.00 22.41 H new ATOM 0 HG2 LYS X 321 6.926 -5.010 -3.239 1.00 32.21 H new ATOM 0 HG3 LYS X 321 7.053 -6.666 -2.681 1.00 32.21 H new ATOM 0 HD2 LYS X 321 9.250 -5.975 -3.435 1.00 24.21 H new ATOM 0 HD3 LYS X 321 8.642 -7.157 -4.577 1.00 24.21 H new ATOM 0 HE2 LYS X 321 7.974 -5.288 -6.125 1.00 14.43 H new ATOM 0 HE3 LYS X 321 8.642 -4.130 -4.992 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 10.212 -4.640 -6.750 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 10.823 -5.169 -5.257 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 10.176 -6.291 -6.355 1.00 2.03 H new ATOM 183 N ASN X 322 4.639 -6.893 -1.503 1.00 11.13 N ATOM 184 CA ASN X 322 4.459 -7.628 -0.236 1.00 33.21 C ATOM 185 C ASN X 322 2.999 -8.096 -0.102 1.00 23.53 C ATOM 186 O ASN X 322 2.727 -9.252 0.221 1.00 54.12 O ATOM 187 CB ASN X 322 4.807 -6.687 0.949 1.00 24.33 C ATOM 188 CG ASN X 322 6.211 -6.083 0.854 1.00 40.13 C ATOM 189 OD1 ASN X 322 6.443 -5.115 0.127 1.00 62.33 O ATOM 190 ND2 ASN X 322 7.146 -6.617 1.611 1.00 42.42 N ATOM 0 H ASN X 322 4.919 -5.921 -1.368 1.00 11.13 H new ATOM 0 HA ASN X 322 5.115 -8.499 -0.227 1.00 33.21 H new ATOM 0 HB2 ASN X 322 4.075 -5.881 0.990 1.00 24.33 H new ATOM 0 HB3 ASN X 322 4.721 -7.243 1.882 1.00 24.33 H new ATOM 0 HD21 ASN X 322 8.090 -6.230 1.605 1.00 42.42 H new ATOM 0 HD22 ASN X 322 6.927 -7.418 2.203 1.00 42.42 H new ATOM 197 N PHE X 323 2.077 -7.175 -0.437 1.00 43.23 N ATOM 198 CA PHE X 323 0.621 -7.366 -0.302 1.00 13.13 C ATOM 199 C PHE X 323 0.000 -7.958 -1.587 1.00 11.23 C ATOM 200 O PHE X 323 -1.228 -8.063 -1.683 1.00 64.41 O ATOM 201 CB PHE X 323 -0.049 -6.001 0.033 1.00 2.41 C ATOM 202 CG PHE X 323 0.216 -5.479 1.451 1.00 22.32 C ATOM 203 CD1 PHE X 323 1.503 -5.163 1.878 1.00 61.13 C ATOM 204 CD2 PHE X 323 -0.832 -5.290 2.354 1.00 24.52 C ATOM 205 CE1 PHE X 323 1.732 -4.687 3.155 1.00 34.41 C ATOM 206 CE2 PHE X 323 -0.597 -4.810 3.629 1.00 0.24 C ATOM 207 CZ PHE X 323 0.683 -4.506 4.026 1.00 3.11 C ATOM 0 H PHE X 323 2.327 -6.261 -0.816 1.00 43.23 H new ATOM 0 HA PHE X 323 0.444 -8.077 0.505 1.00 13.13 H new ATOM 0 HB2 PHE X 323 0.300 -5.257 -0.683 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -1.126 -6.098 -0.107 1.00 2.41 H new ATOM 0 HD1 PHE X 323 2.335 -5.292 1.201 1.00 61.13 H new ATOM 0 HD2 PHE X 323 -1.842 -5.523 2.052 1.00 24.52 H new ATOM 0 HE1 PHE X 323 2.739 -4.456 3.470 1.00 34.41 H new ATOM 0 HE2 PHE X 323 -1.421 -4.674 4.314 1.00 0.24 H new ATOM 0 HZ PHE X 323 0.865 -4.126 5.020 1.00 3.11 H new ATOM 217 N ALA X 324 0.849 -8.333 -2.565 1.00 61.52 N ATOM 218 CA ALA X 324 0.406 -8.983 -3.822 1.00 52.34 C ATOM 219 C