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 180:sc= -0.295 USER MOD Single : A 28 ASN : amide:sc= -0.31 X(o=-0.31,f=-0.064) USER MOD Single : A 29 GLN : amide:sc= -3.07! K(o=-3.1!,f=-0.05) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0.00152 X(o=0.0015,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= -0.0279 X(o=-0.028,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 170 N VAL A 13 0.981 -15.041 -9.606 1.00 24.15 N ATOM 171 CA VAL A 13 1.011 -14.131 -10.744 1.00 52.21 C ATOM 172 C VAL A 13 1.574 -14.818 -11.983 1.00 31.21 C ATOM 173 O VAL A 13 1.094 -14.605 -13.096 1.00 1.42 O ATOM 174 CB VAL A 13 1.852 -12.877 -10.439 1.00 22.31 C ATOM 175 CG1 VAL A 13 1.164 -12.013 -9.393 1.00 73.42 C ATOM 176 CG2 VAL A 13 3.248 -13.272 -9.981 1.00 43.33 C ATOM 0 HA VAL A 13 -0.019 -13.831 -10.935 1.00 52.21 H new ATOM 0 HB VAL A 13 1.945 -12.292 -11.354 1.00 22.31 H new ATOM 0 HG11 VAL A 13 1.773 -11.132 -9.191 1.00 73.42 H new ATOM 0 HG12 VAL A 13 0.187 -11.702 -9.763 1.00 73.42 H new ATOM 0 HG13 VAL A 13 1.038 -12.585 -8.474 1.00 73.42 H new ATOM 0 HG21 VAL A 13 3.829 -12.374 -9.770 1.00 43.33 H new ATOM 0 HG22 VAL A 13 3.177 -13.879 -9.078 1.00 43.33 H new ATOM 0 HG23 VAL A 13 3.740 -13.846 -10.766 1.00 43.33 H new ATOM 186 N ALA A 14 2.595 -15.645 -11.782 1.00 13.05 N ATOM 187 CA ALA A 14 3.222 -16.366 -12.882 1.00 30.31 C ATOM 188 C ALA A 14 2.246 -17.347 -13.523 1.00 31.25 C ATOM 189 O ALA A 14 2.016 -17.309 -14.732 1.00 0.15 O ATOM 190 CB ALA A 14 4.464 -17.097 -12.394 1.00 31.42 C ATOM 0 H ALA A 14 3.005 -15.832 -10.867 1.00 13.05 H new ATOM 0 HA ALA A 14 3.516 -15.639 -13.639 1.00 30.31 H new ATOM 0 HB1 ALA A 14 4.922 -17.631 -13.226 1.00 31.42 H new ATOM 0 HB2 ALA A 14 5.175 -16.376 -11.990 1.00 31.42 H new ATOM 0 HB3 ALA A 14 4.186 -17.808 -11.616 1.00 31.42 H new ATOM 196 N TYR A 15 1.675 -18.225 -12.705 1.00 61.24 N ATOM 197 CA TYR A 15 0.726 -19.219 -13.193 1.00 51.43 C ATOM 198 C TYR A 15 -0.529 -18.549 -13.743 1.00 54.55 C ATOM 199 O TYR A 15 -1.215 -19.101 -14.603 1.00 73.34 O ATOM 200 CB TYR A 15 0.350 -20.189 -12.072 1.00 71.25 C ATOM 201 CG TYR A 15 0.361 -21.640 -12.498 1.00 42.15 C ATOM 202 CD1 TYR A 15 1.549 -22.359 -12.551 1.00 72.35 C ATOM 203 CD2 TYR A 15 -0.815 -22.291 -12.849 1.00 11.21 C ATOM 204 CE1 TYR A 15 1.564 -23.685 -12.941 1.00 2.22 C ATOM 205 CE2 TYR A 15 -0.809 -23.616 -13.238 1.00 34.31 C ATOM 206 CZ TYR A 15 0.383 -24.309 -13.283 1.00 14.15 C ATOM 207 OH TYR A 15 0.393 -25.629 -13.671 1.00 13.01 O ATOM 0 H TYR A 15 1.853 -18.268 -11.702 1.00 61.24 H new ATOM 0 HA TYR A 15 1.203 -19.775 -14.000 1.00 51.43 H new ATOM 0 HB2 TYR A 15 1.043 -20.058 -11.241 1.00 71.25 H new ATOM 0 HB3 TYR A 15 -0.643 -19.935 -11.701 1.00 71.25 H new ATOM 0 HD1 TYR A 15 2.476 -21.874 -12.283 1.00 72.35 H new ATOM 0 HD2 TYR A 15 -1.750 -21.752 -12.817 1.00 11.21 H new ATOM 0 HE1 TYR A 15 2.496 -24.229 -12.978 1.00 2.22 H new ATOM 0 HE2 TYR