USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 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 -89:sc= -2.62 USER MOD Set 1.2: X 331 CYS SG : rot -153:sc= -1.27 USER MOD Set 1.3: X 337 CYS SG : rot -108:sc= 2.22 USER MOD Set 1.4: X 341 HIS :FLIP no HE2:sc= -1.06 F(o=-8!,f=-2.7) USER MOD Single : X 318 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000998) USER MOD Single : X 321 LYS NZ :NH3+ -172:sc= -0.0241 (180deg=-0.142) USER MOD Single : X 322 ASN : amide:sc= 0.0945 K(o=0.094,f=-0.78) USER MOD Single : X 328 THR OG1 : rot 180:sc= 0 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N LYS X 318 0.273 3.276 -5.251 1.00 52.32 N ATOM 111 CA LYS X 318 1.525 2.534 -5.134 1.00 14.22 C ATOM 112 C LYS X 318 1.222 1.178 -4.459 1.00 61.43 C ATOM 113 O LYS X 318 1.132 1.118 -3.240 1.00 74.12 O ATOM 114 CB LYS X 318 2.524 3.354 -4.266 1.00 43.24 C ATOM 115 CG LYS X 318 2.869 4.771 -4.781 1.00 51.23 C ATOM 116 CD LYS X 318 3.678 5.585 -3.736 1.00 33.32 C ATOM 117 CE LYS X 318 4.091 6.979 -4.245 1.00 45.52 C ATOM 118 NZ LYS X 318 5.124 6.897 -5.314 1.00 3.40 N ATOM 0 HA LYS X 318 1.967 2.365 -6.116 1.00 14.22 H new ATOM 0 HB2 LYS X 318 2.111 3.445 -3.261 1.00 43.24 H new ATOM 0 HB3 LYS X 318 3.450 2.786 -4.179 1.00 43.24 H new ATOM 0 HG2 LYS X 318 3.444 4.692 -5.704 1.00 51.23 H new ATOM 0 HG3 LYS X 318 1.949 5.303 -5.023 1.00 51.23 H new ATOM 0 HD2 LYS X 318 3.081 5.697 -2.831 1.00 33.32 H new ATOM 0 HD3 LYS X 318 4.572 5.025 -3.461 1.00 33.32 H new ATOM 0 HE2 LYS X 318 3.213 7.500 -4.628 1.00 45.52 H new ATOM 0 HE3 LYS X 318 4.475 7.570 -3.413 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 5.387 7.857 -5.617 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 5.965 6.407 -4.947 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 4.743 6.370 -6.125 1.00 3.40 H new ATOM 132 N LEU X 319 1.013 0.115 -5.252 1.00 52.45 N ATOM 133 CA LEU X 319 0.743 -1.234 -4.709 1.00 44.11 C ATOM 134 C LEU X 319 2.032 -1.853 -4.135 1.00 64.21 C ATOM 135 O LEU X 319 3.061 -1.900 -4.817 1.00 54.01 O ATOM 136 CB LEU X 319 0.132 -2.160 -5.801 1.00 33.14 C ATOM 137 CG LEU X 319 0.054 -3.693 -5.469 1.00 54.15 C ATOM 138 CD1 LEU X 319 -0.830 -3.965 -4.237 1.00 23.12 C ATOM 139 CD2 LEU X 319 -0.426 -4.500 -6.689 1.00 12.40 C ATOM 0 H LEU X 319 1.025 0.159 -6.271 1.00 52.45 H new ATOM 0 HA LEU X 319 0.017 -1.136 -3.902 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -0.876 -1.808 -6.019 1.00 33.14 H new ATOM 0 HB3 LEU X 319 0.716 -2.040 -6.714 1.00 33.14 H new ATOM 0 HG LEU X 319 1.063 -4.025 -5.223 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -0.859 -5.037 -4.039 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -0.417 -3.447 -3.371 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -1.841 -3.604 -4.427 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -0.471 -5.558 -6.431 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -1.417 -4.157 -6.985 1.00 12.40 H new ATOM 0 HD23 LEU X 319 0.270 -4.357 -7.516 1.00 12.40 H new ATOM 151 N CYS X 320 1.954 -2.311 -2.873 1.00 74.44 N ATOM 152 CA CYS X 320 3.016 -3.103 -2.249 1.00 41.43 C ATOM 153 C CYS X 320 3.094 -4.494 -2.895 1.00 0.10 C ATOM 154 O CYS X 320 2.092 -5.210 -2.934 1.00 21.21 O ATOM 155 CB CYS X 320 2.752 -3.268 -0.748 1.00 22.52 C ATOM 156 SG CYS X 320 2.682 -1.708 0.156 1.00 60.24 S ATOM 0 H CYS X 320 1.154 -2.141 -2.263 1.00 74.44 H new ATOM 0 HA CYS X 320 3.959 -2.577 -2.396 1.00 41.43 H new ATOM 0 HB2 CYS X 320 1.810 -3.799 -0.611 1.00 22.52 H new ATOM 0 HB3 CYS X 320 3.535 -3.892 -0.317 1.00 22.52 H new ATOM 0 HG CYS X 320 3.875 -1.388 0.563 1.00 60.24 H new ATOM 161 N LYS X 321 4.299 -4.864 -3.370 1.00 61.45 N ATOM 162 CA LYS X 321 4.616 -6.223 -3.859 1.00 24.43 C ATOM 163 C LYS X 321 4.396 -7.261 -2.733 1.00 24.32 C ATOM 164 O LYS X 321 4.075 -8.422 -2.994 1.00 2.01 O ATOM 165 CB LYS X 321 6.084 -6.265 -4.372 1.00 22.41 C ATOM 166 CG LYS X 321 7.149 -5.959 -3.292 1.00 32.21 C ATOM 167 CD LYS X 321 8.583 -5.943 -3.857 1.00 24.21 C ATOM 168 CE LYS X 321 9.628 -5.658 -2.766 1.00 14.43 C ATOM 169 NZ LYS X 321 9.390 -4.362 -2.061 1.00 2.03 N ATOM 0 H LYS X 321 5.089 -4.222 -3.426 1.00 61.45 H new ATOM 0 HA LYS X 321 3.950 -6.474 -4.685 1.00 24.43 H new ATOM 0 HB2 LYS X 321 6.282 -7.252 -4.790 1.00 22.41 H new ATOM 0 HB3 LYS X 321 6.192 -5.547 -5.185 1.00 22.41 H new ATOM 0 HG2 LYS X 321 6.932 -4.993 -2.837 1.00 32.21 H new ATOM 0 HG3 LYS X 321 7.083 -6.706 -2.501 1.00 32.21 H new ATOM 0 HD2 LYS X 321 8.799 -6.904 -4.324 1.00 24.21 H new ATOM 0 HD3 LYS X 321 8.657 -5.185 -4.637 1.00 24.21 H new ATOM 0 HE2 LYS X 321 9.618 -6.470 -2.038 1.00 14.43 H new ATOM 0 HE3 LYS X 321 10.621 -5.645 -3.215 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 10.194 -4.155 -1.434 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 9.292 -3.599 -2.761 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 8.519 -4.429 -1.497 1.00 2.03 H new ATOM 183 N ASN X 322 4.545 -6.781 -1.481 1.00 11.13 N ATOM 184 CA ASN X 322 4.340 -7.560 -0.251 1.00 33.21 C ATOM 185 C ASN X 322 2.883 -8.037 -0.149 1.00 23.53 C ATOM 186 O ASN X 322 2.609 -9.190 0.183 1.00 54.12 O ATOM 187 CB ASN X 322 4.684 -6.667 0.973 1.00 24.33 C ATOM 188 CG ASN X 322 6.095 -6.073 0.895 1.00 40.13 C ATOM 189 OD1 ASN X 322 6.309 -5.049 0.250 1.00 62.33 O ATOM 190 ND2 ASN X 322 7.061 -6.689 1.557 1.00 42.42 N ATOM 0 H ASN X 322 4.818 -5.816 -1.297 1.00 11.13 H new ATOM 0 HA ASN X 322 4.988 -8.436 -0.270 1.00 33.21 H new ATOM 0 HB2 ASN X 322 3.957 -5.858 1.043 1.00 24.33 H new ATOM 0 HB3 ASN X 322 4.593 -7.257 1.885 1.00 24.33 H new ATOM 0 HD21 ASN X 322 8.010 -6.315 1.540 1.00 42.42 H new ATOM 0 HD22 ASN X 322 6.857 -7.538 2.085 