USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=4 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 -16:sc= 0.642 USER MOD Single : A 28 ASN : amide:sc= -0.353 X(o=-0.35,f=-0.098) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.105 F(o=-1.2,f=-0.1) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.42) 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= -0.059 X(o=-0.059,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 170 N VAL A 13 -2.200 -8.935 -12.363 1.00 32.22 N ATOM 171 CA VAL A 13 -1.084 -9.102 -13.286 1.00 74.14 C ATOM 172 C VAL A 13 -0.303 -10.375 -12.980 1.00 51.21 C ATOM 173 O VAL A 13 0.285 -10.984 -13.873 1.00 32.31 O ATOM 174 CB VAL A 13 -0.125 -7.898 -13.231 1.00 73.13 C ATOM 175 CG1 VAL A 13 0.863 -7.949 -14.386 1.00 60.34 C ATOM 176 CG2 VAL A 13 -0.907 -6.593 -13.245 1.00 74.43 C ATOM 0 HA VAL A 13 -1.509 -9.172 -14.287 1.00 74.14 H new ATOM 0 HB VAL A 13 0.439 -7.947 -12.300 1.00 73.13 H new ATOM 0 HG11 VAL A 13 1.532 -7.090 -14.330 1.00 60.34 H new ATOM 0 HG12 VAL A 13 1.446 -8.868 -14.326 1.00 60.34 H new ATOM 0 HG13 VAL A 13 0.320 -7.925 -15.331 1.00 60.34 H new ATOM 0 HG21 VAL A 13 -0.214 -5.753 -13.206 1.00 74.43 H new ATOM 0 HG22 VAL A 13 -1.498 -6.533 -14.159 1.00 74.43 H new ATOM 0 HG23 VAL A 13 -1.570 -6.557 -12.381 1.00 74.43 H new ATOM 186 N ALA A 14 -0.302 -10.771 -11.711 1.00 43.24 N ATOM 187 CA ALA A 14 0.405 -11.973 -11.287 1.00 42.22 C ATOM 188 C ALA A 14 -0.207 -13.220 -11.916 1.00 23.24 C ATOM 189 O ALA A 14 0.472 -13.971 -12.617 1.00 3.22 O ATOM 190 CB ALA A 14 0.394 -12.084 -9.770 1.00 33.02 C ATOM 0 H ALA A 14 -0.783 -10.277 -10.959 1.00 43.24 H new ATOM 0 HA ALA A 14 1.438 -11.897 -11.627 1.00 42.22 H new ATOM 0 HB1 ALA A 14 0.925 -12.986 -9.467 1.00 33.02 H new ATOM 0 HB2 ALA A 14 0.884 -11.212 -9.338 1.00 33.02 H new ATOM 0 HB3 ALA A 14 -0.636 -12.134 -9.416 1.00 33.02 H new ATOM 196 N TYR A 15 -1.492 -13.436 -11.659 1.00 71.15 N ATOM 197 CA TYR A 15 -2.195 -14.595 -12.198 1.00 4.22 C ATOM 198 C TYR A 15 -2.240 -14.545 -13.722 1.00 10.21 C ATOM 199 O TYR A 15 -2.261 -15.580 -14.388 1.00 31.15 O ATOM 200 CB TYR A 15 -3.616 -14.662 -11.636 1.00 63.20 C ATOM 201 CG TYR A 15 -4.035 -16.052 -11.214 1.00 61.44 C ATOM 202 CD1 TYR A 15 -4.242 -17.053 -12.156 1.00 42.30 C ATOM 203 CD2 TYR A 15 -4.223 -16.366 -9.874 1.00 10.33 C ATOM 204 CE1 TYR A 15 -4.626 -18.324 -11.775 1.00 44.12 C ATOM 205 CE2 TYR A 15 -4.605 -17.635 -9.484 1.00 13.44 C ATOM 206 CZ TYR A 15 -4.806 -18.610 -10.438 1.00 22.01 C ATOM 207 OH TYR A 15 -5.187 -19.876 -10.054 1.00 44.54 O ATOM 0 H TYR A 15 -2.068 -12.824 -11.081 1.00 71.15 H new ATOM 0 HA TYR A 15 -1.650 -15.490 -11.898 1.00 4.22 H new ATOM 0 HB2 TYR A 15 -3.691 -13.993 -10.779 1.00 63.20 H new ATOM 0 HB3 TYR A 15 -4.313 -14.294 -12.389 1.00 63.20 H new ATOM 0 HD1 TYR A 15 -4.100 -16.833 -13.204 1.00 42.30 H new ATOM 0 HD2 TYR A 15 -4.068 -15.605 -9.124 1.00 10.33 H new ATOM 0 