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 Set 1.1: A 34 ASN : amide:sc= 0.318 K(o=0.66,f=-0.061) USER MOD Set 1.2: A 38 LYS NZ :NH3+ 150:sc= 0.342 (180deg=0) 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 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.269 X(o=-0.27,f=-0.11) USER MOD Single : A 29 GLN : amide:sc= -1.22 K(o=-1.2,f=-0.11) USER MOD Single : A 31 SER OG : rot 73:sc= 0.358 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 39 HIS : no HD1:sc= -0.0169 X(o=-0.017,f=0) USER MOD ----------------------------------------------------------------- ATOM 170 N VAL A 13 1.443 -14.867 -8.773 1.00 24.41 N ATOM 171 CA VAL A 13 0.880 -13.862 -9.666 1.00 14.14 C ATOM 172 C VAL A 13 1.503 -13.948 -11.054 1.00 61.32 C ATOM 173 O VAL A 13 0.818 -13.790 -12.064 1.00 42.22 O ATOM 174 CB VAL A 13 1.085 -12.440 -9.110 1.00 72.03 C ATOM 175 CG1 VAL A 13 0.241 -12.227 -7.862 1.00 64.14 C ATOM 176 CG2 VAL A 13 2.557 -12.190 -8.818 1.00 55.22 C ATOM 0 HA VAL A 13 -0.188 -14.066 -9.738 1.00 14.14 H new ATOM 0 HB VAL A 13 0.761 -11.723 -9.864 1.00 72.03 H new ATOM 0 HG11 VAL A 13 0.399 -11.217 -7.484 1.00 64.14 H new ATOM 0 HG12 VAL A 13 -0.812 -12.362 -8.108 1.00 64.14 H new ATOM 0 HG13 VAL A 13 0.531 -12.950 -7.099 1.00 64.14 H new ATOM 0 HG21 VAL A 13 2.684 -11.181 -8.426 1.00 55.22 H new ATOM 0 HG22 VAL A 13 2.910 -12.912 -8.082 1.00 55.22 H new ATOM 0 HG23 VAL A 13 3.134 -12.297 -9.737 1.00 55.22 H new ATOM 186 N ALA A 14 2.807 -14.201 -11.097 1.00 21.25 N ATOM 187 CA ALA A 14 3.523 -14.311 -12.361 1.00 62.43 C ATOM 188 C ALA A 14 3.025 -15.503 -13.172 1.00 51.33 C ATOM 189 O ALA A 14 2.629 -15.357 -14.329 1.00 14.41 O ATOM 190 CB ALA A 14 5.020 -14.429 -12.112 1.00 54.21 C ATOM 0 H ALA A 14 3.389 -14.334 -10.270 1.00 21.25 H new ATOM 0 HA ALA A 14 3.332 -13.406 -12.938 1.00 62.43 H new ATOM 0 HB1 ALA A 14 5.542 -14.510 -13.065 1.00 54.21 H new ATOM 0 HB2 ALA A 14 5.371 -13.545 -11.580 1.00 54.21 H new ATOM 0 HB3 ALA A 14 5.220 -15.317 -11.512 1.00 54.21 H new ATOM 196 N TYR A 15 3.048 -16.681 -12.559 1.00 42.13 N ATOM 197 CA TYR A 15 2.602 -17.898 -13.226 1.00 34.31 C ATOM 198 C TYR A 15 1.112 -17.827 -13.550 1.00 24.23 C ATOM 199 O TYR A 15 0.638 -18.471 -14.486 1.00 1.33 O ATOM 200 CB TYR A 15 2.887 -19.119 -12.349 1.00 55.21 C ATOM 201 CG TYR A 15 2.577 -20.435 -13.025 1.00 34.43 C ATOM 202 CD1 TYR A 15 3.204 -20.794 -14.211 1.00 61.25 C ATOM 203 CD2 TYR A 15 1.656 -21.320 -12.477 1.00 72.23 C ATOM 204 CE1 TYR A 15 2.924 -21.996 -14.833 1.00 13.21 C ATOM 205 CE2 TYR A 15 1.370 -22.524 -13.091 1.00 23.41 C ATOM 206 CZ TYR A 15 2.007 -22.858 -14.269 1.00 14.45 C ATOM 207 OH TYR A 15 1.724 -24.056 -14.884 1.00 11.44 O ATOM 0 H TYR A 15 3.371 -16.819 -11.601 1.00 42.13 H new ATOM 0 HA TYR A 15 3.155 -17.993 -14.161 1.00 34.31 H new ATOM 0 HB2 TYR A 15 3.937 -19.109 -12.057 1.00 55.21 H new ATOM 0 HB3 TYR A 15 2.300 -19.043 -11.433 1.00 55.21 H new ATOM 0 HD1 TYR A 15 3.923 -20.122 -14.655 1.00 61.25 H new ATOM 0 HD2 TYR A 15 1.155 -21.062 -11.555 1.00 72.23 H new ATOM 0 HE1 TYR A 15 3.420 -22.259 -15.755 1.00 13.21 H new ATOM 0 HE2 TYR A 15 0.652 -23.200 -12.652 1.00 23.41 H new ATOM 0 HH TYR A 15 1.058 -24.545 -14.357 1.00 11.44 H new ATOM 217 N TRP A 16 0.381 -17.040 -12.769 1.00 43.00 N ATOM 218 CA TRP A 16 -1.055 -16.883 -12.972 1.00 65.20 C ATOM 219 C TRP A 16 -1.340 -15.982 -14.168 1.00 60.13 C ATOM 220 O TRP A 16 -2.002 -16.391 -15.122 1.00 72.21 O ATOM 221 CB TRP A 16 -1.708 -16.306 -11.715 1.00 40.34 C ATOM 222 CG TRP A 16 -3.206 -16.328 -11.761 1.00 41.22 C ATOM 223 CD1 TRP A 16 -4.009 -15.646 -12.630 1.00 74.43 C ATOM 224 CD2 TRP A 16 -4.079 -17.067 -10.900 1.00 3.21 C ATOM 225 NE1 TRP A 16 -5.329 -15.917 -12.361 1.00 74.51 N ATOM 226 CE2 TRP A 16 -5.399 -16.787 -11.305 1.00 4.22 C ATOM 227 CE3 TRP A 16 -3.874 -17.939 -9.828 1.00 30.42 C ATOM 228 CZ2 TRP A 16 -6.505 -17.348 -10.673 1.00 54.23 C ATOM 229 CZ3 TRP A 16 -4.974 -18.495 -9.202 1.00 24.11 C ATOM 230 CH2 TRP A 16 -6.276 -18.198 -9.626 1.00 64.53 C ATOM 0 H TRP A 16 0.758 -16.501 -11.990 1.00 43.00 H new ATOM 0 HA TRP A 16 -1.479 -17.867 -13.174 1.00 65.20 H new ATOM 0 HB2 TRP A 16 -1.370 -16.871 -10.846 1.00 40.34 H new ATOM 0 HB3 TRP A 16 -1.371 -15.279 -11.578 1.00 40.34 H new ATOM 0 HD1 TRP A 16 -3.658 -14.990 -13.413 1.00 74.43 H new ATOM 0 HE1 TRP A 16 -6.128 -15.533 -12.866 1.00 74.51 H new ATOM 0 HE3 TRP A 16 -2.874 -18.175 -9.494 1.00 30.42 H new ATOM 0 HZ2 TRP A 16 -7.509 -17.120 -10.998 1.00 54.23 H new ATOM 0 HZ3 TRP A 16 -4.827 -19.170 -8.372 1.00 24.11 H new ATOM 0 HH2 TRP A 16 -7.115 -18.649 -9.116 1.00 64.53 H new ATOM 241 N VAL A 17 -0.836 -14.753 -14.112 1.00 31.31 N ATOM 242 CA VAL A 17 -1.036 -13.795 -15.192 1.00 52.41 C ATOM 243 C VAL A 17 -0.599 -14.377 -16.531 1.00 44.45 C ATOM 244 O VAL A 17 -1.338 -14.326 -17.514 1.00 3.44 O ATOM 245 CB VAL A 17 -0.261 -12.489 -14.934 1.00 50.24 C ATOM 246 CG1 VAL A 17 -0.457 -11.515 -16.086 1.00 53.12 C ATOM 247 CG2 VAL A 17 -0.694 -11.864 -13.617 1.00 13.30 C ATOM 0 H VAL A 17 -0.286 -14.398 -13.330 1.00 31.31 H new ATOM 0 HA VAL A 17 -2.103 -13.575 -15.226 1.00 52.41 H new ATOM 0 HB VAL A 17 0.801 -12.725 -14.866 1.00 50.24 H new ATOM 0 HG11 VAL A 17 0.098 -10.598 -15.886 1.00 53.12 H new ATOM 0 HG12 VAL A 17 -0.093 -11.965 -17.009 1.00 53.12 H new ATOM 0 HG13 VAL A 17 -1.517 -11.282 -16.189 1.00 53.12 H new ATOM 0 HG21 VAL A 17 -0.136 -10.942 -13.451 1.00 13.30 H new ATOM 0 HG22 VAL A 17 -1.760 -11.641 -13.653 1.00 13.30 H new ATOM 0 HG23 VAL A 17 -0.496 -12.560 -12.802 1.00 13.30 H new ATOM 257 N GLY A 18 0.610 -14.931 -16.563 1.00 54.15 N ATOM 258 CA GLY A 18 1.125 -15.516 -17.788 1.00 4.55 C ATOM 259 C GLY A 18 0.298 -16.694 -18.260 1.00 61.35 C ATOM 260 O GLY A 18 0.198 -16.951 -19.460 1.00 54.25 O ATOM 0 H GLY A 18 1.241 -14.985 -15.764 1.00 54.15 H new ATOM 0 HA2 GLY A 18 1.147 -14.756 -18.569 1.00 4.55 H new ATOM 0 HA3 GLY A 