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= -2.79 USER MOD Set 1.2: X 331 CYS SG : rot 48:sc= 0.981! USER MOD Set 1.3: X 337 CYS SG : rot 167:sc= 0.459 USER MOD Set 1.4: X 341 HIS :FLIP no HE2:sc= -3.99! C(o=-11!,f=-5.3!) USER MOD Single : X 318 LYS NZ :NH3+ 169:sc= -0.0481 (180deg=-0.243) USER MOD Single : X 321 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 322 ASN : amide:sc= -1.43 X(o=-1.4,f=-1.1) USER MOD Single : X 328 THR OG1 : rot 171:sc=-0.00781 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N LYS X 318 0.492 2.662 -5.730 1.00 52.32 N ATOM 111 CA LYS X 318 1.287 1.462 -6.005 1.00 14.22 C ATOM 112 C LYS X 318 0.991 0.439 -4.913 1.00 61.43 C ATOM 113 O LYS X 318 1.291 0.686 -3.739 1.00 74.12 O ATOM 114 CB LYS X 318 2.817 1.755 -6.064 1.00 43.24 C ATOM 115 CG LYS X 318 3.283 2.504 -7.331 1.00 51.23 C ATOM 116 CD LYS X 318 4.814 2.731 -7.382 1.00 33.32 C ATOM 117 CE LYS X 318 5.248 3.484 -8.654 1.00 45.52 C ATOM 118 NZ LYS X 318 4.557 4.799 -8.784 1.00 3.40 N ATOM 0 HA LYS X 318 1.009 1.081 -6.988 1.00 14.22 H new ATOM 0 HB2 LYS X 318 3.094 2.342 -5.189 1.00 43.24 H new ATOM 0 HB3 LYS X 318 3.357 0.810 -5.998 1.00 43.24 H new ATOM 0 HG2 LYS X 318 2.977 1.939 -8.211 1.00 51.23 H new ATOM 0 HG3 LYS X 318 2.778 3.469 -7.380 1.00 51.23 H new ATOM 0 HD2 LYS X 318 5.125 3.296 -6.503 1.00 33.32 H new ATOM 0 HD3 LYS X 318 5.324 1.769 -7.340 1.00 33.32 H new ATOM 0 HE2 LYS X 318 6.326 3.641 -8.633 1.00 45.52 H new ATOM 0 HE3 LYS X 318 5.032 2.872 -9.530 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 5.005 5.353 -9.541 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 3.555 4.643 -9.016 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 4.628 5.319 -7.886 1.00 3.40 H new ATOM 132 N LEU X 319 0.348 -0.678 -5.308 1.00 52.45 N ATOM 133 CA LEU X 319 0.231 -1.878 -4.471 1.00 44.11 C ATOM 134 C LEU X 319 1.638 -2.336 -4.074 1.00 64.21 C ATOM 135 O LEU X 319 2.547 -2.341 -4.920 1.00 54.01 O ATOM 136 CB LEU X 319 -0.492 -3.021 -5.241 1.00 33.14 C ATOM 137 CG LEU X 319 -0.528 -4.425 -4.537 1.00 54.15 C ATOM 138 CD1 LEU X 319 -1.307 -4.371 -3.211 1.00 23.12 C ATOM 139 CD2 LEU X 319 -1.105 -5.504 -5.471 1.00 12.40 C ATOM 0 H LEU X 319 -0.104 -0.769 -6.218 1.00 52.45 H new ATOM 0 HA LEU X 319 -0.356 -1.640 -3.584 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -1.519 -2.708 -5.432 1.00 33.14 H new ATOM 0 HB3 LEU X 319 -0.009 -3.138 -6.211 1.00 33.14 H new ATOM 0 HG LEU X 319 0.501 -4.698 -4.305 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -1.312 -5.359 -2.751 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -0.829 -3.660 -2.537 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -2.332 -4.056 -3.404 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -1.117 -6.464 -4.955 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -2.122 -5.233 -5.756 1.00 12.40 H new ATOM 0 HD23 LEU X 319 -0.486 -5.580 -6.365 1.00 12.40 H new ATOM 151 N CYS X 320 1.808 -2.691 -2.798 1.00 74.44 N ATOM 152 CA CYS X 320 3.079 -3.183 -2.274 1.00 41.43 C ATOM 153 C CYS X 320 3.475 -4.505 -2.940 1.00 0.10 C ATOM 154 O CYS X 320 2.673 -5.437 -3.015 1.00 21.21 O ATOM 155 CB CYS X 320 2.995 -3.344 -0.751 1.00 22.52 C ATOM 156 SG CYS X 320 2.610 -1.789 0.087 1.00 60.24 S ATOM 0 H CYS X 320 1.065 -2.644 -2.100 1.00 74.44 H new ATOM 0 HA CYS X 320 3.853 -2.451 -2.505 1.00 41.43 H new ATOM 0 HB2 CYS X 320 2.231 -4.083 -0.508 1.00 22.52 H new ATOM 0 HB3 CYS X 320 3.943 -3.730 -0.376 1.00 22.52 H new ATOM 0 HG CYS X 320 3.040 -1.839 1.313 1.00 60.24 H new ATOM 161 N LYS X 321 4.717 -4.529 -3.433 1.00 61.45 N ATOM 162 CA LYS X 321 5.402 -5.728 -3.951 1.00 24.43 C ATOM 163 C LYS X 321 5.509 -6.825 -2.870 1.00 24.32 C ATOM 164 O LYS X 321 5.672 -8.005 -3.176 1.00 2.01 O ATOM 165 CB LYS X 321 6.815 -5.306 -4.432 1.00 22.41 C ATOM 166 CG LYS X 321 7.670 -4.611 -3.337 1.00 32.21 C ATOM 167 CD LYS X 321 9.011 -4.065 -3.861 1.00 24.21 C ATOM 168 CE LYS X 321 9.904 -5.145 -4.494 1.00 14.43 C ATOM 169 NZ LYS X 321 11.235 -4.605 -4.871 1.00 2.03 N ATOM 0 H LYS X 321 5.296 -3.691 -3.486 1.00 61.45 H new ATOM 0 HA LYS X 321 4.827 -6.145 -4.778 1.00 24.43 H new ATOM 0 HB2 LYS X 321 7.346 -6.189 -4.788 1.00 22.41 H new ATOM 0 HB3 LYS X 321 6.713 -4.631 -5.282 1.00 22.41 H new ATOM 0 HG2 LYS X 321 7.096 -3.791 -2.905 1.00 32.21 H new ATOM 0 HG3 LYS X 321 7.865 -5.321 -2.534 1.00 32.21 H new ATOM 0 HD2 LYS X 321 8.815 -3.288 -4.599 1.00 24.21 H new ATOM 0 HD3 LYS X 321 9.550 -3.595 -3.038 1.00 24.21 H new ATOM 0 HE2 LYS X 321 10.031 -5.969 -3.792 1.00 14.43 H new ATOM 0 HE3 LYS X 321 9.413 -5.552 -5.378 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 11.809 -5.362 -5.294 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 11.115 -3.835 -5.560 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 11.714 -4.240 -4.023 1.00 2.03 H new ATOM 183 N ASN X 322 5.458 -6.386 -1.601 1.00 11.13 N ATOM 184 CA ASN X 322 5.402 -7.270 -0.432 1.00 33.21 C ATOM 185 C ASN X 322 4.056 -8.010 -0.416 1.00 23.53 C ATOM 186 O ASN X 322 4.022 -9.232 -0.344 1.00 54.12 O ATOM 187 CB ASN X 322 5.562 -6.417 0.853 1.00 24.33 C ATOM 188 CG ASN X 322 6.824 -5.552 0.829 1.00 40.13 C ATOM 189 OD1 ASN X 322 6.811 -4.442 0.285 1.00 62.33 O ATOM 190 ND2 ASN X 322 7.905 -6.027 1.429 1.00 42.42 N ATOM 0 H ASN X 322 5.455 -5.395 -1.359 1.00 11.13 H new ATOM 0 HA ASN X 322 6.206 -8.004 -0.478 1.00 33.21 H new ATOM 0 HB2 ASN X 322 4.688 -5.776 0.971 1.00 24.33 H new ATOM 0 HB3 ASN X 322 5.593 -7.076 1.721 1.00 24.33 H new ATOM 0 HD21 ASN X 322 8.761 -5.473 1.452 1.00 42.42 H new ATOM 0 HD22 ASN X 322 7.882 -6.947 1.868 1.00 42.42 H new ATOM 197 N