USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 509 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 63 GLN : amide:sc= -1.39 K(o=-1.4,f=-6.5!) USER MOD Set 1.2: A 66 GLN : amide:sc= 0 K(o=-1.4,f=-2) USER MOD Set 2.1: A 42 THR OG1 : rot 180:sc= 0.0304 USER MOD Set 2.2: A 48 GLN : amide:sc= 0.371 K(o=0.4,f=-0.31) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0241 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN :FLIP amide:sc= -0.275 F(o=-1.4,f=-0.28) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 161:sc= 1.16 (180deg=0.673) USER MOD Single : A 43 THR OG1 : rot -64:sc= -0.259 USER MOD Single : A 55 GLN : amide:sc= -0.164 X(o=-0.16,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 4.444 10.086 5.040 1.00 62.41 N ATOM 88 CA CYS A 8 3.116 9.749 5.431 1.00 60.13 C ATOM 89 C CYS A 8 2.225 10.034 4.233 1.00 74.44 C ATOM 90 O CYS A 8 2.739 10.248 3.128 1.00 51.10 O ATOM 91 CB CYS A 8 2.696 10.562 6.676 1.00 1.22 C ATOM 92 SG CYS A 8 1.068 10.091 7.348 1.00 11.24 S ATOM 0 HA CYS A 8 3.034 8.700 5.715 1.00 60.13 H new ATOM 0 HB2 CYS A 8 3.450 10.435 7.453 1.00 1.22 H new ATOM 0 HB3 CYS A 8 2.680 11.621 6.418 1.00 1.22 H new ATOM 97 N CYS A 9 0.939 10.024 4.403 1.00 34.31 N ATOM 98 CA CYS A 9 0.077 10.293 3.303 1.00 74.12 C ATOM 99 C CYS A 9 -0.736 11.549 3.562 1.00 52.33 C ATOM 100 O CYS A 9 -0.627 12.178 4.624 1.00 64.21 O ATOM 101 CB CYS A 9 -0.861 9.105 3.014 1.00 42.14 C ATOM 102 SG CYS A 9 -1.822 9.315 1.502 1.00 21.02 S ATOM 0 H CYS A 9 0.469 9.833 5.288 1.00 34.31 H new ATOM 0 HA CYS A 9 0.703 10.447 2.424 1.00 74.12 H new ATOM 0 HB2 CYS A 9 -0.269 8.193 2.938 1.00 42.14 H new ATOM 0 HB3 CYS A 9 -1.542 8.974 3.855 1.00 42.14 H new ATOM 107 N LEU A 10 -1.518 11.916 2.591 1.00 24.43 N ATOM 108 CA LEU A 10 -2.410 13.003 2.682 1.00 54.44 C ATOM 109 C LEU A 10 -3.769 12.459 3.064 1.00 52.54 C ATOM 110 O LEU A 10 -4.340 12.876 4.073 1.00 35.24 O ATOM 111 CB LEU A 10 -2.481 13.801 1.357 1.00 42.50 C ATOM 112 CG LEU A 10 -1.175 14.476 0.861 1.00 44.31 C ATOM 113 CD1 LEU A 10 -0.565 15.356 1.940 1.00 21.22 C ATOM 114 CD2 LEU A 10 -0.160 13.466 0.319 1.00 75.15 C ATOM 0 H LEU A 10 -1.543 11.442 1.688 1.00 24.43 H new ATOM 0 HA LEU A 10 -2.057 13.702 3.440 1.00 54.44 H new ATOM 0 HB2 LEU A 10 -2.830 13.126 0.575 1.00 42.50 H new ATOM 0 HB3 LEU A 10 -3.239 14.576 1.470 