18 2.154 -15.839 -17.628 1.00 4.55 H new ATOM 264 N LYS A 19 -0.295 -17.416 -17.316 1.00 15.45 N ATOM 265 CA LYS A 19 -1.118 -18.575 -17.641 1.00 13.35 C ATOM 266 C LYS A 19 -2.483 -18.143 -18.168 1.00 43.41 C ATOM 267 O LYS A 19 -3.023 -18.752 -19.091 1.00 0.31 O ATOM 268 CB LYS A 19 -1.295 -19.463 -16.407 1.00 4.22 C ATOM 269 CG LYS A 19 -2.279 -20.601 -16.612 1.00 54.33 C ATOM 270 CD LYS A 19 -2.489 -21.394 -15.334 1.00 34.25 C ATOM 271 CE LYS A 19 -3.964 -21.494 -14.975 1.00 12.50 C ATOM 272 NZ LYS A 19 -4.252 -22.691 -14.139 1.00 32.45 N ATOM 0 H LYS A 19 -0.221 -17.219 -16.318 1.00 15.45 H new ATOM 0 HA LYS A 19 -0.610 -19.143 -18.420 1.00 13.35 H new ATOM 0 HB2 LYS A 19 -0.327 -19.877 -16.126 1.00 4.22 H new ATOM 0 HB3 LYS A 19 -1.633 -18.848 -15.573 1.00 4.22 H new ATOM 0 HG2 LYS A 19 -3.233 -20.201 -16.954 1.00 54.33 H new ATOM 0 HG3 LYS A 19 -1.912 -21.263 -17.396 1.00 54.33 H new ATOM 0 HD2 LYS A 19 -2.074 -22.395 -15.453 1.00 34.25 H new ATOM 0 HD3 LYS A 19 -1.946 -20.919 -14.517 1.00 34.25 H new ATOM 0 HE2 LYS A 19 -4.269 -20.595 -14.439 1.00 12.50 H new ATOM 0 HE3 LYS A 19 -4.558 -21.538 -15.888 1.00 12.50 H new ATOM 0 HZ1 LYS A 19 -5.267 -22.723 -13.916 1.00 32.45 H new ATOM 0 HZ2 LYS A 19 -3.985 -23.551 -14.660 1.00 32.45 H new ATOM 0 HZ3 LYS A 19 -3.705 -22.637 -13.256 1.00 32.45 H new ATOM 286 N ALA A 20 -3.033 -17.087 -17.577 1.00 75.32 N ATOM 287 CA ALA A 20 -4.333 -16.572 -17.990 1.00 62.04 C ATOM 288 C ALA A 20 -4.244 -15.882 -19.347 1.00 64.24 C ATOM 289 O ALA A 20 -4.999 -16.199 -20.267 1.00 62.35 O ATOM 290 CB ALA A 20 -4.877 -15.612 -16.943 1.00 74.10 C ATOM 0 H ALA A 20 -2.599 -16.572 -16.811 1.00 75.32 H new ATOM 0 HA ALA A 20 -5.017 -17.415 -18.084 1.00 62.04 H new ATOM 0 HB1 ALA A 20 -5.848 -15.235 -17.264 1.00 74.10 H new ATOM 0 HB2 ALA A 20 -4.987 -16.134 -15.993 1.00 74.10 H new ATOM 0 HB3 ALA A 20 -4.186 -14.778 -16.821 1.00 74.10 H new ATOM 296 N LEU A 21 -3.317 -14.937 -19.466 1.00 33.43 N ATOM 297 CA LEU A 21 -3.130 -14.201 -20.711 1.00 63.52 C ATOM 298 C LEU A 21 -2.565 -15.109 -21.800 1.00 12.51 C ATOM 299 O LEU A 21 -2.773 -14.872 -22.989 1.00 54.10 O ATOM 300 CB LEU A 21 -2.195 -13.011 -20.488 1.00 21.44 C ATOM 301 CG LEU A 21 -0.699 -13.326 -20.475 1.00 23.42 C ATOM 302 CD1 LEU A 21 -0.115 -13.201 -21.873 1.00 42.04 C ATOM 303 CD2 LEU A 21 0.031 -12.408 -19.506 1.00 4.22 C ATOM 0 H LEU A 21 -2.683 -14.663 -18.715 1.00 33.43 H new ATOM 0 HA LEU A 21 -4.103 -13.834 -21.037 1.00 63.52 H new ATOM 0 HB2 LEU A 21 -2.384 -12.275 -21.269 1.00 21.44 H new ATOM 0 HB3 LEU A 21 -2.456 -12.543 -19.539 1.00 21.44 H new ATOM 0 HG LEU A 21 -0.567 -14.355 -20.139 1.00 23.42 H new ATOM 0 HD11 LEU A 21 0.951 -13.429 -21.844 1.00 42.04 H new ATOM 0 HD12 LEU A 21 -0.618 -13.900 -22.541 1.00 42.04 H new ATOM 0 HD13 LEU A 21 -0.259 -12.184 -22.238 1.00 42.04 H new ATOM 0 HD21 LEU A 21 1.095 -12.647 -19.510 1.00 4.22 H new ATOM 0 HD22 LEU A 21 -0.109 -11.371 -19.811 1.00 