USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=5 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 USER MOD Single : A 28 ASN : amide:sc= -0.324 X(o=-0.32,f=-0.078) USER MOD Single : A 29 GLN : amide:sc= -1.25 K(o=-1.3,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) USER MOD Single : A 36 LYS NZ :NH3+ -149:sc= -0.0973 (180deg=-0.651) USER MOD Single : A 37 LYS NZ :NH3+ -160:sc= -0.129 (180deg=-0.616) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 170 N VAL A 13 -2.036 -13.996 -10.325 1.00 70.34 N ATOM 171 CA VAL A 13 -2.395 -13.422 -11.617 1.00 2.24 C ATOM 172 C VAL A 13 -1.473 -13.930 -12.719 1.00 42.33 C ATOM 173 O VAL A 13 -1.887 -14.082 -13.868 1.00 34.11 O ATOM 174 CB VAL A 13 -2.336 -11.883 -11.582 1.00 34.01 C ATOM 175 CG1 VAL A 13 -3.004 -11.295 -12.816 1.00 21.31 C ATOM 176 CG2 VAL A 13 -2.985 -11.354 -10.312 1.00 32.13 C ATOM 0 HA VAL A 13 -3.417 -13.735 -11.830 1.00 2.24 H new ATOM 0 HB VAL A 13 -1.290 -11.577 -11.583 1.00 34.01 H new ATOM 0 HG11 VAL A 13 -2.953 -10.207 -12.774 1.00 21.31 H new ATOM 0 HG12 VAL A 13 -2.491 -11.648 -13.711 1.00 21.31 H new ATOM 0 HG13 VAL A 13 -4.048 -11.608 -12.849 1.00 21.31 H new ATOM 0 HG21 VAL A 13 -2.934 -10.265 -10.304 1.00 32.13 H new ATOM 0 HG22 VAL A 13 -4.028 -11.669 -10.278 1.00 32.13 H new ATOM 0 HG23 VAL A 13 -2.458 -11.748 -9.443 1.00 32.13 H new ATOM 186 N ALA A 14 -0.220 -14.191 -12.362 1.00 3.32 N ATOM 187 CA ALA A 14 0.761 -14.684 -13.320 1.00 62.34 C ATOM 188 C ALA A 14 0.375 -16.065 -13.840 1.00 15.10 C ATOM 189 O ALA A 14 0.257 -16.274 -15.048 1.00 13.34 O ATOM 190 CB ALA A 14 2.144 -14.725 -12.687 1.00 40.21 C ATOM 0 H ALA A 14 0.140 -14.069 -11.415 1.00 3.32 H new ATOM 0 HA ALA A 14 0.781 -13.998 -14.167 1.00 62.34 H new ATOM 0 HB1 ALA A 14 2.866 -15.095 -13.415 1.00 40.21 H new ATOM 0 HB2 ALA A 14 2.429 -13.722 -12.371 1.00 40.21 H new ATOM 0 HB3 ALA A 14 2.129 -15.387 -11.822 1.00 40.21 H new ATOM 196 N TYR A 15 0.179 -17.004 -12.921 1.00 62.12 N ATOM 197 CA TYR A 15 -0.191 -18.366 -13.287 1.00 71.02 C ATOM 198 C TYR A 15 -1.572 -18.400 -13.935 1.00 42.34 C ATOM 199 O TYR A 15 -1.880 -19.299 -14.718 1.00 15.52 O ATOM 200 CB TYR A 15 -0.172 -19.271 -12.054 1.00 52.11 C ATOM 201 CG TYR A 15 0.446 -20.627 -12.308 1.00 34.41 C ATOM 202 CD1 TYR A 15 -0.308 -21.668 -12.835 1.00 71.45 C ATOM 203 CD2 TYR A 15 1.784 -20.868 -12.021 1.00 12.52 C ATOM 204 CE1 TYR A 15 0.252 -22.909 -13.068 1.00 62.41 C ATOM 205 CE2 TYR A 15 2.353 -22.105 -12.252 1.00 31.04 C ATOM 206 CZ TYR A 15 1.583 -23.123 -12.775 1.00 11.22 C ATOM 207 OH TYR A 15 2.145 -24.357 -13.006 1.00 62.25 O ATOM 0 H TYR A 15 0.270 -16.847 -11.917 1.00 62.12 H new ATOM 0 HA TYR A 15 0.539 -18.732 -14.009 1.00 71.02 H new ATOM 0 HB2 TYR A 15 0.380 -18.773 -11.257 1.00 52.11 H new ATOM 0 HB3 TYR A 15 -1.193 -19.407 -11.698 1.00 52.11 H new ATOM 0 HD1 TYR A 15 -1.350 -21.504 -13.067 1.00 71.45 H new ATOM 0 HD2 TYR A 15 2.390 -20.074 -11.610 1.00 