HE1 TYR A 15 -4.784 -19.090 -12.520 1.00 44.12 H new ATOM 0 HE2 TYR A 15 -4.745 -17.862 -8.438 1.00 13.44 H new ATOM 0 HH TYR A 15 -5.269 -19.911 -9.078 1.00 44.54 H new ATOM 217 N TRP A 16 -2.254 -13.334 -14.267 1.00 12.10 N ATOM 218 CA TRP A 16 -2.296 -13.147 -15.713 1.00 34.21 C ATOM 219 C TRP A 16 -0.954 -13.495 -16.346 1.00 63.01 C ATOM 220 O TRP A 16 -0.876 -14.348 -17.230 1.00 24.40 O ATOM 221 CB TRP A 16 -2.675 -11.704 -16.051 1.00 31.33 C ATOM 222 CG TRP A 16 -4.147 -11.509 -16.255 1.00 0.21 C ATOM 223 CD1 TRP A 16 -5.132 -11.668 -15.322 1.00 40.43 C ATOM 224 CD2 TRP A 16 -4.800 -11.120 -17.468 1.00 44.14 C ATOM 225 NE1 TRP A 16 -6.358 -11.401 -15.883 1.00 43.21 N ATOM 226 CE2 TRP A 16 -6.181 -11.062 -17.198 1.00 41.33 C ATOM 227 CE3 TRP A 16 -4.352 -10.813 -18.756 1.00 63.10 C ATOM 228 CZ2 TRP A 16 -7.115 -10.711 -18.170 1.00 2.35 C ATOM 229 CZ3 TRP A 16 -5.280 -10.465 -19.719 1.00 22.21 C ATOM 230 CH2 TRP A 16 -6.648 -10.415 -19.422 1.00 33.53 C ATOM 0 H TRP A 16 -2.237 -12.467 -13.730 1.00 12.10 H new ATOM 0 HA TRP A 16 -3.053 -13.818 -16.119 1.00 34.21 H new ATOM 0 HB2 TRP A 16 -2.337 -11.049 -15.248 1.00 31.33 H new ATOM 0 HB3 TRP A 16 -2.147 -11.399 -16.954 1.00 31.33 H new ATOM 0 HD1 TRP A 16 -4.971 -11.960 -14.295 1.00 40.43 H new ATOM 0 HE1 TRP A 16 -7.254 -11.448 -15.398 1.00 43.21 H new ATOM 0 HE3 TRP A 16 -3.299 -10.847 -18.994 1.00 63.10 H new ATOM 0 HZ2 TRP A 16 -8.170 -10.674 -17.944 1.00 2.35 H new ATOM 0 HZ3 TRP A 16 -4.945 -10.227 -20.718 1.00 22.21 H new ATOM 0 HH2 TRP A 16 -7.348 -10.137 -20.196 1.00 33.53 H new ATOM 241 N VAL A 17 0.102 -12.829 -15.889 1.00 32.15 N ATOM 242 CA VAL A 17 1.442 -13.069 -16.410 1.00 21.32 C ATOM 243 C VAL A 17 1.899 -14.493 -16.115 1.00 23.50 C ATOM 244 O VAL A 17 2.557 -15.128 -16.938 1.00 70.52 O ATOM 245 CB VAL A 17 2.462 -12.081 -15.814 1.00 13.34 C ATOM 246 CG1 VAL A 17 3.861 -12.381 -16.329 1.00 20.13 C ATOM 247 CG2 VAL A 17 2.063 -10.648 -16.133 1.00 3.21 C ATOM 0 H VAL A 17 0.055 -12.119 -15.159 1.00 32.15 H new ATOM 0 HA VAL A 17 1.393 -12.922 -17.489 1.00 21.32 H new ATOM 0 HB VAL A 17 2.467 -12.200 -14.731 1.00 13.34 H new ATOM 0 HG11 VAL A 17 4.568 -11.672 -15.897 1.00 20.13 H new ATOM 0 HG12 VAL A 17 4.144 -13.395 -16.045 1.00 20.13 H new ATOM 0 HG13 VAL A 17 3.876 -12.291 -17.415 1.00 20.13 H new ATOM 0 HG21 VAL A 17 2.794 -9.963 -15.705 1.00 3.21 H new ATOM 0 HG22 VAL A 17 2.028 -10.512 -17.214 1.00 3.21 H new ATOM 0 HG23 VAL A 17 1.080 -10.441 -15.709 1.00 3.21 H new ATOM 257 N GLY A 18 1.546 -14.990 -14.933 1.00 75.34 N ATOM 258 CA GLY A 18 1.928 -16.337 -14.550 1.00 52.14 C ATOM 259 C GLY A 18 1.297 -17.393 -15.436 1.00 52.23 C ATOM 260 O GLY A 18 1.858 -18.472 -15.625 1.00 61.23 O ATOM 0 H GLY A 18 1.002 -14.484 -14.234 1.00 75.34 H new ATOM 0 HA2 GLY A 18 3.013 -16.430 -14.595 1.00 52.14 H new ATOM 0 HA3 GLY A 18 1.636 -16.514 -13.515 1.00 52.14 H new ATOM 264 N LYS A 19 0.125 -17.083 -15.980 