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 -140:sc= -0.915 USER MOD Single : A 28 ASN : amide:sc= -0.335 X(o=-0.33,f=-0.079) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.042 F(o=-3.1!,f=-0.042) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc=-0.00344 X(o=-0.0034,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= -0.0675 K(o=-0.068,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 170 N VAL A 13 -5.707 -13.648 -10.743 1.00 20.31 N ATOM 171 CA VAL A 13 -4.988 -13.592 -12.010 1.00 51.01 C ATOM 172 C VAL A 13 -3.758 -14.492 -11.985 1.00 30.24 C ATOM 173 O VAL A 13 -3.335 -15.012 -13.017 1.00 2.51 O ATOM 174 CB VAL A 13 -4.551 -12.153 -12.344 1.00 21.31 C ATOM 175 CG1 VAL A 13 -4.063 -12.063 -13.782 1.00 21.33 C ATOM 176 CG2 VAL A 13 -5.693 -11.179 -12.098 1.00 32.20 C ATOM 0 HA VAL A 13 -5.675 -13.943 -12.779 1.00 51.01 H new ATOM 0 HB VAL A 13 -3.724 -11.881 -11.688 1.00 21.31 H new ATOM 0 HG11 VAL A 13 -3.759 -11.039 -14.000 1.00 21.33 H new ATOM 0 HG12 VAL A 13 -3.213 -12.731 -13.920 1.00 21.33 H new ATOM 0 HG13 VAL A 13 -4.867 -12.354 -14.458 1.00 21.33 H new ATOM 0 HG21 VAL A 13 -5.367 -10.167 -12.339 1.00 32.20 H new ATOM 0 HG22 VAL A 13 -6.541 -11.446 -12.728 1.00 32.20 H new ATOM 0 HG23 VAL A 13 -5.991 -11.224 -11.050 1.00 32.20 H new ATOM 186 N ALA A 14 -3.188 -14.673 -10.798 1.00 34.15 N ATOM 187 CA ALA A 14 -2.008 -15.513 -10.637 1.00 0.14 C ATOM 188 C ALA A 14 -2.321 -16.969 -10.965 1.00 51.31 C ATOM 189 O ALA A 14 -1.707 -17.561 -11.853 1.00 24.15 O ATOM 190 CB ALA A 14 -1.465 -15.394 -9.220 1.00 70.43 C ATOM 0 H ALA A 14 -3.525 -14.249 -9.934 1.00 34.15 H new ATOM 0 HA ALA A 14 -1.247 -15.166 -11.337 1.00 0.14 H new ATOM 0 HB1 ALA A 14 -0.584 -16.027 -9.114 1.00 70.43 H new ATOM 0 HB2 ALA A 14 -1.194 -14.357 -9.020 1.00 70.43 H new ATOM 0 HB3 ALA A 14 -2.228 -15.713 -8.510 1.00 70.43 H new ATOM 196 N TYR A 15 -3.279 -17.540 -10.244 1.00 54.00 N ATOM 197 CA TYR A 15 -3.672 -18.928 -10.457 1.00 24.00 C ATOM 198 C TYR A 15 -4.246 -19.123 -11.857 1.00 30.21 C ATOM 199 O TYR A 15 -4.127 -20.199 -12.444 1.00 14.40 O ATOM 200 CB TYR A 15 -4.699 -19.356 -9.408 1.00 30.32 C ATOM 201 CG TYR A 15 -4.465 -20.748 -8.864 1.00 12.40 C ATOM 202 CD1 TYR A 15 -3.578 -20.965 -7.817 1.00 34.14 C ATOM 203 CD2 TYR A 15 -5.130 -21.845 -9.398 1.00 1.51 C ATOM 204 CE1 TYR A 15 -3.361 -22.235 -7.317 1.00 1.43 C ATOM 205 CE2 TYR A 15 -4.920 -23.117 -8.903 1.00 62.24 C ATOM 206 CZ TYR A 15 -4.034 -23.307 -7.863 1.00 73.21 C ATOM 207 OH TYR A 15 -3.821 -24.574 -7.369 1.00 11.42 O ATOM 0 H TYR A 15 -3.798 -17.063 -9.507 1.00 54.00 H new ATOM 0 HA TYR A 15 -2.782 -19.550 -10.359 1.00 24.00 H new ATOM 0 HB2 TYR A 15 -4.681 -18.645 -8.582 1.00 30.32 H new ATOM 0 HB3 TYR A 15 -5.696 -19.309 -9.847 1.00 30.32 H new ATOM 0 HD1 TYR A 15 -3.049 -20.127 -7.387 1.00 34.14 H new ATOM 0 HD2 TYR A 15 -5.823 -21.700 -10.214 1.00 1.51 H new ATOM 0 HE1 TYR A 15 -2.668 -22.387 -6.503 1.00 1.43 H new ATOM 0 HE2 TYR A 15 -5.447 -23.959 -9.328 1.00 62.24 H new ATOM 0 HH TYR A 15 -4.373 -25.215 -7.863 1.00 11.42 H new ATOM 217 N TRP A 16 -4.868 -18.075 -12.385 1.00 62.40 N ATOM 218 CA TRP A 16 -5.461 -18.130 -13.717 1.00 3.05 C ATOM 219 C TRP A 16 -4.381 -18.127 -14.794 1.00 34.15 C ATOM 220 O TRP A 16 -4.316 -19.035 -15.623 1.00 1.51 O ATOM 221 CB TRP A 16 -6.409 -16.948 -13.924 1.00 3.30 C ATOM 222 CG TRP A 16 -7.832 -17.259 -13.573 1.00 31.02 C ATOM 223 CD1 TRP A 16 -8.321 -17.579 -12.338 1.00 44.32 C ATOM 224 CD2 TRP A 16 -8.950 -17.282 -14.467 1.00 70.00 C ATOM 225 NE1 TRP A 16 -9.675 -17.799 -12.411 1.00 61.20 N ATOM 226 CE2 TRP A 16 -10.085 -17.623 -13.706 1.00 14.51 C ATOM 227 CE3 TRP A 16 -9.103 -17.046 -15.836 1.00 21.22 C ATOM 228 CZ2 TRP A 16 -11.353 -17.733 -14.270 1.00 35.40 C ATOM 229 CZ3 TRP A 16 -10.362 -17.157 -16.394 1.00 51.13 C ATOM 230 CH2 TRP A 16 -11.474 -17.497 -15.612 1.00 71.25 C ATOM 0 H TRP A 16 -4.975 -17.178 -11.912 1.00 62.40 H new ATOM 0 HA TRP A 16 -6.026 -19.058 -13.799 1.00 3.05 H new ATOM 0 HB2 TRP A 16 -6.068 -16.108 -13.319 1.00 3.30 H new ATOM 0 HB3 TRP A 16 -6.360 -16.631 -14.966 1.00 3.30 H new ATOM 0 HD1 TRP A 16 -7.730 -17.649 -11.437 1.00 44.32 H new ATOM 0 HE1 TRP A 16 -10.277 -18.052 -11.628 1.00 61.20 H new ATOM 0 HE3 TRP A 16 -8.252 -16.782 -16.447 1.00 21.22 H new ATOM 0 HZ2 TRP A 16 -12.211 -17.995 -13.669 1.00 35.40 H new ATOM 0 HZ3 TRP A 16 -10.491 -16.979 -17.451 1.00 51.13 H new ATOM 0 HH2 TRP A 16 -12.445 -17.574 -16.078 1.00 71.25 H new ATOM 241 N VAL A 17 -3.536 -17.101 -14.775 1.00 60.55 N ATOM 242 CA VAL A 17 -2.458 -16.982 -15.750 1.00 53.22 C ATOM 243 C VAL A 17 -1.464 -18.129 -15.613 1.00 62.25 C ATOM 244 O VAL A 17 -0.949 -18.640 -16.607 1.00 43.11 O ATOM 245 CB VAL A 17 -1.708 -15.646 -15.596 1.00 50.52 C ATOM 246 CG1 VAL A 17 -0.554 -15.564 -16.584 1.00 22.25 C ATOM 247 CG2 VAL A 17 -2.662 -14.475 -15.781 1.00 20.11 C ATOM 0 H VAL A 17 -3.577 -16.341 -14.096 1.00 60.55 H new ATOM 0 HA VAL A 17 -2.918 -17.020 -16.737 1.00 53.22 H new ATOM 0 HB VAL A 17 -1.297 -15.595 -14.588 1.00 50.52 H new ATOM 0 HG11 VAL A 17 -0.036 -14.613 -16.460 1.00 22.25 H new ATOM 0 HG12 VAL A 17 0.142 -16.383 -16.400 1.00 22.25 H new ATOM 0 HG13 VAL A 17 -0.940 -15.637 -17.601 1.00 22.25 H new ATOM 0 HG21 VAL A 17 -2.115 -13.539 -15.669 1.00 20.11 H new ATOM 0 HG22 VAL A 17 -3.104 -14.520 -16.776 1.00 20.11 H new ATOM 0 HG23 VAL A 17 -3.451 -14.526 -15.031 1.00 20.11 H new ATOM 257 N GLY A 18 -1.198 -18.531 -14.374 1.00 12.40 N ATOM 258 CA GLY A 18 -0.266 -19.616 -14.129 1.00 51.33 C ATOM 259 C GLY A 18 -0.751 -20.935 -14.696 1.00 31.42 C ATOM 260 O GLY A 18 0.051 -21.798 -15.056 1.00 13.40 O ATOM 0 H GLY A 18 -1.612 -18.124 -13.535 1.00 12.40 H new ATOM 0 HA2 GLY A 18 0.700 -19.368 -14.569 1.00 51.33 H new ATOM 0 HA3 GLY A 18 -0.109 -19.721 -13.055 1.00 51.33 H new ATOM 264 N LYS A 19 -2.068 -21.096 -14.774 1.00 2.31 N ATOM 265 CA LYS A 19 -2.660 -22.320 -15.300 1.00 11.21 C ATOM 266 C LYS A 19 -2.566 -22.359 -16.822 1.00 34.31 C ATOM 267 O LYS A 19 -2.399 -23.424 -17.415 1.00 71.23 O ATOM 268 CB LYS A 19 -4.123 -22.430 -14.865 1.00 73.44 C ATOM 269 CG LYS A 19 -4.347 -23.410 -13.726 1.00 71.04 C ATOM 270 CD LYS A 19 -5.407 -24.440 -14.077 1.00 73.54 C ATOM 271 CE LYS A 19 -6.173 -24.895 -12.844 1.00 64.00 C ATOM 272 NZ LYS A 19 -5.739 -26.245 -12.389 1.00 12.04 N ATOM 0 H LYS A 19 -2.746 -20.393 -14.479 1.00 2.31 H new ATOM 0 HA LYS A 19 -2.103 -23.166 -14.898 1.00 11.21 H new ATOM 0 HB2 LYS A 19 -4.478 -21.445 -14.561 1.00 73.44 H new ATOM 0 HB3 LYS A 19 -4.726 -22.736 -15.720 1.00 73.44 H new ATOM 0 HG2 LYS A 19 -3.411 -23.916 -13.491 1.00 71.04 H new ATOM 0 HG3 LYS A 19 -4.649 -22.866 -12.831 1.00 71.04 H new ATOM 0 HD2 LYS A 19 -6.102 -24.016 -14.802 1.00 73.54 H new ATOM 0 HD3 LYS A 19 -4.936 -25.301 -14.552 1.00 73.54 H new ATOM 0 HE2 LYS A 19 -6.026 -24.175 -12.039 1.00 64.00 H new ATOM 0 HE3 LYS A 19 -7.240 -24.912 -13.065 1.00 64.00 H new ATOM 0 HZ1 LYS A 19 -6.284 -26.519 -11.547 1.00 12.04 H new ATOM 0 HZ2 LYS A 19 -5.903 -26.937 -13.148 1.00 12.04 H new ATOM 0 HZ3 LYS A 19 -4.726 -26.223 -12.154 1.00 12.04 H new ATOM 286 N ALA A 20 -2.674 -21.192 -17.447 1.00 40.53 N ATOM 287 CA ALA A 20 -2.598 -21.093 -18.900 1.00 3.15 C ATOM 288 C ALA A 20 -1.172 -21.320 -19.391 1.00 52.01 C ATOM 289 O ALA A 20 -0.916 -22.225 -20.187 1.00 5.24 O ATOM 290 CB ALA A 20 -3.109 -19.737 -19.364 1.00 25.01 C ATOM 0 H ALA A 20 -2.814 -20.301 -16.970 1.00 40.53 H new ATOM 0 HA ALA A 20 -3.230 -21.872 -19.327 1.00 3.15 H new ATOM 0 HB1 ALA A 20 -3.046 -19.677 -20.451 1.00 25.01 H new ATOM 0 HB2 ALA A 20 -4.146 -19.613 -19.053 1.00 25.01 H new ATOM 0 HB3 ALA A 20 -2.501 -18.948 -18.921 1.00 25.01 H new ATOM 296 N LEU A 21 -0.248 -20.493 -18.914 1.00 32.41 N ATOM 297 CA LEU A 21 1.153 -20.604 -19.306 1.00 13.34 C ATOM 298 C LEU A 21 1.679 -22.013 -19.055 1.00 31.33 C ATOM 299 O LEU A 21 2.602 -22.471 -19.727 1.00 21.03 O ATOM 300 CB LEU A 21 1.999 -19.587 -18.538 1.00 0.14 C ATOM 301 CG LEU A 21 1.946 -19.685 -17.013 1.00 23.14 C ATOM 302 CD1 LEU A 21 2.921 -20.740 -16.512 1.00 13.13 C ATOM 303 CD2 LEU A 21 2.248 -18.334 -16.380 1.00 63.34 C ATOM 0 H LEU A 21 -0.443 -19.739 -18.256 1.00 32.41 H new ATOM 0 HA LEU A 21 1.224 -20.395 -20.373 1.00 13.34 H new ATOM 0 HB2 LEU A 21 3.037 -19.696 -18.853 1.00 0.14 H new ATOM 0 HB3 LEU A 21 1.681 -18.586 -18.829 1.00 0.14 H new ATOM 0 HG LEU A 21 0.939 -19.983 -16.722 1.00 23.14 H new ATOM 0 HD11 LEU A 21 2.870 -20.796 -15.425 1.00 13.13 H new ATOM 0 HD12 LEU A 21 2.659 -21.709 -16.938 1.00 13.13 H new ATOM 0 HD13 LEU A 21 3.934 -20.472 -16.814 1.00 13.13 H new ATOM 0 HD21 LEU A 21 2.206 -18.423 -15.294 1.00 63.34 H new ATOM 0 HD22 LEU A 21 3.244 -18.007 -16.679 1.00 63.34 H new ATOM 0 HD23 LEU A 21 1.511 -17.603 -16.713 