A 15 -1.733 -24.107 -13.506 1.00 34.31 H new ATOM 0 HH TYR A 15 -0.521 -25.916 -13.877 1.00 13.01 H new ATOM 217 N TRP A 16 -0.823 -17.355 -13.241 1.00 43.44 N ATOM 218 CA TRP A 16 -1.995 -16.607 -13.682 1.00 71.32 C ATOM 219 C TRP A 16 -1.762 -15.989 -15.056 1.00 63.23 C ATOM 220 O TRP A 16 -2.500 -16.261 -16.003 1.00 42.44 O ATOM 221 CB TRP A 16 -2.339 -15.514 -12.669 1.00 71.03 C ATOM 222 CG TRP A 16 -3.658 -14.853 -12.934 1.00 31.14 C ATOM 223 CD1 TRP A 16 -3.996 -14.105 -14.025 1.00 60.43 C ATOM 224 CD2 TRP A 16 -4.814 -14.879 -12.089 1.00 71.23 C ATOM 225 NE1 TRP A 16 -5.292 -13.665 -13.910 1.00 75.05 N ATOM 226 CE2 TRP A 16 -5.817 -14.127 -12.732 1.00 45.22 C ATOM 227 CE3 TRP A 16 -5.101 -15.466 -10.854 1.00 63.30 C ATOM 228 CZ2 TRP A 16 -7.082 -13.947 -12.179 1.00 63.04 C ATOM 229 CZ3 TRP A 16 -6.357 -15.287 -10.307 1.00 3.35 C ATOM 230 CH2 TRP A 16 -7.335 -14.533 -10.969 1.00 2.01 C ATOM 0 H TRP A 16 -0.266 -16.884 -12.528 1.00 43.44 H new ATOM 0 HA TRP A 16 -2.832 -17.302 -13.755 1.00 71.32 H new ATOM 0 HB2 TRP A 16 -2.352 -15.947 -11.669 1.00 71.03 H new ATOM 0 HB3 TRP A 16 -1.553 -14.758 -12.679 1.00 71.03 H new ATOM 0 HD1 TRP A 16 -3.341 -13.891 -14.856 1.00 60.43 H new ATOM 0 HE1 TRP A 16 -5.784 -13.087 -14.592 1.00 75.05 H new ATOM 0 HE3 TRP A 16 -4.354 -16.049 -10.336 1.00 63.30 H new ATOM 0 HZ2 TRP A 16 -7.837 -13.365 -12.687 1.00 63.04 H new ATOM 0 HZ3 TRP A 16 -6.589 -15.736 -9.353 1.00 3.35 H new ATOM 0 HH2 TRP A 16 -8.308 -14.412 -10.515 1.00 2.01 H new ATOM 241 N VAL A 17 -0.730 -15.157 -15.159 1.00 13.23 N ATOM 242 CA VAL A 17 -0.399 -14.501 -16.418 1.00 71.21 C ATOM 243 C VAL A 17 -0.249 -15.518 -17.544 1.00 42.01 C ATOM 244 O VAL A 17 -0.845 -15.372 -18.610 1.00 71.02 O ATOM 245 CB VAL A 17 0.902 -13.685 -16.301 1.00 21.30 C ATOM 246 CG1 VAL A 17 1.247 -13.035 -17.632 1.00 73.43 C ATOM 247 CG2 VAL A 17 0.777 -12.639 -15.204 1.00 3.11 C ATOM 0 H VAL A 17 -0.109 -14.922 -14.385 1.00 13.23 H new ATOM 0 HA VAL A 17 -1.223 -13.826 -16.649 1.00 71.21 H new ATOM 0 HB VAL A 17 1.713 -14.363 -16.035 1.00 21.30 H new ATOM 0 HG11 VAL A 17 2.169 -12.463 -17.529 1.00 73.43 H new ATOM 0 HG12 VAL A 17 1.381 -13.807 -18.390 1.00 73.43 H new ATOM 0 HG13 VAL A 17 0.438 -12.369 -17.932 1.00 73.43 H new ATOM 0 HG21 VAL A 17 1.705 -12.072 -15.135 1.00 3.11 H new ATOM 0 HG22 VAL A 17 -0.045 -11.963 -15.438 1.00 3.11 H new ATOM 0 HG23 VAL A 17 0.581 -13.132 -14.252 1.00 3.11 H new ATOM 257 N GLY A 18 0.553 -16.550 -17.299 1.00 72.21 N ATOM 258 CA GLY A 18 0.767 -17.577 -18.302 1.00 21.33 C ATOM 259 C GLY A 18 -0.510 -18.310 -18.663 1.00 43.25 C ATOM 260 O GLY A 18 -0.673 -18.768 -19.795 1.00 1.43 O ATOM 0 H GLY A 18 1.058 -16.693 -16.424 1.00 72.21 H new ATOM 0 HA2 GLY A 18 1.187 -17.122 -19.199 1.00 21.33 H new ATOM 0 HA3 GLY A 18 1.502 -18.293 -17.933 1.00 21.33 H new ATOM 264 N LYS A 19 -1.418 -18.423 -17.700 1.00 60.14 N ATOM 265 CA LYS A 19 -2.687 -19.106 -17.922 