4.22 H new ATOM 0 HD23 LEU A 21 -0.368 -12.548 -18.501 1.00 4.22 H new ATOM 355 N SER A 25 -4.693 -17.837 -27.980 1.00 70.23 N ATOM 356 CA SER A 25 -4.403 -16.716 -28.867 1.00 21.51 C ATOM 357 C SER A 25 -2.900 -16.574 -29.089 1.00 32.22 C ATOM 358 O SER A 25 -2.403 -16.782 -30.196 1.00 4.33 O ATOM 359 CB SER A 25 -4.969 -15.419 -28.286 1.00 31.31 C ATOM 360 OG SER A 25 -5.215 -14.468 -29.307 1.00 2.21 O ATOM 0 HA SER A 25 -4.878 -16.913 -29.828 1.00 21.51 H new ATOM 0 HB2 SER A 25 -5.895 -15.630 -27.751 1.00 31.31 H new ATOM 0 HB3 SER A 25 -4.268 -15.006 -27.561 1.00 31.31 H new ATOM 0 HG SER A 25 -5.578 -13.649 -28.910 1.00 2.21 H new ATOM 366 N ASP A 26 -2.183 -16.219 -28.028 1.00 51.05 N ATOM 367 CA ASP A 26 -0.737 -16.049 -28.105 1.00 63.55 C ATOM 368 C ASP A 26 -0.077 -17.280 -28.720 1.00 33.30 C ATOM 369 O ASP A 26 0.810 -17.165 -29.566 1.00 30.25 O ATOM 370 CB ASP A 26 -0.158 -15.786 -26.714 1.00 61.44 C ATOM 371 CG ASP A 26 -0.958 -14.758 -25.939 1.00 73.42 C ATOM 372 OD1 ASP A 26 -2.074 -15.092 -25.488 1.00 32.00 O ATOM 373 OD2 ASP A 26 -0.469 -13.621 -25.783 1.00 5.41 O ATOM 0 H ASP A 26 -2.580 -16.044 -27.105 1.00 51.05 H new ATOM 0 HA ASP A 26 -0.530 -15.191 -28.744 1.00 63.55 H new ATOM 0 HB2 ASP A 26 -0.131 -16.720 -26.152 1.00 61.44 H new ATOM 0 HB3 ASP A 26 0.872 -15.443 -26.811 1.00 61.44 H new ATOM 378 N VAL A 27 -0.516 -18.458 -28.288 1.00 74.32 N ATOM 379 CA VAL A 27 0.031 -19.711 -28.796 1.00 11.14 C ATOM 380 C VAL A 27 -0.306 -19.900 -30.270 1.00 61.34 C ATOM 381 O VAL A 27 0.468 -20.490 -31.023 1.00 73.22 O ATOM 382 CB VAL A 27 -0.500 -20.918 -28.000 1.00 24.31 C ATOM 383 CG1 VAL A 27 0.157 -22.204 -28.480 1.00 34.04 C ATOM 384 CG2 VAL A 27 -0.270 -20.716 -26.510 1.00 23.42 C ATOM 0 H VAL A 27 -1.249 -18.571 -27.588 1.00 74.32 H new ATOM 0 HA VAL A 27 1.113 -19.655 -28.678 1.00 11.14 H new ATOM 0 HB VAL A 27 -1.573 -21.001 -28.170 1.00 24.31 H new ATOM 0 HG11 VAL A 27 -0.230 -23.046 -27.907 1.00 34.04 H new ATOM 0 HG12 VAL A 27 -0.064 -22.353 -29.537 1.00 34.04 H new ATOM 0 HG13 VAL A 27 1.236 -22.135 -28.341 1.00 34.04 H new ATOM 0 HG21 VAL A 27 -0.651 -21.578 -25.963 1.00 23.42 H new ATOM 0 HG22 VAL A 27 0.797 -20.607 -26.318 1.00 23.42 H new ATOM 0 HG23 VAL A 27 -0.791 -19.817 -26.180 1.00 23.42 H new ATOM 394 N ASN A 28 -1.466 -19.395 -30.676 1.00 73.13 N ATOM 395 CA ASN A 28 -1.906 -19.509 -32.062 1.00 53.41 C ATOM 396 C ASN A 28 -0.895 -18.868 -33.008 1.00 73.11 C ATOM 397 O ASN A 28 -0.510 -19.463 -34.014 1.00 45.42 O ATOM 398 CB ASN A 28 -3.276 -18.850 -32.240 1.00 30.33 C ATOM 399 CG ASN A 28 -4.343 -19.841 -32.665 1.00 43.42 C ATOM 400 OD1 ASN A 28 -5.458 -19.830 -32.144 1.00 73.25 O ATOM 401 ND2 ASN A 28 -4.004 -20.703 -33.616 1.00 44.04 N ATOM 0 H ASN A 28 -2.118 -18.903 -30.065 1.00 73.13 H new ATOM 0 HA ASN A 28 -1.985 -20.568 -32.306 1.00 53.41 H new ATOM 0 HB2 ASN A 28 -3.574 -18.379 -31.303 1.00 30.33 H new ATOM 0 HB3 ASN A 28 -3.201 -18.058 -32.986 1.00 