1.00 71.04 N ATOM 265 CA LYS A 19 -0.585 -18.013 -16.851 1.00 45.22 C ATOM 266 C LYS A 19 0.048 -18.049 -18.239 1.00 20.43 C ATOM 267 O LYS A 19 0.078 -19.093 -18.890 1.00 54.12 O ATOM 268 CB LYS A 19 -2.059 -17.617 -16.961 1.00 44.34 C ATOM 269 CG LYS A 19 -3.014 -18.676 -16.439 1.00 42.11 C ATOM 270 CD LYS A 19 -4.457 -18.205 -16.503 1.00 32.43 C ATOM 271 CE LYS A 19 -5.080 -18.500 -17.858 1.00 74.44 C ATOM 272 NZ LYS A 19 -5.488 -17.254 -18.564 1.00 74.33 N ATOM 0 H LYS A 19 -0.354 -16.194 -15.833 1.00 71.04 H new ATOM 0 HA LYS A 19 -0.515 -19.008 -16.413 1.00 45.22 H new ATOM 0 HB2 LYS A 19 -2.220 -16.691 -16.409 1.00 44.34 H new ATOM 0 HB3 LYS A 19 -2.294 -17.411 -18.005 1.00 44.34 H new ATOM 0 HG2 LYS A 19 -2.902 -19.589 -17.024 1.00 42.11 H new ATOM 0 HG3 LYS A 19 -2.756 -18.924 -15.409 1.00 42.11 H new ATOM 0 HD2 LYS A 19 -5.036 -18.696 -15.721 1.00 32.43 H new ATOM 0 HD3 LYS A 19 -4.500 -17.134 -16.307 1.00 32.43 H new ATOM 0 HE2 LYS A 19 -4.368 -19.049 -18.473 1.00 74.44 H new ATOM 0 HE3 LYS A 19 -5.950 -19.144 -17.725 1.00 74.44 H new ATOM 0 HZ1 LYS A 19 -5.908 -17.498 -19.484 1.00 74.33 H new ATOM 0 HZ2 LYS A 19 -6.187 -16.742 -17.989 1.00 74.33 H new ATOM 0 HZ3 LYS A 19 -4.654 -16.651 -18.713 1.00 74.33 H new ATOM 286 N ALA A 20 0.554 -16.904 -18.684 1.00 1.13 N ATOM 287 CA ALA A 20 1.189 -16.807 -19.992 1.00 42.50 C ATOM 288 C ALA A 20 2.545 -17.504 -19.997 1.00 62.23 C ATOM 289 O ALA A 20 2.777 -18.426 -20.780 1.00 64.43 O ATOM 290 CB ALA A 20 1.342 -15.348 -20.397 1.00 45.10 C ATOM 0 H ALA A 20 0.536 -16.030 -18.158 1.00 1.13 H new ATOM 0 HA ALA A 20 0.549 -17.309 -20.717 1.00 42.50 H new ATOM 0 HB1 ALA A 20 1.818 -15.290 -21.376 1.00 45.10 H new ATOM 0 HB2 ALA A 20 0.360 -14.878 -20.443 1.00 45.10 H new ATOM 0 HB3 ALA A 20 1.958 -14.829 -19.663 1.00 45.10 H new ATOM 296 N LEU A 21 3.438 -17.059 -19.120 1.00 52.32 N ATOM 297 CA LEU A 21 4.772 -17.640 -19.024 1.00 63.32 C ATOM 298 C LEU A 21 4.695 -19.140 -18.755 1.00 13.31 C ATOM 299 O LEU A 21 5.571 -19.900 -19.164 1.00 31.32 O ATOM 300 CB LEU A 21 5.571 -16.952 -17.916 1.00 23.30 C ATOM 301 CG LEU A 21 5.096 -17.212 -16.486 1.00 5.01 C ATOM 302 CD1 LEU A 21 5.759 -18.459 -15.922 1.00 31.23 C ATOM 303 CD2 LEU A 21 5.383 -16.007 -15.602 1.00 22.13 C ATOM 0 H LEU A 21 3.262 -16.297 -18.465 1.00 52.32 H new ATOM 0 HA LEU A 21 5.278 -17.486 -19.977 1.00 63.32 H new ATOM 0 HB2 LEU A 21 6.611 -17.269 -17.995 1.00 23.30 H new ATOM 0 HB3 LEU A 21 5.550 -15.877 -18.095 1.00 23.30 H new ATOM 0 HG LEU A 21 4.018 -17.375 -16.505 1.00 5.01 H new ATOM 0 HD11 LEU A 21 5.409 -18.628 -14.904 1.00 31.23 H new ATOM 0 HD12 LEU A 21 5.503 -19.319 -16.541 1.00 31.23 H new ATOM 0 HD13 LEU A 21 6.841 -18.325 -15.916 1.00 31.23 H new ATOM 0 HD21 LEU A 21 5.038 -16.209 -14.588 1.00 22.13 H new ATOM 0 HD22 LEU A 21 6.455 -15.813 -15.589 1.00 22.13 H new ATOM 0 HD23 LEU A 21 4.861 -15.135 -15.995 1.00 22.13 H new ATOM 355 N