1.00 42.50 H new ATOM 0 HG LEU A 10 -1.451 15.116 0.023 1.00 44.31 H new ATOM 0 HD11 LEU A 10 0.349 15.815 1.562 1.00 21.22 H new ATOM 0 HD12 LEU A 10 -1.274 16.136 2.218 1.00 21.22 H new ATOM 0 HD13 LEU A 10 -0.331 14.750 2.815 1.00 21.22 H new ATOM 0 HD21 LEU A 10 0.735 13.992 -0.014 1.00 75.15 H new ATOM 0 HD22 LEU A 10 0.106 12.760 1.106 1.00 75.15 H new ATOM 0 HD23 LEU A 10 -0.597 12.926 -0.521 1.00 75.15 H new ATOM 126 N SER A 11 -4.274 11.479 2.277 1.00 44.12 N ATOM 127 CA SER A 11 -5.558 10.867 2.556 1.00 73.52 C ATOM 128 C SER A 11 -5.824 9.790 1.546 1.00 60.13 C ATOM 129 O SER A 11 -5.146 9.726 0.497 1.00 50.31 O ATOM 130 CB SER A 11 -6.703 11.908 2.534 1.00 60.21 C ATOM 131 OG SER A 11 -6.767 12.581 1.287 1.00 74.30 O ATOM 0 H SER A 11 -3.801 11.110 1.452 1.00 44.12 H new ATOM 0 HA SER A 11 -5.522 10.438 3.557 1.00 73.52 H new ATOM 0 HB2 SER A 11 -7.653 11.410 2.730 1.00 60.21 H new ATOM 0 HB3 SER A 11 -6.553 12.634 3.333 1.00 60.21 H new ATOM 0 HG SER A 11 -7.501 13.231 1.303 1.00 74.30 H new ATOM 137 N VAL A 12 -6.766 8.945 1.840 1.00 74.53 N ATOM 138 CA VAL A 12 -7.184 7.963 0.903 1.00 34.13 C ATOM 139 C VAL A 12 -8.570 8.386 0.455 1.00 70.32 C ATOM 140 O VAL A 12 -9.203 9.234 1.110 1.00 43.43 O ATOM 141 CB VAL A 12 -7.248 6.517 1.532 1.00 30.10 C ATOM 142 CG1 VAL A 12 -6.084 6.262 2.461 1.00 15.14 C ATOM 143 CG2 VAL A 12 -8.574 6.183 2.201 1.00 44.23 C ATOM 0 H VAL A 12 -7.260 8.922 2.732 1.00 74.53 H new ATOM 0 HA VAL A 12 -6.472 7.905 0.080 1.00 34.13 H new ATOM 0 HB VAL A 12 -7.170 5.835 0.685 1.00 30.10 H new ATOM 0 HG11 VAL A 12 -6.162 5.257 2.875 1.00 15.14 H new ATOM 0 HG12 VAL A 12 -5.150 6.355 1.907 1.00 15.14 H new ATOM 0 HG13 VAL A 12 -6.099 6.990 3.272 1.00 15.14 H new ATOM 0 HG21 VAL A 12 -8.533 5.172 2.606 1.00 44.23 H new ATOM 0 HG22 VAL A 12 -8.762 6.890 3.009 1.00 44.23 H new ATOM 0 HG23 VAL A 12 -9.378 6.247 1.468 1.00 44.23 H new ATOM 153 N THR A 13 -9.038 7.863 -0.619 1.00 23.44 N ATOM 154 CA THR A 13 -10.378 8.159 -1.021 1.00 12.42 C ATOM 155 C THR A 13 -11.249 6.950 -0.664 1.00 64.34 C ATOM 156 O THR A 13 -10.716 5.955 -0.158 1.00 63.11 O ATOM 157 CB THR A 13 -10.471 8.570 -2.530 1.00 22.54 C ATOM 158 OG1 THR A 13 -11.826 8.876 -2.907 1.00 4.43 O ATOM 159 CG2 THR A 13 -9.912 7.500 -3.438 1.00 45.33 C ATOM 0 H THR A 13 -8.525 7.233 -1.235 1.00 23.44 H new