USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 205 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 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 28:sc= 0.457 USER MOD Single : A 28 ASN : amide:sc= -0.294 X(o=-0.29,f=-0.055) USER MOD Single : A 29 GLN : amide:sc= -3.1! K(o=-3.1!,f=-0.054) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.0874 X(o=-0.087,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 170 N VAL A 13 -4.472 -11.860 -11.878 1.00 60.21 N ATOM 171 CA VAL A 13 -3.035 -12.015 -12.071 1.00 31.31 C ATOM 172 C VAL A 13 -2.564 -13.389 -11.608 1.00 23.21 C ATOM 173 O VAL A 13 -1.702 -14.005 -12.234 1.00 44.44 O ATOM 174 CB VAL A 13 -2.247 -10.931 -11.312 1.00 23.50 C ATOM 175 CG1 VAL A 13 -2.491 -9.563 -11.929 1.00 44.22 C ATOM 176 CG2 VAL A 13 -2.621 -10.935 -9.838 1.00 12.14 C ATOM 0 HA VAL A 13 -2.845 -11.910 -13.139 1.00 31.31 H new ATOM 0 HB VAL A 13 -1.183 -11.155 -11.394 1.00 23.50 H new ATOM 0 HG11 VAL A 13 -1.926 -8.810 -11.379 1.00 44.22 H new ATOM 0 HG12 VAL A 13 -2.168 -9.571 -12.970 1.00 44.22 H new ATOM 0 HG13 VAL A 13 -3.554 -9.326 -11.880 1.00 44.22 H new ATOM 0 HG21 VAL A 13 -2.055 -10.163 -9.317 1.00 12.14 H new ATOM 0 HG22 VAL A 13 -3.688 -10.736 -9.733 1.00 12.14 H new ATOM 0 HG23 VAL A 13 -2.389 -11.909 -9.406 1.00 12.14 H new ATOM 186 N ALA A 14 -3.136 -13.865 -10.507 1.00 3.25 N ATOM 187 CA ALA A 14 -2.776 -15.167 -9.960 1.00 60.54 C ATOM 188 C ALA A 14 -3.150 -16.289 -10.924 1.00 4.20 C ATOM 189 O ALA A 14 -2.298 -17.077 -11.335 1.00 23.24 O ATOM 190 CB ALA A 14 -3.451 -15.380 -8.613 1.00 41.34 C ATOM 0 H ALA A 14 -3.851 -13.368 -9.976 1.00 3.25 H new ATOM 0 HA ALA A 14 -1.695 -15.188 -9.819 1.00 60.54 H new ATOM 0 HB1 ALA A 14 -3.173 -16.357 -8.217 1.00 41.34 H new ATOM 0 HB2 ALA A 14 -3.132 -14.603 -7.919 1.00 41.34 H new ATOM 0 HB3 ALA A 14 -4.533 -15.334 -8.737 1.00 41.34 H new ATOM 196 N TYR A 15 -4.428 -16.355 -11.280 1.00 45.23 N ATOM 197 CA TYR A 15 -4.914 -17.382 -12.193 1.00 74.13 C ATOM 198 C TYR A 15 -4.254 -17.252 -13.562 1.00 42.43 C ATOM 199 O TYR A 15 -4.135 -18.228 -14.302 1.00 71.41 O ATOM 200 CB TYR A 15 -6.434 -17.288 -12.337 1.00 13.21 C ATOM 201 CG TYR A 15 -7.150 -18.592 -12.067 1.00 71.03 C ATOM 202 CD1 TYR A 15 -7.494 -18.964 -10.774 1.00 15.03 C ATOM 203 CD2 TYR A 15 -7.483 -19.452 -13.107 1.00 21.03 C ATOM 204 CE1 TYR A 15 -8.148 -20.155 -10.523 1.00 23.01 C ATOM 205 CE2 TYR A 15 -8.138 -20.644 -12.865 1.00 64.44 C ATOM 206 CZ TYR A 15 -8.467 -20.992 -11.572 1.00 13.31 C ATOM 207 OH TYR A 15 -9.119 -22.178 -11.326 1.00 74.34 O ATOM 0 H TYR A 15 -5.146 -15.710 -10.950 1.00 45.23 H new ATOM 0 HA TYR A 15 -4.654 -18.355 -11.776 1.00 74.13 H new ATOM 0 HB2 TYR A 15 -6.809 -16.529 -11.651 1.00 13.21 H new ATOM 0 HB3 TYR A 15 -6.675 -16.953 -13.346 1.00 13.21 H new ATOM 0 HD1 TYR A 15 -7.246 -18.311 -9.950 1.00 15.03 H new ATOM 0 HD2 TYR A 15 -7.225 -19.184 -14.121 1.00 21.03 H new ATOM 0 