30.33 H new ATOM 0 HD21 ASN A 28 -4.680 -21.393 -33.943 1.00 44.04 H new ATOM 0 HD22 ASN A 28 -3.068 -20.675 -34.019 1.00 44.04 H new ATOM 408 N GLN A 29 -0.471 -17.653 -32.677 1.00 4.00 N ATOM 409 CA GLN A 29 0.496 -16.932 -33.497 1.00 74.03 C ATOM 410 C GLN A 29 1.867 -17.597 -33.434 1.00 73.05 C ATOM 411 O GLN A 29 2.506 -17.821 -34.462 1.00 4.44 O ATOM 412 CB GLN A 29 0.600 -15.476 -33.039 1.00 21.41 C ATOM 413 CG GLN A 29 -0.324 -14.533 -33.793 1.00 23.43 C ATOM 414 CD GLN A 29 -1.777 -14.958 -33.719 1.00 52.14 C ATOM 415 OE1 GLN A 29 -2.494 -14.935 -34.720 1.00 41.34 O ATOM 416 NE2 GLN A 29 -2.221 -15.349 -32.531 1.00 23.25 N ATOM 0 H GLN A 29 -0.781 -17.147 -31.847 1.00 4.00 H new ATOM 0 HA GLN A 29 0.148 -16.956 -34.530 1.00 74.03 H new ATOM 0 HB2 GLN A 29 0.371 -15.421 -31.975 1.00 21.41 H new ATOM 0 HB3 GLN A 29 1.629 -15.138 -33.162 1.00 21.41 H new ATOM 0 HG2 GLN A 29 -0.222 -13.527 -33.385 1.00 23.43 H new ATOM 0 HG3 GLN A 29 -0.016 -14.486 -34.837 1.00 23.43 H new ATOM 0 HE21 GLN A 29 -1.593 -15.353 -31.728 1.00 23.25 H new ATOM 0 HE22 GLN A 29 -3.191 -15.646 -32.421 1.00 23.25 H new ATOM 425 N ALA A 30 2.312 -17.910 -32.222 1.00 71.21 N ATOM 426 CA ALA A 30 3.606 -18.551 -32.026 1.00 23.04 C ATOM 427 C ALA A 30 3.647 -19.922 -32.692 1.00 32.22 C ATOM 428 O ALA A 30 4.719 -20.439 -33.006 1.00 50.54 O ATOM 429 CB ALA A 30 3.914 -18.674 -30.541 1.00 22.23 C ATOM 0 H ALA A 30 1.795 -17.730 -31.361 1.00 71.21 H new ATOM 0 HA ALA A 30 4.367 -17.927 -32.494 1.00 23.04 H new ATOM 0 HB1 ALA A 30 4.883 -19.155 -30.409 1.00 22.23 H new ATOM 0 HB2 ALA A 30 3.937 -17.682 -30.091 1.00 22.23 H new ATOM 0 HB3 ALA A 30 3.143 -19.274 -30.058 1.00 22.23 H new ATOM 435 N SER A 31 2.472 -20.507 -32.903 1.00 61.23 N ATOM 436 CA SER A 31 2.374 -21.821 -33.528 1.00 60.11 C ATOM 437 C SER A 31 2.686 -21.738 -35.019 1.00 74.13 C ATOM 438 O SER A 31 3.175 -22.697 -35.617 1.00 12.13 O ATOM 439 CB SER A 31 0.976 -22.405 -33.319 1.00 74.34 C ATOM 440 OG SER A 31 0.889 -23.092 -32.083 1.00 10.33 O ATOM 0 H SER A 31 1.575 -20.092 -32.650 1.00 61.23 H new ATOM 0 HA SER A 31 3.107 -22.476 -33.057 1.00 60.11 H new ATOM 0 HB2 SER A 31 0.237 -21.605 -33.346 1.00 74.34 H new ATOM 0 HB3 SER A 31 0.738 -23.087 -34.135 1.00 74.34 H new ATOM 0 HG SER A 31 0.871 -22.443 -31.349 1.00 10.33 H new ATOM 446 N ARG A 32 2.398 -20.585 -35.614 1.00 42.21 N ATOM 447 CA ARG A 32 2.646 -20.376 -37.035 1.00 50.35 C ATOM 448 C ARG A 32 4.121 -20.084 -37.293 1.00 65.41 C ATOM 449 O ARG A 32 4.697 -20.561 -38.272 1.00 34.21 O ATOM 450 CB ARG A 32 1.788 -19.223 -37.560 1.00 43.32 C ATOM 451 CG ARG A 32 2.147 -18.790 -38.972 1.00 65.13 C ATOM 452 CD ARG A 32 0.916 -18.359 -39.753 1.00 51.30 C ATOM 453 NE ARG A 32 0.394 -17.077 -39.287 1.00 51.33 N ATOM 454 CZ ARG A 32 -0.735 -16.537 -39.733 1.00 72.31 C ATOM 455 NH1 ARG A 32 -1.457 -17.166 -40.651 1.00 0.33 N ATOM 456 NH2 ARG A 32 -1.145 -15.367 -39.260 1.00 43.05 N ATOM 0 H ARG A 32 