1.00 63.34 H new ATOM 355 N SER A 25 -0.341 -22.457 -23.235 1.00 75.53 N ATOM 356 CA SER A 25 -0.353 -21.079 -23.712 1.00 71.51 C ATOM 357 C SER A 25 0.989 -20.710 -24.337 1.00 53.41 C ATOM 358 O SER A 25 1.044 -20.171 -25.443 1.00 35.40 O ATOM 359 CB SER A 25 -0.674 -20.122 -22.563 1.00 32.44 C ATOM 360 OG SER A 25 -2.070 -19.905 -22.455 1.00 34.55 O ATOM 0 HA SER A 25 -1.126 -20.991 -24.475 1.00 71.51 H new ATOM 0 HB2 SER A 25 -0.293 -20.531 -21.627 1.00 32.44 H new ATOM 0 HB3 SER A 25 -0.166 -19.171 -22.725 1.00 32.44 H new ATOM 0 HG SER A 25 -2.240 -18.962 -22.251 1.00 34.55 H new ATOM 366 N ASP A 26 2.068 -21.002 -23.621 1.00 24.24 N ATOM 367 CA ASP A 26 3.411 -20.702 -24.104 1.00 1.01 C ATOM 368 C ASP A 26 3.629 -21.283 -25.498 1.00 5.54 C ATOM 369 O ASP A 26 3.937 -20.556 -26.443 1.00 23.31 O ATOM 370 CB ASP A 26 4.460 -21.255 -23.137 1.00 74.15 C ATOM 371 CG ASP A 26 4.581 -20.423 -21.876 1.00 53.22 C ATOM 372 OD1 ASP A 26 4.194 -19.236 -21.910 1.00 5.13 O ATOM 373 OD2 ASP A 26 5.062 -20.958 -20.856 1.00 25.04 O ATOM 0 H ASP A 26 2.040 -21.446 -22.703 1.00 24.24 H new ATOM 0 HA ASP A 26 3.517 -19.619 -24.161 1.00 1.01 H new ATOM 0 HB2 ASP A 26 4.199 -22.279 -22.869 1.00 74.15 H new ATOM 0 HB3 ASP A 26 5.427 -21.293 -23.638 1.00 74.15 H new ATOM 378 N VAL A 27 3.469 -22.597 -25.618 1.00 1.44 N ATOM 379 CA VAL A 27 3.649 -23.275 -26.896 1.00 35.24 C ATOM 380 C VAL A 27 2.836 -22.601 -27.995 1.00 12.51 C ATOM 381 O VAL A 27 3.240 -22.582 -29.157 1.00 35.22 O ATOM 382 CB VAL A 27 3.240 -24.757 -26.806 1.00 72.53 C ATOM 383 CG1 VAL A 27 3.512 -25.467 -28.124 1.00 55.21 C ATOM 384 CG2 VAL A 27 3.970 -25.443 -25.662 1.00 24.23 C ATOM 0 H VAL A 27 3.215 -23.213 -24.846 1.00 1.44 H new ATOM 0 HA VAL A 27 4.709 -23.212 -27.142 1.00 35.24 H new ATOM 0 HB VAL A 27 2.170 -24.809 -26.606 1.00 72.53 H new ATOM 0 HG11 VAL A 27 3.217 -26.513 -28.041 1.00 55.21 H new ATOM 0 HG12 VAL A 27 2.939 -24.990 -28.919 1.00 55.21 H new ATOM 0 HG13 VAL A 27 4.575 -25.407 -28.357 1.00 55.21 H new ATOM 0 HG21 VAL A 27 3.669 -26.489 -25.614 1.00 24.23 H new ATOM 0 HG22 VAL A 27 5.046 -25.382 -25.828 1.00 24.23 H new ATOM 0 HG23 VAL A 27 3.720 -24.950 -24.723 1.00 24.23 H new ATOM 394 N ASN A 28 1.688 -22.046 -27.619 1.00 32.20 N ATOM 395 CA ASN A 28 0.817 -21.370 -28.573 1.00 40.35 C ATOM 396 C ASN A 28 1.508 -20.145 -29.167 1.00 35.34 C ATOM 397 O ASN A 28 1.508 -19.949 -30.382 1.00 30.35 O ATOM 398 CB ASN A 28 -0.491 -20.954 -27.897 1.00 4.23 C ATOM 399 CG ASN A 28 -1.700 -21.634 -28.509 1.00 31.15 C ATOM 400 OD1 ASN A 28 -2.588 -22.103 -27.797 1.00 33.31 O ATOM 401 ND2 ASN A 28 -1.739 -21.691 -29.835 1.00 11.53 N ATOM 0 H ASN A 28 1.340 -22.051 -26.660 1.00 32.20 H new ATOM 0 HA ASN A 28 0.594 -22.067 -29.381 1.00 40.35 H new ATOM 0 HB2 ASN A 28 -0.441 -21.195 -26.835 1.00 4.23 H new ATOM 0 HB3 ASN A 28 -0.608 -19.873 -27.973 1.00 4.23 H new ATOM 0 HD21 ASN A 28 -2.528 -22.137 -30.303 