HE1 TYR A 15 -8.408 -20.429 -9.511 1.00 23.01 H new ATOM 0 HE2 TYR A 15 -8.391 -21.300 -13.685 1.00 64.44 H new ATOM 0 HH TYR A 15 -9.271 -22.649 -12.172 1.00 74.34 H new ATOM 217 N TRP A 16 -3.826 -16.038 -13.892 1.00 25.54 N ATOM 218 CA TRP A 16 -3.176 -15.779 -15.171 1.00 41.34 C ATOM 219 C TRP A 16 -1.750 -16.319 -15.178 1.00 32.02 C ATOM 220 O TRP A 16 -1.396 -17.153 -16.011 1.00 62.10 O ATOM 221 CB TRP A 16 -3.167 -14.278 -15.467 1.00 11.01 C ATOM 222 CG TRP A 16 -2.720 -13.949 -16.859 1.00 64.30 C ATOM 223 CD1 TRP A 16 -1.485 -14.174 -17.397 1.00 43.44 C ATOM 224 CD2 TRP A 16 -3.503 -13.335 -17.888 1.00 62.44 C ATOM 225 NE1 TRP A 16 -1.453 -13.736 -18.700 1.00 31.04 N ATOM 226 CE2 TRP A 16 -2.679 -13.219 -19.025 1.00 1.40 C ATOM 227 CE3 TRP A 16 -4.820 -12.875 -17.961 1.00 72.15 C ATOM 228 CZ2 TRP A 16 -3.131 -12.659 -20.217 1.00 61.53 C ATOM 229 CZ3 TRP A 16 -5.267 -12.320 -19.145 1.00 72.14 C ATOM 230 CH2 TRP A 16 -4.425 -12.217 -20.261 1.00 10.24 C ATOM 0 H TRP A 16 -3.918 -15.219 -13.292 1.00 25.54 H new ATOM 0 HA TRP A 16 -3.742 -16.293 -15.948 1.00 41.34 H new ATOM 0 HB2 TRP A 16 -4.169 -13.878 -15.311 1.00 11.01 H new ATOM 0 HB3 TRP A 16 -2.510 -13.779 -14.755 1.00 11.01 H new ATOM 0 HD1 TRP A 16 -0.656 -14.629 -16.876 1.00 43.44 H new ATOM 0 HE1 TRP A 16 -0.647 -13.788 -19.323 1.00 31.04 H new ATOM 0 HE3 TRP A 16 -5.477 -12.952 -17.107 1.00 72.15 H new ATOM 0 HZ2 TRP A 16 -2.483 -12.576 -21.077 1.00 61.53 H new ATOM 0 HZ3 TRP A 16 -6.283 -11.959 -19.212 1.00 72.14 H new ATOM 0 HH2 TRP A 16 -4.805 -11.780 -21.173 1.00 10.24 H new ATOM 241 N VAL A 17 -0.936 -15.839 -14.244 1.00 4.15 N ATOM 242 CA VAL A 17 0.452 -16.275 -14.141 1.00 72.32 C ATOM 243 C VAL A 17 0.545 -17.794 -14.054 1.00 30.50 C ATOM 244 O VAL A 17 1.301 -18.424 -14.793 1.00 12.02 O ATOM 245 CB VAL A 17 1.145 -15.658 -12.912 1.00 41.02 C ATOM 246 CG1 VAL A 17 2.580 -16.150 -12.805 1.00 45.14 C ATOM 247 CG2 VAL A 17 1.097 -14.139 -12.981 1.00 21.11 C ATOM 0 H VAL A 17 -1.213 -15.148 -13.547 1.00 4.15 H new ATOM 0 HA VAL A 17 0.959 -15.933 -15.044 1.00 72.32 H new ATOM 0 HB VAL A 17 0.610 -15.976 -12.017 1.00 41.02 H new ATOM 0 HG11 VAL A 17 3.054 -15.703 -11.931 1.00 45.14 H new ATOM 0 HG12 VAL A 17 2.586 -17.235 -12.706 1.00 45.14 H new ATOM 0 HG13 VAL A 17 3.130 -15.864 -13.701 1.00 45.14 H new ATOM 0 HG21 VAL A 17 1.591 -13.719 -12.105 1.00 21.11 H new ATOM 0 HG22 VAL A 17 1.607 -13.799 -13.883 1.00 21.11 H new ATOM 0 HG23 VAL A 17 0.059 -13.809 -13.005 1.00 21.11 H new ATOM 257 N GLY A 18 -0.230 -18.378 -13.145 1.00 31.41 N ATOM 258 CA GLY A 18 -0.220 -19.820 -12.978 1.00 15.13 C ATOM 259 C GLY A 18 -0.686 -20.551 -14.221 1.00 64.04 C ATOM 260 O GLY A 18 -0.246 -21.668 -14.495 1.00 72.13 O ATOM 0 H GLY A 18 -0.864 -17.879 -12.522 1.00 31.41 H new ATOM 0 HA2 GLY A 18 0.789 -20.146 -12.725 1.00 15.13 H new ATOM 0 HA3 GLY A 18 -0.862 -20.090 -12.139 1.00 15.13 H new ATOM 264 N LYS A 19 -1.579 -19.921 -14.977 1.00 21.12 N ATOM 265 CA LYS A 19 -2.105 -20.518 -16.198 1.00 54.15 C ATOM 266 C LYS A 19 -1.086 -20.430 -17.330 1.00 53.10 C ATOM 267 O LYS A 19 -0.939 -21.363 -18.119 1.00 3.31 O ATOM 268 CB LYS A 19 -3.404 -19.822 -16.612 1.00 41.41 C ATOM 269 CG LYS A 19 -3.965 -20.316 -17.934 1.00 44.14 C ATOM 270 CD LYS A 19 -5.474 -20.153 -17.996 1.00 11.02 C ATOM 271 CE LYS A 19 -5.964 -20.037 -19.431 1.00 12.41 C ATOM 272 NZ LYS A 19 -7.398 -20.419 -19.560 1.00 65.23 N ATOM 0 H LYS A 19 -1.954 -18.996 -14.765 1.00 21.12 H new ATOM 0 HA LYS A 19 -2.311 -21.570 -15.999 1.00 54.15 H new ATOM 0 HB2 LYS A 19 -4.151 -19.971 -15.832 1.00 41.41 H new ATOM 0 HB3 LYS A 19 -3.225 -18.749 -16.681 1.00 41.41 H new ATOM 0 HG2 LYS A 19 -3.505 -19.765 -18.754 1.00 44.14 H new ATOM 0 HG3 LYS A 19 -3.706 -21.366 -18.071 1.00 44.14 H new ATOM 0 HD2 LYS A 19 -5.953 -21.006 -17.515 1.00 11.02 H new ATOM 0 HD3 LYS A 19 -5.768 -19.265 -17.437 1.00 11.02 H new ATOM 0 HE2 LYS A 19 -5.828 -19.013 -19.780 1.00 12.41 H new ATOM 0 HE3 LYS A 19 -5.359 -20.676 -20.074 1.00 12.41 H new ATOM 0 HZ1 LYS A 19 -7.694 -20.327 -20.553 1.00 65.23 H new ATOM 0 HZ2 LYS A 19 -7.524 -21.404 -19.251 1.00 65.23 H new ATOM 0 HZ3 LYS A 19 -7.979 -19.793 -18.966 1.00 65.23 H new ATOM 286 N ALA A 20 -0.385 -19.303 -17.402 1.00 63.41 N ATOM 287 CA ALA A 20 0.623 -19.096 -18.435 1.00 11.23 C ATOM 288 C ALA A 20 1.857 -19.953 -18.178 1.00 24.34 C ATOM 289 O ALA A 20 2.430 -20.528 -19.104 1.00 25.41 O ATOM 290 CB ALA A 20 1.006 -17.625 -18.510 1.00 71.23 C ATOM 0 H ALA A 20 -0.496 -18.520 -16.758 1.00 63.41 H new ATOM 0 HA ALA A 20 0.196 -19.399 -19.391 1.00 11.23 H new ATOM 0 HB1 ALA A 20 1.759 -17.484 -19.285 1.00 71.23 H new ATOM 0 HB2 ALA A 20 0.124 -17.031 -18.749 1.00 71.23 H new ATOM 0 HB3 ALA A 20 1.410 -17.305 -17.549 1.00 71.23 H new ATOM 296 N LEU A 21 2.263 -20.035 -16.915 1.00 52.32 N ATOM 297 CA LEU A 21 3.431 -20.822 -16.536 1.00 32.11 C ATOM 298 C LEU A 21 3.259 -22.282 -16.943 1.00 34.14 C ATOM 299 O LEU A 21 4.199 -22.921 -17.412 1.00 60.51 O ATOM 300 CB LEU A 21 3.668 -20.725 -15.028 1.00 32.52 C ATOM 301 CG LEU A 21 4.157 -19.372 -14.511 1.00 21.23 C ATOM 302 CD1 LEU A 21 3.900 -19.247 -13.017 1.00 52.10 C ATOM 303 CD2 LEU A 21 5.636 -19.188 -14.816 1.00 44.33 C ATOM 0 H LEU A 21 1.800 -19.566 -16.136 1.00 52.32 H new ATOM 0 HA LEU A 21 4.297 -20.418 -17.060 1.00 32.11 H new ATOM 0 HB2 LEU A 21 2.737 -20.971 -14.518 1.00 32.52 H new ATOM 0 HB3 LEU A 21 4.397 -21.484 -14.745 1.00 32.52 H new ATOM 0 HG LEU A 21 3.600 -18.586 -15.022 1.00 21.23 H new ATOM 0 HD11 LEU A 21 4.255 -18.278 -12.667 1.00 52.10 H new ATOM 0 HD12 LEU A 21 2.831 -19.334 -12.823 1.00 52.10 H new ATOM 0 HD13 LEU A 21 4.430 -20.040 -12.489 1.00 52.10 H new ATOM 0 HD21 LEU A 21 5.967 -18.220 -14.441 1.00 44.33 H new ATOM 0 HD22 LEU A 21 6.208 -19.979 -14.332 1.00 44.33 H new ATOM 0 HD23 LEU A 21 5.794 -19.233 -15.894 1.00 44.33 H