ALA X 324 -0.116 -10.406 -3.545 1.00 3.52 C ATOM 220 O ALA X 324 0.216 -10.996 -2.512 1.00 41.33 O ATOM 221 CB ALA X 324 1.560 -9.011 -4.841 1.00 1.02 C ATOM 0 H ALA X 324 1.858 -8.196 -2.509 1.00 61.52 H new ATOM 0 HA ALA X 324 -0.413 -8.402 -4.244 1.00 52.34 H new ATOM 0 HB1 ALA X 324 1.223 -9.491 -5.760 1.00 1.02 H new ATOM 0 HB2 ALA X 324 1.877 -7.991 -5.059 1.00 1.02 H new ATOM 0 HB3 ALA X 324 2.398 -9.571 -4.426 1.00 1.02 H new ATOM 227 N ARG X 325 -0.935 -10.943 -4.472 1.00 62.31 N ATOM 228 CA ARG X 325 -1.567 -12.266 -4.317 1.00 51.02 C ATOM 229 C ARG X 325 -0.510 -13.388 -4.419 1.00 40.43 C ATOM 230 O ARG X 325 0.083 -13.599 -5.481 1.00 11.44 O ATOM 231 CB ARG X 325 -2.693 -12.446 -5.373 1.00 60.22 C ATOM 232 CG ARG X 325 -3.570 -13.707 -5.181 1.00 41.54 C ATOM 233 CD ARG X 325 -4.208 -13.782 -3.775 1.00 5.13 C ATOM 234 NE ARG X 325 -5.004 -12.584 -3.454 1.00 72.25 N ATOM 235 CZ ARG X 325 -5.012 -11.931 -2.276 1.00 21.33 C ATOM 236 NH1 ARG X 325 -4.274 -12.339 -1.252 1.00 0.12 N ATOM 237 NH2 ARG X 325 -5.781 -10.868 -2.132 1.00 63.32 N ATOM 0 H ARG X 325 -1.175 -10.473 -5.345 1.00 62.31 H new ATOM 0 HA ARG X 325 -2.019 -12.330 -3.327 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -3.337 -11.567 -5.350 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -2.240 -12.484 -6.364 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -4.358 -13.714 -5.934 1.00 41.54 H new ATOM 0 HG3 ARG X 325 -2.962 -14.596 -5.347 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -4.845 -14.665 -3.715 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -3.423 -13.904 -3.029 1.00 5.13 H new ATOM 0 HE ARG X 325 -5.604 -12.215 -4.192 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -3.683 -13.165 -1.346 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -4.298 -11.827 -0.370 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -6.361 -10.549 -2.908 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -5.795 -10.365 -1.245 1.00 63.32 H new ATOM 251 N GLY X 326 -0.276 -14.092 -3.296 1.00 23.35 N ATOM 252 CA GLY X 326 0.806 -15.083 -3.193 1.00 31.14 C ATOM 253 C GLY X 326 1.986 -14.546 -2.384 1.00 25.12 C ATOM 254 O GLY X 326 2.993 -15.242 -2.196 1.00 22.34 O ATOM 0 H GLY X 326 -0.827 -13.990 -2.444 1.00 23.35 H new ATOM 0 HA2 GLY X 326 0.426 -15.990 -2.724 1.00 31.14 H new ATOM 0 HA3 GLY X 326 1.144 -15.358 -4.192 1.00 31.14 H new ATOM 258 N GLY X 327 1.852 -13.288 -1.914 1.00 24.21 N ATOM 259 CA GLY X 327 2.838 -12.647 -1.047 1.00 41.21 C ATOM 260 C GLY X 327 2.642 -13.006 0.424 1.00 0.32 C ATOM 261 O GLY X 327 1.748 -13.790 0.770 1.00 73.31 O ATOM 0 H GLY X 327 1.051 -12.695 -2.131 1.00 24.21 H new ATOM 0 HA2 GLY X 327 3.839 -12.943 -1.360 1.00 41.21 H new ATOM 0 HA3 GLY X 327 2.773 -11.565 -1.166 1.00 41.21 H new ATOM 265 N THR X 328 3.498 -12.438 1.283 1.00 74.45 N ATOM 266 CA THR X 328 3.425 -12.612 2.746 1.00 52.02 C ATOM 267 C THR X 328 2.356 -11.681 3.349 1.00 34.32 C ATOM 268 O THR X 328 1.676 -12.024 4.333 1.00 44.13 O ATOM 269 CB THR X 328 4.811 -12.294 3.387 1.00 65.34 C ATOM 270 OG1 THR X 328 5.239 -10.980 2.964 1.00 51.24 O ATOM 271 CG2 THR X 328 5.873 -13.343 2.996 1.00 24.43 C ATOM 0 H THR X 328 4.268 -11.840 0.984 1.00 74.45 H new ATOM 0 HA THR X 328 3.152 -13.646 2.957 1.00 52.02 H new ATOM 0 HB THR X 328 4.702 -12.323 4.471 1.00 65.34 H new ATOM 0 HG1 THR X 328 6.109 -10.774 3.365 1.00 51.24 H new ATOM 0 HG21 THR X 328 6.825 -13.088 3.461 1.00 24.43 H new ATOM 0 HG22 THR X 328 5.555 -14.328 3.338 1.00 24.43 H new ATOM 0 HG23 THR X 328 5.991 -13.355 1.912 1.00 24.43 H new ATOM 279 N GLY X 329 2.247 -10.489 2.742 1.00 42.43 N ATOM 280 CA GLY X 329 1.329 -9.450 3.175 1.00 12.44 C ATOM 281 C GLY X 329 1.968 -8.467 4.141 1.00 3.30 C ATOM 282 O GLY X 329 1.311 -7.533 4.587 1.00 41.43 O ATOM 0 H GLY X 329 2.804 -10.227 1.929 1.00 42.43 H new ATOM 0 HA2 GLY X 329 0.962 -8.909 2.303 1.00 12.44 H new ATOM 0 HA3 GLY X 329 0.464 -9.911 3.652 1.00 12.44 H new ATOM 286 N PHE X 330 3.263 -8.674 4.454 1.00 64.43 N ATOM 287 CA PHE X 330 4.010 -7.859 5.428 1.00 60.34 C ATOM 288 C PHE X 330 5.077 -7.006 4.716 1.00 52.13 C ATOM 289 O PHE X 330 5.973 -7.554 4.063 1.00 51.01 O ATOM 290 CB PHE X 330 4.678 -8.782 6.491 1.00 24.40 C ATOM 291 CG PHE X 330 5.577 -8.046 7.495 1.00 20.54 C ATOM 292 CD1 PHE X 330 5.024 -7.244 8.496 1.00 13.34 C ATOM 293 CD2 PHE X 330 6.975 -8.139 7.425 1.00 12.42 C ATOM 294 CE1 PHE X 330 5.836 -6.564 9.392 1.00 71.43 C ATOM 295 CE2 PHE X 330 7.780 -7.460 8.321 1.00 12.45 C ATOM 296 CZ PHE X 330 7.211 -6.672 9.303 1.00 14.02 C ATOM 0 H PHE X 330 3.822 -9.417 4.034 1.00 64.43 H new ATOM 0 HA PHE X 330 3.313 -7.187 5.929 1.00 60.34 H new ATOM 0 HB2 PHE X 330 3.897 -9.309 7.039 1.00 24.40 H new ATOM 0 HB3 PHE X 330 5.271 -9.538 5.977 1.00 24.40 H new ATOM 0 HD1 PHE X 330 3.951 -7.152 8.573 1.00 13.34 H new ATOM 0 HD2 PHE X 330 7.430 -8.750 6.659 1.00 12.42 H new ATOM 0 HE1 PHE X 330 5.393 -5.949 10.161 1.00 71.43 H new ATOM 0 HE2 PHE X 330 8.854 -7.546 8.253 1.00 12.45 H new ATOM 0 HZ PHE X 330 7.841 -6.140 10.001 1.00 14.02 H new ATOM 306 N CYS X 331 4.959 -5.667 4.839 1.00 15.04 N ATOM 307 CA CYS X 331 6.007 -4.721 4.431 1.00 3.22 C ATOM 308 C CYS X 331 7.077 -4.604 5.545 1.00 1.03 C ATOM 309 O CYS X 331 