PHE X 323 2.962 -7.243 -0.630 1.00 43.23 N ATOM 198 CA PHE X 323 1.573 -7.762 -0.602 1.00 13.13 C ATOM 199 C PHE X 323 1.255 -8.569 -1.880 1.00 11.23 C ATOM 200 O PHE X 323 0.378 -9.442 -1.868 1.00 64.41 O ATOM 201 CB PHE X 323 0.557 -6.590 -0.411 1.00 2.41 C ATOM 202 CG PHE X 323 0.434 -6.066 1.036 1.00 22.32 C ATOM 203 CD1 PHE X 323 -0.809 -6.000 1.674 1.00 61.13 C ATOM 204 CD2 PHE X 323 1.556 -5.644 1.759 1.00 24.52 C ATOM 205 CE1 PHE X 323 -0.928 -5.534 2.971 1.00 34.41 C ATOM 206 CE2 PHE X 323 1.432 -5.178 3.060 1.00 0.24 C ATOM 207 CZ PHE X 323 0.194 -5.122 3.664 1.00 3.11 C ATOM 0 H PHE X 323 3.017 -6.244 -0.828 1.00 43.23 H new ATOM 0 HA PHE X 323 1.479 -8.439 0.247 1.00 13.13 H new ATOM 0 HB2 PHE X 323 0.852 -5.764 -1.057 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -0.426 -6.922 -0.747 1.00 2.41 H new ATOM 0 HD1 PHE X 323 -1.694 -6.319 1.143 1.00 61.13 H new ATOM 0 HD2 PHE X 323 2.532 -5.682 1.298 1.00 24.52 H new ATOM 0 HE1 PHE X 323 -1.899 -5.492 3.442 1.00 34.41 H new ATOM 0 HE2 PHE X 323 2.309 -4.858 3.602 1.00 0.24 H new ATOM 0 HZ PHE X 323 0.101 -4.757 4.676 1.00 3.11 H new ATOM 217 N ALA X 324 1.979 -8.261 -2.971 1.00 61.52 N ATOM 218 CA ALA X 324 1.941 -9.052 -4.209 1.00 52.34 C ATOM 219 C ALA X 324 2.724 -10.355 -3.984 1.00 3.52 C ATOM 220 O ALA X 324 3.872 -10.309 -3.518 1.00 41.33 O ATOM 221 CB ALA X 324 2.527 -8.240 -5.379 1.00 1.02 C ATOM 0 H ALA X 324 2.605 -7.457 -3.017 1.00 61.52 H new ATOM 0 HA ALA X 324 0.911 -9.297 -4.467 1.00 52.34 H new ATOM 0 HB1 ALA X 324 2.493 -8.838 -6.290 1.00 1.02 H new ATOM 0 HB2 ALA X 324 1.943 -7.331 -5.520 1.00 1.02 H new ATOM 0 HB3 ALA X 324 3.561 -7.976 -5.157 1.00 1.02 H new ATOM 227 N ARG X 325 2.083 -11.505 -4.288 1.00 62.31 N ATOM 228 CA ARG X 325 2.653 -12.841 -4.022 1.00 51.02 C ATOM 229 C ARG X 325 3.959 -13.036 -4.821 1.00 40.43 C ATOM 230 O ARG X 325 4.049 -12.646 -5.986 1.00 11.44 O ATOM 231 CB ARG X 325 1.607 -13.955 -4.310 1.00 60.22 C ATOM 232 CG ARG X 325 2.109 -15.402 -4.078 1.00 41.54 C ATOM 233 CD ARG X 325 0.966 -16.433 -4.018 1.00 5.13 C ATOM 234 NE ARG X 325 0.057 -16.353 -5.189 1.00 72.25 N ATOM 235 CZ ARG X 325 -0.717 -17.354 -5.647 1.00 21.33 C ATOM 236 NH1 ARG X 325 -0.715 -18.547 -5.062 1.00 0.12 N ATOM 237 NH2 ARG X 325 -1.502 -17.150 -6.691 1.00 63.32 N ATOM 0 H ARG X 325 1.161 -11.532 -4.722 1.00 62.31 H new ATOM 0 HA ARG X 325 2.907 -12.915 -2.965 1.00 51.02 H new ATOM 0 HB2 ARG X 325 0.734 -13.784 -3.680 1.00 60.22 H new ATOM 0 HB3 ARG X 325 1.276 -13.863 -5.345 1.00 60.22 H new ATOM 0 HG2 ARG X 325 2.796 -15.675 -4.879 1.00 41.54 H new ATOM 0 HG3 ARG X 325 2.674 -15.440 -3.147 1.00 41.54 H new ATOM 0 HD2 ARG X 325 1.390 -17.436 -3.961 1.00 5.13 H new ATOM 0 HD3 ARG X 325 0.390 -16.278 -3.106 1.00 5.13 H new ATOM 0 HE ARG X 325 0.016 -15.465 -5.688 