new ATOM 355 N SER A 25 -0.892 -24.310 -25.195 1.00 11.24 N ATOM 356 CA SER A 25 -1.506 -23.875 -26.444 1.00 14.25 C ATOM 357 C SER A 25 -0.701 -22.747 -27.081 1.00 64.24 C ATOM 358 O SER A 25 -0.705 -22.579 -28.301 1.00 12.01 O ATOM 359 CB SER A 25 -2.944 -23.413 -26.196 1.00 3.12 C ATOM 360 OG SER A 25 -3.583 -24.231 -25.231 1.00 52.14 O ATOM 0 HA SER A 25 -1.517 -24.723 -27.129 1.00 14.25 H new ATOM 0 HB2 SER A 25 -2.943 -22.377 -25.856 1.00 3.12 H new ATOM 0 HB3 SER A 25 -3.505 -23.441 -27.130 1.00 3.12 H new ATOM 0 HG SER A 25 -2.912 -24.601 -24.620 1.00 52.14 H new ATOM 366 N ASP A 26 -0.010 -21.978 -26.248 1.00 2.44 N ATOM 367 CA ASP A 26 0.802 -20.866 -26.729 1.00 4.15 C ATOM 368 C ASP A 26 1.888 -21.358 -27.680 1.00 64.11 C ATOM 369 O ASP A 26 2.132 -20.756 -28.726 1.00 11.32 O ATOM 370 CB ASP A 26 1.437 -20.123 -25.551 1.00 74.25 C ATOM 371 CG ASP A 26 0.440 -19.829 -24.448 1.00 12.31 C ATOM 372 OD1 ASP A 26 -0.762 -19.687 -24.757 1.00 3.14 O ATOM 373 OD2 ASP A 26 0.861 -19.739 -23.276 1.00 2.05 O ATOM 0 H ASP A 26 0.005 -22.104 -25.236 1.00 2.44 H new ATOM 0 HA ASP A 26 0.151 -20.181 -27.272 1.00 4.15 H new ATOM 0 HB2 ASP A 26 2.256 -20.719 -25.148 1.00 74.25 H new ATOM 0 HB3 ASP A 26 1.869 -19.187 -25.906 1.00 74.25 H new ATOM 378 N VAL A 27 2.539 -22.457 -27.310 1.00 42.50 N ATOM 379 CA VAL A 27 3.599 -23.030 -28.130 1.00 44.03 C ATOM 380 C VAL A 27 3.048 -23.561 -29.448 1.00 72.45 C ATOM 381 O VAL A 27 3.721 -23.518 -30.477 1.00 61.01 O ATOM 382 CB VAL A 27 4.325 -24.171 -27.393 1.00 33.13 C ATOM 383 CG1 VAL A 27 5.560 -24.607 -28.166 1.00 10.30 C ATOM 384 CG2 VAL A 27 4.693 -23.742 -25.980 1.00 65.34 C ATOM 0 H VAL A 27 2.350 -22.968 -26.448 1.00 42.50 H new ATOM 0 HA VAL A 27 4.310 -22.229 -28.333 1.00 44.03 H new ATOM 0 HB VAL A 27 3.650 -25.024 -27.325 1.00 33.13 H new ATOM 0 HG11 VAL A 27 6.059 -25.414 -27.629 1.00 10.30 H new ATOM 0 HG12 VAL A 27 5.265 -24.957 -29.155 1.00 10.30 H new ATOM 0 HG13 VAL A 27 6.242 -23.763 -28.268 1.00 10.30 H new ATOM 0 HG21 VAL A 27 5.205 -24.560 -25.473 1.00 65.34 H new ATOM 0 HG22 VAL A 27 5.350 -22.873 -26.023 1.00 65.34 H new ATOM 0 HG23 VAL A 27 3.788 -23.485 -25.430 1.00 65.34 H new ATOM 394 N ASN A 28 1.817 -24.063 -29.410 1.00 5.34 N ATOM 395 CA ASN A 28 1.174 -24.603 -30.602 1.00 24.23 C ATOM 396 C ASN A 28 1.067 -23.540 -31.691 1.00 60.51 C ATOM 397 O ASN A 28 1.403 -23.789 -32.849 1.00 4.24 O ATOM 398 CB ASN A 28 -0.217 -25.139 -30.258 1.00 22.14 C ATOM 399 CG ASN A 28 -0.344 -26.627 -30.520 1.00 74.23 C ATOM 400 OD1 ASN A 28 -0.877 -27.371 -29.697 1.00 12.15 O ATOM 401 ND2 ASN A 28 0.146 -27.069 -31.673 1.00 12.51 N ATOM 0 H ASN A 28 1.245 -24.107 -28.566 1.00 5.34 H new ATOM 0 HA ASN A 28 1.789 -25.421 -30.977 1.00 24.23 H new ATOM 0 HB2 ASN A 28 -0.431 -24.938 -29.208 1.00 22.14 H new ATOM 0 HB3 ASN A 28 -0.965 -24.605 -30.844 1.00 22.14 H new ATOM 0 HD21 ASN A 28 0.088 -28.061 -31.905 1.00 12.51 H new ATOM 