12.52 H new ATOM 0 HE1 TYR A 15 -0.349 -23.708 -13.477 1.00 62.41 H new ATOM 0 HE2 TYR A 15 3.395 -22.274 -12.024 1.00 31.04 H new ATOM 0 HH TYR A 15 3.090 -24.340 -12.747 1.00 62.25 H new ATOM 217 N TRP A 16 -2.397 -17.414 -13.604 1.00 54.43 N ATOM 218 CA TRP A 16 -3.746 -17.329 -14.154 1.00 43.21 C ATOM 219 C TRP A 16 -3.718 -16.798 -15.583 1.00 74.43 C ATOM 220 O TRP A 16 -4.182 -17.462 -16.511 1.00 1.20 O ATOM 221 CB TRP A 16 -4.620 -16.428 -13.279 1.00 65.34 C ATOM 222 CG TRP A 16 -6.081 -16.529 -13.597 1.00 21.33 C ATOM 223 CD1 TRP A 16 -6.675 -16.300 -14.805 1.00 20.32 C ATOM 224 CD2 TRP A 16 -7.132 -16.884 -12.691 1.00 42.33 C ATOM 225 NE1 TRP A 16 -8.032 -16.491 -14.705 1.00 51.20 N ATOM 226 CE2 TRP A 16 -8.338 -16.850 -13.419 1.00 25.10 C ATOM 227 CE3 TRP A 16 -7.172 -17.228 -11.338 1.00 23.04 C ATOM 228 CZ2 TRP A 16 -9.567 -17.147 -12.836 1.00 42.32 C ATOM 229 CZ3 TRP A 16 -8.393 -17.522 -10.761 1.00 5.24 C ATOM 230 CH2 TRP A 16 -9.576 -17.480 -11.509 1.00 73.52 C ATOM 0 H TRP A 16 -2.157 -16.662 -12.958 1.00 54.43 H new ATOM 0 HA TRP A 16 -4.170 -18.333 -14.167 1.00 43.21 H new ATOM 0 HB2 TRP A 16 -4.464 -16.689 -12.232 1.00 65.34 H new ATOM 0 HB3 TRP A 16 -4.299 -15.393 -13.401 1.00 65.34 H new ATOM 0 HD1 TRP A 16 -6.155 -16.011 -15.706 1.00 20.32 H new ATOM 0 HE1 TRP A 16 -8.703 -16.383 -15.466 1.00 51.20 H new ATOM 0 HE3 TRP A 16 -6.265 -17.264 -10.753 1.00 23.04 H new ATOM 0 HZ2 TRP A 16 -10.481 -17.116 -13.411 1.00 42.32 H new ATOM 0 HZ3 TRP A 16 -8.435 -17.789 -9.715 1.00 5.24 H new ATOM 0 HH2 TRP A 16 -10.514 -17.715 -11.029 1.00 73.52 H new ATOM 241 N VAL A 17 -3.172 -15.599 -15.755 1.00 12.45 N ATOM 242 CA VAL A 17 -3.083 -14.980 -17.072 1.00 35.02 C ATOM 243 C VAL A 17 -2.370 -15.894 -18.061 1.00 73.45 C ATOM 244 O VAL A 17 -2.844 -16.110 -19.176 1.00 72.11 O ATOM 245 CB VAL A 17 -2.342 -13.631 -17.010 1.00 31.43 C ATOM 246 CG1 VAL A 17 -2.188 -13.042 -18.403 1.00 41.14 C ATOM 247 CG2 VAL A 17 -3.073 -12.664 -16.091 1.00 24.14 C ATOM 0 H VAL A 17 -2.784 -15.036 -14.998 1.00 12.45 H new ATOM 0 HA VAL A 17 -4.105 -14.809 -17.411 1.00 35.02 H new ATOM 0 HB VAL A 17 -1.346 -13.802 -16.602 1.00 31.43 H new ATOM 0 HG11 VAL A 17 -1.662 -12.089 -18.339 1.00 41.14 H new ATOM 0 HG12 VAL A 17 -1.618 -13.730 -19.028 1.00 41.14 H new ATOM 0 HG13 VAL A 17 -3.173 -12.884 -18.842 1.00 41.14 H new ATOM 0 HG21 VAL A 17 -2.536 -11.716 -16.059 1.00 24.14 H new ATOM 0 HG22 VAL A 17 -4.082 -12.497 -16.468 1.00 24.14 H new ATOM 0 HG23 VAL A 17 -3.126 -13.085 -15.087 1.00 24.14 H new ATOM 257 N GLY A 18 -1.227 -16.431 -17.645 1.00 41.25 N ATOM 258 CA GLY A 18 -0.466 -17.317 -18.507 1.00 53.32 C ATOM 259 C GLY A 18 -1.230 -18.577 -18.862 1.00 22.45 C ATOM 260 O GLY A 18 -1.059 -19.131 -19.948 1.00 34.32 O ATOM 0 H GLY A 18 -0.814 -16.268 -16.726 1.00 41.25 H new ATOM 0 HA2 GLY A 18 -0.199 -16.788 -19.422 1.00 53.32 H new ATOM 0 HA3 GLY A 18 0.466 -17.588 -18.012 1.00 53.32 H new ATOM 264 