1.993 -19.781 -35.134 1.00 42.21 H new ATOM 0 HA ARG A 32 2.377 -21.291 -37.563 1.00 50.35 H new ATOM 0 HB2 ARG A 32 0.740 -19.521 -37.536 1.00 43.32 H new ATOM 0 HB3 ARG A 32 1.892 -18.370 -36.890 1.00 43.32 H new ATOM 0 HG2 ARG A 32 2.860 -17.966 -38.931 1.00 65.13 H new ATOM 0 HG3 ARG A 32 2.639 -19.612 -39.492 1.00 65.13 H new ATOM 0 HD2 ARG A 32 1.165 -18.286 -40.812 1.00 51.30 H new ATOM 0 HD3 ARG A 32 0.142 -19.121 -39.660 1.00 51.30 H new ATOM 0 HE ARG A 32 0.925 -16.568 -38.580 1.00 51.33 H new ATOM 0 HH11 ARG A 32 -1.146 -18.066 -41.016 1.00 0.33 H new ATOM 0 HH12 ARG A 32 -2.323 -16.749 -40.992 1.00 0.33 H new ATOM 0 HH21 ARG A 32 -0.593 -14.881 -38.553 1.00 43.05 H new ATOM 0 HH22 ARG A 32 -2.012 -14.954 -39.603 1.00 43.05 H new ATOM 470 N ILE A 33 4.727 -19.299 -36.409 1.00 42.21 N ATOM 471 CA ILE A 33 6.135 -18.945 -36.541 1.00 0.22 C ATOM 472 C ILE A 33 7.031 -20.155 -36.301 1.00 30.23 C ATOM 473 O ILE A 33 8.152 -20.220 -36.803 1.00 51.33 O ATOM 474 CB ILE A 33 6.528 -17.826 -35.558 1.00 45.14 C ATOM 475 CG1 ILE A 33 5.619 -16.610 -35.745 1.00 73.02 C ATOM 476 CG2 ILE A 33 7.987 -17.438 -35.754 1.00 34.24 C ATOM 477 CD1 ILE A 33 5.765 -15.573 -34.654 1.00 52.30 C ATOM 0 H ILE A 33 4.265 -18.896 -35.594 1.00 42.21 H new ATOM 0 HA ILE A 33 6.277 -18.588 -37.561 1.00 0.22 H new ATOM 0 HB ILE A 33 6.403 -18.196 -34.540 1.00 45.14 H new ATOM 0 HG12 ILE A 33 5.839 -16.147 -36.707 1.00 73.02 H new ATOM 0 HG13 ILE A 33 4.582 -16.944 -35.781 1.00 73.02 H new ATOM 0 HG21 ILE A 33 8.250 -16.646 -35.053 1.00 34.24 H new ATOM 0 HG22 ILE A 33 8.621 -18.306 -35.576 1.00 34.24 H new ATOM 0 HG23 ILE A 33 8.135 -17.083 -36.774 1.00 34.24 H new ATOM 0 HD11 ILE A 33 5.091 -14.740 -34.852 1.00 52.30 H new ATOM 0 HD12 ILE A 33 5.517 -16.020 -33.691 1.00 52.30 H new ATOM 0 HD13 ILE A 33 6.793 -15.211 -34.632 1.00 52.30 H new ATOM 489 N ASN A 34 6.527 -21.114 -35.530 1.00 3.31 N ATOM 490 CA ASN A 34 7.282 -22.324 -35.224 1.00 13.31 C ATOM 491 C ASN A 34 7.457 -23.186 -36.471 1.00 14.35 C ATOM 492 O ASN A 34 8.577 -23.531 -36.847 1.00 32.14 O ATOM 493 CB ASN A 34 6.576 -23.127 -34.130 1.00 15.02 C ATOM 494 CG ASN A 34 7.426 -23.279 -32.884 1.00 25.32 C ATOM 495 OD1 ASN A 34 7.834 -24.385 -32.529 1.00 22.35 O ATOM 496 ND2 ASN A 34 7.698 -22.166 -32.213 1.00 43.34 N ATOM 0 H ASN A 34 5.600 -21.077 -35.106 1.00 3.31 H new ATOM 0 HA ASN A 34 8.269 -22.027 -34.868 1.00 13.31 H new ATOM 0 HB2 ASN A 34 5.639 -22.635 -33.869 1.00 15.02 H new ATOM 0 HB3 ASN A 34 6.321 -24.114 -34.515 1.00 15.02 H new ATOM 0 HD21 ASN A 34 8.266 -22.207 -31.367 1.00 43.34 H new ATOM 0 HD22 ASN A 34 7.339 -21.270 -32.544 1.00 43.34 H new ATOM 503 N ARG A 35 6.342 -23.529 -37.107 1.00 54.22 N ATOM 504 CA ARG A 35 6.371 -24.351 -38.311 1.00 43.40 C ATOM 505 C ARG A 35 7.068 -23.617 -39.453 1.00 53.33 C ATOM 506 O ARG A 35 7.621 -24.239 -40.360 1.00 23.31 O ATOM 507 CB ARG A 35 4.950 -24.733 -38.728 1.00 21.40 C ATOM 508 CG ARG A 