1.00 14.54 C ATOM 266 C LYS A 19 -3.645 -18.228 -18.722 1.00 3.04 C ATOM 267 O LYS A 19 -4.366 -18.714 -19.592 1.00 14.30 O ATOM 268 CB LYS A 19 -3.325 -19.486 -16.584 1.00 31.54 C ATOM 269 CG LYS A 19 -4.714 -20.086 -16.721 1.00 10.24 C ATOM 270 CD LYS A 19 -5.035 -21.019 -15.565 1.00 52.21 C ATOM 271 CE LYS A 19 -6.191 -21.948 -15.903 1.00 52.44 C ATOM 272 NZ LYS A 19 -5.745 -23.362 -16.039 1.00 42.25 N ATOM 0 H LYS A 19 -1.299 -18.050 -16.758 1.00 60.14 H new ATOM 0 HA LYS A 19 -2.488 -20.012 -18.494 1.00 14.54 H new ATOM 0 HB2 LYS A 19 -2.679 -20.200 -16.073 1.00 31.54 H new ATOM 0 HB3 LYS A 19 -3.382 -18.599 -15.953 1.00 31.54 H new ATOM 0 HG2 LYS A 19 -5.454 -19.287 -16.761 1.00 10.24 H new ATOM 0 HG3 LYS A 19 -4.784 -20.633 -17.661 1.00 10.24 H new ATOM 0 HD2 LYS A 19 -4.153 -21.609 -15.317 1.00 52.21 H new ATOM 0 HD3 LYS A 19 -5.285 -20.432 -14.681 1.00 52.21 H new ATOM 0 HE2 LYS A 19 -6.951 -21.880 -15.124 1.00 52.44 H new ATOM 0 HE3 LYS A 19 -6.658 -21.623 -16.833 1.00 52.44 H new ATOM 0 HZ1 LYS A 19 -6.562 -23.963 -16.270 1.00 42.25 H new ATOM 0 HZ2 LYS A 19 -5.039 -23.432 -16.799 1.00 42.25 H new ATOM 0 HZ3 LYS A 19 -5.323 -23.680 -15.144 1.00 42.25 H new ATOM 286 N ALA A 20 -3.644 -16.933 -18.422 1.00 33.35 N ATOM 287 CA ALA A 20 -4.510 -15.988 -19.115 1.00 72.03 C ATOM 288 C ALA A 20 -4.030 -15.750 -20.543 1.00 54.10 C ATOM 289 O ALA A 20 -4.756 -16.010 -21.504 1.00 43.42 O ATOM 290 CB ALA A 20 -4.575 -14.673 -18.352 1.00 71.40 C ATOM 0 H ALA A 20 -3.053 -16.515 -17.704 1.00 33.35 H new ATOM 0 HA ALA A 20 -5.511 -16.417 -19.162 1.00 72.03 H new ATOM 0 HB1 ALA A 20 -5.225 -13.977 -18.882 1.00 71.40 H new ATOM 0 HB2 ALA A 20 -4.972 -14.851 -17.353 1.00 71.40 H new ATOM 0 HB3 ALA A 20 -3.575 -14.247 -18.275 1.00 71.40 H new ATOM 296 N LEU A 21 -2.805 -15.254 -20.675 1.00 52.13 N ATOM 297 CA LEU A 21 -2.228 -14.980 -21.987 1.00 12.21 C ATOM 298 C LEU A 21 -2.122 -16.258 -22.813 1.00 5.23 C ATOM 299 O LEU A 21 -2.188 -16.223 -24.041 1.00 3.13 O ATOM 300 CB LEU A 21 -0.847 -14.341 -21.835 1.00 1.53 C ATOM 301 CG LEU A 21 0.308 -15.299 -21.542 1.00 71.22 C ATOM 302 CD1 LEU A 21 0.942 -15.782 -22.837 1.00 42.45 C ATOM 303 CD2 LEU A 21 1.346 -14.628 -20.655 1.00 64.31 C ATOM 0 H LEU A 21 -2.192 -15.033 -19.890 1.00 52.13 H new ATOM 0 HA LEU A 21 -2.887 -14.286 -22.509 1.00 12.21 H new ATOM 0 HB2 LEU A 21 -0.618 -13.797 -22.751 1.00 1.53 H new ATOM 0 HB3 LEU A 21 -0.895 -13.606 -21.032 1.00 1.53 H new ATOM 0 HG LEU A 21 -0.089 -16.164 -21.011 1.00 71.22 H new ATOM 0 HD11 LEU A 21 1.762 -16.463 -22.609 1.00 42.45 H new ATOM 0 HD12 LEU A 21 0.195 -16.302 -23.436 1.00 42.45 H new ATOM 0 HD13 LEU A 21 1.324 -14.928 -23.396 1.00 42.45 H new ATOM 0 HD21 LEU A 21 2.160 -15.325 -20.457 1.00 64.31 H new ATOM 0 HD22 LEU A 21 1.739 -13.745 -21.159 1.00 64.31 H new ATOM 0 HD23 LEU A 21 0.884 -14.333 -19.713 1.00 64.31 H new ATOM 355 N SER A 25 -6.495 -19.997 -28.071 1.00 35.01 N