SER A 25 0.040 -23.567 -25.135 1.00 41.24 N ATOM 356 CA SER A 25 -0.773 -23.545 -26.345 1.00 73.25 C ATOM 357 C SER A 25 -0.275 -22.478 -27.316 1.00 34.32 C ATOM 358 O SER A 25 -0.313 -22.664 -28.532 1.00 54.43 O ATOM 359 CB SER A 25 -2.240 -23.287 -25.995 1.00 30.21 C ATOM 360 OG SER A 25 -2.354 -22.552 -24.789 1.00 34.11 O ATOM 0 HA SER A 25 -0.688 -24.519 -26.827 1.00 73.25 H new ATOM 0 HB2 SER A 25 -2.720 -22.739 -26.806 1.00 30.21 H new ATOM 0 HB3 SER A 25 -2.766 -24.236 -25.897 1.00 30.21 H new ATOM 0 HG SER A 25 -1.502 -22.583 -24.305 1.00 34.11 H new ATOM 366 N ASP A 26 0.191 -21.361 -26.768 1.00 61.54 N ATOM 367 CA ASP A 26 0.698 -20.264 -27.584 1.00 61.11 C ATOM 368 C ASP A 26 1.840 -20.735 -28.479 1.00 4.21 C ATOM 369 O ASP A 26 1.946 -20.326 -29.635 1.00 41.13 O ATOM 370 CB ASP A 26 1.172 -19.115 -26.693 1.00 41.21 C ATOM 371 CG ASP A 26 0.178 -18.783 -25.598 1.00 34.42 C ATOM 372 OD1 ASP A 26 -0.834 -18.116 -25.898 1.00 32.22 O ATOM 373 OD2 ASP A 26 0.412 -19.190 -24.440 1.00 73.44 O ATOM 0 H ASP A 26 0.228 -21.191 -25.763 1.00 61.54 H new ATOM 0 HA ASP A 26 -0.114 -19.910 -28.219 1.00 61.11 H new ATOM 0 HB2 ASP A 26 2.129 -19.379 -26.243 1.00 41.21 H new ATOM 0 HB3 ASP A 26 1.342 -18.230 -27.306 1.00 41.21 H new ATOM 378 N VAL A 27 2.695 -21.596 -27.936 1.00 34.33 N ATOM 379 CA VAL A 27 3.829 -22.123 -28.684 1.00 45.14 C ATOM 380 C VAL A 27 3.366 -23.020 -29.827 1.00 13.23 C ATOM 381 O VAL A 27 4.003 -23.084 -30.877 1.00 23.13 O ATOM 382 CB VAL A 27 4.781 -22.921 -27.774 1.00 22.04 C ATOM 383 CG1 VAL A 27 6.053 -23.290 -28.522 1.00 52.03 C ATOM 384 CG2 VAL A 27 5.104 -22.128 -26.516 1.00 61.21 C ATOM 0 H VAL A 27 2.623 -21.943 -26.980 1.00 34.33 H new ATOM 0 HA VAL A 27 4.363 -21.265 -29.093 1.00 45.14 H new ATOM 0 HB VAL A 27 4.283 -23.844 -27.477 1.00 22.04 H new ATOM 0 HG11 VAL A 27 6.713 -23.853 -27.862 1.00 52.03 H new ATOM 0 HG12 VAL A 27 5.801 -23.900 -29.390 1.00 52.03 H new ATOM 0 HG13 VAL A 27 6.558 -22.382 -28.851 1.00 52.03 H new ATOM 0 HG21 VAL A 27 5.778 -22.707 -25.884 1.00 61.21 H new ATOM 0 HG22 VAL A 27 5.582 -21.188 -26.791 1.00 61.21 H new ATOM 0 HG23 VAL A 27 4.184 -21.921 -25.970 1.00 61.21 H new ATOM 394 N ASN A 28 2.250 -23.711 -29.614 1.00 4.41 N ATOM 395 CA ASN A 28 1.700 -24.605 -30.626 1.00 43.22 C ATOM 396 C ASN A 28 1.406 -23.848 -31.918 1.00 61.41 C ATOM 397 O ASN A 28 1.775 -24.291 -33.005 1.00 70.53 O ATOM 398 CB ASN A 28 0.423 -25.270 -30.109 1.00 40.13 C ATOM 399 CG ASN A 28 0.551 -26.778 -30.022 1.00 24.42 C ATOM 400 OD1 ASN A 28 0.153 -27.390 -29.030 1.00 41.04 O ATOM 401 ND2 ASN A 28 1.110 -27.386 -31.062 1.00 41.22 N ATOM 0 H ASN A 28 1.710 -23.669 -28.750 1.00 4.41 H new ATOM 0 HA ASN A 28 2.442 -25.375 -30.838 1.00 43.22 H new ATOM 0 HB2 ASN A 28 0.182 -24.871 -29.124 1.00 40.13 H new ATOM 0 HB3 ASN A 28 -0.408 -25.016 -30.767 1.00 40.13 H new ATOM 0 HD21 ASN A 28 1.224 -28.400 -31.060 1.00 41.22 H new ATOM 0 HD22 