6.712 -4.518 6.724 1.00 52.24 O ATOM 310 CB CYS X 331 5.394 -3.329 4.136 1.00 40.12 C ATOM 311 SG CYS X 331 4.437 -3.231 2.590 1.00 41.23 S ATOM 0 H CYS X 331 4.130 -5.215 5.226 1.00 15.04 H new ATOM 0 HA CYS X 331 6.478 -5.093 3.522 1.00 3.22 H new ATOM 0 HB2 CYS X 331 4.746 -3.049 4.967 1.00 40.12 H new ATOM 0 HB3 CYS X 331 6.198 -2.594 4.097 1.00 40.12 H new ATOM 0 HG CYS X 331 3.169 -3.339 2.857 1.00 41.23 H new ATOM 316 N PRO X 332 8.410 -4.571 5.186 1.00 60.21 N ATOM 317 CA PRO X 332 9.520 -4.440 6.179 1.00 40.42 C ATOM 318 C PRO X 332 9.500 -3.074 6.905 1.00 65.51 C ATOM 319 O PRO X 332 9.939 -2.965 8.056 1.00 3.44 O ATOM 320 CB PRO X 332 10.799 -4.616 5.308 1.00 60.13 C ATOM 321 CG PRO X 332 10.383 -4.233 3.917 1.00 62.31 C ATOM 322 CD PRO X 332 8.942 -4.677 3.792 1.00 23.20 C ATOM 0 HA PRO X 332 9.450 -5.170 6.986 1.00 40.42 H new ATOM 0 HB2 PRO X 332 11.610 -3.981 5.666 1.00 60.13 H new ATOM 0 HB3 PRO X 332 11.160 -5.644 5.342 1.00 60.13 H new ATOM 0 HG2 PRO X 332 10.478 -3.159 3.760 1.00 62.31 H new ATOM 0 HG3 PRO X 332 11.010 -4.721 3.171 1.00 62.31 H new ATOM 0 HD2 PRO X 332 8.386 -4.041 3.103 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.870 -5.697 3.413 1.00 23.20 H new ATOM 330 N TYR X 333 8.962 -2.053 6.220 1.00 23.43 N ATOM 331 CA TYR X 333 8.833 -0.688 6.760 1.00 4.35 C ATOM 332 C TYR X 333 7.560 -0.568 7.614 1.00 12.03 C ATOM 333 O TYR X 333 7.423 0.371 8.405 1.00 20.54 O ATOM 334 CB TYR X 333 8.779 0.350 5.607 1.00 12.04 C ATOM 335 CG TYR X 333 9.871 0.184 4.542 1.00 54.11 C ATOM 336 CD1 TYR X 333 9.607 -0.495 3.346 1.00 25.25 C ATOM 337 CD2 TYR X 333 11.158 0.701 4.725 1.00 63.51 C ATOM 338 CE1 TYR X 333 10.583 -0.651 2.382 1.00 55.41 C ATOM 339 CE2 TYR X 333 12.132 0.546 3.757 1.00 54.21 C ATOM 340 CZ TYR X 333 11.842 -0.129 2.594 1.00 2.41 C ATOM 341 OH TYR X 333 12.825 -0.295 1.640 1.00 24.31 O ATOM 0 H TYR X 333 8.602 -2.150 5.271 1.00 23.43 H new ATOM 0 HA TYR X 333 9.705 -0.486 7.383 1.00 4.35 H new ATOM 0 HB2 TYR X 333 7.805 0.284 5.122 1.00 12.04 H new ATOM 0 HB3 TYR X 333 8.856 1.350 6.033 1.00 12.04 H new ATOM 0 HD1 TYR X 333 8.622 -0.904 3.175 1.00 25.25 H new ATOM 0 HD2 TYR X 333 11.394 1.229 5.637 1.00 63.51 H new ATOM 0 HE1 TYR X 333 10.362 -1.179 1.466 1.00 55.41 H new ATOM 0 HE2 TYR X 333 13.120 0.954 3.913 1.00 54.21 H new ATOM 0 HH TYR X 333 13.652 0.134 1.944 1.00 24.31 H new ATOM 351 N GLY X 334 6.630 -1.530 7.432 1.00 74.52 N ATOM 352 CA GLY X 334 5.334 -1.509 8.104 1.00 55.33 C ATOM 353 C GLY X 334 4.369 -0.495 7.490 1.00 53.34 C ATOM 354 O GLY X 334 4.203 -0.464 6.269 1.00 22.43 O ATOM 0 H GLY X 334 6.765 -2.333 