ATOM 0 HA THR A 13 -10.747 9.034 -0.486 1.00 12.42 H new ATOM 0 HB THR A 13 -9.865 9.468 -2.649 1.00 22.54 H new ATOM 0 HG1 THR A 13 -11.853 9.131 -3.853 1.00 4.43 H new ATOM 0 HG21 THR A 13 -9.995 7.823 -4.476 1.00 45.33 H new ATOM 0 HG22 THR A 13 -8.864 7.327 -3.195 1.00 45.33 H new ATOM 0 HG23 THR A 13 -10.473 6.576 -3.300 1.00 45.33 H new ATOM 167 N GLN A 14 -12.559 7.036 -0.902 1.00 75.43 N ATOM 168 CA GLN A 14 -13.496 5.960 -0.548 1.00 30.12 C ATOM 169 C GLN A 14 -13.004 4.617 -1.081 1.00 31.40 C ATOM 170 O GLN A 14 -12.944 3.626 -0.337 1.00 30.14 O ATOM 171 CB GLN A 14 -14.898 6.299 -1.023 1.00 34.13 C ATOM 172 CG GLN A 14 -15.422 7.591 -0.404 1.00 13.32 C ATOM 173 CD GLN A 14 -16.808 7.951 -0.865 1.00 42.21 C ATOM 174 OE1 GLN A 14 -17.207 7.626 -1.979 1.00 20.42 O ATOM 175 NE2 GLN A 14 -17.543 8.645 -0.032 1.00 44.51 N ATOM 0 H GLN A 14 -13.000 7.844 -1.341 1.00 75.43 H new ATOM 0 HA GLN A 14 -13.540 5.869 0.537 1.00 30.12 H new ATOM 0 HB2 GLN A 14 -14.899 6.393 -2.109 1.00 34.13 H new ATOM 0 HB3 GLN A 14 -15.572 5.480 -0.773 1.00 34.13 H new ATOM 0 HG2 GLN A 14 -15.422 7.492 0.682 1.00 13.32 H new ATOM 0 HG3 GLN A 14 -14.741 8.406 -0.650 1.00 13.32 H new ATOM 0 HE21 GLN A 14 -17.175 8.896 0.886 1.00 44.51 H new ATOM 0 HE22 GLN A 14 -18.483 8.935 -0.301 1.00 44.51 H new ATOM 184 N LYS A 15 -12.641 4.583 -2.345 1.00 44.30 N ATOM 185 CA LYS A 15 -11.927 3.462 -2.880 1.00 35.00 C ATOM 186 C LYS A 15 -10.928 3.935 -3.931 1.00 14.31 C ATOM 187 O LYS A 15 -11.303 4.215 -5.073 1.00 61.20 O ATOM 188 CB LYS A 15 -12.805 2.329 -3.413 1.00 61.23 C ATOM 189 CG LYS A 15 -11.946 1.158 -3.890 1.00 4.22 C ATOM 190 CD LYS A 15 -12.753 -0.054 -4.331 1.00 74.14 C ATOM 191 CE LYS A 15 -13.503 -0.690 -3.170 1.00 21.03 C ATOM 192 NZ LYS A 15 -14.228 -1.907 -3.589 1.00 0.12 N ATOM 0 H LYS A 15 -12.833 5.326 -3.017 1.00 44.30 H new ATOM 0 HA LYS A 15 -11.398 3.016 -2.038 1.00 35.00 H new ATOM 0 HB2 LYS A 15 -13.486 1.992 -2.632 1.00 61.23 H new ATOM 0 HB3 LYS A 15 -13.419 2.695 -4.236 1.00 61.23 H new ATOM 0 HG2 LYS A 15 -11.323 1.491 -4.721 1.00 4.22 H new ATOM 0 HG3 LYS A 15 -11.273 0.862 -3.086 1.00 4.22 H new ATOM 0 HD2 LYS A 15 -13.463 0.244 -5.102 1.00 74.14 H new ATOM 0 HD3 LYS A 15 -12.086 -0.790 -4.779 1.00 74.14 H new ATOM 0 HE2 LYS A 15 -12.800 -0.941 -2.376 1.00 21.03 H new ATOM 0 HE3 LYS A 15 -14.209 0.029 -2.755 1.00 21.03 H new ATOM 0 HZ1 LYS A 15 -14.727 -2.313 -2.772 1.00 0.12 H new ATOM 0 HZ2 LYS A 15 -14.917 -1.663 -4.329 1.00 0.12 H new ATOM 0 HZ3 LYS A 15 -13.551 -2.603 -3.962 1.00 0.12 H new ATOM 206 N PRO A 16 -9.651 4.096 -3.520 1.00 2.04 N ATOM 207 CA PRO A 16 -8.566 4.567 -4.385 1.00 41.54 C ATOM 208 C PRO A 16 -8.448 3.861 -5.757 1.00 50.34 C ATOM 209 O PRO A 16 -8.729 4.476 -6.784 1.00 33.23 O ATOM 210 CB PRO A 16 -7.301 4.385 -3.535 1.00 33.11 C ATOM 211 CG PRO A 16 -7.732 3.678 -2.296 1.00 42.15 C ATOM 212 CD PRO A 16 -9.177 3.888 -2.145 1.00 52.11 C ATOM 0 HA PRO A 16 -8.750 5.600 -4.682 1.00 41.54 H new ATOM 0 HB2 PRO A 16 -6.550 3.806 -4.073 1.00 33.11 H new ATOM 0 HB3 PRO A 16 -6.850 5.348 -3.297 1.00 33.11 H new ATOM 0 HG2 PRO A 16 -7.505 2.614 -2.363 1.00 42.15 H new ATOM 0 HG3 PRO A 16 -7.196 4.064 -1.429 1.00 42.15 H new ATOM 0 HD2 PRO A 16 -9.659 3.027 -1.682 1.00 52.11 H new ATOM 0 HD3 PRO A 16 -9.391 4.751 -1.514 1.00 52.11 H new ATOM 220 N ILE A 17 -8.046 2.601 -5.777 1.00 11.40 N ATOM 221 CA ILE A 17 -7.842 1.873 -7.043 1.00 33.51 C ATOM 222 C ILE A 17 -8.101 0.393 -6.831 1.00 54.44 C ATOM 223 O ILE A 17 -8.196 -0.045 -5.691 1.00 44.14 O ATOM 224 CB ILE A 17 -6.366 2.017 -7.633 1.00 72.33 C ATOM 225 CG1 ILE A 17 -5.239 1.428 -6.711 1.00 2.13 C ATOM 226 CG2 ILE A 17 -6.040 3.429 -8.095 1.00 43.55 C ATOM 227 CD1 ILE A 17 -5.051 2.094 -5.357 1.00 31.51 C ATOM 0 H ILE A 17 -7.852 2.052 -4.940 1.00 11.40 H new ATOM 0 HA ILE A 17 -8.539 2.316 -7.754 1.00 33.51 H new ATOM 0 HB ILE A 17 -6.376 1.386 -8.522 1.00 72.33 H new ATOM 0 HG12 ILE A 17 -5.452 0.372 -6.545 1.00 2.13 H new ATOM 0 HG13 ILE A 17 -4.294 1.482 -7.251 1.00 2.13 H new ATOM 0 HG21 ILE A 17 -5.023 3.458 -8.485 1.00 43.55 H new ATOM 0 HG22 ILE A 17 -6.738 3.726 -8.878 1.00 43.55 H new ATOM 0 HG23 ILE A 17 -6.126 4.116 -7.253 1.00 43.55 H new ATOM 0 HD11 ILE A 17 -4.245 1.598 -4.816 1.00 31.51 H new ATOM 0 HD12 ILE A 17 -4.798 3.145 -5.500 1.00 31.51 H new ATOM 0 HD13 ILE A 17 -5.974 2.018 -4.783 1.00 31.51 H new ATOM 239 N PRO A 18 -8.260 -0.396 -7.924 1.00 31.03 N ATOM 240 CA PRO A 18 -8.325 -1.852 -7.824 1.00 3.12 C ATOM 241 C PRO A 18 -7.016 -2.370 -7.235 1.00 50.04 C ATOM 242 O PRO A 18 -5.929 -2.048 -7.727 1.00 5.30 O ATOM 243 CB PRO A 18 -8.466 -2.312 -9.279 1.00 4.34 C ATOM 244 CG PRO