1.00 42.42 H new ATOM 197 N PHE X 323 1.960 -7.115 -0.464 1.00 43.23 N ATOM 198 CA PHE X 323 0.501 -7.354 -0.430 1.00 13.13 C ATOM 199 C PHE X 323 -0.023 -7.831 -1.799 1.00 11.23 C ATOM 200 O PHE X 323 -1.169 -8.292 -1.904 1.00 64.41 O ATOM 201 CB PHE X 323 -0.238 -6.069 0.022 1.00 2.41 C ATOM 202 CG PHE X 323 -0.093 -5.719 1.510 1.00 22.32 C ATOM 203 CD1 PHE X 323 -1.185 -5.815 2.379 1.00 61.13 C ATOM 204 CD2 PHE X 323 1.126 -5.295 2.042 1.00 24.52 C ATOM 205 CE1 PHE X 323 -1.063 -5.493 3.718 1.00 34.41 C ATOM 206 CE2 PHE X 323 1.245 -4.977 3.387 1.00 0.24 C ATOM 207 CZ PHE X 323 0.150 -5.074 4.222 1.00 3.11 C ATOM 0 H PHE X 323 2.205 -6.168 -0.754 1.00 43.23 H new ATOM 0 HA PHE X 323 0.303 -8.147 0.291 1.00 13.13 H new ATOM 0 HB2 PHE X 323 0.130 -5.231 -0.569 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -1.298 -6.179 -0.207 1.00 2.41 H new ATOM 0 HD1 PHE X 323 -2.140 -6.146 1.997 1.00 61.13 H new ATOM 0 HD2 PHE X 323 1.989 -5.213 1.397 1.00 24.52 H new ATOM 0 HE1 PHE X 323 -1.920 -5.570 4.371 1.00 34.41 H new ATOM 0 HE2 PHE X 323 2.197 -4.653 3.782 1.00 0.24 H new ATOM 0 HZ PHE X 323 0.243 -4.822 5.268 1.00 3.11 H new ATOM 217 N ALA X 324 0.819 -7.716 -2.838 1.00 61.52 N ATOM 218 CA ALA X 324 0.520 -8.235 -4.185 1.00 52.34 C ATOM 219 C ALA X 324 0.737 -9.761 -4.212 1.00 3.52 C ATOM 220 O ALA X 324 1.473 -10.304 -3.370 1.00 41.33 O ATOM 221 CB ALA X 324 1.392 -7.526 -5.237 1.00 1.02 C ATOM 0 H ALA X 324 1.729 -7.260 -2.769 1.00 61.52 H new ATOM 0 HA ALA X 324 -0.523 -8.032 -4.429 1.00 52.34 H new ATOM 0 HB1 ALA X 324 1.160 -7.920 -6.227 1.00 1.02 H new ATOM 0 HB2 ALA X 324 1.189 -6.455 -5.216 1.00 1.02 H new ATOM 0 HB3 ALA X 324 2.445 -7.701 -5.015 1.00 1.02 H new ATOM 227 N ARG X 325 0.104 -10.432 -5.197 1.00 62.31 N ATOM 228 CA ARG X 325 0.087 -11.910 -5.323 1.00 51.02 C ATOM 229 C ARG X 325 1.515 -12.510 -5.349 1.00 40.43 C ATOM 230 O ARG X 325 2.417 -11.976 -6.012 1.00 11.44 O ATOM 231 CB ARG X 325 -0.703 -12.321 -6.597 1.00 60.22 C ATOM 232 CG ARG X 325 -0.179 -11.703 -7.909 1.00 41.54 C ATOM 233 CD ARG X 325 -0.975 -12.141 -9.147 1.00 5.13 C ATOM 234 NE ARG X 325 -2.397 -11.742 -9.087 1.00 72.25 N ATOM 235 CZ ARG X 325 -2.981 -10.827 -9.881 1.00 21.33 C ATOM 236 NH1 ARG X 325 -2.272 -10.183 -10.816 1.00 0.12 N ATOM 237 NH2 ARG X 325 -4.278 -10.587 -9.756 1.00 63.32 N ATOM 0 H ARG X 325 -0.416 -9.960 -5.937 1.00 62.31 H new ATOM 0 HA ARG X 325 -0.411 -12.314 -4.442 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -0.679 -13.407 -6.688 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -1.747 -12.035 -6.468 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -0.213 -10.616 -7.830 1.00 41.54 H new ATOM 0 HG3 ARG X 325 0.867 -11.981 -8.041 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -0.519 -11.709 -10.038 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -0.911 -13.224 -9.250 1.00 5.13 H new ATOM 0 HE ARG X 325 -2.983 -12.197 -8.387 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -1.279 -10.384 -10.932 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -2.725 -9.491 -11.413 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -4.826 -11.095 -9.061 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -4.729 -9.895 -10.354 1.00 63.32 H new ATOM 251 N GLY X 326 1.699 -13.612 -4.604 1.00 23.35 N ATOM 252 CA GLY X 326 3.013 -14.234 -4.402 1.00 31.14 C ATOM 253 C GLY X 326 3.701 -13.763 -3.115 1.00 25.12 C ATOM 254 O GLY X 326 4.735 -14.323 -2.731 1.00 22.34 O ATOM 0 H GLY X 326 0.939 -14.095 -4.125 1.00 23.35 H new ATOM 0 HA2 GLY X 326 2.896 -15.317 -4.371 1.00 31.14 H new ATOM 0 HA3 GLY X 326 3.653 -14.007 -5.255 1.00 31.14 H new ATOM 258 N GLY X 327 3.135 -12.718 -2.463 1.00 24.21 N ATOM 259 CA GLY X 327 3.631 -12.214 -1.168 1.00 41.21 C ATOM 260 C GLY X 327 2.891 -12.828 0.020 1.00 0.32 C ATOM 261 O GLY X 327 2.151 -13.807 -0.132 1.00 73.31 O ATOM 0 H GLY X 327 2.328 -12.207 -2.821 1.00 24.21 H new ATOM 0 HA2 GLY X 327 4.696 -12.431 -1.081 1.00 41.21 H new ATOM 0 HA3 GLY X 327 3.523 -11.130 -1.138 1.00 41.21 H new ATOM 265 N THR X 328 3.092 -12.250 1.215 1.00 74.45 N ATOM 266 CA THR X 328 2.469 -12.726 2.473 1.00 52.02 C ATOM 267 C THR X 328 1.535 -11.647 3.058 1.00 34.32 C ATOM 268 O THR X 328 0.627 -11.965 3.835 1.00 44.13 O ATOM 269 CB THR X 328 3.557 -13.114 3.525 1.00 65.34 C ATOM 270 OG1 THR X 328 4.390 -11.979 3.801 1.00 51.24 O ATOM 271 CG2 THR X 328 4.438 -14.286 3.049 1.00 24.43 C ATOM 0 H THR X 328 3.693 -11.436 1.343 1.00 74.45 H new ATOM 0 HA THR X 328 1.882 -13.614 2.239 1.00 52.02 H new ATOM 0 HB THR X 328 3.036 -13.433 4.428 1.00 65.34 H new ATOM 0 HG1 THR X 328 5.070 -12.225 4.462 1.00 51.24 H new ATOM 0 HG21 THR X 328 5.179 -14.519 3.814 1.00 24.43 H new ATOM 0 HG22 THR X 328 3.814 -15.161 2.870 1.00 24.43 H new ATOM 0 HG23 THR X 328 4.946 -14.008 2.125 1.00 24.43 H new ATOM 279 N GLY X 329 1.761 -10.380 2.665 1.00 42.43 N ATOM 280 CA GLY X 329 1.009 -9.237 3.197 1.00 12.44 C ATOM 281 C GLY X 329 1.731 -8.555 4.345 1.00 3.30 C ATOM 282 O GLY X 329 1.100 -7.891 5.177 1.00 41.43 O ATOM 0 H GLY X 329 2.466 -10.124 1.974 1.00 42.43 H new ATOM 0 HA2 GLY X 329 0.837 -8.515 2.399 1.00 12.44 H new ATOM 0 HA3 GLY X 329 0.030 -9.576 3.537 1.00 12.44 H new ATOM 286 N PHE X 330 3.054 -8.768 4.422 1.00 64.43 N ATOM 287 CA PHE X 330 3.930 -8.103 5.401 1.00 60.34 C ATOM 288 C PHE X 330 4.935 -7.179 4.688 1.00 52.13 C ATOM 289 O PHE X 330 5.841 -7.668 4.001 1.00 51.01 O ATOM 290 CB PHE X 330 4.656 -9.170 6.270 1.00 24.40 C ATOM 291 CG PHE X 330 5.630 -8.595 7.307 1.00 20.54 C ATOM 292 CD1 PHE X 330 5.158 -8.046 8.496 1.00 13.34 C ATOM 293 CD2 PHE X 330 7.016 -8.592 7.087 1.00 12.42 C ATOM 294 CE1 PHE X 330 