1.00 11.53 H new ATOM 0 HD22 ASN A 28 -0.980 -21.289 -30.385 1.00 11.53 H new ATOM 408 N GLN A 29 2.094 -19.326 -28.300 1.00 44.12 N ATOM 409 CA GLN A 29 2.788 -18.121 -28.739 1.00 3.23 C ATOM 410 C GLN A 29 4.075 -18.472 -29.478 1.00 60.22 C ATOM 411 O GLN A 29 4.364 -17.918 -30.538 1.00 62.03 O ATOM 412 CB GLN A 29 3.103 -17.224 -27.541 1.00 4.35 C ATOM 413 CG GLN A 29 2.059 -16.147 -27.295 1.00 52.24 C ATOM 414 CD GLN A 29 0.998 -16.578 -26.302 1.00 72.23 C ATOM 415 OE1 GLN A 29 0.397 -17.737 -26.544 1.00 41.53 O flip ATOM 416 NE2 GLN A 29 0.721 -15.878 -25.328 1.00 75.30 N flip ATOM 0 H GLN A 29 2.102 -19.474 -27.291 1.00 44.12 H new ATOM 0 HA GLN A 29 2.132 -17.584 -29.424 1.00 3.23 H new ATOM 0 HB2 GLN A 29 3.192 -17.843 -26.648 1.00 4.35 H new ATOM 0 HB3 GLN A 29 4.072 -16.750 -27.698 1.00 4.35 H new ATOM 0 HG2 GLN A 29 2.551 -15.247 -26.927 1.00 52.24 H new ATOM 0 HG3 GLN A 29 1.582 -15.886 -28.240 1.00 52.24 H new ATOM 0 HE21 GLN A 29 1.208 -14.994 -25.180 1.00 75.30 H new ATOM 0 HE22 GLN A 29 0.005 -16.182 -24.669 1.00 75.30 H new ATOM 425 N ALA A 30 4.844 -19.396 -28.911 1.00 60.04 N ATOM 426 CA ALA A 30 6.099 -19.822 -29.518 1.00 21.32 C ATOM 427 C ALA A 30 5.854 -20.530 -30.846 1.00 44.13 C ATOM 428 O ALA A 30 6.746 -20.611 -31.691 1.00 3.12 O ATOM 429 CB ALA A 30 6.863 -20.731 -28.566 1.00 61.23 C ATOM 0 H ALA A 30 4.620 -19.864 -28.033 1.00 60.04 H new ATOM 0 HA ALA A 30 6.699 -18.934 -29.715 1.00 21.32 H new ATOM 0 HB1 ALA A 30 7.798 -21.042 -29.032 1.00 61.23 H new ATOM 0 HB2 ALA A 30 7.079 -20.192 -27.643 1.00 61.23 H new ATOM 0 HB3 ALA A 30 6.260 -21.611 -28.340 1.00 61.23 H new ATOM 435 N SER A 31 4.641 -21.042 -31.024 1.00 54.52 N ATOM 436 CA SER A 31 4.280 -21.747 -32.249 1.00 2.33 C ATOM 437 C SER A 31 4.112 -20.770 -33.409 1.00 3.03 C ATOM 438 O SER A 31 4.313 -21.128 -34.570 1.00 14.45 O ATOM 439 CB SER A 31 2.988 -22.540 -32.044 1.00 63.10 C ATOM 440 OG SER A 31 2.393 -22.875 -33.286 1.00 2.22 O ATOM 0 H SER A 31 3.891 -20.982 -30.335 1.00 54.52 H new ATOM 0 HA SER A 31 5.087 -22.438 -32.493 1.00 2.33 H new ATOM 0 HB2 SER A 31 3.201 -23.449 -31.482 1.00 63.10 H new ATOM 0 HB3 SER A 31 2.288 -21.954 -31.448 1.00 63.10 H new ATOM 0 HG SER A 31 1.570 -23.383 -33.128 1.00 2.22 H new ATOM 446 N ARG A 32 3.743 -19.535 -33.085 1.00 40.12 N ATOM 447 CA ARG A 32 3.546 -18.506 -34.099 1.00 65.03 C ATOM 448 C ARG A 32 4.883 -17.924 -34.549 1.00 42.31 C ATOM 449 O ARG A 32 5.095 -17.676 -35.737 1.00 23.24 O ATOM 450 CB ARG A 32 2.649 -17.392 -33.558 1.00 52.33 C ATOM 451 CG ARG A 32 2.576 -16.174 -34.465 1.00 1.00 C ATOM 452 CD ARG A 32 3.425 -15.031 -33.932 1.00 1.35 C ATOM 453 NE ARG A 32 2.613 -13.882 -33.541 1.00 12.23 N ATOM 454 CZ ARG A 32 3.100 -12.655 -33.388 1.00 73.24 C ATOM 455 NH1 ARG A 32 4.388 -12.420 -33.593 1.00 42.34 N ATOM 456 NH2 ARG A 32 2.297 -11.661 -33.031 1.00 32.13 N ATOM 0 H ARG A 32 3.574 -19.223 -32.129 1.00 40.12 H new ATOM 