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -0.120 -18.716 -4.251 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -1.309 -19.293 -5.424 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -1.519 -16.237 -7.146 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -2.091 -17.906 -7.042 1.00 63.32 H new ATOM 251 N GLY X 326 4.958 -13.638 -4.160 1.00 23.35 N ATOM 252 CA GLY X 326 6.356 -13.593 -4.598 1.00 31.14 C ATOM 253 C GLY X 326 7.170 -12.736 -3.643 1.00 25.12 C ATOM 254 O GLY X 326 8.400 -12.862 -3.569 1.00 22.34 O ATOM 0 H GLY X 326 4.816 -14.172 -3.303 1.00 23.35 H new ATOM 0 HA2 GLY X 326 6.767 -14.602 -4.635 1.00 31.14 H new ATOM 0 HA3 GLY X 326 6.417 -13.186 -5.607 1.00 31.14 H new ATOM 258 N GLY X 327 6.456 -11.844 -2.920 1.00 24.21 N ATOM 259 CA GLY X 327 6.990 -11.147 -1.754 1.00 41.21 C ATOM 260 C GLY X 327 6.785 -11.972 -0.485 1.00 0.32 C ATOM 261 O GLY X 327 6.802 -13.209 -0.538 1.00 73.31 O ATOM 0 H GLY X 327 5.491 -11.595 -3.139 1.00 24.21 H new ATOM 0 HA2 GLY X 327 8.053 -10.951 -1.898 1.00 41.21 H new ATOM 0 HA3 GLY X 327 6.499 -10.180 -1.647 1.00 41.21 H new ATOM 265 N THR X 328 6.579 -11.296 0.645 1.00 74.45 N ATOM 266 CA THR X 328 6.383 -11.938 1.971 1.00 52.02 C ATOM 267 C THR X 328 4.913 -11.840 2.440 1.00 34.32 C ATOM 268 O THR X 328 4.465 -12.597 3.302 1.00 44.13 O ATOM 269 CB THR X 328 7.300 -11.228 3.011 1.00 65.34 C ATOM 270 OG1 THR X 328 7.058 -9.812 2.939 1.00 51.24 O ATOM 271 CG2 THR X 328 8.796 -11.506 2.751 1.00 24.43 C ATOM 0 H THR X 328 6.541 -10.277 0.680 1.00 74.45 H new ATOM 0 HA THR X 328 6.639 -12.994 1.884 1.00 52.02 H new ATOM 0 HB THR X 328 7.063 -11.617 4.001 1.00 65.34 H new ATOM 0 HG1 THR X 328 7.515 -9.364 3.681 1.00 51.24 H new ATOM 0 HG21 THR X 328 9.397 -10.991 3.500 1.00 24.43 H new ATOM 0 HG22 THR X 328 8.982 -12.578 2.810 1.00 24.43 H new ATOM 0 HG23 THR X 328 9.066 -11.145 1.759 1.00 24.43 H new ATOM 279 N GLY X 329 4.200 -10.874 1.858 1.00 42.43 N ATOM 280 CA GLY X 329 2.839 -10.480 2.259 1.00 12.44 C ATOM 281 C GLY X 329 2.831 -9.371 3.307 1.00 3.30 C ATOM 282 O GLY X 329 1.795 -8.740 3.543 1.00 41.43 O ATOM 0 H GLY X 329 4.558 -10.327 1.075 1.00 42.43 H new ATOM 0 HA2 GLY X 329 2.288 -10.147 1.380 1.00 12.44 H new ATOM 0 HA3 GLY X 329 2.315 -11.350 2.653 1.00 12.44 H new ATOM 286 N PHE X 330 4.009 -9.104 3.899 1.00 64.43 N ATOM 287 CA PHE X 330 4.213 -8.075 4.928 1.00 60.34 C ATOM 288 C PHE X 330 5.205 -7.017 4.424 1.00 52.13 C ATOM 289 O PHE X 330 6.259 -7.373 3.898 1.00 51.01 O ATOM 290 CB PHE X 330 4.732 -8.750 6.225 1.00 24.40 C ATOM 291 CG PHE X 330 5.067 -7.777 7.361 1.00 20.54 C ATOM 292 CD1 PHE X 330 6.385 -7.591 7.787 1.00 13.34 C ATOM 293 CD2 PHE X 330 4.061 -7.044 7.992 1.00 12.42 C ATOM 294 CE1 PHE X 330 6.682 -6.707 8.805 1.00 71.43 C ATOM 295 CE2 PHE X 330 4.362 -6.163 9.008 