6.028 -7.519 9.428 1.00 71.43 C ATOM 295 CE2 PHE X 330 7.883 -8.065 8.023 1.00 12.45 C ATOM 296 CZ PHE X 330 7.389 -7.525 9.191 1.00 14.02 C ATOM 0 H PHE X 330 3.549 -9.410 3.803 1.00 64.43 H new ATOM 0 HA PHE X 330 3.324 -7.481 6.060 1.00 60.34 H new ATOM 0 HB2 PHE X 330 3.907 -9.769 6.788 1.00 24.40 H new ATOM 0 HB3 PHE X 330 5.204 -9.844 5.612 1.00 24.40 H new ATOM 0 HD1 PHE X 330 4.096 -8.032 8.692 1.00 13.34 H new ATOM 0 HD2 PHE X 330 7.410 -9.008 6.172 1.00 12.42 H new ATOM 0 HE1 PHE X 330 5.644 -7.100 10.346 1.00 71.43 H new ATOM 0 HE2 PHE X 330 8.947 -8.076 7.840 1.00 12.45 H new ATOM 0 HZ PHE X 330 8.066 -7.107 9.921 1.00 14.02 H new ATOM 306 N CYS X 331 4.754 -5.851 4.844 1.00 15.04 N ATOM 307 CA CYS X 331 5.785 -4.855 4.498 1.00 3.22 C ATOM 308 C CYS X 331 6.774 -4.733 5.683 1.00 1.03 C ATOM 309 O CYS X 331 6.339 -4.424 6.796 1.00 52.24 O ATOM 310 CB CYS X 331 5.148 -3.474 4.195 1.00 40.12 C ATOM 311 SG CYS X 331 4.102 -3.437 2.714 1.00 41.23 S ATOM 0 H CYS X 331 3.894 -5.443 5.211 1.00 15.04 H new ATOM 0 HA CYS X 331 6.310 -5.183 3.601 1.00 3.22 H new ATOM 0 HB2 CYS X 331 4.551 -3.167 5.054 1.00 40.12 H new ATOM 0 HB3 CYS X 331 5.944 -2.738 4.081 1.00 40.12 H new ATOM 0 HG CYS X 331 4.092 -2.235 2.219 1.00 41.23 H new ATOM 316 N PRO X 332 8.116 -4.964 5.479 1.00 60.21 N ATOM 317 CA PRO X 332 9.125 -4.845 6.572 1.00 40.42 C ATOM 318 C PRO X 332 9.358 -3.386 7.015 1.00 65.51 C ATOM 319 O PRO X 332 9.995 -3.131 8.041 1.00 3.44 O ATOM 320 CB PRO X 332 10.396 -5.461 5.942 1.00 60.13 C ATOM 321 CG PRO X 332 10.235 -5.233 4.467 1.00 62.31 C ATOM 322 CD PRO X 332 8.751 -5.370 4.189 1.00 23.20 C ATOM 0 HA PRO X 332 8.807 -5.347 7.486 1.00 40.42 H new ATOM 0 HB2 PRO X 332 11.299 -4.982 6.321 1.00 60.13 H new ATOM 0 HB3 PRO X 332 10.478 -6.523 6.172 1.00 60.13 H new ATOM 0 HG2 PRO X 332 10.597 -4.245 4.182 1.00 62.31 H new ATOM 0 HG3 PRO X 332 10.809 -5.961 3.894 1.00 62.31 H new ATOM 0 HD2 PRO X 332 8.436 -4.728 3.367 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.486 -6.391 3.915 1.00 23.20 H new ATOM 330 N TYR X 333 8.843 -2.441 6.207 1.00 23.43 N ATOM 331 CA TYR X 333 8.911 -1.002 6.489 1.00 4.35 C ATOM 332 C TYR X 333 7.738 -0.572 7.390 1.00 12.03 C ATOM 333 O TYR X 333 7.886 0.334 8.221 1.00 20.54 O ATOM 334 CB TYR X 333 8.881 -0.202 5.164 1.00 12.04 C ATOM 335 CG TYR X 333 9.952 -0.620 4.148 1.00 54.11 C ATOM 336 CD1 TYR X 333 9.641 -1.442 3.059 1.00 25.25 C ATOM 337 CD2 TYR X 333 11.278 -0.205 4.289 1.00 63.51 C ATOM 338 CE1 TYR X 333 10.609 -1.833 2.155 1.00 55.41 C ATOM 339 CE2 TYR X 333 12.250 -0.592 3.384 1.00 54.21 C ATOM 340 CZ TYR X 333 11.913 -1.406 2.319 1.00 2.41 C ATOM 341 OH TYR X 333 12.882 -1.802 1.420 1.00 24.31 O ATOM 0 H TYR X 333 8.365 -2.661 5.333 1.00 23.43 H new ATOM 0 HA TYR X 333 9.845 -0.794 7.012 1.00 4.35 H new ATOM 0 HB2 TYR X 333 