6.818 1.00 74.52 H new ATOM 0 HA2 GLY X 334 4.889 -2.503 8.057 1.00 55.33 H new ATOM 0 HA3 GLY X 334 5.480 -1.274 9.158 1.00 55.33 H new ATOM 358 N LEU X 335 3.735 0.329 8.349 1.00 12.54 N ATOM 359 CA LEU X 335 2.805 1.405 7.918 1.00 4.42 C ATOM 360 C LEU X 335 3.593 2.571 7.288 1.00 43.42 C ATOM 361 O LEU X 335 3.068 3.307 6.441 1.00 35.31 O ATOM 362 CB LEU X 335 1.945 1.901 9.116 1.00 14.14 C ATOM 363 CG LEU X 335 0.859 2.978 8.782 1.00 3.33 C ATOM 364 CD1 LEU X 335 -0.257 2.410 7.869 1.00 71.21 C ATOM 365 CD2 LEU X 335 0.275 3.577 10.072 1.00 75.42 C ATOM 0 H LEU X 335 3.850 0.271 9.361 1.00 12.54 H new ATOM 0 HA LEU X 335 2.130 0.999 7.165 1.00 4.42 H new ATOM 0 HB2 LEU X 335 1.448 1.039 9.562 1.00 14.14 H new ATOM 0 HB3 LEU X 335 2.614 2.311 9.873 1.00 14.14 H new ATOM 0 HG LEU X 335 1.348 3.777 8.225 1.00 3.33 H new ATOM 0 HD11 LEU X 335 -0.990 3.190 7.662 1.00 71.21 H new ATOM 0 HD12 LEU X 335 0.180 2.065 6.932 1.00 71.21 H new ATOM 0 HD13 LEU X 335 -0.747 1.575 8.370 1.00 71.21 H new ATOM 0 HD21 LEU X 335 -0.478 4.323 9.818 1.00 75.42 H new ATOM 0 HD22 LEU X 335 -0.184 2.786 10.665 1.00 75.42 H new ATOM 0 HD23 LEU X 335 1.072 4.047 10.648 1.00 75.42 H new ATOM 377 N ARG X 336 4.885 2.692 7.678 1.00 4.41 N ATOM 378 CA ARG X 336 5.804 3.709 7.128 1.00 64.22 C ATOM 379 C ARG X 336 6.217 3.392 5.681 1.00 0.30 C ATOM 380 O ARG X 336 6.934 4.184 5.064 1.00 52.02 O ATOM 381 CB ARG X 336 7.081 3.858 8.001 1.00 23.12 C ATOM 382 CG ARG X 336 6.847 4.493 9.389 1.00 61.43 C ATOM 383 CD ARG X 336 8.162 4.941 10.053 1.00 71.53 C ATOM 384 NE ARG X 336 8.859 5.959 9.241 1.00 3.12 N ATOM 385 CZ ARG X 336 10.084 6.459 9.483 1.00 13.22 C ATOM 386 NH1 ARG X 336 10.799 6.050 10.529 1.00 62.11 N ATOM 387 NH2 ARG X 336 10.585 7.376 8.666 1.00 61.12 N ATOM 0 H ARG X 336 5.314 2.089 8.380 1.00 4.41 H new ATOM 0 HA ARG X 336 5.253 4.649 7.136 1.00 64.22 H new ATOM 0 HB2 ARG X 336 7.527 2.873 8.138 1.00 23.12 H new ATOM 0 HB3 ARG X 336 7.807 4.463 7.458 1.00 23.12 H new ATOM 0 HG2 ARG X 336 6.183 5.351 9.287 1.00 61.43 H new ATOM 0 HG3 ARG X 336 6.342 3.775 10.035 1.00 61.43 H new ATOM 0 HD2 ARG X 336 7.952 5.345 11.043 1.00 71.53 H new ATOM 0 HD3 ARG X 336 8.813 4.078 10.193 1.00 71.53 H new ATOM 0 HE ARG X 336 8.366 6.315 8.422 1.00 3.12 H new ATOM 0 HH11 ARG X 336 10.419 5.346 11.162 1.00 62.11 H new ATOM 0 HH12 ARG X 336 11.726 6.440 10.697 1.00 62.11 H new ATOM 0 HH21 ARG X 336 10.042 7.695 7.864 1.00 61.12 H new ATOM 0 HH22 ARG X 336 11.513 7.762 8.840 1.00 61.12 H new ATOM 401 N CYS X 337 5.798 2.226 5.160 1.00 42.44 N ATOM 402 CA CYS X 337 6.006 1.871 3.752 1.00 2.33 C ATOM 403 