1.00 12.45 C ATOM 296 CZ PHE X 330 5.673 -5.994 9.415 1.00 14.02 C ATOM 0 H PHE X 330 4.864 -9.611 3.668 1.00 64.43 H new ATOM 0 HA PHE X 330 3.269 -7.575 5.144 1.00 60.34 H new ATOM 0 HB2 PHE X 330 3.979 -9.455 6.578 1.00 24.40 H new ATOM 0 HB3 PHE X 330 5.624 -9.329 5.986 1.00 24.40 H new ATOM 0 HD1 PHE X 330 7.181 -8.146 7.314 1.00 13.34 H new ATOM 0 HD2 PHE X 330 3.034 -7.169 7.680 1.00 12.42 H new ATOM 0 HE1 PHE X 330 7.705 -6.574 9.123 1.00 71.43 H new ATOM 0 HE2 PHE X 330 3.573 -5.603 9.487 1.00 12.45 H new ATOM 0 HZ PHE X 330 5.906 -5.303 10.211 1.00 14.02 H new ATOM 306 N CYS X 331 4.873 -5.727 4.589 1.00 15.04 N ATOM 307 CA CYS X 331 5.838 -4.631 4.384 1.00 3.22 C ATOM 308 C CYS X 331 6.701 -4.468 5.655 1.00 1.03 C ATOM 309 O CYS X 331 6.129 -4.229 6.722 1.00 52.24 O ATOM 310 CB CYS X 331 5.112 -3.313 4.065 1.00 40.12 C ATOM 311 SG CYS X 331 4.108 -3.365 2.557 1.00 41.23 S ATOM 0 H CYS X 331 3.942 -5.415 4.864 1.00 15.04 H new ATOM 0 HA CYS X 331 6.477 -4.877 3.536 1.00 3.22 H new ATOM 0 HB2 CYS X 331 4.470 -3.052 4.907 1.00 40.12 H new ATOM 0 HB3 CYS X 331 5.851 -2.518 3.969 1.00 40.12 H new ATOM 0 HG CYS X 331 3.366 -4.433 2.566 1.00 41.23 H new ATOM 316 N PRO X 332 8.073 -4.589 5.566 1.00 60.21 N ATOM 317 CA PRO X 332 8.996 -4.527 6.743 1.00 40.42 C ATOM 318 C PRO X 332 8.856 -3.237 7.569 1.00 65.51 C ATOM 319 O PRO X 332 9.022 -3.247 8.792 1.00 3.44 O ATOM 320 CB PRO X 332 10.409 -4.623 6.099 1.00 60.13 C ATOM 321 CG PRO X 332 10.174 -5.304 4.788 1.00 62.31 C ATOM 322 CD PRO X 332 8.835 -4.801 4.308 1.00 23.20 C ATOM 0 HA PRO X 332 8.780 -5.320 7.458 1.00 40.42 H new ATOM 0 HB2 PRO X 332 10.851 -3.636 5.961 1.00 60.13 H new ATOM 0 HB3 PRO X 332 11.094 -5.194 6.726 1.00 60.13 H new ATOM 0 HG2 PRO X 332 10.962 -5.064 4.074 1.00 62.31 H new ATOM 0 HG3 PRO X 332 10.168 -6.388 4.904 1.00 62.31 H new ATOM 0 HD2 PRO X 332 8.934 -3.877 3.738 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.344 -5.525 3.658 1.00 23.20 H new ATOM 330 N TYR X 333 8.540 -2.146 6.865 1.00 23.43 N ATOM 331 CA TYR X 333 8.404 -0.801 7.443 1.00 4.35 C ATOM 332 C TYR X 333 7.048 -0.642 8.173 1.00 12.03 C ATOM 333 O TYR X 333 6.887 0.260 9.002 1.00 20.54 O ATOM 334 CB TYR X 333 8.528 0.250 6.310 1.00 12.04 C ATOM 335 CG TYR X 333 9.795 0.090 5.441 1.00 54.11 C ATOM 336 CD1 TYR X 333 10.975 0.778 5.734 1.00 25.25 C ATOM 337 CD2 TYR X 333 9.803 -0.777 4.338 1.00 63.51 C ATOM 338 CE1 TYR X 333 12.111 0.601 4.965 1.00 55.41 C ATOM 339 CE2 TYR X 333 10.932 -0.951 3.570 1.00 54.21 C ATOM 340 CZ TYR X 333 12.083 -0.260 3.884 1.00 2.41 C ATOM 341 OH TYR X 333 13.219 -0.447 3.135 1.00 24.31 O ATOM 0 H TYR X 333 8.368 -2.171 5.860 1.00 23.43 H new ATOM 0 HA TYR X 333 9.195 -0.650 8.177 1.00 4.35 H new ATOM 0 HB2 TYR X 333 7.649 0.183 5.669 1.00 12.04 H new ATOM 0 HB3 TYR X 333 