0 HD22 ASN A 28 0.580 -26.417 -32.326 1.00 12.51 H new ATOM 408 N GLN A 29 0.597 -22.357 -31.311 1.00 52.22 N ATOM 409 CA GLN A 29 0.445 -21.257 -32.256 1.00 3.41 C ATOM 410 C GLN A 29 1.806 -20.741 -32.714 1.00 74.54 C ATOM 411 O GLN A 29 2.022 -20.504 -33.902 1.00 62.43 O ATOM 412 CB GLN A 29 -0.357 -20.119 -31.622 1.00 2.21 C ATOM 413 CG GLN A 29 -1.845 -20.180 -31.927 1.00 21.24 C ATOM 414 CD GLN A 29 -2.627 -20.931 -30.867 1.00 12.20 C ATOM 415 OE1 GLN A 29 -3.606 -20.419 -30.323 1.00 32.22 O ATOM 416 NE2 GLN A 29 -2.199 -22.152 -30.568 1.00 43.42 N ATOM 0 H GLN A 29 0.315 -22.135 -30.356 1.00 52.22 H new ATOM 0 HA GLN A 29 -0.094 -21.631 -33.126 1.00 3.41 H new ATOM 0 HB2 GLN A 29 -0.215 -20.143 -30.542 1.00 2.21 H new ATOM 0 HB3 GLN A 29 0.039 -19.166 -31.974 1.00 2.21 H new ATOM 0 HG2 GLN A 29 -2.237 -19.166 -32.012 1.00 21.24 H new ATOM 0 HG3 GLN A 29 -1.995 -20.662 -32.893 1.00 21.24 H new ATOM 0 HE21 GLN A 29 -1.383 -22.537 -31.044 1.00 43.42 H new ATOM 0 HE22 GLN A 29 -2.686 -22.705 -29.863 1.00 43.42 H new ATOM 425 N ALA A 30 2.719 -20.570 -31.764 1.00 71.22 N ATOM 426 CA ALA A 30 4.059 -20.085 -32.071 1.00 14.21 C ATOM 427 C ALA A 30 4.821 -21.086 -32.932 1.00 5.20 C ATOM 428 O ALA A 30 5.762 -20.722 -33.638 1.00 52.10 O ATOM 429 CB ALA A 30 4.823 -19.799 -30.787 1.00 24.51 C ATOM 0 H ALA A 30 2.555 -20.760 -30.775 1.00 71.22 H new ATOM 0 HA ALA A 30 3.963 -19.159 -32.637 1.00 14.21 H new ATOM 0 HB1 ALA A 30 5.822 -19.438 -31.031 1.00 24.51 H new ATOM 0 HB2 ALA A 30 4.294 -19.041 -30.210 1.00 24.51 H new ATOM 0 HB3 ALA A 30 4.902 -20.713 -30.199 1.00 24.51 H new ATOM 435 N SER A 31 4.411 -22.348 -32.868 1.00 73.30 N ATOM 436 CA SER A 31 5.059 -23.403 -33.639 1.00 12.12 C ATOM 437 C SER A 31 4.718 -23.281 -35.121 1.00 15.23 C ATOM 438 O SER A 31 5.494 -23.690 -35.984 1.00 24.14 O ATOM 439 CB SER A 31 4.636 -24.778 -33.118 1.00 13.20 C ATOM 440 OG SER A 31 4.885 -25.787 -34.081 1.00 44.11 O ATOM 0 H SER A 31 3.633 -22.666 -32.290 1.00 73.30 H new ATOM 0 HA SER A 31 6.137 -23.294 -33.522 1.00 12.12 H new ATOM 0 HB2 SER A 31 5.178 -25.005 -32.200 1.00 13.20 H new ATOM 0 HB3 SER A 31 3.575 -24.765 -32.867 1.00 13.20 H new ATOM 0 HG SER A 31 4.608 -26.656 -33.723 1.00 44.11 H new ATOM 446 N ARG A 32 3.550 -22.715 -35.408 1.00 12.32 N ATOM 447 CA ARG A 32 3.104 -22.539 -36.785 1.00 32.23 C ATOM 448 C ARG A 32 3.753 -21.310 -37.414 1.00 64.31 C ATOM 449 O ARG A 32 4.180 -21.344 -38.569 1.00 32.42 O ATOM 450 CB ARG A 32 1.581 -22.407 -36.837 1.00 34.41 C ATOM 451 CG ARG A 32 1.051 -22.006 -38.204 1.00 34.12 C ATOM 452 CD ARG A 32 -0.350 -22.549 -38.439 1.00 53.23 C ATOM 453 NE ARG A 32 -1.355 -21.827 -37.663 1.00 43.31 N ATOM 454 CZ ARG A 32 -2.663 -21.983 -37.829 1.00 14.41 C ATOM 455 NH1 ARG A 32 -3.123 -22.831 -38.738 1.00 54.33 N ATOM 456 NH2 ARG A 32 -3.515 -21.289 -37.084 1.00 30.51 N ATOM 0 H ARG A 32 2.896 -22.371 -34.705 1.00 12.32 H new ATOM 0 HA ARG A 