ASN A 28 1.426 -26.839 -31.863 1.00 41.22 H new ATOM 408 N GLN A 29 0.740 -22.705 -31.790 1.00 23.34 N ATOM 409 CA GLN A 29 0.397 -21.888 -32.947 1.00 12.40 C ATOM 410 C GLN A 29 1.646 -21.272 -33.569 1.00 11.25 C ATOM 411 O GLN A 29 1.816 -21.287 -34.787 1.00 44.52 O ATOM 412 CB GLN A 29 -0.584 -20.785 -32.546 1.00 13.23 C ATOM 413 CG GLN A 29 -2.043 -21.172 -32.727 1.00 60.52 C ATOM 414 CD GLN A 29 -2.409 -22.437 -31.975 1.00 3.21 C ATOM 415 OE1 GLN A 29 -1.952 -22.540 -30.732 1.00 13.25 O flip ATOM 416 NE2 GLN A 29 -3.094 -23.312 -32.505 1.00 41.33 N flip ATOM 0 H GLN A 29 0.427 -22.324 -30.897 1.00 23.34 H new ATOM 0 HA GLN A 29 -0.075 -22.533 -33.688 1.00 12.40 H new ATOM 0 HB2 GLN A 29 -0.414 -20.521 -31.502 1.00 13.23 H new ATOM 0 HB3 GLN A 29 -0.377 -19.894 -33.138 1.00 13.23 H new ATOM 0 HG2 GLN A 29 -2.677 -20.354 -32.385 1.00 60.52 H new ATOM 0 HG3 GLN A 29 -2.249 -21.312 -33.788 1.00 60.52 H new ATOM 0 HE21 GLN A 29 -3.424 -23.191 -33.463 1.00 41.33 H new ATOM 0 HE22 GLN A 29 -3.332 -24.158 -31.987 1.00 41.33 H new ATOM 425 N ALA A 30 2.517 -20.731 -32.723 1.00 15.24 N ATOM 426 CA ALA A 30 3.751 -20.111 -33.189 1.00 32.41 C ATOM 427 C ALA A 30 4.661 -21.136 -33.857 1.00 23.33 C ATOM 428 O ALA A 30 5.508 -20.786 -34.678 1.00 62.25 O ATOM 429 CB ALA A 30 4.472 -19.436 -32.032 1.00 23.10 C ATOM 0 H ALA A 30 2.390 -20.710 -31.711 1.00 15.24 H new ATOM 0 HA ALA A 30 3.492 -19.356 -33.931 1.00 32.41 H new ATOM 0 HB1 ALA A 30 5.392 -18.977 -32.395 1.00 23.10 H new ATOM 0 HB2 ALA A 30 3.829 -18.669 -31.601 1.00 23.10 H new ATOM 0 HB3 ALA A 30 4.712 -20.178 -31.271 1.00 23.10 H new ATOM 435 N SER A 31 4.482 -22.403 -33.498 1.00 35.43 N ATOM 436 CA SER A 31 5.290 -23.479 -34.059 1.00 64.11 C ATOM 437 C SER A 31 4.922 -23.731 -35.518 1.00 43.21 C ATOM 438 O SER A 31 5.760 -24.150 -36.318 1.00 15.15 O ATOM 439 CB SER A 31 5.106 -24.762 -33.246 1.00 41.12 C ATOM 440 OG SER A 31 6.117 -24.891 -32.261 1.00 74.11 O ATOM 0 H SER A 31 3.784 -22.710 -32.821 1.00 35.43 H new ATOM 0 HA SER A 31 6.336 -23.176 -34.013 1.00 64.11 H new ATOM 0 HB2 SER A 31 4.127 -24.756 -32.768 1.00 41.12 H new ATOM 0 HB3 SER A 31 5.130 -25.625 -33.912 1.00 41.12 H new ATOM 0 HG SER A 31 5.976 -25.718 -31.754 1.00 74.11 H new ATOM 446 N ARG A 32 3.664 -23.472 -35.857 1.00 54.04 N ATOM 447 CA ARG A 32 3.183 -23.671 -37.219 1.00 70.33 C ATOM 448 C ARG A 32 3.613 -22.518 -38.122 1.00 34.24 C ATOM 449 O ARG A 32 3.978 -22.726 -39.279 1.00 53.11 O ATOM 450 CB ARG A 32 1.659 -23.802 -37.231 1.00 12.40 C ATOM 451 CG ARG A 32 1.057 -23.790 -38.627 1.00 2.23 C ATOM 452 CD ARG A 32 -0.167 -24.688 -38.713 1.00 51.42 C ATOM 453 NE ARG A 32 -1.407 -23.945 -38.503 1.00 3.50 N ATOM 454 CZ ARG A 32 -1.948 -23.146 -39.416 1.00 14.45 C ATOM 455 NH1 ARG A 32 -1.363 -22.987 -40.594 1.00 62.55 N ATOM 456 NH2 ARG A 32 -3.079 -22.503 -39.150 1.00 24.13 N ATOM 0 H ARG A 32 2.959 -23.124 -35.207 1.00 54.04 H new ATOM 0 HA