8.526 1.247 6.751 1.00 12.04 H new ATOM 0 HD1 TYR X 333 11.001 1.458 6.573 1.00 25.25 H new ATOM 0 HD2 TYR X 333 8.904 -1.320 4.086 1.00 63.51 H new ATOM 0 HE1 TYR X 333 13.018 1.134 5.209 1.00 55.41 H new ATOM 0 HE2 TYR X 333 10.916 -1.625 2.726 1.00 54.21 H new ATOM 0 HH TYR X 333 13.034 -1.083 2.413 1.00 24.31 H new ATOM 351 N GLY X 334 6.096 -1.543 7.851 1.00 74.52 N ATOM 352 CA GLY X 334 4.720 -1.459 8.341 1.00 55.33 C ATOM 353 C GLY X 334 3.915 -0.455 7.527 1.00 53.34 C ATOM 354 O GLY X 334 3.945 -0.503 6.289 1.00 22.43 O ATOM 0 H GLY X 334 6.268 -2.345 7.244 1.00 74.52 H new ATOM 0 HA2 GLY X 334 4.249 -2.440 8.285 1.00 55.33 H new ATOM 0 HA3 GLY X 334 4.721 -1.165 9.391 1.00 55.33 H new ATOM 358 N LEU X 335 3.231 0.476 8.222 1.00 12.54 N ATOM 359 CA LEU X 335 2.470 1.584 7.599 1.00 4.42 C ATOM 360 C LEU X 335 3.415 2.615 6.933 1.00 43.42 C ATOM 361 O LEU X 335 3.018 3.316 5.994 1.00 35.31 O ATOM 362 CB LEU X 335 1.557 2.264 8.664 1.00 14.14 C ATOM 363 CG LEU X 335 0.646 3.444 8.175 1.00 3.33 C ATOM 364 CD1 LEU X 335 -0.289 3.003 7.026 1.00 71.21 C ATOM 365 CD2 LEU X 335 -0.162 4.036 9.345 1.00 75.42 C ATOM 0 H LEU X 335 3.189 0.482 9.241 1.00 12.54 H new ATOM 0 HA LEU X 335 1.841 1.170 6.811 1.00 4.42 H new ATOM 0 HB2 LEU X 335 0.914 1.498 9.098 1.00 14.14 H new ATOM 0 HB3 LEU X 335 2.193 2.638 9.466 1.00 14.14 H new ATOM 0 HG LEU X 335 1.301 4.223 7.784 1.00 3.33 H new ATOM 0 HD11 LEU X 335 -0.905 3.847 6.714 1.00 71.21 H new ATOM 0 HD12 LEU X 335 0.309 2.658 6.182 1.00 71.21 H new ATOM 0 HD13 LEU X 335 -0.932 2.193 7.370 1.00 71.21 H new ATOM 0 HD21 LEU X 335 -0.786 4.852 8.980 1.00 75.42 H new ATOM 0 HD22 LEU X 335 -0.795 3.262 9.779 1.00 75.42 H new ATOM 0 HD23 LEU X 335 0.522 4.414 10.105 1.00 75.42 H new ATOM 377 N ARG X 336 4.689 2.625 7.376 1.00 4.41 N ATOM 378 CA ARG X 336 5.733 3.567 6.893 1.00 64.22 C ATOM 379 C ARG X 336 6.164 3.278 5.431 1.00 0.30 C ATOM 380 O ARG X 336 6.883 4.084 4.830 1.00 52.02 O ATOM 381 CB ARG X 336 6.974 3.447 7.808 1.00 23.12 C ATOM 382 CG ARG X 336 6.765 3.867 9.284 1.00 61.43 C ATOM 383 CD ARG X 336 7.817 3.250 10.227 1.00 71.53 C ATOM 384 NE ARG X 336 9.202 3.393 9.722 1.00 3.12 N ATOM 385 CZ ARG X 336 10.104 2.398 9.631 1.00 13.22 C ATOM 386 NH1 ARG X 336 9.802 1.161 10.014 1.00 62.11 N ATOM 387 NH2 ARG X 336 11.307 2.647 9.150 1.00 61.12 N ATOM 0 H ARG X 336 5.030 1.976 8.085 1.00 4.41 H new ATOM 0 HA ARG X 336 5.310 4.571 6.922 1.00 64.22 H new ATOM 0 HB2 ARG X 336 7.317 2.413 7.789 1.00 23.12 H new ATOM 0 HB3 ARG X 336 7.774 4.056 7.386 1.00 23.12 H new ATOM 0 HG2 ARG X 336 6.807 4.954 9.359 1.00 61.43 H new ATOM 0 HG3 ARG X 336 5.769 3.564 9.607 1.00 61.43 H new ATOM 0 HD2 ARG X 336 7.742 3.724 11.206 1.00 71.53 H new ATOM 0 HD3 ARG X 336 7.595 2.192 10.368 1.00 71.53 H new ATOM 0 HE ARG X 336 9.496 