N LYS A 19 -2.073 -19.034 -17.942 1.00 75.23 N ATOM 265 CA LYS A 19 -2.866 -20.238 -18.162 1.00 33.04 C ATOM 266 C LYS A 19 -4.041 -19.954 -19.092 1.00 14.34 C ATOM 267 O LYS A 19 -4.389 -20.777 -19.938 1.00 22.14 O ATOM 268 CB LYS A 19 -3.379 -20.786 -16.828 1.00 22.02 C ATOM 269 CG LYS A 19 -2.419 -21.756 -16.160 1.00 15.33 C ATOM 270 CD LYS A 19 -2.500 -23.139 -16.784 1.00 1.22 C ATOM 271 CE LYS A 19 -1.779 -24.176 -15.936 1.00 15.32 C ATOM 272 NZ LYS A 19 -1.945 -25.551 -16.482 1.00 64.14 N ATOM 0 H LYS A 19 -2.225 -18.589 -17.037 1.00 75.23 H new ATOM 0 HA LYS A 19 -2.225 -20.984 -18.633 1.00 33.04 H new ATOM 0 HB2 LYS A 19 -3.570 -19.953 -16.152 1.00 22.02 H new ATOM 0 HB3 LYS A 19 -4.333 -21.287 -16.993 1.00 22.02 H new ATOM 0 HG2 LYS A 19 -1.400 -21.377 -16.244 1.00 15.33 H new ATOM 0 HG3 LYS A 19 -2.648 -21.822 -15.096 1.00 15.33 H new ATOM 0 HD2 LYS A 19 -3.545 -23.426 -16.901 1.00 1.22 H new ATOM 0 HD3 LYS A 19 -2.062 -23.115 -17.782 1.00 1.22 H new ATOM 0 HE2 LYS A 19 -0.718 -23.931 -15.886 1.00 15.32 H new ATOM 0 HE3 LYS A 19 -2.162 -24.141 -14.916 1.00 15.32 H new ATOM 0 HZ1 LYS A 19 -1.439 -26.228 -15.876 1.00 64.14 H new ATOM 0 HZ2 LYS A 19 -2.956 -25.795 -16.506 1.00 64.14 H new ATOM 0 HZ3 LYS A 19 -1.556 -25.591 -17.446 1.00 64.14 H new ATOM 286 N ALA A 20 -4.648 -18.783 -18.930 1.00 14.53 N ATOM 287 CA ALA A 20 -5.782 -18.389 -19.757 1.00 42.32 C ATOM 288 C ALA A 20 -5.336 -18.057 -21.177 1.00 42.41 C ATOM 289 O ALA A 20 -5.811 -18.654 -22.144 1.00 11.21 O ATOM 290 CB ALA A 20 -6.501 -17.200 -19.136 1.00 60.33 C ATOM 0 H ALA A 20 -4.373 -18.090 -18.233 1.00 14.53 H new ATOM 0 HA ALA A 20 -6.473 -19.231 -19.808 1.00 42.32 H new ATOM 0 HB1 ALA A 20 -7.345 -16.917 -19.764 1.00 60.33 H new ATOM 0 HB2 ALA A 20 -6.862 -17.471 -18.144 1.00 60.33 H new ATOM 0 HB3 ALA A 20 -5.811 -16.360 -19.055 1.00 60.33 H new ATOM 296 N LEU A 21 -4.421 -17.101 -21.296 1.00 51.44 N ATOM 297 CA LEU A 21 -3.911 -16.688 -22.599 1.00 61.24 C ATOM 298 C LEU A 21 -3.072 -17.795 -23.231 1.00 1.43 C ATOM 299 O LEU A 21 -2.953 -17.877 -24.452 1.00 44.04 O ATOM 300 CB LEU A 21 -3.075 -15.414 -22.462 1.00 34.30 C ATOM 301 CG LEU A 21 -1.635 -15.604 -21.986 1.00 21.43 C ATOM 302 CD1 LEU A 21 -0.701 -15.794 -23.171 1.00 74.42 C ATOM 303 CD2 LEU A 21 -1.192 -14.419 -21.140 1.00 62.32 C ATOM 0 H LEU A 21 -4.017 -16.597 -20.506 1.00 51.44 H new ATOM 0 HA LEU A 21 -4.763 -16.487 -23.248 1.00 61.24 H new ATOM 0 HB2 LEU A 21 -3.053 -14.912 -23.429 1.00 34.30 H new ATOM 0 HB3 LEU A 21 -3.581 -14.744 -21.766 1.00 34.30 H new ATOM 0 HG LEU A 21 -1.592 -16.502 -21.369 1.00 21.43 H new ATOM 0 HD11 LEU A 21 0.320 -15.928 -22.812 1.00 74.42 H new ATOM 0 HD12 LEU A 21 -1.005 -16.675 -23.736 1.00 74.42 H new ATOM 0 HD13 LEU A 21 -0.747 -14.916 -23.815 1.00 74.42 H new ATOM 0 HD21 LEU A 21 -0.164 -14.572 -20.810 1.00 62.32 H new ATOM 0 HD22 LEU A 21 -1.251 -13.506 -21.733 1.00 62.32 H new ATOM 0 HD23 LEU A 21 -1.843 -14.329 -20.270 1.00 62.32 H new ATOM 355 N SER A 25 -5.661 -24.100 -28.009 1.00 41.24 N ATOM 356 CA SER A 25 -5.992 -23.295 -29.179 1.00 40.42 C ATOM 357 C SER A 25 -4.983 -22.165 -29.365 1.00 21.43 C ATOM 358 O SER A 25 -4.245 -22.133 -30.350 1.00 11.12 O ATOM 359 CB SER A 25 -7.402 -22.717 -29.044 1.00 50.44 C ATOM 360 OG SER A 25 -8.018 -22.574 -30.312 1.00 73.45 O ATOM 0 HA SER A 25 -5.954 -23.941 -30.056 1.00 40.42 H new ATOM 0 HB2 SER A 25 -8.007 -23.369 -28.414 1.00 50.44 H new ATOM 0 HB3 SER A 25 -7.355 -21.748 -28.548 1.00 50.44 H new ATOM 0 HG SER A 25 -8.919 -22.204 -30.198 1.00 73.45 H new ATOM 366 N ASP A 26 -4.957 -21.241 -28.411 1.00 21.33 N ATOM 367 CA ASP A 26 -4.038 -20.110 -28.467 1.00 33.12 C ATOM 368 C ASP A 26 -2.605 -20.584 -28.685 1.00 60.35 C ATOM 369 O ASP A 26 -1.863 -20.007 -29.481 1.00 35.21 O ATOM 370 CB ASP A 26 -4.126 -19.290 -27.179 1.00 14.21 C ATOM 371 CG ASP A 26 -5.559 -19.025 -26.758 1.00 44.22 C ATOM 372 OD1 ASP A 26 -6.428 -18.920 -27.648 1.00 32.20 O ATOM 373 OD2 ASP A 26 -5.810 -18.921 -25.539 1.00 23.10 O ATOM 0 H ASP A 26 -5.562 -21.253 -27.590 1.00 21.33 H new ATOM 0 HA ASP A 26 -4.326 -19.481 -29.310 1.00 33.12 H new ATOM 0 HB2 ASP A 26 -3.607 -19.818 -26.379 1.00 14.21 H new ATOM 0 HB3 ASP A 26 -3.610 -18.340 -27.320 1.00 14.21 H new ATOM 378 N VAL A 27 -2.221 -21.639 -27.973 1.00 43.12 N ATOM 379 CA VAL A 27 -0.876 -22.191 -28.089 1.00 53.01 C ATOM 380 C VAL A 27 -0.647 -22.793 -29.471 1.00 4.22 C ATOM 381 O VAL A 27 0.467 -22.768 -29.992 1.00 43.03 O ATOM 382 CB VAL A 27 -0.619 -23.271 -27.022 1.00 32.15 C ATOM 383 CG1 VAL A 27 0.819 -23.760 -27.093 1.00 23.55 C ATOM 384 CG2 VAL A 27 -0.941 -22.736 -25.634 1.00 51.14 C ATOM 0 H VAL A 27 -2.822 -22.128 -27.310 1.00 43.12 H new ATOM 0 HA VAL A 27 -0.180 -21.366 -27.935 1.00 53.01 H new ATOM 0 HB VAL A 27 -1.276 -24.118 -27.222 1.00 32.15 H new ATOM 0 HG11 VAL A 27 0.982 -24.523 -26.332 1.00 23.55 H new ATOM 0 HG12 VAL A 27 1.011 -24.184 -28.079 1.00 23.55 H new ATOM 0 HG13 VAL A 27 1.497 -22.924 -26.920 1.00 23.55 H new ATOM 0 HG21 VAL A 27 -0.754 -23.512 -24.892 1.00 51.14 H new ATOM 0 HG22 VAL A 27 -0.311 -21.872 -25.422 1.00 51.14 H new ATOM 0 HG23 VAL A 27 -1.989 -22.440 -25.592 1.00 51.14 H new ATOM 394 N ASN A 28 -1.709 -23.333 -30.059 1.00 30.10 N ATOM 395 CA ASN A 28 -1.623 -23.942 -31.381 1.00 54.04 C ATOM 396 C ASN A 28 -1.128 -22.934 -32.414 1.00 2.44 C ATOM 397 O ASN A 28 -0.225 -23.226 -33.197 1.00 74.43 O ATOM 398 CB ASN A 28 -2.988 -24.491 -31.802 1.00 53.44 C ATOM 399 CG ASN A 28 -2.972 -25.995 -31.996 1.00 11.41 C ATOM 400 OD1 ASN A 28 -3.881 -26.698 -31.555 1.00 72.11 O ATOM 401 ND2 ASN A 28 -1.935 -26.495 -32.658 1.00 11.23 N ATOM 0 H ASN A 28 -2.639 -23.361 -29.641 1.00 30.10 H new ATOM 0 HA ASN A 28 -0.908 -24.763 -31.329 1.00 54.04 H new ATOM 0 HB2 ASN A 28 -3.729 -24.233 -31.046 1.00 53.44 H new ATOM 0 HB3 ASN A 28 -3.299 -24.011 -32.730 1.00 53.44 H new ATOM 0 HD21 