ATOM 356 CA SER A 25 -6.533 -19.149 -29.257 1.00 32.32 C ATOM 357 C SER A 25 -5.231 -18.369 -29.408 1.00 50.04 C ATOM 358 O SER A 25 -4.586 -18.414 -30.456 1.00 62.10 O ATOM 359 CB SER A 25 -7.715 -18.181 -29.180 1.00 72.01 C ATOM 360 OG SER A 25 -7.271 -16.845 -29.021 1.00 25.03 O ATOM 0 HA SER A 25 -6.655 -19.791 -30.129 1.00 32.32 H new ATOM 0 HB2 SER A 25 -8.315 -18.263 -30.086 1.00 72.01 H new ATOM 0 HB3 SER A 25 -8.360 -18.455 -28.345 1.00 72.01 H new ATOM 0 HG SER A 25 -8.045 -16.246 -28.976 1.00 25.03 H new ATOM 366 N ASP A 26 -4.851 -17.654 -28.355 1.00 72.12 N ATOM 367 CA ASP A 26 -3.626 -16.864 -28.369 1.00 43.21 C ATOM 368 C ASP A 26 -2.414 -17.745 -28.656 1.00 20.34 C ATOM 369 O ASP A 26 -1.603 -17.438 -29.529 1.00 65.51 O ATOM 370 CB ASP A 26 -3.443 -16.143 -27.033 1.00 31.14 C ATOM 371 CG ASP A 26 -4.709 -15.449 -26.572 1.00 14.44 C ATOM 372 OD1 ASP A 26 -5.177 -14.535 -27.282 1.00 43.35 O ATOM 373 OD2 ASP A 26 -5.233 -15.818 -25.499 1.00 64.44 O ATOM 0 H ASP A 26 -5.374 -17.605 -27.481 1.00 72.12 H new ATOM 0 HA ASP A 26 -3.710 -16.123 -29.164 1.00 43.21 H new ATOM 0 HB2 ASP A 26 -3.130 -16.861 -26.276 1.00 31.14 H new ATOM 0 HB3 ASP A 26 -2.643 -15.409 -27.126 1.00 31.14 H new ATOM 378 N VAL A 27 -2.297 -18.842 -27.913 1.00 53.30 N ATOM 379 CA VAL A 27 -1.185 -19.768 -28.087 1.00 2.11 C ATOM 380 C VAL A 27 -1.168 -20.349 -29.496 1.00 54.45 C ATOM 381 O VAL A 27 -0.107 -20.638 -30.047 1.00 51.21 O ATOM 382 CB VAL A 27 -1.251 -20.922 -27.069 1.00 2.21 C ATOM 383 CG1 VAL A 27 0.013 -21.766 -27.136 1.00 34.12 C ATOM 384 CG2 VAL A 27 -1.466 -20.380 -25.664 1.00 33.43 C ATOM 0 H VAL A 27 -2.959 -19.110 -27.185 1.00 53.30 H new ATOM 0 HA VAL A 27 -0.271 -19.198 -27.921 1.00 2.11 H new ATOM 0 HB VAL A 27 -2.098 -21.559 -27.322 1.00 2.21 H new ATOM 0 HG11 VAL A 27 -0.052 -22.576 -26.410 1.00 34.12 H new ATOM 0 HG12 VAL A 27 0.119 -22.184 -28.137 1.00 34.12 H new ATOM 0 HG13 VAL A 27 0.879 -21.144 -26.909 1.00 34.12 H new ATOM 0 HG21 VAL A 27 -1.510 -21.209 -24.957 1.00 33.43 H new ATOM 0 HG22 VAL A 27 -0.640 -19.720 -25.398 1.00 33.43 H new ATOM 0 HG23 VAL A 27 -2.402 -19.822 -25.628 1.00 33.43 H new ATOM 394 N ASN A 28 -2.353 -20.516 -30.075 1.00 70.33 N ATOM 395 CA ASN A 28 -2.475 -21.063 -31.422 1.00 13.12 C ATOM 396 C ASN A 28 -1.709 -20.208 -32.427 1.00 73.53 C ATOM 397 O ASN A 28 -0.953 -20.727 -33.248 1.00 22.44 O ATOM 398 CB ASN A 28 -3.948 -21.151 -31.827 1.00 41.54 C ATOM 399 CG ASN A 28 -4.392 -22.577 -32.090 1.00 5.25 C ATOM 400 OD1 ASN A 28 -5.458 -22.999 -31.643 1.00 13.12 O ATOM 401 ND2 ASN A 28 -3.572 -23.327 -32.817 1.00 50.10 N ATOM 0 H ASN A 28 -3.242 -20.281 -29.633 1.00 70.33 H new ATOM 0 HA ASN A 28 -2.045 -22.065 -31.422 1.00 13.12 H new ATOM 0 HB2 ASN A 28 -4.565 -20.721 -31.038 1.00 41.54 H new ATOM 0 HB3 ASN A 28 -4.112 -20.551 -32.722 1.00 41.54 H new ATOM 0 HD21 ASN A 28 -3.816 -24.295 -33.025 1.00 50.10 H new ATOM 0 HD22 ASN A 28 -2.698 -22.935 -33.167 1.00 50.10 H new ATOM 408 N GLN A 29 -1.911 -18.897 -32.356 1.00 52.32 N ATOM 409 CA GLN A 29 -1.240 -17.971 -33.260 1.00 45.23 C ATOM 410 C GLN A 29 0.256 -17.911 -32.967 1.00 32.54 C ATOM 411 O GLN A 29 1.080 -17.946 -33.880 1.00 75.42 O ATOM 412 CB GLN A 29 -1.851 -16.574 -33.140 1.00 2.30 C ATOM 413 CG GLN A 29 -2.943 -16.298 -34.160 1.00 54.32 C ATOM 414 CD GLN A 29 -4.327 -16.629 -33.637 1.00 72.04 C ATOM 415 OE1 GLN A 29 -5.234 -15.796 -33.675 1.00 64.45 O ATOM 416 NE2 GLN A 29 -4.498 -17.851 -33.145 1.00 44.52 N ATOM 0 H GLN A 29 -2.534 -18.452 -31.682 1.00 52.32 H new ATOM 0 HA GLN A 29 -1.378 -18.334 -34.278 1.00 45.23 H new ATOM 0 HB2 GLN A 29 -2.262 -16.451 -32.138 1.00 2.30 H new ATOM 0 HB3 GLN A 29 -1.062 -15.830 -33.254 1.00 2.30 H new ATOM 0 HG2 GLN A 29 -2.909 -15.247 -34.448 1.00 54.32 H new ATOM 0 HG3 GLN A 29 -2.750 -16.881 -35.060 1.00 54.32 H new ATOM 0 HE21 GLN A 29 -3.719 -18.510 -33.133 1.00 44.52 H new ATOM 0 HE22 GLN A 29 -5.408 -18.131 -32.779 1.00 44.52 H new ATOM 425 N ALA A 30 0.599 -17.821 -31.686 1.00 21.21 N ATOM 426 CA ALA A 30 1.995 -17.759 -31.272 1.00 3.32 C ATOM 427 C ALA A 30 2.729 -19.049 -31.619 1.00 63.35 C ATOM 428 O ALA A 30 3.953 -19.063 -31.748 1.00 25.12 O ATOM 429 CB ALA A 30 2.091 -17.480 -29.779 1.00 61.40 C ATOM 0 H ALA A 30 -0.071 -17.789 -30.917 1.00 21.21 H new ATOM 0 HA ALA A 30 2.473 -16.943 -31.815 1.00 3.32 H new ATOM 0 HB1 ALA A 30 3.139 -17.436 -29.484 1.00 61.40 H new ATOM 0 HB2 ALA A 30 1.611 -16.527 -29.555 1.00 61.40 H new ATOM 0 HB3 ALA A 30 1.591 -18.276 -29.227 1.00 61.40 H new ATOM 435 N SER A 31 1.974 -20.132 -31.770 1.00 34.41 N ATOM 436 CA SER A 31 2.553 -21.429 -32.098 1.00 64.43 C ATOM 437 C SER A 31 3.027 -21.461 -33.548 1.00 63.22 C ATOM 438 O SER A 31 3.970 -22.175 -33.889 1.00 24.51 O ATOM 439 CB SER A 31 1.533 -22.543 -31.859 1.00 75.40 C ATOM 440 OG SER A 31 1.879 -23.317 -30.724 1.00 31.34 O ATOM 0 H SER A 31 0.959 -20.137 -31.670 1.00 34.41 H new ATOM 0 HA SER A 31 3.413 -21.589 -31.448 1.00 64.43 H new ATOM 0 HB2 SER A 31 0.543 -22.110 -31.719 1.00 75.40 H new ATOM 0 HB3 SER A 31 1.479 -23.185 -32.738 1.00 75.40 H new ATOM 0 HG SER A 31 1.210 -24.021 -30.592 1.00 31.34 H new ATOM 446 N ARG A 32 2.366 -20.682 -34.398 1.00 12.15 N ATOM 447 CA ARG A 32 2.717 -20.621 -35.811 1.00 45.00 C ATOM 448 C ARG A 32 3.937 -19.731 -36.030 1.00 1.41 C ATOM 449 O ARG A 32 4.811 -20.046 -36.838 1.00 52.25 O ATOM 450 CB ARG A 32 1.537 -20.097 -36.630 1.00 55.12 C ATOM 451 CG ARG A 32 1.887 -19.792 -38.077 1.00 73.25 C ATOM 452 CD ARG A 32 0.653 -19.410 -38.880 1.00 42.15 C ATOM 453 NE ARG A 32 0.113 -20.543 -39.627 1.00 20.12 N ATOM 454 CZ ARG A 32 0.637 -20.993 -40.761 1.00 65.13 C ATOM 455 NH1 ARG A 32 1.710 -20.409 -41.277 1.00 62.10 N ATOM 456 NH2 ARG A 32 0.089 -22.030 -41.382 1.00 11.40 N ATOM 0 H ARG A 32 1.584 -20.084 -34.132 1.00 12.15 H new ATOM 0 HA ARG A 32 2.960 -21.630 -36.143 