4.321 9.418 1.00 3.12 H new ATOM 0 HH11 ARG X 336 8.874 0.954 10.384 1.00 62.11 H new ATOM 0 HH12 ARG X 336 10.498 0.419 9.938 1.00 62.11 H new ATOM 0 HH21 ARG X 336 11.551 3.591 8.849 1.00 61.12 H new ATOM 0 HH22 ARG X 336 11.994 1.896 9.079 1.00 61.12 H new ATOM 401 N CYS X 337 5.750 2.107 4.905 1.00 42.44 N ATOM 402 CA CYS X 337 6.026 1.672 3.524 1.00 2.33 C ATOM 403 C CYS X 337 5.559 2.710 2.475 1.00 43.43 C ATOM 404 O CYS X 337 4.403 3.149 2.500 1.00 20.10 O ATOM 405 CB CYS X 337 5.324 0.322 3.297 1.00 74.14 C ATOM 406 SG CYS X 337 5.349 -0.301 1.585 1.00 15.14 S ATOM 0 H CYS X 337 5.206 1.428 5.438 1.00 42.44 H new ATOM 0 HA CYS X 337 7.104 1.571 3.397 1.00 2.33 H new ATOM 0 HB2 CYS X 337 5.790 -0.423 3.942 1.00 74.14 H new ATOM 0 HB3 CYS X 337 4.286 0.415 3.616 1.00 74.14 H new ATOM 0 HG CYS X 337 4.975 -1.546 1.571 1.00 15.14 H new ATOM 411 N GLU X 338 6.494 3.087 1.578 1.00 34.14 N ATOM 412 CA GLU X 338 6.269 4.053 0.473 1.00 23.31 C ATOM 413 C GLU X 338 5.147 3.584 -0.480 1.00 62.13 C ATOM 414 O GLU X 338 4.413 4.407 -1.045 1.00 13.31 O ATOM 415 CB GLU X 338 7.600 4.261 -0.311 1.00 12.21 C ATOM 416 CG GLU X 338 8.212 2.955 -0.867 1.00 24.52 C ATOM 417 CD GLU X 338 9.586 3.147 -1.529 1.00 34.20 C ATOM 418 OE1 GLU X 338 10.620 2.928 -0.856 1.00 43.34 O ATOM 419 OE2 GLU X 338 9.636 3.520 -2.725 1.00 41.04 O ATOM 0 H GLU X 338 7.447 2.723 1.599 1.00 34.14 H new ATOM 0 HA GLU X 338 5.947 5.000 0.906 1.00 23.31 H new ATOM 0 HB2 GLU X 338 7.419 4.947 -1.139 1.00 12.21 H new ATOM 0 HB3 GLU X 338 8.326 4.740 0.346 1.00 12.21 H new ATOM 0 HG2 GLU X 338 8.308 2.235 -0.054 1.00 24.52 H new ATOM 0 HG3 GLU X 338 7.525 2.524 -1.595 1.00 24.52 H new ATOM 426 N PHE X 339 5.039 2.256 -0.661 1.00 14.42 N ATOM 427 CA PHE X 339 3.981 1.640 -1.464 1.00 1.05 C ATOM 428 C PHE X 339 2.702 1.564 -0.612 1.00 62.15 C ATOM 429 O PHE X 339 2.757 1.122 0.549 1.00 54.23 O ATOM 430 CB PHE X 339 4.411 0.229 -1.931 1.00 31.22 C ATOM 431 CG PHE X 339 5.754 0.197 -2.661 1.00 32.51 C ATOM 432 CD1 PHE X 339 6.856 -0.478 -2.121 1.00 12.35 C ATOM 433 CD2 PHE X 339 5.916 0.845 -3.888 1.00 52.03 C ATOM 434 CE1 PHE X 339 8.066 -0.503 -2.785 1.00 4.41 C ATOM 435 CE2 PHE X 339 7.128 0.817 -4.550 1.00 32.23 C ATOM 436 CZ PHE X 339 8.203 0.143 -4.000 1.00 22.13 C ATOM 0 H PHE X 339 5.687 1.583 -0.252 1.00 14.42 H new ATOM 0 HA PHE X 339 3.793 2.241 -2.354 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.465 -0.429 -1.063 1.00 31.22 H new ATOM 0 HB3 PHE X 339 3.642 -0.175 -2.589 1.00 31.22 H new ATOM 0 HD1 PHE X 339 6.758 -0.986 -1.173 1.00 12.35 H new ATOM 0 HD2 PHE X 339 5.082 1.375 -4.325 1.00 52.03 H new ATOM 0 HE1 PHE X 339 8.906 -1.028 -2.355 1.00 4.41 H new ATOM 0 HE2 PHE X 339 7.236 1.322 -5.498 1.00 32.23 H new ATOM 0 HZ PHE X 339 9.150 0.121 -4.519 1.00 22.13 H new ATOM 446 