ARG A 32 3.623 -24.592 -37.601 1.00 70.33 H new ATOM 0 HB2 ARG A 32 1.379 -24.729 -36.732 1.00 12.40 H new ATOM 0 HB3 ARG A 32 1.228 -22.985 -36.652 1.00 12.40 H new ATOM 0 HG2 ARG A 32 0.781 -22.771 -38.897 1.00 2.23 H new ATOM 0 HG3 ARG A 32 1.804 -24.120 -39.349 1.00 2.23 H new ATOM 0 HD2 ARG A 32 -0.195 -25.171 -39.690 1.00 51.42 H new ATOM 0 HD3 ARG A 32 -0.088 -25.480 -37.968 1.00 51.42 H new ATOM 0 HE ARG A 32 -1.883 -24.045 -37.607 1.00 3.50 H new ATOM 0 HH11 ARG A 32 -0.494 -23.479 -40.802 1.00 62.55 H new ATOM 0 HH12 ARG A 32 -1.781 -22.373 -41.292 1.00 62.55 H new ATOM 0 HH21 ARG A 32 -3.533 -22.622 -38.244 1.00 24.13 H new ATOM 0 HH22 ARG A 32 -3.494 -21.890 -39.851 1.00 24.13 H new ATOM 470 N ILE A 33 3.566 -21.304 -37.584 1.00 54.01 N ATOM 471 CA ILE A 33 3.950 -20.119 -38.340 1.00 43.14 C ATOM 472 C ILE A 33 5.452 -20.099 -38.605 1.00 71.34 C ATOM 473 O ILE A 33 5.913 -19.500 -39.576 1.00 23.33 O ATOM 474 CB ILE A 33 3.554 -18.827 -37.602 1.00 53.33 C ATOM 475 CG1 ILE A 33 2.046 -18.805 -37.340 1.00 25.42 C ATOM 476 CG2 ILE A 33 3.974 -17.606 -38.408 1.00 31.32 C ATOM 477 CD1 ILE A 33 1.604 -17.662 -36.454 1.00 35.45 C ATOM 0 H ILE A 33 3.266 -21.115 -36.628 1.00 54.01 H new ATOM 0 HA ILE A 33 3.416 -20.164 -39.289 1.00 43.14 H new ATOM 0 HB ILE A 33 4.071 -18.801 -36.643 1.00 53.33 H new ATOM 0 HG12 ILE A 33 1.521 -18.740 -38.293 1.00 25.42 H new ATOM 0 HG13 ILE A 33 1.752 -19.747 -36.878 1.00 25.42 H new ATOM 0 HG21 ILE A 33 3.687 -16.701 -37.873 1.00 31.32 H new ATOM 0 HG22 ILE A 33 5.055 -17.617 -38.549 1.00 31.32 H new ATOM 0 HG23 ILE A 33 3.481 -17.625 -39.380 1.00 31.32 H new ATOM 0 HD11 ILE A 33 0.524 -17.709 -36.311 1.00 35.45 H new ATOM 0 HD12 ILE A 33 2.102 -17.738 -35.487 1.00 35.45 H new ATOM 0 HD13 ILE A 33 1.867 -16.714 -36.924 1.00 35.45 H new ATOM 489 N ASN A 34 6.209 -20.760 -37.736 1.00 63.51 N ATOM 490 CA ASN A 34 7.660 -20.820 -37.877 1.00 33.33 C ATOM 491 C ASN A 34 8.055 -21.689 -39.067 1.00 24.34 C ATOM 492 O ASN A 34 8.771 -21.243 -39.963 1.00 65.12 O ATOM 493 CB ASN A 34 8.295 -21.368 -36.597 1.00 72.31 C ATOM 494 CG ASN A 34 9.229 -20.370 -35.942 1.00 2.51 C ATOM 495 OD1 ASN A 34 10.450 -20.473 -36.064 1.00 10.45 O ATOM 496 ND2 ASN A 34 8.658 -19.396 -35.242 1.00 61.12 N ATOM 0 H ASN A 34 5.843 -21.262 -36.927 1.00 63.51 H new ATOM 0 HA ASN A 34 8.026 -19.808 -38.052 1.00 33.33 H new ATOM 0 HB2 ASN A 34 7.509 -21.642 -35.893 1.00 72.31 H new ATOM 0 HB3 ASN A 34 8.846 -22.279 -36.829 1.00 72.31 H new ATOM 0 HD21 ASN A 34 9.236 -18.695 -34.779 1.00 61.12 H new ATOM 0 HD22 ASN A 34 7.642 -19.350 -35.168 1.00 61.12 H new ATOM 503 N ARG A 35 7.584 -22.932 -39.068 1.00 12.22 N ATOM 504 CA ARG A 35 7.889 -23.864 -40.147 1.00 13.33 C ATOM 505 C ARG A 35 7.281 -23.388 -41.463 1.00 64.44 C ATOM 506 O ARG A 35 7.781 -23.710 -42.542 1.00 11.50 O ATOM 507 CB ARG A 35 7.365 -25.260 -39.806 1.00 64.32 C ATOM 508 CG ARG A 35 5.859 -25.315 -39.609 1.00 3.14 C ATOM 509 CD ARG A 35 5.385 -26.733 -39.334 1.00 34.22 C ATOM 510 NE ARG A 35 4.077 -26.998 -39.928 1.00 40.42 N ATOM 511 CZ ARG A 35 3.389 -28.115 -39.723 1.00 32.02 C ATOM 512 NH1 ARG A 35 3.881 -29.067 -38.942 1.00 0.42 N ATOM 513 NH2 ARG A 35 2.205 -28.282 -40.299 1.00 63.10 N ATOM 0 H ARG A 35 6.990 -23.317 -38.334 1.00 12.22 H new ATOM 0 HA ARG A 35 8.972 -23.908 -40.262 1.00 13.33 H new ATOM 0 HB2 ARG A 35 7.644 -25.948 -40.604 1.00 64.32 H new ATOM 0 HB3 ARG A 35 7.855 -25.610 -38.897 1.00 64.32 H new ATOM 0 HG2 ARG A 35 5.576 -24.668 -38.779 1.00 3.14 H new ATOM 0 HG3 ARG A 35 5.360 -24.929 -40.498 1.00 3.14 H new ATOM 0 HD2 ARG A 35 6.113 -27.442 -39.729 1.00 34.22 H new ATOM 0 HD3 ARG A 35 5.334 -26.896 -38.257 1.00 34.22 H new ATOM 0 HE ARG A 35 3.670 -26.286 -40.534 1.00 40.42 H new ATOM 0 HH11 ARG A 35 4.790 -28.942 -38.497 1.00 0.42 H new ATOM 0 HH12 ARG A 35 3.350 -29.924 -38.786 1.00 0.42 H new ATOM 0 HH21 ARG A 35 1.823 -27.552 -40.900 1.00 63.10 H new ATOM 0 HH22 ARG A 35 1.677 -29.141 -40.141 1.00 63.10 H new ATOM 527 N LYS A 36 6.200 -22.622 -41.368 1.00 4.22 N ATOM 528 CA LYS A 36 5.524 -22.101 -42.550 1.00 2.21 C ATOM 529 C LYS A 36 6.450 -21.189 -43.349 1.00 10.13 C ATOM 530 O LYS A 36 6.521 -21.279 -44.575 1.00 0.15 O ATOM 531 CB LYS A 36 4.262 -21.336 -42.145 1.00 41.21 C ATOM 532 CG LYS A 36 3.361 -20.985 -43.317 1.00 25.02 C ATOM 533 CD LYS A 36 2.330 -22.072 -43.572 1.00 45.44 C ATOM 534 CE LYS A 36 1.853 -22.058 -45.016 1.00 61.45 C ATOM 535 NZ LYS A 36 1.370 -23.398 -45.453 1.00 44.33 N ATOM 0 H LYS A 36 5.773 -22.348 -40.483 1.00 4.22 H new ATOM 0 HA LYS A 36 5.243 -22.946 -43.179 1.00 2.21 H new ATOM 0 HB2 LYS A 36 3.698 -21.935 -41.430 1.00 41.21 H new ATOM 0 HB3 LYS A 36 4.552 -20.419 -41.633 1.00 41.21 H new ATOM 0 HG2 LYS A 36 2.854 -20.041 -43.118 1.00 25.02 H new ATOM 0 HG3 LYS A 36 3.966 -20.839 -44.212 1.00 25.02 H new ATOM 0 HD2 LYS A 36 2.761 -23.046 -43.339 1.00 45.44 H new ATOM 0 HD3 LYS A 36 1.479 -21.932 -42.905 1.00 45.44 H new ATOM 0 HE2 LYS A 36 1.050 -21.329 -45.126 1.00 61.45 H new ATOM 0 HE3 LYS A 36 2.668 -21.736 -45.665 1.00 61.45 H new ATOM 0 HZ1 LYS A 36 1.054 -23.347 -46.442 1.00 44.33 H new ATOM 0 HZ2 LYS A 36 2.143 -24.089 -45.372 1.00 44.33 H new ATOM 0 HZ3 LYS A 36 0.576 -23.694 -44.850 1.00 44.33 H new ATOM 549 N LYS A 37 7.159 -20.312 -42.646 1.00 43.14 N ATOM 550 CA LYS A 37 8.083 -19.385 -43.289 1.00 4.10 C ATOM 551 C LYS A 37 9.385 -20.086 -43.664 1.00 31.41 C ATOM 552 O LYS A 37 9.980 -19.799 -44.703 1.00 23.43 O ATOM 553 CB LYS A 37 8.377 -18.202 -42.363 1.00 64.15 C ATOM 554 CG LYS A 37 8.625 -16.898 -43.103 1.00 30.44 C ATOM 555 CD LYS A 37 9.109 -15.808 -42.162 1.00 42.41 C ATOM 556 CE LYS A 37 8.269 -14.546 -42.292 1.00 64.23 C ATOM 557 NZ LYS A 37 8.883 -13.566 -43.230 1.00 52.34 N ATOM 0 H LYS A 37 7.111 -20.224 -41.631 1.00 43.14 H new ATOM 0 HA LYS A 37 7.613 -19.017 -44.201 