C CYS X 337 5.317 2.881 2.823 1.00 43.43 C ATOM 404 O CYS X 337 4.093 3.051 2.872 1.00 20.10 O ATOM 405 CB CYS X 337 5.470 0.462 3.492 1.00 74.14 C ATOM 406 SG CYS X 337 5.346 0.013 1.745 1.00 15.14 S ATOM 0 H CYS X 337 5.310 1.511 5.700 1.00 42.44 H new ATOM 0 HA CYS X 337 7.075 1.895 3.542 1.00 2.33 H new ATOM 0 HB2 CYS X 337 6.118 -0.257 3.993 1.00 74.14 H new ATOM 0 HB3 CYS X 337 4.484 0.373 3.947 1.00 74.14 H new ATOM 0 HG CYS X 337 4.164 0.321 1.301 1.00 15.14 H new ATOM 411 N GLU X 338 6.133 3.538 1.985 1.00 34.14 N ATOM 412 CA GLU X 338 5.663 4.537 1.009 1.00 23.31 C ATOM 413 C GLU X 338 4.781 3.886 -0.074 1.00 62.13 C ATOM 414 O GLU X 338 3.914 4.551 -0.651 1.00 13.31 O ATOM 415 CB GLU X 338 6.866 5.245 0.350 1.00 12.21 C ATOM 416 CG GLU X 338 7.812 4.299 -0.410 1.00 24.52 C ATOM 417 CD GLU X 338 8.977 5.032 -1.078 1.00 34.20 C ATOM 418 OE1 GLU X 338 10.068 5.099 -0.484 1.00 43.34 O ATOM 419 OE2 GLU X 338 8.798 5.555 -2.192 1.00 41.04 O ATOM 0 H GLU X 338 7.142 3.392 1.964 1.00 34.14 H new ATOM 0 HA GLU X 338 5.061 5.272 1.544 1.00 23.31 H new ATOM 0 HB2 GLU X 338 6.495 6.002 -0.341 1.00 12.21 H new ATOM 0 HB3 GLU X 338 7.433 5.767 1.120 1.00 12.21 H new ATOM 0 HG2 GLU X 338 8.206 3.555 0.282 1.00 24.52 H new ATOM 0 HG3 GLU X 338 7.246 3.760 -1.169 1.00 24.52 H new ATOM 426 N PHE X 339 5.041 2.603 -0.370 1.00 14.42 N ATOM 427 CA PHE X 339 4.222 1.819 -1.297 1.00 1.05 C ATOM 428 C PHE X 339 2.863 1.585 -0.631 1.00 62.15 C ATOM 429 O PHE X 339 2.793 0.954 0.437 1.00 54.23 O ATOM 430 CB PHE X 339 4.930 0.481 -1.639 1.00 31.22 C ATOM 431 CG PHE X 339 6.375 0.654 -2.134 1.00 32.51 C ATOM 432 CD1 PHE X 339 6.647 0.969 -3.468 1.00 12.35 C ATOM 433 CD2 PHE X 339 7.464 0.515 -1.261 1.00 52.03 C ATOM 434 CE1 PHE X 339 7.952 1.139 -3.914 1.00 4.41 C ATOM 435 CE2 PHE X 339 8.764 0.684 -1.711 1.00 32.23 C ATOM 436 CZ PHE X 339 9.006 0.996 -3.035 1.00 22.13 C ATOM 0 H PHE X 339 5.824 2.084 0.028 1.00 14.42 H new ATOM 0 HA PHE X 339 4.080 2.351 -2.238 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.933 -0.155 -0.754 1.00 31.22 H new ATOM 0 HB3 PHE X 339 4.353 -0.040 -2.404 1.00 31.22 H new ATOM 0 HD1 PHE X 339 5.829 1.082 -4.164 1.00 12.35 H new ATOM 0 HD2 PHE X 339 7.287 0.273 -0.223 1.00 52.03 H new ATOM 0 HE1 PHE X 339 8.141 1.383 -4.949 1.00 4.41 H new ATOM 0 HE2 PHE X 339 9.590 0.571 -1.025 1.00 32.23 H new ATOM 0 HZ PHE X 339 10.020 1.128 -3.382 1.00 22.13 H new ATOM 446 N VAL X 340 1.806 2.152 -1.229 1.00 51.32 N ATOM 447 CA VAL X 340 0.472 2.151 -0.632 1.00 45.13 C ATOM 448 C VAL X 340 -0.095 0.716 -0.562 1.00 44.32 C ATOM 449 O VAL X 340 0.096 -0.099 -1.471 