A 18 -9.013 -1.134 -9.994 1.00 12.34 C ATOM 245 CD PRO A 18 -8.429 0.062 -9.317 1.00 25.50 C ATOM 0 HA PRO A 18 -9.137 -2.210 -7.191 1.00 3.12 H new ATOM 0 HB2 PRO A 18 -7.505 -2.616 -9.693 1.00 4.34 H new ATOM 0 HB3 PRO A 18 -9.133 -3.170 -9.360 1.00 4.34 H new ATOM 0 HG2 PRO A 18 -8.742 -1.157 -11.049 1.00 12.34 H new ATOM 0 HG3 PRO A 18 -10.102 -1.118 -9.945 1.00 12.34 H new ATOM 0 HD2 PRO A 18 -7.479 0.355 -9.764 1.00 25.50 H new ATOM 0 HD3 PRO A 18 -9.091 0.926 -9.381 1.00 25.50 H new ATOM 253 N GLY A 19 -7.113 -3.178 -6.221 1.00 71.34 N ATOM 254 CA GLY A 19 -5.939 -3.596 -5.486 1.00 61.03 C ATOM 255 C GLY A 19 -5.061 -4.614 -6.175 1.00 13.51 C ATOM 256 O GLY A 19 -4.092 -5.083 -5.606 1.00 53.41 O ATOM 0 H GLY A 19 -7.992 -3.566 -5.877 1.00 71.34 H new ATOM 0 HA2 GLY A 19 -5.337 -2.714 -5.267 1.00 61.03 H new ATOM 0 HA3 GLY A 19 -6.260 -4.009 -4.530 1.00 61.03 H new ATOM 260 N TYR A 20 -5.411 -5.002 -7.351 1.00 54.54 N ATOM 261 CA TYR A 20 -4.590 -5.904 -8.085 1.00 43.04 C ATOM 262 C TYR A 20 -3.714 -5.191 -9.135 1.00 51.21 C ATOM 263 O TYR A 20 -2.906 -5.831 -9.819 1.00 3.32 O ATOM 264 CB TYR A 20 -5.411 -7.045 -8.653 1.00 31.53 C ATOM 265 CG TYR A 20 -5.998 -7.946 -7.582 1.00 75.20 C ATOM 266 CD1 TYR A 20 -5.269 -9.014 -7.079 1.00 35.12 C ATOM 267 CD2 TYR A 20 -7.269 -7.721 -7.068 1.00 62.42 C ATOM 268 CE1 TYR A 20 -5.788 -9.836 -6.097 1.00 42.10 C ATOM 269 CE2 TYR A 20 -7.793 -8.537 -6.082 1.00 62.51 C ATOM 270 CZ TYR A 20 -7.045 -9.596 -5.602 1.00 54.43 C ATOM 271 OH TYR A 20 -7.556 -10.415 -4.615 1.00 13.11 O ATOM 0 H TYR A 20 -6.263 -4.709 -7.828 1.00 54.54 H new ATOM 0 HA TYR A 20 -3.879 -6.348 -7.388 1.00 43.04 H new ATOM 0 HB2 TYR A 20 -6.220 -6.636 -9.259 1.00 31.53 H new ATOM 0 HB3 TYR A 20 -4.784 -7.640 -9.317 1.00 31.53 H new ATOM 0 HD1 TYR A 20 -4.278 -9.206 -7.462 1.00 35.12 H new ATOM 0 HD2 TYR A 20 -7.857 -6.897 -7.444 1.00 62.42 H new ATOM 0 HE1 TYR A 20 -5.206 -10.664 -5.720 1.00 42.10 H new ATOM 0 HE2 TYR A 20 -8.781 -8.348 -5.689 1.00 62.51 H new ATOM 0 HH TYR A 20 -8.456 -10.112 -4.372 1.00 13.11 H new ATOM 281 N ILE A 21 -3.844 -3.856 -9.246 1.00 44.42 N ATOM 282 CA ILE A 21 -2.993 -3.099 -10.188 1.00 42.52 C ATOM 283 C ILE A 21 -1.814 -2.479 -9.440 1.00 33.13 C ATOM 284 O ILE A 21 -1.043 -1.698 -9.990 1.00 30.32 O ATOM 285 CB ILE A 21 -3.748 -1.975 -10.974 1.00 