0 HA ARG A 32 3.062 -18.967 -34.960 1.00 65.03 H new ATOM 0 HB2 ARG A 32 1.643 -17.786 -33.411 1.00 52.33 H new ATOM 0 HB3 ARG A 32 3.017 -17.084 -32.579 1.00 52.33 H new ATOM 0 HG2 ARG A 32 2.914 -16.443 -35.466 1.00 1.00 H new ATOM 0 HG3 ARG A 32 1.540 -15.848 -34.555 1.00 1.00 H new ATOM 0 HD2 ARG A 32 4.001 -15.377 -33.074 1.00 1.35 H new ATOM 0 HD3 ARG A 32 4.142 -14.726 -34.694 1.00 1.35 H new ATOM 0 HE ARG A 32 1.617 -14.029 -33.376 1.00 12.23 H new ATOM 0 HH11 ARG A 32 5.008 -13.182 -33.869 1.00 42.34 H new ATOM 0 HH12 ARG A 32 4.760 -11.477 -33.475 1.00 42.34 H new ATOM 0 HH21 ARG A 32 1.305 -11.838 -32.874 1.00 32.13 H new ATOM 0 HH22 ARG A 32 2.672 -10.720 -32.914 1.00 32.13 H new ATOM 470 N ILE A 33 5.780 -17.707 -33.593 1.00 61.20 N ATOM 471 CA ILE A 33 7.096 -17.155 -33.891 1.00 54.22 C ATOM 472 C ILE A 33 7.941 -18.146 -34.683 1.00 44.04 C ATOM 473 O ILE A 33 8.842 -17.755 -35.425 1.00 73.20 O ATOM 474 CB ILE A 33 7.849 -16.768 -32.605 1.00 14.14 C ATOM 475 CG1 ILE A 33 7.032 -15.760 -31.793 1.00 41.14 C ATOM 476 CG2 ILE A 33 9.218 -16.198 -32.943 1.00 60.34 C ATOM 477 CD1 ILE A 33 7.543 -15.563 -30.383 1.00 63.43 C ATOM 0 H ILE A 33 5.619 -17.905 -32.605 1.00 61.20 H new ATOM 0 HA ILE A 33 6.934 -16.259 -34.490 1.00 54.22 H new ATOM 0 HB ILE A 33 7.990 -17.664 -32.001 1.00 14.14 H new ATOM 0 HG12 ILE A 33 7.037 -14.800 -32.310 1.00 41.14 H new ATOM 0 HG13 ILE A 33 5.995 -16.094 -31.752 1.00 41.14 H new ATOM 0 HG21 ILE A 33 9.737 -15.929 -32.023 1.00 60.34 H new ATOM 0 HG22 ILE A 33 9.800 -16.945 -33.483 1.00 60.34 H new ATOM 0 HG23 ILE A 33 9.099 -15.311 -33.565 1.00 60.34 H new ATOM 0 HD11 ILE A 33 6.916 -14.836 -29.867 1.00 63.43 H new ATOM 0 HD12 ILE A 33 7.512 -16.513 -29.849 1.00 63.43 H new ATOM 0 HD13 ILE A 33 8.570 -15.199 -30.416 1.00 63.43 H new ATOM 489 N ASN A 34 7.644 -19.431 -34.522 1.00 33.23 N ATOM 490 CA ASN A 34 8.376 -20.479 -35.223 1.00 20.40 C ATOM 491 C ASN A 34 8.054 -20.463 -36.714 1.00 63.43 C ATOM 492 O ASN A 34 8.951 -20.371 -37.552 1.00 64.02 O ATOM 493 CB ASN A 34 8.038 -21.849 -34.632 1.00 22.54 C ATOM 494 CG ASN A 34 9.243 -22.519 -34.000 1.00 31.54 C ATOM 495 OD1 ASN A 34 9.671 -23.589 -34.434 1.00 4.31 O ATOM 496 ND2 ASN A 34 9.795 -21.892 -32.968 1.00 3.21 N ATOM 0 H ASN A 34 6.901 -19.772 -33.912 1.00 33.23 H new ATOM 0 HA ASN A 34 9.442 -20.289 -35.097 1.00 20.40 H new ATOM 0 HB2 ASN A 34 7.254 -21.735 -33.883 1.00 22.54 H new ATOM 0 HB3 ASN A 34 7.638 -22.492 -35.416 1.00 22.54 H new ATOM 0 HD21 ASN A 34 10.607 -22.295 -32.501 1.00 3.21 H new ATOM 0 HD22 ASN A 34 9.407 -21.007 -32.642 1.00 3.21 H new ATOM 503 N ARG A 35 6.768 -20.553 -37.038 1.00 23.35 N ATOM 504 CA ARG A 35 6.328 -20.550 -38.427 1.00 51.33 C ATOM 505 C ARG A 35 6.617 -19.204 -39.086 1.00 24.10 C ATOM 506 O ARG A 35 6.796 -19.121 -40.301 1.00 40.13 O ATOM 507 CB ARG A 35 4.832 -20.859 -38.511 1.00 61.43 C ATOM 508 CG ARG A 35 3.946 -19.711 -38.057 