7.898 -0.317 4.706 1.00 12.04 H new ATOM 0 HB3 TYR X 333 9.005 0.857 5.390 1.00 12.04 H new ATOM 0 HD1 TYR X 333 8.623 -1.777 2.923 1.00 25.25 H new ATOM 0 HD2 TYR X 333 11.549 0.430 5.120 1.00 63.51 H new ATOM 0 HE1 TYR X 333 10.348 -2.470 1.323 1.00 55.41 H new ATOM 0 HE2 TYR X 333 13.270 -0.259 3.509 1.00 54.21 H new ATOM 0 HH TYR X 333 13.745 -1.414 1.677 1.00 24.31 H new ATOM 351 N GLY X 334 6.575 -1.233 7.194 1.00 74.52 N ATOM 352 CA GLY X 334 5.355 -0.945 7.948 1.00 55.33 C ATOM 353 C GLY X 334 4.867 0.491 7.781 1.00 53.34 C ATOM 354 O GLY X 334 4.267 0.822 6.761 1.00 22.43 O ATOM 0 H GLY X 334 6.466 -1.979 6.507 1.00 74.52 H new ATOM 0 HA2 GLY X 334 4.568 -1.628 7.628 1.00 55.33 H new ATOM 0 HA3 GLY X 334 5.535 -1.140 9.005 1.00 55.33 H new ATOM 358 N LEU X 335 5.156 1.346 8.782 1.00 12.54 N ATOM 359 CA LEU X 335 4.771 2.772 8.777 1.00 4.42 C ATOM 360 C LEU X 335 5.577 3.545 7.718 1.00 43.42 C ATOM 361 O LEU X 335 5.052 4.446 7.050 1.00 35.31 O ATOM 362 CB LEU X 335 4.987 3.397 10.191 1.00 14.14 C ATOM 363 CG LEU X 335 4.561 4.897 10.372 1.00 3.33 C ATOM 364 CD1 LEU X 335 3.068 5.107 10.048 1.00 71.21 C ATOM 365 CD2 LEU X 335 4.894 5.403 11.792 1.00 75.42 C ATOM 0 H LEU X 335 5.665 1.066 9.620 1.00 12.54 H new ATOM 0 HA LEU X 335 3.713 2.844 8.524 1.00 4.42 H new ATOM 0 HB2 LEU X 335 4.436 2.797 10.916 1.00 14.14 H new ATOM 0 HB3 LEU X 335 6.044 3.311 10.443 1.00 14.14 H new ATOM 0 HG LEU X 335 5.138 5.486 9.659 1.00 3.33 H new ATOM 0 HD11 LEU X 335 2.810 6.157 10.185 1.00 71.21 H new ATOM 0 HD12 LEU X 335 2.876 4.818 9.015 1.00 71.21 H new ATOM 0 HD13 LEU X 335 2.461 4.495 10.715 1.00 71.21 H new ATOM 0 HD21 LEU X 335 4.588 6.445 11.888 1.00 75.42 H new ATOM 0 HD22 LEU X 335 4.362 4.799 12.527 1.00 75.42 H new ATOM 0 HD23 LEU X 335 5.967 5.323 11.964 1.00 75.42 H new ATOM 377 N ARG X 336 6.853 3.141 7.545 1.00 4.41 N ATOM 378 CA ARG X 336 7.794 3.796 6.613 1.00 64.22 C ATOM 379 C ARG X 336 7.644 3.267 5.163 1.00 0.30 C ATOM 380 O ARG X 336 8.499 3.534 4.308 1.00 52.02 O ATOM 381 CB ARG X 336 9.250 3.595 7.122 1.00 23.12 C ATOM 382 CG ARG X 336 9.495 4.040 8.584 1.00 61.43 C ATOM 383 CD ARG X 336 10.971 3.936 9.005 1.00 71.53 C ATOM 384 NE ARG X 336 11.173 4.213 10.439 1.00 3.12 N ATOM 385 CZ ARG X 336 12.364 4.408 11.026 1.00 13.22 C ATOM 386 NH1 ARG X 336 13.493 4.375 10.313 1.00 62.11 N ATOM 387 NH2 ARG X 336 12.429 4.609 12.337 1.00 61.12 N ATOM 0 H ARG X 336 7.259 2.352 8.047 1.00 4.41 H new ATOM 0 HA ARG X 336 7.558 4.860 6.586 1.00 64.22 H new ATOM 0 HB2 ARG X 336 9.510 2.540 7.030 1.00 23.12 H new ATOM 0 HB3 ARG X 336 9.927 4.148 6.471 1.00 23.12 H new ATOM 0 HG2 ARG X 336 9.160 5.070 8.705 1.00 61.43 H new ATOM 0 HG3 ARG X 336 8.889 3.427 9.251 1.00 61.43 H new ATOM 0 HD2 ARG X 336 11.340 2.936 8.776 1.00 71.53 H new ATOM 0 HD3 ARG X 336 11.563 4.637 8.417 