1.00 45.00 H new ATOM 0 HB2 ARG A 32 0.734 -20.834 -36.607 1.00 55.12 H new ATOM 0 HB3 ARG A 32 1.153 -19.192 -36.160 1.00 55.12 H new ATOM 0 HG2 ARG A 32 2.612 -18.979 -38.114 1.00 73.25 H new ATOM 0 HG3 ARG A 32 2.361 -20.663 -38.529 1.00 73.25 H new ATOM 0 HD2 ARG A 32 -0.112 -19.022 -38.207 1.00 42.15 H new ATOM 0 HD3 ARG A 32 0.905 -18.607 -39.572 1.00 42.15 H new ATOM 0 HE ARG A 32 -0.712 -21.015 -39.257 1.00 20.12 H new ATOM 0 HH11 ARG A 32 2.135 -19.612 -40.803 1.00 62.10 H new ATOM 0 HH12 ARG A 32 2.111 -20.757 -42.148 1.00 62.10 H new ATOM 0 HH21 ARG A 32 -0.736 -22.483 -40.988 1.00 11.40 H new ATOM 0 HH22 ARG A 32 0.493 -22.374 -42.253 1.00 11.40 H new ATOM 470 N ILE A 33 3.989 -18.618 -35.305 1.00 72.21 N ATOM 471 CA ILE A 33 5.101 -17.683 -35.420 1.00 21.21 C ATOM 472 C ILE A 33 6.386 -18.287 -34.863 1.00 1.50 C ATOM 473 O ILE A 33 7.486 -17.910 -35.266 1.00 32.31 O ATOM 474 CB ILE A 33 4.806 -16.363 -34.683 1.00 75.51 C ATOM 475 CG1 ILE A 33 3.533 -15.719 -35.237 1.00 45.52 C ATOM 476 CG2 ILE A 33 5.986 -15.412 -34.807 1.00 51.33 C ATOM 477 CD1 ILE A 33 3.008 -14.586 -34.382 1.00 63.44 C ATOM 0 H ILE A 33 3.274 -18.342 -34.632 1.00 72.21 H new ATOM 0 HA ILE A 33 5.230 -17.475 -36.482 1.00 21.21 H new ATOM 0 HB ILE A 33 4.650 -16.580 -33.626 1.00 75.51 H new ATOM 0 HG12 ILE A 33 3.732 -15.344 -36.241 1.00 45.52 H new ATOM 0 HG13 ILE A 33 2.760 -16.482 -35.330 1.00 45.52 H new ATOM 0 HG21 ILE A 33 5.762 -14.484 -34.281 1.00 51.33 H new ATOM 0 HG22 ILE A 33 6.872 -15.872 -34.370 1.00 51.33 H new ATOM 0 HG23 ILE A 33 6.171 -15.197 -35.859 1.00 51.33 H new ATOM 0 HD11 ILE A 33 2.105 -14.177 -34.835 1.00 63.44 H new ATOM 0 HD12 ILE A 33 2.777 -14.960 -33.385 1.00 63.44 H new ATOM 0 HD13 ILE A 33 3.764 -13.804 -34.310 1.00 63.44 H new ATOM 489 N ASN A 34 6.238 -19.226 -33.935 1.00 24.41 N ATOM 490 CA ASN A 34 7.388 -19.884 -33.323 1.00 54.30 C ATOM 491 C ASN A 34 8.088 -20.798 -34.324 1.00 1.42 C ATOM 492 O ASN A 34 9.292 -20.678 -34.552 1.00 30.21 O ATOM 493 CB ASN A 34 6.948 -20.690 -32.099 1.00 62.34 C ATOM 494 CG ASN A 34 7.515 -20.135 -30.807 1.00 64.50 C ATOM 495 OD1 ASN A 34 8.498 -20.653 -30.275 1.00 12.52 O ATOM 496 ND2 ASN A 34 6.897 -19.077 -30.296 1.00 20.31 N ATOM 0 H ASN A 34 5.334 -19.549 -33.590 1.00 24.41 H new ATOM 0 HA ASN A 34 8.092 -19.114 -33.008 1.00 54.30 H new ATOM 0 HB2 ASN A 34 5.859 -20.695 -32.042 1.00 62.34 H new ATOM 0 HB3 ASN A 34 7.265 -21.726 -32.216 1.00 62.34 H new ATOM 0 HD21 ASN A 34 7.233 -18.660 -29.428 1.00 20.31 H new ATOM 0 HD22 ASN A 34 6.086 -18.681 -30.771 1.00 20.31 H new ATOM 503 N ARG A 35 7.326 -21.710 -34.918 1.00 53.54 N ATOM 504 CA ARG A 35 7.873 -22.644 -35.894 1.00 70.23 C ATOM 505 C ARG A 35 8.490 -21.899 -37.074 1.00 43.11 C ATOM 506 O ARG A 35 9.394 -22.406 -37.739 1.00 72.21 O ATOM 507 CB ARG A 35 6.781 -23.593 -36.392 1.00 12.13 C ATOM 508 CG ARG A 35 7.118 -25.063 -36.201 1.00 52.22 C ATOM 509 CD ARG