32 3.406 -23.419 -37.353 1.00 32.23 H new ATOM 0 HB2 ARG A 32 1.132 -23.357 -36.547 1.00 34.41 H new ATOM 0 HB3 ARG A 32 1.264 -21.667 -36.102 1.00 34.41 H new ATOM 0 HG2 ARG A 32 1.040 -20.919 -38.287 1.00 34.12 H new ATOM 0 HG3 ARG A 32 1.721 -22.378 -38.979 1.00 34.12 H new ATOM 0 HD2 ARG A 32 -0.592 -22.480 -39.499 1.00 53.23 H new ATOM 0 HD3 ARG A 32 -0.378 -23.606 -38.174 1.00 53.23 H new ATOM 0 HE ARG A 32 -1.034 -21.167 -36.955 1.00 43.31 H new ATOM 0 HH11 ARG A 32 -2.472 -23.366 -39.312 1.00 54.33 H new ATOM 0 HH12 ARG A 32 -4.128 -22.949 -38.863 1.00 54.33 H new ATOM 0 HH21 ARG A 32 -3.165 -20.635 -36.384 1.00 30.51 H new ATOM 0 HH22 ARG A 32 -4.520 -21.409 -37.212 1.00 30.51 H new ATOM 470 N ILE A 33 3.824 -20.227 -36.648 1.00 23.12 N ATOM 471 CA ILE A 33 4.422 -18.988 -37.130 1.00 70.43 C ATOM 472 C ILE A 33 5.921 -19.153 -37.358 1.00 73.41 C ATOM 473 O ILE A 33 6.516 -18.451 -38.174 1.00 12.32 O ATOM 474 CB ILE A 33 4.189 -17.829 -36.144 1.00 33.13 C ATOM 475 CG1 ILE A 33 2.693 -17.651 -35.876 1.00 73.51 C ATOM 476 CG2 ILE A 33 4.792 -16.542 -36.687 1.00 34.13 C ATOM 477 CD1 ILE A 33 2.391 -16.700 -34.740 1.00 11.50 C ATOM 0 H ILE A 33 3.475 -20.182 -35.691 1.00 23.12 H new ATOM 0 HA ILE A 33 3.937 -18.751 -38.077 1.00 70.43 H new ATOM 0 HB ILE A 33 4.682 -18.069 -35.202 1.00 33.13 H new ATOM 0 HG12 ILE A 33 2.211 -17.286 -36.783 1.00 73.51 H new ATOM 0 HG13 ILE A 33 2.254 -18.623 -35.651 1.00 73.51 H new ATOM 0 HG21 ILE A 33 4.619 -15.732 -35.979 1.00 34.13 H new ATOM 0 HG22 ILE A 33 5.864 -16.675 -36.831 1.00 34.13 H new ATOM 0 HG23 ILE A 33 4.325 -16.296 -37.641 1.00 34.13 H new ATOM 0 HD11 ILE A 33 1.312 -16.623 -34.607 1.00 11.50 H new ATOM 0 HD12 ILE A 33 2.844 -17.074 -33.822 1.00 11.50 H new ATOM 0 HD13 ILE A 33 2.799 -15.716 -34.971 1.00 11.50 H new ATOM 489 N ASN A 34 6.525 -20.089 -36.632 1.00 54.22 N ATOM 490 CA ASN A 34 7.955 -20.348 -36.756 1.00 15.31 C ATOM 491 C ASN A 34 8.277 -20.988 -38.103 1.00 31.14 C ATOM 492 O ASN A 34 9.108 -20.484 -38.858 1.00 50.10 O ATOM 493 CB ASN A 34 8.430 -21.256 -35.620 1.00 14.21 C ATOM 494 CG ASN A 34 9.350 -20.538 -34.652 1.00 43.31 C ATOM 495 OD1 ASN A 34 10.431 -21.029 -34.325 1.00 35.21 O ATOM 496 ND2 ASN A 34 8.925 -19.368 -34.189 1.00 3.10 N ATOM 0 H ASN A 34 6.047 -20.680 -35.952 1.00 54.22 H new ATOM 0 HA ASN A 34 8.479 -19.394 -36.693 1.00 15.31 H new ATOM 0 HB2 ASN A 34 7.565 -21.639 -35.079 1.00 14.21 H new ATOM 0 HB3 ASN A 34 8.950 -22.117 -36.040 1.00 14.21 H new ATOM 0 HD21 ASN A 34 9.502 -18.838 -33.535 1.00 3.10 H new ATOM 0 HD22 ASN A 34 8.022 -18.999 -34.487 1.00 3.10 H new ATOM 503 N ARG A 35 7.613 -22.101 -38.396 1.00 61.42 N ATOM 504 CA ARG A 35 7.829 -22.811 -39.651 1.00 61.22 C ATOM 505 C ARG A 35 7.289 -22.007 -40.830 1.00 71.44 C ATOM 506 O ARG A 35 7.787 -22.117 -41.951 1.00 1.10 O ATOM 507 CB ARG A 35 7.158 -24.185 -39.607 1.00 20.23 C ATOM 508 CG ARG A 35 7.233 -24.942 -40.923 1.00 