35 4.875 -25.408 -40.088 1.00 22.31 C ATOM 509 CD ARG A 35 4.402 -24.443 -41.163 1.00 61.05 C ATOM 510 NE ARG A 35 5.000 -24.737 -42.463 1.00 55.54 N ATOM 511 CZ ARG A 35 4.924 -23.920 -43.508 1.00 51.32 C ATOM 512 NH1 ARG A 35 4.280 -22.765 -43.406 1.00 62.10 N ATOM 513 NH2 ARG A 35 5.493 -24.257 -44.658 1.00 65.02 N ATOM 0 H ARG A 35 5.407 -23.251 -36.809 1.00 54.22 H new ATOM 0 HA ARG A 35 6.933 -25.258 -38.088 1.00 43.40 H new ATOM 0 HB2 ARG A 35 4.527 -25.400 -37.977 1.00 21.40 H new ATOM 0 HB3 ARG A 35 4.331 -23.836 -38.742 1.00 21.40 H new ATOM 0 HG2 ARG A 35 5.856 -25.800 -40.356 1.00 22.31 H new ATOM 0 HG3 ARG A 35 4.195 -26.259 -40.036 1.00 22.31 H new ATOM 0 HD2 ARG A 35 3.316 -24.494 -41.244 1.00 61.05 H new ATOM 0 HD3 ARG A 35 4.653 -23.423 -40.871 1.00 61.05 H new ATOM 0 HE ARG A 35 5.503 -25.617 -42.574 1.00 55.54 H new ATOM 0 HH11 ARG A 35 3.841 -22.502 -42.524 1.00 62.10 H new ATOM 0 HH12 ARG A 35 4.223 -22.140 -44.210 1.00 62.10 H new ATOM 0 HH21 ARG A 35 5.989 -25.144 -44.741 1.00 65.02 H new ATOM 0 HH22 ARG A 35 5.434 -23.629 -45.460 1.00 65.02 H new ATOM 527 N LYS A 36 7.036 -22.289 -39.403 1.00 73.44 N ATOM 528 CA LYS A 36 7.664 -21.469 -40.432 1.00 73.24 C ATOM 529 C LYS A 36 9.182 -21.603 -40.383 1.00 4.43 C ATOM 530 O LYS A 36 9.840 -21.718 -41.417 1.00 42.21 O ATOM 531 CB LYS A 36 7.264 -20.002 -40.259 1.00 21.23 C ATOM 532 CG LYS A 36 5.920 -19.660 -40.879 1.00 24.31 C ATOM 533 CD LYS A 36 6.002 -19.612 -42.395 1.00 44.54 C ATOM 534 CE LYS A 36 5.488 -18.287 -42.939 1.00 63.31 C ATOM 535 NZ LYS A 36 4.611 -18.479 -44.127 1.00 44.54 N ATOM 0 H LYS A 36 6.581 -21.758 -38.660 1.00 73.44 H new ATOM 0 HA LYS A 36 7.317 -21.821 -41.404 1.00 73.24 H new ATOM 0 HB2 LYS A 36 7.235 -19.765 -39.195 1.00 21.23 H new ATOM 0 HB3 LYS A 36 8.032 -19.370 -40.705 1.00 21.23 H new ATOM 0 HG2 LYS A 36 5.180 -20.401 -40.577 1.00 24.31 H new ATOM 0 HG3 LYS A 36 5.579 -18.696 -40.501 1.00 24.31 H new ATOM 0 HD2 LYS A 36 7.035 -19.760 -42.709 1.00 44.54 H new ATOM 0 HD3 LYS A 36 5.420 -20.431 -42.818 1.00 44.54 H new ATOM 0 HE2 LYS A 36 4.934 -17.764 -42.159 1.00 63.31 H new ATOM 0 HE3 LYS A 36 6.332 -17.653 -43.209 1.00 63.31 H new ATOM 0 HZ1 LYS A 36 4.281 -17.554 -44.468 1.00 44.54 H new ATOM 0 HZ2 LYS A 36 5.147 -18.955 -44.881 1.00 44.54 H new ATOM 0 HZ3 LYS A 36 3.792 -19.063 -43.863 1.00 44.54 H new ATOM 549 N LYS A 37 9.734 -21.588 -39.174 1.00 11.41 N ATOM 550 CA LYS A 37 11.175 -21.710 -38.988 1.00 51.33 C ATOM 551 C LYS A 37 11.619 -23.164 -39.115 1.00 54.53 C ATOM 552 O LYS A 37 12.638 -23.460 -39.739 1.00 31.32 O ATOM 553 CB LYS A 37 11.582 -21.159 -37.620 1.00 0.32 C ATOM 554 CG LYS A 37 13.075 -21.236 -37.353 1.00 22.13 C ATOM 555 CD LYS A 37 13.457 -22.551 -36.694 1.00 35.21 C ATOM 556 CE LYS A 37 14.319 -22.328 -35.462 1.00 4.35 C ATOM 557 NZ LYS A 37 15.025 -23.571 -35.046 1.00 23.23 N ATOM 0 H LYS A 37 9.204 -21.492 -38.308 1.00 11.41 H new ATOM 0 HA LYS A 37 11.667 -21.129 -39.768 1.00 51.33 H new ATOM 0 HB2 LYS A 37 11.261 -20.120 -37.546 1.00 0.32 H new ATOM 0 HB3 LYS A 37 11.054 -21.712 -36.843 1.00 0.32 H new ATOM 0 HG2 LYS A 37 13.619 -21.127 -38.291 1.00 22.13 H new ATOM 0 HG3 LYS A 37 13.374 -20.407 -36.712 1.00 22.13 H new ATOM 0 HD2 LYS A 37 12.555 -23.094 -36.414 1.00 35.21 H new ATOM 0 HD3 LYS A 37 13.996 -23.174 -37.408 1.00 35.21 H new ATOM 0 HE2 LYS A 37 15.051 -21.546 -35.667 1.00 4.35 H new ATOM 0 HE3 LYS A 37 13.695 -21.973 -34.642 1.00 4.35 H new ATOM 0 HZ1 LYS A 37 15.602 -23.377 -34.203 1.00 23.23 H new ATOM 0 HZ2 LYS A 37 14.327 -24.310 -34.825 1.00 23.23 H new ATOM 0 HZ3 LYS A 37 15.640 -23.896 -35.819 1.00 23.23 H new ATOM 571 N LYS A 38 10.846 -24.067 -38.521 1.00 63.04 N ATOM 572 CA LYS A 38 11.157 -25.491 -38.570 1.00 4.30 C ATOM 573 C LYS A 38 10.746 -26.092 -39.910 1.00 31.21 C ATOM 574 O LYS A 38 10.933 -27.286 -40.150 1.00 12.53 O ATOM 575 CB LYS A 38 10.451 -26.227 -37.430 1.00 32.33 C ATOM 576 CG LYS A 38 11.195 -26.159 -36.108 1.00 4.44 C ATOM 577 CD LYS A 38 10.274 -26.445 -34.933 1.00 44.15 C ATOM 578 CE LYS A 38 10.760 -25.761 -33.664 1.00 61.45 C ATOM 579 NZ LYS A 38 10.152 -26.360 -32.444 1.00 71.32 N ATOM 0 H LYS A 38 10.000 -23.838 -38.000 1.00 63.04 H new ATOM 0 HA LYS A 38 12.235 -25.606 -38.456 1.00 4.30 H new ATOM 0 HB2 LYS A 38 9.455 -25.805 -37.298 1.00 32.33 H new ATOM 0 HB3 LYS A 38 10.320 -27.272 -37.710 1.00 32.33 H new ATOM 0 HG2 LYS A 38 12.014 -26.879 -36.113 1.00 4.44 H new ATOM 0 HG3 LYS A 38 11.640 -25.171 -35.990 1.00 4.44 H new ATOM 0 HD2 LYS A 38 9.266 -26.104 -35.168 1.00 44.15 H new ATOM 0 HD3 LYS A 38 10.216 -27.521 -34.768 1.00 44.15 H new ATOM 0 HE2 LYS A 38 11.846 -25.837 -33.603 1.00 61.45 H new ATOM 0 HE3 LYS A 38 10.517 -24.699 -33.707 1.00 61.45 H new ATOM 0 HZ1 LYS A 38 10.813 -26.270 -31.646 1.00 71.32 H new ATOM 0 HZ2 LYS A 38 9.267 -25.863 -32.218 1.00 71.32 H new ATOM 0 HZ3 LYS A 38 9.951 -27.366 -32.615 1.00 71.32 H new ATOM 593 N HIS A 39 10.186 -25.258 -40.781 1.00 20.42 N ATOM 594 CA HIS A 39 9.750 -25.708 -42.098 1.00 61.21 C ATOM 595 C HIS A 39 8.792 -26.890 -41.979 1.00 65.12 C ATOM 596 O HIS A 39 7.713 -26.889 -42.572 1.00 42.42 O ATOM 597 CB HIS A 39 10.957 -26.098 -42.952 1.00 73.52 C ATOM 598 CG HIS A 39 10.605 -26.428 -44.370 1.00 63.42 C ATOM 599 ND1 HIS A 39 10.643 -25.501 -45.390 1.00 64.32 N ATOM 600 CD2 HIS A 39 10.209 -27.592 -44.936 1.00 71.33 C ATOM 601 CE1 HIS A 39 10.284 -26.080 -46.522 1.00 70.20 C ATOM 602 NE2 HIS A 39 10.016 -27.349 -46.274 1.00 34.41 N ATOM 0 H HIS A 39 10.024 -24.268 -40.598 1.00 20.42 H new ATOM 0 HA HIS A 39 9.224 -24.884 -42.581 1.00 61.21 H new ATOM 0 HB2 HIS A 39 11.676 -25.279 -42.946 1.00 73.52 H new ATOM 0 HB3 HIS A 39 11.450 -26.958 -42.499 1.00 73.52 H new ATOM 0 HD2 HIS A 39 10.071 -28.536 -44.430 1.00 71.33 H new ATOM 0 HE1 HIS A 39 10.221 -25.598 -47.486 1.00 70.20 H new ATOM 0 HE2 HIS A 39 9.715 -28.037 -46.964 1.00 34.41 H new