1.00 71.53 H new ATOM 0 HE ARG X 336 10.343 4.260 11.031 1.00 3.12 H new ATOM 0 HH11 ARG X 336 13.457 4.200 9.309 1.00 62.11 H new ATOM 0 HH12 ARG X 336 14.391 4.525 10.773 1.00 62.11 H new ATOM 0 HH21 ARG X 336 11.575 4.615 12.895 1.00 61.12 H new ATOM 0 HH22 ARG X 336 13.333 4.757 12.786 1.00 61.12 H new ATOM 401 N CYS X 337 6.560 2.512 4.903 1.00 42.44 N ATOM 402 CA CYS X 337 6.245 1.970 3.573 1.00 2.33 C ATOM 403 C CYS X 337 5.708 3.093 2.666 1.00 43.43 C ATOM 404 O CYS X 337 4.702 3.732 2.998 1.00 20.10 O ATOM 405 CB CYS X 337 5.215 0.826 3.722 1.00 74.14 C ATOM 406 SG CYS X 337 4.848 -0.091 2.199 1.00 15.14 S ATOM 0 H CYS X 337 5.875 2.261 5.616 1.00 42.44 H new ATOM 0 HA CYS X 337 7.146 1.567 3.109 1.00 2.33 H new ATOM 0 HB2 CYS X 337 5.583 0.123 4.470 1.00 74.14 H new ATOM 0 HB3 CYS X 337 4.285 1.244 4.108 1.00 74.14 H new ATOM 0 HG CYS X 337 3.652 0.211 1.788 1.00 15.14 H new ATOM 411 N GLU X 338 6.421 3.363 1.551 1.00 34.14 N ATOM 412 CA GLU X 338 5.983 4.335 0.525 1.00 23.31 C ATOM 413 C GLU X 338 4.703 3.848 -0.156 1.00 62.13 C ATOM 414 O GLU X 338 3.807 4.633 -0.482 1.00 13.31 O ATOM 415 CB GLU X 338 7.069 4.523 -0.562 1.00 12.21 C ATOM 416 CG GLU X 338 8.399 5.106 -0.072 1.00 24.52 C ATOM 417 CD GLU X 338 9.405 5.289 -1.222 1.00 34.20 C ATOM 418 OE1 GLU X 338 10.338 4.468 -1.358 1.00 43.34 O ATOM 419 OE2 GLU X 338 9.236 6.233 -2.021 1.00 41.04 O ATOM 0 H GLU X 338 7.312 2.916 1.337 1.00 34.14 H new ATOM 0 HA GLU X 338 5.804 5.284 1.030 1.00 23.31 H new ATOM 0 HB2 GLU X 338 7.265 3.556 -1.026 1.00 12.21 H new ATOM 0 HB3 GLU X 338 6.671 5.175 -1.340 1.00 12.21 H new ATOM 0 HG2 GLU X 338 8.219 6.068 0.409 1.00 24.52 H new ATOM 0 HG3 GLU X 338 8.827 4.447 0.684 1.00 24.52 H new ATOM 426 N PHE X 339 4.661 2.530 -0.364 1.00 14.42 N ATOM 427 CA PHE X 339 3.599 1.860 -1.093 1.00 1.05 C ATOM 428 C PHE X 339 2.378 1.653 -0.181 1.00 62.15 C ATOM 429 O PHE X 339 2.476 1.051 0.901 1.00 54.23 O ATOM 430 CB PHE X 339 4.133 0.522 -1.670 1.00 31.22 C ATOM 431 CG PHE X 339 5.237 0.697 -2.722 1.00 32.51 C ATOM 432 CD1 PHE X 339 4.943 0.660 -4.088 1.00 12.35 C ATOM 433 CD2 PHE X 339 6.565 0.921 -2.345 1.00 52.03 C ATOM 434 CE1 PHE X 339 5.931 0.842 -5.037 1.00 4.41 C ATOM 435 CE2 PHE X 339 7.552 1.099 -3.298 1.00 32.23 C ATOM 436 CZ PHE X 339 7.236 1.058 -4.644 1.00 22.13 C ATOM 0 H PHE X 339 5.380 1.893 -0.021 1.00 14.42 H new ATOM 0 HA PHE X 339 3.273 2.479 -1.929 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.517 -0.088 -0.852 1.00 31.22 H new ATOM 0 HB3 PHE X 339 3.304 -0.027 -2.115 1.00 31.22 H new ATOM 0 HD1 PHE X 339 3.926 0.486 -4.407 1.00 12.35 H new ATOM 0 HD2 PHE X 339 6.823 0.955 -1.297 1.00 52.03 H new ATOM 0 HE1 PHE X 339 5.681 0.815 -6.087 1.00 4.41 H new ATOM 0 HE2 PHE X 339 8.573 1.271 -2.990 1.00 32.23 H new ATOM 0 HZ PHE X 339 8.009 1.195 -5.386 1.00 22.13 