1.00 4.10 H new ATOM 0 HB2 LYS A 37 7.538 -18.069 -41.680 1.00 64.15 H new ATOM 0 HB3 LYS A 37 9.250 -18.436 -41.754 1.00 64.15 H new ATOM 0 HG2 LYS A 37 9.365 -17.058 -43.887 1.00 30.44 H new ATOM 0 HG3 LYS A 37 7.706 -16.576 -43.593 1.00 30.44 H new ATOM 0 HD2 LYS A 37 9.069 -16.169 -41.134 1.00 42.41 H new ATOM 0 HD3 LYS A 37 10.152 -15.576 -42.378 1.00 42.41 H new ATOM 0 HE2 LYS A 37 7.271 -14.808 -42.643 1.00 64.23 H new ATOM 0 HE3 LYS A 37 8.151 -14.085 -41.311 1.00 64.23 H new ATOM 0 HZ1 LYS A 37 8.281 -12.720 -43.291 1.00 52.34 H new ATOM 0 HZ2 LYS A 37 9.825 -13.296 -42.882 1.00 52.34 H new ATOM 0 HZ3 LYS A 37 8.972 -13.997 -44.172 1.00 52.34 H new ATOM 571 N LYS A 38 9.821 -21.008 -42.813 1.00 22.55 N ATOM 572 CA LYS A 38 11.051 -21.754 -43.055 1.00 13.20 C ATOM 573 C LYS A 38 10.819 -22.870 -44.068 1.00 64.24 C ATOM 574 O LYS A 38 11.741 -23.610 -44.413 1.00 23.42 O ATOM 575 CB LYS A 38 11.582 -22.341 -41.746 1.00 30.35 C ATOM 576 CG LYS A 38 12.148 -21.299 -40.797 1.00 15.15 C ATOM 577 CD LYS A 38 11.701 -21.547 -39.365 1.00 52.25 C ATOM 578 CE LYS A 38 12.882 -21.563 -38.408 1.00 23.33 C ATOM 579 NZ LYS A 38 13.382 -22.945 -38.167 1.00 31.31 N ATOM 0 H LYS A 38 9.341 -21.257 -41.948 1.00 22.55 H new ATOM 0 HA LYS A 38 11.790 -21.065 -43.463 1.00 13.20 H new ATOM 0 HB2 LYS A 38 10.776 -22.877 -41.245 1.00 30.35 H new ATOM 0 HB3 LYS A 38 12.358 -23.072 -41.974 1.00 30.35 H new ATOM 0 HG2 LYS A 38 13.237 -21.313 -40.847 1.00 15.15 H new ATOM 0 HG3 LYS A 38 11.828 -20.306 -41.112 1.00 15.15 H new ATOM 0 HD2 LYS A 38 10.997 -20.772 -39.063 1.00 52.25 H new ATOM 0 HD3 LYS A 38 11.172 -22.498 -39.307 1.00 52.25 H new ATOM 0 HE2 LYS A 38 13.687 -20.951 -38.815 1.00 23.33 H new ATOM 0 HE3 LYS A 38 12.587 -21.113 -37.460 1.00 23.33 H new ATOM 0 HZ1 LYS A 38 14.187 -22.913 -37.509 1.00 31.31 H new ATOM 0 HZ2 LYS A 38 12.621 -23.523 -37.755 1.00 31.31 H new ATOM 0 HZ3 LYS A 38 13.687 -23.366 -39.068 1.00 31.31 H new ATOM 593 N HIS A 39 9.583 -22.985 -44.544 1.00 23.03 N ATOM 594 CA HIS A 39 9.232 -24.010 -45.520 1.00 32.31 C ATOM 595 C HIS A 39 9.856 -23.704 -46.878 1.00 54.21 C ATOM 596 O HIS A 39 9.531 -22.696 -47.507 1.00 64.24 O ATOM 597 CB HIS A 39 7.713 -24.116 -45.656 1.00 14.25 C ATOM 598 CG HIS A 39 7.197 -25.518 -45.545 1.00 43.24 C ATOM 599 ND1 HIS A 39 7.523 -26.360 -44.503 1.00 12.51 N ATOM 600 CD2 HIS A 39 6.373 -26.224 -46.354 1.00 64.32 C ATOM 601 CE1 HIS A 39 6.923 -27.524 -44.676 1.00 50.31 C ATOM 602 NE2 HIS A 39 6.219 -27.468 -45.792 1.00 52.41 N ATOM 0 H HIS A 39 8.808 -22.381 -44.270 1.00 23.03 H new ATOM 0 HA HIS A 39 9.625 -24.963 -45.166 1.00 32.31 H new ATOM 0 HB2 HIS A 39 7.244 -23.503 -44.886 1.00 14.25 H new ATOM 0 HB3 HIS A 39 7.413 -23.703 -46.619 1.00 14.25 H new ATOM 0 HD2 HIS A 39 5.921 -25.875 -47.270 1.00 64.32 H new ATOM 0 HE1 HIS A 39 6.996 -28.376 -44.017 1.00 50.31 H new ATOM 0 HE2 HIS A 39 5.653 -28.225 -46.174 1.00 52.41 H new