ASN A 28 -1.869 -27.500 -32.819 1.00 11.23 H new ATOM 0 HD22 ASN A 28 -1.204 -25.874 -33.006 1.00 11.23 H new ATOM 408 N GLN A 29 -1.724 -21.746 -32.406 1.00 54.13 N ATOM 409 CA GLN A 29 -1.343 -20.695 -33.342 1.00 13.50 C ATOM 410 C GLN A 29 0.053 -20.167 -33.029 1.00 61.20 C ATOM 411 O GLN A 29 0.886 -20.019 -33.923 1.00 31.22 O ATOM 412 CB GLN A 29 -2.356 -19.549 -33.295 1.00 72.20 C ATOM 413 CG GLN A 29 -3.470 -19.680 -34.321 1.00 52.11 C ATOM 414 CD GLN A 29 -4.222 -20.991 -34.202 1.00 52.24 C ATOM 415 OE1 GLN A 29 -4.513 -21.646 -35.204 1.00 1.13 O ATOM 416 NE2 GLN A 29 -4.542 -21.381 -32.974 1.00 63.20 N ATOM 0 H GLN A 29 -2.472 -21.487 -31.762 1.00 54.13 H new ATOM 0 HA GLN A 29 -1.334 -21.122 -34.345 1.00 13.50 H new ATOM 0 HB2 GLN A 29 -2.795 -19.504 -32.298 1.00 72.20 H new ATOM 0 HB3 GLN A 29 -1.833 -18.606 -33.457 1.00 72.20 H new ATOM 0 HG2 GLN A 29 -4.169 -18.852 -34.200 1.00 52.11 H new ATOM 0 HG3 GLN A 29 -3.048 -19.597 -35.323 1.00 52.11 H new ATOM 0 HE21 GLN A 29 -4.281 -20.807 -32.172 1.00 63.20 H new ATOM 0 HE22 GLN A 29 -5.049 -22.255 -32.832 1.00 63.20 H new ATOM 425 N ALA A 30 0.302 -19.885 -31.754 1.00 72.04 N ATOM 426 CA ALA A 30 1.598 -19.376 -31.324 1.00 12.35 C ATOM 427 C ALA A 30 2.703 -20.392 -31.590 1.00 1.20 C ATOM 428 O ALA A 30 3.876 -20.033 -31.700 1.00 34.41 O ATOM 429 CB ALA A 30 1.557 -19.012 -29.847 1.00 4.03 C ATOM 0 H ALA A 30 -0.377 -20.001 -31.001 1.00 72.04 H new ATOM 0 HA ALA A 30 1.819 -18.479 -31.903 1.00 12.35 H new ATOM 0 HB1 ALA A 30 2.531 -18.633 -29.538 1.00 4.03 H new ATOM 0 HB2 ALA A 30 0.801 -18.245 -29.682 1.00 4.03 H new ATOM 0 HB3 ALA A 30 1.310 -19.897 -29.261 1.00 4.03 H new ATOM 435 N SER A 31 2.322 -21.661 -31.692 1.00 72.11 N ATOM 436 CA SER A 31 3.282 -22.730 -31.941 1.00 51.02 C ATOM 437 C SER A 31 3.787 -22.682 -33.380 1.00 2.10 C ATOM 438 O SER A 31 4.915 -23.084 -33.667 1.00 51.31 O ATOM 439 CB SER A 31 2.646 -24.092 -31.657 1.00 74.04 C ATOM 440 OG SER A 31 3.139 -25.080 -32.546 1.00 34.25 O ATOM 0 H SER A 31 1.355 -21.974 -31.606 1.00 72.11 H new ATOM 0 HA SER A 31 4.130 -22.586 -31.271 1.00 51.02 H new ATOM 0 HB2 SER A 31 2.854 -24.387 -30.629 1.00 74.04 H new ATOM 0 HB3 SER A 31 1.563 -24.019 -31.754 1.00 74.04 H new ATOM 0 HG SER A 31 2.719 -25.942 -32.343 1.00 34.25 H new ATOM 446 N ARG A 32 2.944 -22.187 -34.280 1.00 70.54 N ATOM 447 CA ARG A 32 3.303 -22.088 -35.690 1.00 4.52 C ATOM 448 C ARG A 32 4.198 -20.877 -35.938 1.00 50.41 C ATOM 449 O ARG A 32 5.150 -20.945 -36.716 1.00 24.44 O ATOM 450 CB ARG A 32 2.044 -21.991 -36.553 1.00 44.44 C ATOM 451 CG ARG A 32 2.328 -21.657 -38.009 1.00 5.12 C ATOM 452 CD ARG A 32 1.885 -20.243 -38.353 1.00 25.50 C ATOM 453 NE ARG A 32 0.466 -20.034 -38.083 1.00 13.24 N ATOM 454 CZ ARG A 32 -0.505 -20.437 -38.895 1.00 44.24 C ATOM 455 NH1 ARG A 32 -0.210 -21.068 -40.023 1.00 45.15 N ATOM 456 NH2 ARG A 32 -1.773 -20.209 -38.580 1.00 72.21 N ATOM 0 H ARG A 32 2.008 -21.848 -34.058 1.00 70.54 H new ATOM 0 HA ARG A 32 3.854 -22.988 -35.964 1.00 4.52 H new ATOM 0 HB2 ARG A 32 1.507 -22.938 -36.504 1.00 44.44 H new ATOM 0 HB3 ARG A 32 1.386 -21.229 -36.136 1.00 44.44 H new ATOM 0 HG2 ARG A 32 3.395 -21.763 -38.206 1.00 5.12 H new ATOM 0 HG3 ARG A 32 1.812 -22.368 -38.654 1.00 5.12 H new ATOM 0 HD2 ARG A 32 2.473 -19.529 -37.777 1.00 25.50 H new ATOM 0 HD3 ARG A 32 2.087 -20.046 -39.406 1.00 25.50 H new ATOM 0 HE ARG A 32 0.205 -19.552 -37.223 1.00 13.24 H new ATOM 0 HH11 ARG A 32 0.764 -21.245 -40.269 1.00 45.15 H new ATOM 0 HH12 ARG A 32 -0.957 -21.377 -40.645 1.00 45.15 H new ATOM 0 HH21 ARG A 32 -2.004 -19.724 -37.713 1.00 72.21 H new ATOM 0 HH22 ARG A 32 -2.517 -20.519 -39.205 1.00 72.21 H new ATOM 470 N ILE A 33 3.884 -19.770 -35.273 1.00 45.34 N ATOM 471 CA ILE A 33 4.660 -18.545 -35.422 1.00 1.52 C ATOM 472 C ILE A 33 6.050 -18.696 -34.813 1.00 32.53 C ATOM 473 O ILE A 33 6.994 -18.020 -35.218 1.00 54.42 O ATOM 474 CB ILE A 33 3.951 -17.346 -34.763 1.00 64.31 C ATOM 475 CG1 ILE A 33 2.556 -17.160 -35.361 1.00 54.54 C ATOM 476 CG2 ILE A 33 4.780 -16.082 -34.933 1.00 41.23 C ATOM 477 CD1 ILE A 33 1.666 -16.246 -34.547 1.00 22.41 C ATOM 0 H ILE A 33 3.098 -19.696 -34.627 1.00 45.34 H new ATOM 0 HA ILE A 33 4.753 -18.359 -36.492 1.00 1.52 H new ATOM 0 HB ILE A 33 3.845 -17.546 -33.697 1.00 64.31 H new ATOM 0 HG12 ILE A 33 2.653 -16.756 -36.369 1.00 54.54 H new ATOM 0 HG13 ILE A 33 2.076 -18.134 -35.452 1.00 54.54 H new ATOM 0 HG21 ILE A 33 4.266 -15.244 -34.462 1.00 41.23 H new ATOM 0 HG22 ILE A 33 5.754 -16.220 -34.464 1.00 41.23 H new ATOM 0 HG23 ILE A 33 4.915 -15.875 -35.995 1.00 41.23 H new ATOM 0 HD11 ILE A 33 0.693 -16.160 -35.031 1.00 22.41 H new ATOM 0 HD12 ILE A 33 1.539 -16.659 -33.546 1.00 22.41 H new ATOM 0 HD13 ILE A 33 2.124 -15.260 -34.477 1.00 22.41 H new ATOM 489 N ASN A 34 6.168 -19.591 -33.837 1.00 73.52 N ATOM 490 CA ASN A 34 7.443 -19.834 -33.172 1.00 51.14 C ATOM 491 C ASN A 34 8.461 -20.420 -34.146 1.00 31.53 C ATOM 492 O ASN A 34 9.549 -19.873 -34.327 1.00 32.24 O ATOM 493 CB ASN A 34 7.251 -20.780 -31.986 1.00 23.34 C ATOM 494 CG ASN A 34 7.620 -20.133 -30.665 1.00 32.04 C ATOM 495 OD1 ASN A 34 8.669 -20.423 -30.090 1.00 21.22 O ATOM 496 ND2 ASN A 34 6.756 -19.251 -30.177 1.00 15.32 N ATOM 0 H ASN A 34 5.396 -20.160 -33.489 1.00 73.52 H new ATOM 0 HA ASN A 34 7.823 -18.879 -32.808 1.00 51.14 H new ATOM 0 HB2 ASN A 34 6.212 -21.107 -31.950 1.00 23.34 H new ATOM 0 HB3 ASN A 34 7.860 -21.672 -32.134 1.00 23.34 H new ATOM 0 HD21 ASN A 34 6.950 -18.783 -29.291 1.00 15.32 H new ATOM 0 HD22 ASN A 34 5.898 -19.041 -30.688 1.00 15.32 H new ATOM 503 N ARG A 35 8.100 -21.537 -34.770 1.00 55.40 N ATOM 504 CA ARG A 35 8.981 -22.198 -35.724 1.00 41.14 C ATOM 505 C ARG A 35 9.292 -21.280 -36.903 1.00 65.32 C ATOM 506 O ARG A 35 10.333 -21.411 -37.548 1.00 4.44 O ATOM 507 CB ARG A 35 8.343 -23.494 -36.228 1.00 14.31 C ATOM 508 CG ARG A 35 6.909 -23.322 -36.702 1.00 34.14 C ATOM 509 CD ARG A 35 6.379 -24.593 -37.346 1.00 71.42 C ATOM 510 NE ARG A 35 6.992 -24.844 -38.648 1.00 2.42 N ATOM 511 CZ ARG A 35 6.647 -24.202 -39.758 1.00 52.05 C ATOM 512 NH1 ARG A 35 5.698 -23.276 -39.726 1.00 21.45 N ATOM 513 NH2 ARG A 35 7.251 -24.485 -40.905 1.00 63.52 N ATOM 0 H ARG A 35 7.203 -22.003 -34.631 1.00 55.40 H new ATOM 0 HA ARG A 35 9.914 -22.435 -35.214 1.00 41.14 H new ATOM 0 HB2 ARG A 35 8.943 -23.890 -37.048 1.00 14.31 H new ATOM 0 HB3 ARG A 35 8.366 -24.235 -35.429 1.00 14.31 H new ATOM 0 HG2 ARG A 35 6.276 -23.049 -35.858 1.00 34.14 H new ATOM 0 HG3 ARG A 35 6.857 -22.501 -37.417 1.00 34.14 H new ATOM 0 HD2 ARG A 35 6.569 -25.440 -36.687 1.00 71.42 H new ATOM 0 HD3 ARG A 35 5.298 -24.516 -37.463 1.00 71.42 H new ATOM 0 HE ARG A 35 7.725 -25.551 -38.708 1.00 2.42 H new ATOM 0 HH11 ARG A 35 5.231 -23.055 -38.847 1.00 21.45 H new ATOM 0 HH12 ARG A 35 5.436 -22.785 -40.581 1.00 21.45 H new ATOM 0 HH21 ARG A 35 7.981 -25.196 -40.935 1.00 63.52 H new ATOM 0 HH22 ARG A 35 6.985 -23.991 -41.757 1.00 63.52 H new ATOM 527 N LYS A 36 8.383 -20.352 -37.180 1.00 72.31 N ATOM 528 CA LYS A 36 8.559 -19.412 -38.280 1.00 40.33 C ATOM 529 C LYS A 36 9.679 -18.422 -37.976 1.00 14.44 C ATOM 530 O LYS A 36 10.505 -18.118 -38.837 1.00 33.14 O ATOM 531 CB LYS A 36 7.255 -18.657 -38.547 1.00 12.11 C ATOM 532 CG LYS A 36 6.844 -18.650 -40.009 1.00 42.33 C ATOM 533 CD LYS A 36 7.424 -17.454 -40.745 1.00 44.25 C ATOM 534 CE LYS A 36 6.330 -16.583 -41.344 1.00 21.12 C ATOM 535 NZ LYS A 36 5.431 -17.361 -42.241 1.00 41.40 N ATOM 0 H LYS A 36 7.516 -20.231 -36.657 1.00 72.31 H new ATOM 0 HA LYS A 36 8.831 -19.980 -39.170 1.00 40.33 H new ATOM 0 HB2 LYS A 36 6.457 -19.107 -37.956 1.00 12.11 H new ATOM 0 HB3 LYS A 36 7.364 -17.628 -38.204 1.00 12.11 H new ATOM 0 HG2 LYS A 36 7.180 -19.570 -40.487 1.00 42.33 H new ATOM 0 HG3 LYS A 36 5.757 -18.631 -40.082 1.00 42.33 H new ATOM 0 HD2 LYS A 36 8.028 -16.861 -40.058 1.00 44.25 H new ATOM 0 HD3 LYS A 36 8.089 -17.800 -41.536 1.00 44.25 H new ATOM 0 HE2 LYS A 36 5.743 -16.134 -40.542 1.00 21.12 H new ATOM 0 HE3 LYS A 36 6.783 -15.765 -41.904 1.00 21.12 H new ATOM 0 HZ1 LYS A 36 5.073 -16.742 -42.996 1.00 41.40 H new ATOM 0 HZ2 LYS A 36 5.960 -18.151 -42.663 1.00 41.40 H new ATOM 0 HZ3 LYS A 36 4.631 -17.735 -41.692 1.00 41.40 H new ATOM 549 N LYS A 37 9.701 -17.922 -36.745 1.00 4.33 N ATOM 550 CA LYS A 37 10.721 -16.968 -36.324 1.00 50.15 C ATOM 551 C LYS A 37 12.042 -17.674 -36.039 1.00 23.42 C ATOM 552 O LYS A 37 13.110 -17.198 -36.426 1.00 14.12 O ATOM 553 CB LYS A 37 10.257 -16.209 -35.079 1.00 74.13 C ATOM 554 CG LYS A 37 9.308 -15.063 -35.384 1.00 41.41 C ATOM 555 CD LYS A 37 10.052 -13.851 -35.919 1.00 41.43 C ATOM 556 CE LYS A 37 9.110 -12.881 -36.616 1.00 31.00 C ATOM 557 NZ LYS A 37 8.469 -13.493 -37.813 1.00 21.44 N ATOM 0 H LYS A 37 9.024 -18.162 -36.021 1.00 4.33 H new ATOM 0 HA LYS A 37 10.876 -16.259 -37.137 