1.00 2.03 O ATOM 450 CB VAL X 340 -0.514 3.120 -1.386 1.00 45.02 C ATOM 451 CG1 VAL X 340 -0.723 2.711 -2.859 1.00 21.34 C ATOM 452 CG2 VAL X 340 -1.858 3.223 -0.638 1.00 64.22 C ATOM 0 H VAL X 340 1.855 2.620 -2.134 1.00 51.32 H new ATOM 0 HA VAL X 340 0.569 2.529 0.386 1.00 45.13 H new ATOM 0 HB VAL X 340 -0.052 4.107 -1.397 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -1.411 3.409 -3.336 1.00 21.34 H new ATOM 0 HG12 VAL X 340 0.234 2.730 -3.381 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -1.140 1.705 -2.902 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -2.523 3.898 -1.177 1.00 64.22 H new ATOM 0 HG22 VAL X 340 -2.316 2.236 -0.575 1.00 64.22 H new ATOM 0 HG23 VAL X 340 -1.686 3.609 0.367 1.00 64.22 H new ATOM 462 N HIS X 341 -0.738 0.430 0.566 1.00 2.12 N ATOM 463 CA HIS X 341 -1.336 -0.867 0.872 1.00 2.31 C ATOM 464 C HIS X 341 -2.801 -0.885 0.384 1.00 43.14 C ATOM 465 O HIS X 341 -3.443 0.168 0.334 1.00 63.54 O ATOM 466 CB HIS X 341 -1.229 -1.128 2.406 1.00 64.31 C ATOM 467 CG HIS X 341 0.167 -0.895 2.951 1.00 52.34 C ATOM 468 ND1 HIS X 341 1.365 -1.288 2.459 1.00 1.10 N flip ATOM 469 CD2 HIS X 341 0.461 -0.115 4.050 1.00 4.15 C flip ATOM 470 CE1 HIS X 341 2.391 -0.742 3.209 1.00 14.20 C flip ATOM 471 NE2 HIS X 341 1.792 -0.046 4.167 1.00 0.33 N flip ATOM 0 H HIS X 341 -0.861 1.113 1.314 1.00 2.12 H new ATOM 0 HA HIS X 341 -0.805 -1.667 0.355 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -1.930 -0.478 2.929 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -1.528 -2.155 2.616 1.00 64.31 H new ATOM 0 HD1 HIS X 341 1.493 -1.898 1.652 1.00 1.10 H new ATOM 0 HD2 HIS X 341 -0.258 0.358 4.703 1.00 4.15 H new ATOM 0 HE1 HIS X 341 3.453 -0.857 3.049 1.00 14.20 H new ATOM 479 N PRO X 342 -3.356 -2.084 -0.001 1.00 14.14 N ATOM 480 CA PRO X 342 -4.768 -2.207 -0.434 1.00 0.44 C ATOM 481 C PRO X 342 -5.775 -1.978 0.723 1.00 3.13 C ATOM 482 O PRO X 342 -6.988 -1.977 0.498 1.00 53.25 O ATOM 483 CB PRO X 342 -4.862 -3.646 -1.015 1.00 1.03 C ATOM 484 CG PRO X 342 -3.453 -4.169 -1.082 1.00 51.23 C ATOM 485 CD PRO X 342 -2.663 -3.392 -0.058 1.00 24.40 C ATOM 0 HA PRO X 342 -5.035 -1.443 -1.164 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -5.482 -4.281 -0.382 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -5.320 -3.637 -2.004 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -3.424 -5.237 -0.866 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -3.035 -4.034 -2.080 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -2.666 -3.889 0.912 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -1.621 -3.281 -0.356 1.00 24.40 H new