A 35 6.011 -25.797 -35.460 1.00 51.44 C ATOM 510 NE ARG A 35 6.122 -27.245 -35.606 1.00 60.50 N ATOM 511 CZ ARG A 35 5.884 -27.890 -36.743 1.00 34.34 C ATOM 512 NH1 ARG A 35 5.523 -27.218 -37.827 1.00 42.00 N ATOM 513 NH2 ARG A 35 6.006 -29.210 -36.796 1.00 62.42 N ATOM 0 H ARG A 35 6.328 -21.822 -34.740 1.00 53.54 H new ATOM 0 HA ARG A 35 8.654 -23.225 -35.404 1.00 70.23 H new ATOM 0 HB2 ARG A 35 5.852 -23.371 -35.868 1.00 12.13 H new ATOM 0 HB3 ARG A 35 6.603 -23.404 -37.451 1.00 12.13 H new ATOM 0 HG2 ARG A 35 7.278 -25.530 -37.173 1.00 52.22 H new ATOM 0 HG3 ARG A 35 8.051 -25.154 -35.646 1.00 52.22 H new ATOM 0 HD2 ARG A 35 6.047 -25.535 -34.402 1.00 51.44 H new ATOM 0 HD3 ARG A 35 5.043 -25.468 -35.837 1.00 51.44 H new ATOM 0 HE ARG A 35 6.397 -27.792 -34.790 1.00 60.50 H new ATOM 0 HH11 ARG A 35 5.427 -26.203 -37.790 1.00 42.00 H new ATOM 0 HH12 ARG A 35 5.341 -27.716 -38.699 1.00 42.00 H new ATOM 0 HH21 ARG A 35 6.283 -29.730 -35.964 1.00 62.42 H new ATOM 0 HH22 ARG A 35 5.823 -29.704 -37.669 1.00 62.42 H new ATOM 527 N LYS A 36 7.996 -20.692 -37.329 1.00 21.12 N ATOM 528 CA LYS A 36 8.498 -19.875 -38.427 1.00 63.43 C ATOM 529 C LYS A 36 9.932 -19.428 -38.161 1.00 62.24 C ATOM 530 O LYS A 36 10.778 -19.453 -39.056 1.00 74.42 O ATOM 531 CB LYS A 36 7.601 -18.653 -38.632 1.00 42.45 C ATOM 532 CG LYS A 36 7.169 -18.451 -40.074 1.00 53.34 C ATOM 533 CD LYS A 36 5.745 -18.930 -40.302 1.00 20.41 C ATOM 534 CE LYS A 36 4.753 -17.779 -40.241 1.00 74.41 C ATOM 535 NZ LYS A 36 4.473 -17.217 -41.591 1.00 54.41 N ATOM 0 H LYS A 36 7.247 -20.258 -36.789 1.00 21.12 H new ATOM 0 HA LYS A 36 8.487 -20.481 -39.333 1.00 63.43 H new ATOM 0 HB2 LYS A 36 6.714 -18.755 -38.007 1.00 42.45 H new ATOM 0 HB3 LYS A 36 8.130 -17.763 -38.292 1.00 42.45 H new ATOM 0 HG2 LYS A 36 7.244 -17.395 -40.333 1.00 53.34 H new ATOM 0 HG3 LYS A 36 7.846 -18.991 -40.737 1.00 53.34 H new ATOM 0 HD2 LYS A 36 5.676 -19.420 -41.273 1.00 20.41 H new ATOM 0 HD3 LYS A 36 5.486 -19.675 -39.550 1.00 20.41 H new ATOM 0 HE2 LYS A 36 3.822 -18.125 -39.791 1.00 74.41 H new ATOM 0 HE3 LYS A 36 5.147 -16.994 -39.595 1.00 74.41 H new ATOM 0 HZ1 LYS A 36 3.793 -16.435 -41.507 1.00 54.41 H new ATOM 0 HZ2 LYS A 36 5.357 -16.864 -42.010 1.00 54.41 H new ATOM 0 HZ3 LYS A 36 4.074 -17.959 -42.200 1.00 54.41 H new ATOM 549 N LYS A 37 10.200 -19.020 -36.926 1.00 24.33 N ATOM 550 CA LYS A 37 11.533 -18.570 -36.540 1.00 54.03 C ATOM 551 C LYS A 37 12.473 -19.755 -36.347 1.00 33.44 C ATOM 552 O LYS A 37 13.638 -19.707 -36.740 1.00 25.52 O ATOM 553 CB LYS A 37 11.462 -17.746 -35.253 1.00 1.32 C ATOM 554 CG LYS A 37 12.424 -16.570 -35.230 1.00 33.22 C ATOM 555 CD LYS A 37 13.836 -17.011 -34.883 1.00 34.45 C ATOM 556 CE LYS A 37 14.648 -15.868 -34.293 1.00 34.53 C ATOM 557 NZ LYS A 37 15.620 -15.314 -35.275 1.00 22.52 N ATOM 0 H LYS A 37 9.512 -18.991 -36.174 1.00 24.33 H new ATOM 0 HA LYS A 37 11.925 -17.946 -37.343 1.00 54.03 H new