1.00 50.15 H new ATOM 0 HB2 LYS A 37 9.765 -16.906 -34.401 1.00 74.13 H new ATOM 0 HB3 LYS A 37 11.130 -15.818 -34.556 1.00 74.13 H new ATOM 0 HG2 LYS A 37 8.567 -15.388 -36.114 1.00 41.41 H new ATOM 0 HG3 LYS A 37 8.765 -14.788 -34.480 1.00 41.41 H new ATOM 0 HD2 LYS A 37 10.558 -13.342 -35.099 1.00 41.43 H new ATOM 0 HD3 LYS A 37 10.824 -14.175 -36.617 1.00 41.43 H new ATOM 0 HE2 LYS A 37 8.339 -12.558 -35.917 1.00 31.00 H new ATOM 0 HE3 LYS A 37 9.662 -11.990 -36.915 1.00 31.00 H new ATOM 0 HZ1 LYS A 37 8.117 -12.742 -38.441 1.00 21.44 H new ATOM 0 HZ2 LYS A 37 9.167 -14.072 -38.323 1.00 21.44 H new ATOM 0 HZ3 LYS A 37 7.675 -14.093 -37.513 1.00 21.44 H new ATOM 571 N LYS A 38 11.964 -18.814 -35.360 1.00 71.25 N ATOM 572 CA LYS A 38 13.153 -19.589 -35.025 1.00 52.10 C ATOM 573 C LYS A 38 13.634 -20.395 -36.227 1.00 70.02 C ATOM 574 O LYS A 38 14.633 -21.111 -36.148 1.00 11.13 O ATOM 575 CB LYS A 38 12.861 -20.527 -33.852 1.00 30.40 C ATOM 576 CG LYS A 38 13.928 -20.501 -32.772 1.00 3.33 C ATOM 577 CD LYS A 38 13.322 -20.293 -31.394 1.00 1.01 C ATOM 578 CE LYS A 38 14.270 -20.746 -30.294 1.00 11.01 C ATOM 579 NZ LYS A 38 13.589 -21.622 -29.301 1.00 72.41 N ATOM 0 H LYS A 38 11.089 -19.222 -35.031 1.00 71.25 H new ATOM 0 HA LYS A 38 13.941 -18.893 -34.738 1.00 52.10 H new ATOM 0 HB2 LYS A 38 11.902 -20.255 -33.410 1.00 30.40 H new ATOM 0 HB3 LYS A 38 12.761 -21.545 -34.228 1.00 30.40 H new ATOM 0 HG2 LYS A 38 14.486 -21.437 -32.788 1.00 3.33 H new ATOM 0 HG3 LYS A 38 14.640 -19.703 -32.982 1.00 3.33 H new ATOM 0 HD2 LYS A 38 13.081 -19.239 -31.257 1.00 1.01 H new ATOM 0 HD3 LYS A 38 12.386 -20.846 -31.320 1.00 1.01 H new ATOM 0 HE2 LYS A 38 15.109 -21.283 -30.736 1.00 11.01 H new ATOM 0 HE3 LYS A 38 14.681 -19.873 -29.787 1.00 11.01 H new ATOM 0 HZ1 LYS A 38 14.268 -21.909 -28.568 1.00 72.41 H new ATOM 0 HZ2 LYS A 38 12.804 -21.102 -28.860 1.00 72.41 H new ATOM 0 HZ3 LYS A 38 13.219 -22.467 -29.780 1.00 72.41 H new ATOM 593 N HIS A 39 12.918 -20.273 -37.341 1.00 22.13 N ATOM 594 CA HIS A 39 13.274 -20.989 -38.561 1.00 21.35 C ATOM 595 C HIS A 39 13.362 -22.491 -38.303 1.00 53.42 C ATOM 596 O HIS A 39 13.018 -22.965 -37.220 1.00 73.32 O ATOM 597 CB HIS A 39 14.606 -20.475 -39.109 1.00 33.43 C ATOM 598 CG HIS A 39 15.054 -21.182 -40.351 1.00 5.50 C ATOM 599 ND1 HIS A 39 14.480 -20.970 -41.586 1.00 52.34 N ATOM 600 CD2 HIS A 39 16.030 -22.100 -40.544 1.00 1.31 C ATOM 601 CE1 HIS A 39 15.081 -21.728 -42.485 1.00 63.42 C ATOM 602 NE2 HIS A 39 16.026 -22.424 -41.878 1.00 43.44 N ATOM 0 H HIS A 39 12.088 -19.685 -37.424 1.00 22.13 H new ATOM 0 HA HIS A 39 12.493 -20.810 -39.300 1.00 21.35 H new ATOM 0 HB2 HIS A 39 14.516 -19.409 -39.320 1.00 33.43 H new ATOM 0 HB3 HIS A 39 15.372 -20.585 -38.342 1.00 33.43 H new ATOM 0 HD2 HIS A 39 16.689 -22.503 -39.789 1.00 1.31 H new ATOM 0 HE1 HIS A 39 14.841 -21.772 -43.537 1.00 63.42 H new ATOM 0 HE2 HIS A 39 16.651 -23.093 -42.328 1.00 43.44 H new