34.35 C ATOM 509 CD ARG A 35 5.858 -25.098 -41.554 1.00 61.22 C ATOM 510 NE ARG A 35 5.842 -26.138 -42.580 1.00 12.31 N ATOM 511 CZ ARG A 35 4.919 -26.216 -43.532 1.00 33.31 C ATOM 512 NH1 ARG A 35 3.942 -25.321 -43.589 1.00 23.23 N ATOM 513 NH2 ARG A 35 4.972 -27.192 -44.430 1.00 14.20 N ATOM 0 H ARG A 35 6.921 -22.531 -37.782 1.00 61.42 H new ATOM 0 HA ARG A 35 8.903 -22.943 -39.784 1.00 61.22 H new ATOM 0 HB2 ARG A 35 7.626 -24.784 -38.826 1.00 20.23 H new ATOM 0 HB3 ARG A 35 6.112 -24.060 -39.329 1.00 20.23 H new ATOM 0 HG2 ARG A 35 7.893 -24.413 -41.611 1.00 34.35 H new ATOM 0 HG3 ARG A 35 7.671 -25.926 -40.754 1.00 34.35 H new ATOM 0 HD2 ARG A 35 5.129 -25.341 -40.780 1.00 61.22 H new ATOM 0 HD3 ARG A 35 5.551 -24.149 -41.994 1.00 61.22 H new ATOM 0 HE ARG A 35 6.580 -26.842 -42.564 1.00 12.31 H new ATOM 0 HH11 ARG A 35 3.898 -24.570 -42.900 1.00 23.23 H new ATOM 0 HH12 ARG A 35 3.235 -25.384 -44.321 1.00 23.23 H new ATOM 0 HH21 ARG A 35 5.722 -27.882 -44.389 1.00 14.20 H new ATOM 0 HH22 ARG A 35 4.263 -27.252 -45.161 1.00 14.20 H new ATOM 527 N LYS A 36 6.267 -21.200 -40.570 1.00 55.43 N ATOM 528 CA LYS A 36 5.658 -20.376 -41.608 1.00 70.24 C ATOM 529 C LYS A 36 6.588 -19.237 -42.014 1.00 72.11 C ATOM 530 O LYS A 36 6.719 -18.920 -43.196 1.00 50.15 O ATOM 531 CB LYS A 36 4.322 -19.810 -41.121 1.00 44.32 C ATOM 532 CG LYS A 36 3.588 -18.995 -42.172 1.00 33.21 C ATOM 533 CD LYS A 36 3.249 -19.835 -43.392 1.00 44.23 C ATOM 534 CE LYS A 36 1.782 -19.704 -43.769 1.00 74.31 C ATOM 535 NZ LYS A 36 1.486 -20.346 -45.080 1.00 22.31 N ATOM 0 H LYS A 36 5.842 -21.098 -39.648 1.00 55.43 H new ATOM 0 HA LYS A 36 5.482 -21.006 -42.480 1.00 70.24 H new ATOM 0 HB2 LYS A 36 3.683 -20.633 -40.800 1.00 44.32 H new ATOM 0 HB3 LYS A 36 4.499 -19.184 -40.246 1.00 44.32 H new ATOM 0 HG2 LYS A 36 2.672 -18.588 -41.744 1.00 33.21 H new ATOM 0 HG3 LYS A 36 4.204 -18.147 -42.472 1.00 33.21 H new ATOM 0 HD2 LYS A 36 3.871 -19.526 -44.232 1.00 44.23 H new ATOM 0 HD3 LYS A 36 3.482 -20.881 -43.191 1.00 44.23 H new ATOM 0 HE2 LYS A 36 1.166 -20.160 -42.994 1.00 74.31 H new ATOM 0 HE3 LYS A 36 1.511 -18.649 -43.812 1.00 74.31 H new ATOM 0 HZ1 LYS A 36 0.476 -20.235 -45.301 1.00 22.31 H new ATOM 0 HZ2 LYS A 36 2.055 -19.894 -45.824 1.00 22.31 H new ATOM 0 HZ3 LYS A 36 1.720 -21.358 -45.032 1.00 22.31 H new ATOM 549 N LYS A 37 7.233 -18.626 -41.026 1.00 54.43 N ATOM 550 CA LYS A 37 8.153 -17.523 -41.280 1.00 31.33 C ATOM 551 C LYS A 37 9.417 -18.019 -41.974 1.00 44.11 C ATOM 552 O LYS A 37 9.817 -17.489 -43.011 1.00 60.32 O ATOM 553 CB LYS A 37 8.519 -16.826 -39.968 1.00 11.42 C ATOM 554 CG LYS A 37 9.479 -15.662 -40.145 1.00 12.10 C ATOM 555 CD LYS A 37 8.855 -14.544 -40.963 1.00 51.04 C ATOM 556 CE LYS A 37 7.780 -13.810 -40.176 1.00 70.13 C ATOM 557 NZ LYS A 37 7.821 -12.341 -40.418 1.00 23.24 N ATOM 0 H LYS A 37 7.136 -18.876 -40.042 1.00 54.43 H new ATOM 0 HA LYS A 37 7.655 -16.810 -41.937 