ATOM 0 HB2 LYS A 37 10.445 -17.375 -35.124 1.00 1.32 H new ATOM 0 HB3 LYS A 37 11.674 -18.395 -34.404 1.00 1.32 H new ATOM 0 HG2 LYS A 37 12.424 -16.080 -36.204 1.00 33.22 H new ATOM 0 HG3 LYS A 37 12.083 -15.834 -34.502 1.00 33.22 H new ATOM 0 HD2 LYS A 37 13.796 -17.836 -34.171 1.00 34.45 H new ATOM 0 HD3 LYS A 37 14.331 -17.386 -35.778 1.00 34.45 H new ATOM 0 HE2 LYS A 37 13.975 -15.077 -33.963 1.00 34.53 H new ATOM 0 HE3 LYS A 37 15.183 -16.220 -33.411 1.00 34.53 H new ATOM 0 HZ1 LYS A 37 16.154 -14.537 -34.835 1.00 22.52 H new ATOM 0 HZ2 LYS A 37 16.279 -16.062 -35.572 1.00 22.52 H new ATOM 0 HZ3 LYS A 37 15.108 -14.955 -36.106 1.00 22.52 H new ATOM 571 N LYS A 38 11.958 -20.820 -35.740 1.00 4.44 N ATOM 572 CA LYS A 38 12.750 -22.019 -35.496 1.00 24.31 C ATOM 573 C LYS A 38 12.868 -22.860 -36.763 1.00 73.40 C ATOM 574 O LYS A 38 13.506 -23.913 -36.764 1.00 62.43 O ATOM 575 CB LYS A 38 12.122 -22.851 -34.375 1.00 64.13 C ATOM 576 CG LYS A 38 12.470 -22.356 -32.982 1.00 44.02 C ATOM 577 CD LYS A 38 11.513 -22.907 -31.939 1.00 73.01 C ATOM 578 CE LYS A 38 11.745 -24.391 -31.698 1.00 54.20 C ATOM 579 NZ LYS A 38 10.563 -25.208 -32.090 1.00 13.34 N ATOM 0 H LYS A 38 10.995 -20.876 -35.408 1.00 4.44 H new ATOM 0 HA LYS A 38 13.750 -21.708 -35.193 1.00 24.31 H new ATOM 0 HB2 LYS A 38 11.038 -22.845 -34.493 1.00 64.13 H new ATOM 0 HB3 LYS A 38 12.448 -23.886 -34.476 1.00 64.13 H new ATOM 0 HG2 LYS A 38 13.489 -22.652 -32.734 1.00 44.02 H new ATOM 0 HG3 LYS A 38 12.441 -21.267 -32.964 1.00 44.02 H new ATOM 0 HD2 LYS A 38 11.639 -22.361 -31.004 1.00 73.01 H new ATOM 0 HD3 LYS A 38 10.486 -22.747 -32.266 1.00 73.01 H new ATOM 0 HE2 LYS A 38 12.617 -24.719 -32.264 1.00 54.20 H new ATOM 0 HE3 LYS A 38 11.968 -24.557 -30.644 1.00 54.20 H new ATOM 0 HZ1 LYS A 38 10.761 -26.213 -31.910 1.00 13.34 H new ATOM 0 HZ2 LYS A 38 9.736 -24.913 -31.532 1.00 13.34 H new ATOM 0 HZ3 LYS A 38 10.365 -25.069 -33.102 1.00 13.34 H new ATOM 593 N HIS A 39 12.249 -22.388 -37.841 1.00 31.53 N ATOM 594 CA HIS A 39 12.286 -23.097 -39.115 1.00 41.32 C ATOM 595 C HIS A 39 13.691 -23.071 -39.710 1.00 52.23 C ATOM 596 O HIS A 39 14.577 -22.381 -39.205 1.00 14.42 O ATOM 597 CB HIS A 39 11.292 -22.476 -40.097 1.00 41.31 C ATOM 598 CG HIS A 39 10.333 -23.465 -40.684 1.00 52.31 C ATOM 599 ND1 HIS A 39 10.725 -24.688 -41.185 1.00 44.35 N ATOM 600 CD2 HIS A 39 8.990 -23.407 -40.847 1.00 2.44 C ATOM 601 CE1 HIS A 39 9.666 -25.338 -41.633 1.00 22.44 C ATOM 602 NE2 HIS A 39 8.600 -24.583 -41.438 1.00 44.12 N ATOM 0 H HIS A 39 11.716 -21.518 -37.857 1.00 31.53 H new ATOM 0 HA HIS A 39 12.006 -24.135 -38.934 1.00 41.32 H new ATOM 0 HB2 HIS A 39 10.729 -21.695 -39.586 1.00 41.31 H new ATOM 0 HB3 HIS A 39 11.844 -21.994 -40.904 1.00 41.31 H new ATOM 0 HD2 HIS A 39 8.345 -22.588 -40.565 1.00 2.44 H new ATOM 0 HE1 HIS A 39 9.671 -26.320 -42.082 1.00 22.44 H new ATOM 0 HE2 HIS A 39 7.643 -24.833 -41.686 1.00 44.12 H new