N VAL X 340 1.576 2.012 -1.184 1.00 51.32 N ATOM 447 CA VAL X 340 0.291 2.090 -0.469 1.00 45.13 C ATOM 448 C VAL X 340 -0.332 0.678 -0.338 1.00 44.32 C ATOM 449 O VAL X 340 -0.190 -0.176 -1.232 1.00 2.03 O ATOM 450 CB VAL X 340 -0.698 3.099 -1.175 1.00 45.02 C ATOM 451 CG1 VAL X 340 -1.191 2.572 -2.541 1.00 21.34 C ATOM 452 CG2 VAL X 340 -1.883 3.482 -0.253 1.00 64.22 C ATOM 0 H VAL X 340 1.528 2.330 -2.152 1.00 51.32 H new ATOM 0 HA VAL X 340 0.475 2.475 0.534 1.00 45.13 H new ATOM 0 HB VAL X 340 -0.130 4.008 -1.371 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -1.868 3.299 -2.989 1.00 21.34 H new ATOM 0 HG12 VAL X 340 -0.337 2.417 -3.201 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -1.716 1.627 -2.399 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -2.540 4.177 -0.775 1.00 64.22 H new ATOM 0 HG22 VAL X 340 -2.442 2.585 0.013 1.00 64.22 H new ATOM 0 HG23 VAL X 340 -1.502 3.954 0.653 1.00 64.22 H new ATOM 462 N HIS X 341 -0.971 0.428 0.806 1.00 2.12 N ATOM 463 CA HIS X 341 -1.542 -0.885 1.151 1.00 2.31 C ATOM 464 C HIS X 341 -3.006 -0.963 0.679 1.00 43.14 C ATOM 465 O HIS X 341 -3.724 0.047 0.750 1.00 63.54 O ATOM 466 CB HIS X 341 -1.409 -1.113 2.686 1.00 64.31 C ATOM 467 CG HIS X 341 -0.005 -0.889 3.176 1.00 52.34 C ATOM 468 ND1 HIS X 341 1.157 -1.321 2.652 1.00 1.10 N flip ATOM 469 CD2 HIS X 341 0.335 -0.047 4.202 1.00 4.15 C flip ATOM 470 CE1 HIS X 341 2.221 -0.740 3.321 1.00 14.20 C flip ATOM 471 NE2 HIS X 341 1.663 0.022 4.254 1.00 0.33 N flip ATOM 0 H HIS X 341 -1.111 1.134 1.529 1.00 2.12 H new ATOM 0 HA HIS X 341 -0.996 -1.679 0.642 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -2.087 -0.440 3.211 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -1.718 -2.130 2.928 1.00 64.31 H new ATOM 0 HD1 HIS X 341 1.241 -1.979 1.877 1.00 1.10 H new ATOM 0 HD2 HIS X 341 -0.354 0.470 4.854 1.00 4.15 H new ATOM 0 HE1 HIS X 341 3.274 -0.877 3.126 1.00 14.20 H new ATOM 479 N PRO X 342 -3.475 -2.158 0.174 1.00 14.14 N ATOM 480 CA PRO X 342 -4.862 -2.320 -0.316 1.00 0.44 C ATOM 481 C PRO X 342 -5.877 -2.254 0.836 1.00 3.13 C ATOM 482 O PRO X 342 -7.039 -1.893 0.636 1.00 53.25 O ATOM 483 CB PRO X 342 -4.838 -3.707 -1.011 1.00 1.03 C ATOM 484 CG PRO X 342 -3.766 -4.467 -0.289 1.00 51.23 C ATOM 485 CD PRO X 342 -2.704 -3.430 0.051 1.00 24.40 C ATOM 0 HA PRO X 342 -5.175 -1.526 -0.994 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -5.803 -4.208 -0.931 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -4.613 -3.615 -2.074 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -4.157 -4.941 0.612 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -3.356 -5.260 -0.914 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -2.187 -3.676 0.979 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -1.945 -3.364 -0.729 1.00 24.40 H new