H new ATOM 446 N VAL X 340 1.245 2.203 -0.629 1.00 51.32 N ATOM 447 CA VAL X 340 -0.051 2.076 0.050 1.00 45.13 C ATOM 448 C VAL X 340 -0.616 0.656 -0.153 1.00 44.32 C ATOM 449 O VAL X 340 -0.410 0.027 -1.202 1.00 2.03 O ATOM 450 CB VAL X 340 -1.063 3.171 -0.455 1.00 45.02 C ATOM 451 CG1 VAL X 340 -1.229 3.125 -1.982 1.00 21.34 C ATOM 452 CG2 VAL X 340 -2.432 3.083 0.271 1.00 64.22 C ATOM 0 H VAL X 340 1.200 2.756 -1.485 1.00 51.32 H new ATOM 0 HA VAL X 340 0.097 2.238 1.118 1.00 45.13 H new ATOM 0 HB VAL X 340 -0.633 4.140 -0.201 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -1.935 3.895 -2.295 1.00 21.34 H new ATOM 0 HG12 VAL X 340 -0.265 3.302 -2.458 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -1.606 2.146 -2.278 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -3.097 3.858 -0.111 1.00 64.22 H new ATOM 0 HG22 VAL X 340 -2.876 2.104 0.093 1.00 64.22 H new ATOM 0 HG23 VAL X 340 -2.286 3.225 1.342 1.00 64.22 H new ATOM 462 N HIS X 341 -1.302 0.153 0.873 1.00 2.12 N ATOM 463 CA HIS X 341 -1.803 -1.224 0.908 1.00 2.31 C ATOM 464 C HIS X 341 -3.196 -1.291 0.225 1.00 43.14 C ATOM 465 O HIS X 341 -4.019 -0.394 0.442 1.00 63.54 O ATOM 466 CB HIS X 341 -1.793 -1.698 2.391 1.00 64.31 C ATOM 467 CG HIS X 341 -0.442 -1.481 3.035 1.00 52.34 C ATOM 468 ND1 HIS X 341 0.795 -1.687 2.519 1.00 1.10 N flip ATOM 469 CD2 HIS X 341 -0.238 -0.903 4.265 1.00 4.15 C flip ATOM 470 CE1 HIS X 341 1.763 -1.229 3.411 1.00 14.20 C flip ATOM 471 NE2 HIS X 341 1.080 -0.758 4.450 1.00 0.33 N flip ATOM 0 H HIS X 341 -1.528 0.691 1.709 1.00 2.12 H new ATOM 0 HA HIS X 341 -1.169 -1.908 0.343 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -2.555 -1.157 2.952 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -2.053 -2.755 2.438 1.00 64.31 H new ATOM 0 HD1 HIS X 341 0.988 -2.114 1.613 1.00 1.10 H new ATOM 0 HD2 HIS X 341 -1.010 -0.615 4.964 1.00 4.15 H new ATOM 0 HE1 HIS X 341 2.835 -1.252 3.285 1.00 14.20 H new ATOM 479 N PRO X 342 -3.455 -2.347 -0.638 1.00 14.14 N ATOM 480 CA PRO X 342 -4.657 -2.435 -1.523 1.00 0.44 C ATOM 481 C PRO X 342 -5.992 -2.233 -0.788 1.00 3.13 C ATOM 482 O PRO X 342 -6.953 -1.750 -1.372 1.00 53.25 O ATOM 483 CB PRO X 342 -4.551 -3.855 -2.155 1.00 1.03 C ATOM 484 CG PRO X 342 -3.552 -4.586 -1.305 1.00 51.23 C ATOM 485 CD PRO X 342 -2.584 -3.528 -0.826 1.00 24.40 C ATOM 0 HA PRO X 342 -4.661 -1.633 -2.261 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -5.516 -4.361 -2.152 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -4.222 -3.801 -3.193 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -4.039 -5.083 -0.466 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -3.039 -5.358 -1.878 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -2.093 -3.820 0.102 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -1.798 -3.338 -1.557 1.00 24.40 H new