1.00 70.10 C ATOM 509 CD ARG A 35 2.472 -20.055 -38.200 1.00 14.03 C ATOM 510 NE ARG A 35 1.664 -18.881 -38.520 1.00 2.10 N ATOM 511 CZ ARG A 35 1.707 -18.257 -39.692 1.00 31.11 C ATOM 512 NH1 ARG A 35 2.513 -18.693 -40.650 1.00 22.22 N ATOM 513 NH2 ARG A 35 0.941 -17.195 -39.908 1.00 5.12 N ATOM 0 H ARG A 35 6.013 -20.629 -36.357 1.00 23.35 H new ATOM 0 HA ARG A 35 6.883 -21.323 -38.959 1.00 51.33 H new ATOM 0 HB2 ARG A 35 4.580 -21.116 -39.540 1.00 61.43 H new ATOM 0 HB3 ARG A 35 4.616 -21.736 -37.901 1.00 61.43 H new ATOM 0 HG2 ARG A 35 4.165 -19.470 -37.017 1.00 70.10 H new ATOM 0 HG3 ARG A 35 4.172 -18.821 -38.645 1.00 70.10 H new ATOM 0 HD2 ARG A 35 2.349 -20.804 -38.982 1.00 14.03 H new ATOM 0 HD3 ARG A 35 2.112 -20.501 -37.273 1.00 14.03 H new ATOM 0 HE ARG A 35 1.032 -18.521 -37.805 1.00 2.10 H new ATOM 0 HH11 ARG A 35 3.102 -19.510 -40.488 1.00 22.22 H new ATOM 0 HH12 ARG A 35 2.544 -18.212 -41.549 1.00 22.22 H new ATOM 0 HH21 ARG A 35 0.319 -16.857 -39.174 1.00 5.12 H new ATOM 0 HH22 ARG A 35 0.975 -16.716 -40.808 1.00 5.12 H new ATOM 527 N LYS A 36 6.662 -18.152 -38.276 1.00 30.14 N ATOM 528 CA LYS A 36 6.930 -16.810 -38.778 1.00 4.33 C ATOM 529 C LYS A 36 8.391 -16.667 -39.195 1.00 14.33 C ATOM 530 O LYS A 36 8.716 -15.897 -40.099 1.00 25.20 O ATOM 531 CB LYS A 36 6.589 -15.766 -37.712 1.00 32.45 C ATOM 532 CG LYS A 36 6.483 -14.352 -38.256 1.00 73.51 C ATOM 533 CD LYS A 36 6.671 -13.317 -37.160 1.00 34.10 C ATOM 534 CE LYS A 36 6.858 -11.922 -37.737 1.00 22.41 C ATOM 535 NZ LYS A 36 8.202 -11.365 -37.416 1.00 75.51 N ATOM 0 H LYS A 36 6.516 -18.203 -37.268 1.00 30.14 H new ATOM 0 HA LYS A 36 6.302 -16.645 -39.653 1.00 4.33 H new ATOM 0 HB2 LYS A 36 5.644 -16.036 -37.240 1.00 32.45 H new ATOM 0 HB3 LYS A 36 7.352 -15.791 -36.934 1.00 32.45 H new ATOM 0 HG2 LYS A 36 7.234 -14.202 -39.032 1.00 73.51 H new ATOM 0 HG3 LYS A 36 5.509 -14.214 -38.725 1.00 73.51 H new ATOM 0 HD2 LYS A 36 5.805 -13.325 -36.498 1.00 34.10 H new ATOM 0 HD3 LYS A 36 7.538 -13.581 -36.554 1.00 34.10 H new ATOM 0 HE2 LYS A 36 6.728 -11.956 -38.819 1.00 22.41 H new ATOM 0 HE3 LYS A 36 6.087 -11.260 -37.344 1.00 22.41 H new ATOM 0 HZ1 LYS A 36 8.291 -10.414 -37.826 1.00 75.51 H new ATOM 0 HZ2 LYS A 36 8.317 -11.309 -36.384 1.00 75.51 H new ATOM 0 HZ3 LYS A 36 8.938 -11.983 -37.813 1.00 75.51 H new ATOM 549 N LYS A 37 9.267 -17.414 -38.531 1.00 55.51 N ATOM 550 CA LYS A 37 10.692 -17.373 -38.834 1.00 42.31 C ATOM 551 C LYS A 37 10.997 -18.132 -40.121 1.00 71.42 C ATOM 552 O LYS A 37 11.589 -17.585 -41.052 1.00 74.51 O ATOM 553 CB LYS A 37 11.498 -17.966 -37.676 1.00 72.11 C ATOM 554 CG LYS A 37 13.000 -17.930 -37.899 1.00 11.33 C ATOM 555 CD LYS A 37 13.754 -18.506 -36.712 1.00 14.44 C ATOM 556 CE LYS A 37 14.454 -17.416 -35.914 1.00 53.10 C ATOM 557 NZ LYS A 37 15.777 -17.867 -35.401 1.00 60.15 N ATOM 0 H LYS A 37 9.014 -18.055 -37.779 1.00 55.51 H new ATOM 0 HA LYS A 37 10.979 -16.330 -38.972 1.00 42.31 H new ATOM 0 HB2 LYS A 37 11.262 -17.420 -36.763 1.00 72.11 H new ATOM 0 HB3 LYS A 37 11.187 -18.999 -37.519 1.00 72.11 H new ATOM 0 HG2 LYS A 37 13.249 -18.494 -38.798 1.00 11.33 H new ATOM 0 HG3 LYS A 37 13.319 -16.902 -38.070 1.00 11.33 H new ATOM 0 HD2 LYS A 37 13.061 -19.044 -36.065 1.00 14.44 H new ATOM 0 HD3 LYS A 37 14.489 -19.230 -37.063 1.00 14.44 H new ATOM 0 HE2 LYS A 37 14.589 -16.536 -36.542 1.00 53.10 H new ATOM 0 HE3 LYS A 37 13.823 -17.116 -35.077 1.00 53.10 H new ATOM 0 HZ1 LYS A 37 16.222 -17.096 -34.863 1.00 60.15 H new ATOM 0 HZ2 LYS A 37 15.646 -18.692 -34.781 1.00 60.15 H new ATOM 0 HZ3 LYS A 37 16.388 -18.129 -36.200 1.00 60.15 H new ATOM 571 N LYS A 38 10.588 -19.396 -40.168 1.00 40.20 N ATOM 572 CA LYS A 38 10.814 -20.231 -41.342 1.00 3.32 C ATOM 573 C LYS A 38 9.802 -19.914 -42.438 1.00 31.31 C ATOM 574 O LYS A 38 9.832 -20.510 -43.515 1.00 75.41 O ATOM 575 CB LYS A 38 10.727 -21.711 -40.964 1.00 63.34 C ATOM 576 CG LYS A 38 9.311 -22.187 -40.690 1.00 2.21 C ATOM 577 CD LYS A 38 9.294 -23.361 -39.726 1.00 63.42 C ATOM 578 CE LYS A 38 9.185 -24.687 -40.465 1.00 3.34 C ATOM 579 NZ LYS A 38 9.220 -25.846 -39.531 1.00 30.31 N ATOM 0 H LYS A 38 10.098 -19.865 -39.406 1.00 40.20 H new ATOM 0 HA LYS A 38 11.813 -20.018 -41.723 1.00 3.32 H new ATOM 0 HB2 LYS A 38 11.153 -22.309 -41.770 1.00 63.34 H new ATOM 0 HB3 LYS A 38 11.338 -21.888 -40.079 1.00 63.34 H new ATOM 0 HG2 LYS A 38 8.724 -21.367 -40.276 1.00 2.21 H new ATOM 0 HG3 LYS A 38 8.836 -22.478 -41.627 1.00 2.21 H new ATOM 0 HD2 LYS A 38 10.203 -23.352 -39.124 1.00 63.42 H new ATOM 0 HD3 LYS A 38 8.455 -23.256 -39.038 1.00 63.42 H new ATOM 0 HE2 LYS A 38 8.257 -24.709 -41.037 1.00 3.34 H new ATOM 0 HE3 LYS A 38 10.003 -24.772 -41.181 1.00 3.34 H new ATOM 0 HZ1 LYS A 38 9.143 -26.731 -40.072 1.00 30.31 H new ATOM 0 HZ2 LYS A 38 10.116 -25.840 -39.003 1.00 30.31 H new ATOM 0 HZ3 LYS A 38 8.425 -25.778 -38.864 1.00 30.31 H new ATOM 593 N HIS A 39 8.908 -18.972 -42.157 1.00 54.22 N ATOM 594 CA HIS A 39 7.887 -18.575 -43.121 1.00 1.22 C ATOM 595 C HIS A 39 7.099 -19.787 -43.608 1.00 61.01 C ATOM 596 O HIS A 39 6.011 -20.073 -43.109 1.00 35.25 O ATOM 597 CB HIS A 39 8.529 -17.858 -44.309 1.00 0.00 C ATOM 598 CG HIS A 39 7.544 -17.429 -45.353 1.00 4.01 C ATOM 599 ND1 HIS A 39 7.096 -18.265 -46.353 1.00 75.40 N ATOM 600 CD2 HIS A 39 6.920 -16.244 -45.547 1.00 44.34 C ATOM 601 CE1 HIS A 39 6.239 -17.613 -47.119 1.00 4.34 C ATOM 602 NE2 HIS A 39 6.115 -16.384 -46.651 1.00 1.32 N ATOM 0 H HIS A 39 8.869 -18.469 -41.270 1.00 54.22 H new ATOM 0 HA HIS A 39 7.198 -17.892 -42.623 1.00 1.22 H new ATOM 0 HB2 HIS A 39 9.067 -16.982 -43.947 1.00 0.00 H new ATOM 0 HB3 HIS A 39 9.266 -18.518 -44.766 1.00 0.00 H new ATOM 0 HD2 HIS A 39 7.034 -15.354 -44.946 1.00 44.34 H new ATOM 0 HE1 HIS A 39 5.727 -18.016 -47.980 1.00 4.34 H new ATOM 0 HE2 HIS A 39 5.518 -15.657 -47.045 1.00 1.32 H new