1.00 31.33 H new ATOM 0 HB2 LYS A 37 7.608 -16.465 -39.491 1.00 11.42 H new ATOM 0 HB3 LYS A 37 8.965 -17.555 -39.291 1.00 11.42 H new ATOM 0 HG2 LYS A 37 9.772 -15.279 -39.167 1.00 12.10 H new ATOM 0 HG3 LYS A 37 10.388 -16.010 -40.636 1.00 12.10 H new ATOM 0 HD2 LYS A 37 9.629 -13.840 -41.268 1.00 51.04 H new ATOM 0 HD3 LYS A 37 8.422 -14.957 -41.874 1.00 51.04 H new ATOM 0 HE2 LYS A 37 6.799 -14.196 -40.453 1.00 70.13 H new ATOM 0 HE3 LYS A 37 7.911 -14.007 -39.112 1.00 70.13 H new ATOM 0 HZ1 LYS A 37 7.073 -11.877 -39.864 1.00 23.24 H new ATOM 0 HZ2 LYS A 37 8.748 -11.967 -40.130 1.00 23.24 H new ATOM 0 HZ3 LYS A 37 7.671 -12.151 -41.429 1.00 23.24 H new ATOM 571 N LYS A 38 10.043 -19.039 -41.397 1.00 32.23 N ATOM 572 CA LYS A 38 11.261 -19.609 -41.961 1.00 34.02 C ATOM 573 C LYS A 38 10.938 -20.533 -43.131 1.00 33.24 C ATOM 574 O LYS A 38 11.836 -21.108 -43.747 1.00 53.42 O ATOM 575 CB LYS A 38 12.033 -20.379 -40.887 1.00 40.31 C ATOM 576 CG LYS A 38 12.483 -19.513 -39.723 1.00 42.33 C ATOM 577 CD LYS A 38 12.376 -20.255 -38.402 1.00 25.12 C ATOM 578 CE LYS A 38 13.399 -21.377 -38.309 1.00 23.03 C ATOM 579 NZ LYS A 38 13.681 -21.755 -36.896 1.00 41.20 N ATOM 0 H LYS A 38 9.726 -19.489 -40.538 1.00 32.23 H new ATOM 0 HA LYS A 38 11.880 -18.790 -42.328 1.00 34.02 H new ATOM 0 HB2 LYS A 38 11.405 -21.185 -40.508 1.00 40.31 H new ATOM 0 HB3 LYS A 38 12.907 -20.844 -41.343 1.00 40.31 H new ATOM 0 HG2 LYS A 38 13.514 -19.197 -39.881 1.00 42.33 H new ATOM 0 HG3 LYS A 38 11.875 -18.609 -39.684 1.00 42.33 H new ATOM 0 HD2 LYS A 38 12.524 -19.557 -37.578 1.00 25.12 H new ATOM 0 HD3 LYS A 38 11.372 -20.666 -38.295 1.00 25.12 H new ATOM 0 HE2 LYS A 38 13.033 -22.248 -38.852 1.00 23.03 H new ATOM 0 HE3 LYS A 38 14.325 -21.066 -38.793 1.00 23.03 H new ATOM 0 HZ1 LYS A 38 14.383 -22.522 -36.875 1.00 41.20 H new ATOM 0 HZ2 LYS A 38 14.055 -20.930 -36.384 1.00 41.20 H new ATOM 0 HZ3 LYS A 38 12.803 -22.076 -36.441 1.00 41.20 H new ATOM 593 N HIS A 39 9.650 -20.671 -43.432 1.00 24.40 N ATOM 594 CA HIS A 39 9.210 -21.525 -44.530 1.00 14.42 C ATOM 595 C HIS A 39 9.686 -22.960 -44.328 1.00 3.23 C ATOM 596 O HIS A 39 8.892 -23.850 -44.022 1.00 64.34 O ATOM 597 CB HIS A 39 9.729 -20.985 -45.863 1.00 31.31 C ATOM 598 CG HIS A 39 9.325 -21.815 -47.043 1.00 13.42 C ATOM 599 ND1 HIS A 39 8.010 -22.021 -47.403 1.00 14.51 N ATOM 600 CD2 HIS A 39 10.071 -22.490 -47.947 1.00 62.25 C ATOM 601 CE1 HIS A 39 7.965 -22.788 -48.477 1.00 73.30 C ATOM 602 NE2 HIS A 39 9.203 -23.087 -48.828 1.00 15.11 N ATOM 0 H HIS A 39 8.894 -20.203 -42.932 1.00 24.40 H new ATOM 0 HA HIS A 39 8.120 -21.522 -44.545 1.00 14.42 H new ATOM 0 HB2 HIS A 39 9.362 -19.968 -46.002 1.00 31.31 H new ATOM 0 HB3 HIS A 39 10.817 -20.929 -45.824 1.00 31.31 H new ATOM 0 HD2 HIS A 39 11.149 -22.549 -47.971 1.00 62.25 H new ATOM 0 HE1 HIS A 39 7.068 -23.115 -48.983 1.00 73.30 H new ATOM 0 HE2 HIS A 39 9.471 -23.667 -49.624 1.00 15.11 H new