71.40 C ATOM 286 CG1 ILE A 21 -4.252 -0.863 -10.040 1.00 61.11 C ATOM 287 CG2 ILE A 21 -4.897 -2.562 -11.783 1.00 12.41 C ATOM 288 CD1 ILE A 21 -4.889 0.306 -10.772 1.00 21.53 C ATOM 0 H ILE A 21 -4.507 -3.292 -8.715 1.00 44.42 H new ATOM 0 HA ILE A 21 -2.654 -3.824 -10.928 1.00 42.52 H new ATOM 0 HB ILE A 21 -3.034 -1.523 -11.662 1.00 71.40 H new ATOM 0 HG12 ILE A 21 -4.979 -1.285 -9.346 1.00 61.11 H new ATOM 0 HG13 ILE A 21 -3.417 -0.495 -9.443 1.00 61.11 H new ATOM 0 HG21 ILE A 21 -5.408 -1.764 -12.321 1.00 12.41 H new ATOM 0 HG22 ILE A 21 -4.506 -3.288 -12.496 1.00 12.41 H new ATOM 0 HG23 ILE A 21 -5.600 -3.055 -11.112 1.00 12.41 H new ATOM 0 HD11 ILE A 21 -5.221 1.051 -10.049 1.00 21.53 H new ATOM 0 HD12 ILE A 21 -4.159 0.754 -11.446 1.00 21.53 H new ATOM 0 HD13 ILE A 21 -5.745 -0.048 -11.347 1.00 21.53 H new ATOM 300 N VAL A 22 -1.690 -2.835 -8.188 1.00 20.33 N ATOM 301 CA VAL A 22 -0.614 -2.362 -7.361 1.00 61.15 C ATOM 302 C VAL A 22 0.579 -3.321 -7.393 1.00 52.24 C ATOM 303 O VAL A 22 0.417 -4.550 -7.386 1.00 0.33 O ATOM 304 CB VAL A 22 -1.088 -2.027 -5.924 1.00 2.53 C ATOM 305 CG1 VAL A 22 -1.834 -3.166 -5.312 1.00 33.42 C ATOM 306 CG2 VAL A 22 0.067 -1.625 -5.051 1.00 30.02 C ATOM 0 H VAL A 22 -2.337 -3.464 -7.712 1.00 20.33 H new ATOM 0 HA VAL A 22 -0.263 -1.420 -7.783 1.00 61.15 H new ATOM 0 HB VAL A 22 -1.771 -1.181 -6.000 1.00 2.53 H new ATOM 0 HG11 VAL A 22 -2.151 -2.894 -4.305 1.00 33.42 H new ATOM 0 HG12 VAL A 22 -2.710 -3.395 -5.919 1.00 33.42 H new ATOM 0 HG13 VAL A 22 -1.187 -4.042 -5.265 1.00 33.42 H new ATOM 0 HG21 VAL A 22 -0.297 -1.396 -4.049 1.00 30.02 H new ATOM 0 HG22 VAL A 22 0.785 -2.443 -4.998 1.00 30.02 H new ATOM 0 HG23 VAL A 22 0.551 -0.744 -5.471 1.00 30.02 H new ATOM 316 N ARG A 23 1.754 -2.740 -7.465 1.00 11.10 N ATOM 317 CA ARG A 23 2.995 -3.447 -7.632 1.00 1.20 C ATOM 318 C ARG A 23 3.602 -3.742 -6.244 1.00 55.15 C ATOM 319 O ARG A 23 3.842 -4.899 -5.892 1.00 14.23 O ATOM 320 CB ARG A 23 3.923 -2.518 -8.463 1.00 2.12 C ATOM 321 CG ARG A 23 5.093 -3.175 -9.198 1.00 23.14 C ATOM 322 CD ARG A 23 6.149 -3.729 -8.278 1.00 33.32 C ATOM 323 NE ARG A 23 7.262 -4.289 -9.041 1.00 22.43 N ATOM 324 CZ ARG A 23 8.556 -4.064 -8.790 1.00 71.23 C ATOM 325 NH1 ARG A 23 8.922 -3.207 -7.843 1.00 41.13 N ATOM 326 NH2 ARG A 23 9.474 -4.651 -9.524 1.00 13.31 N ATOM 0 H ARG A 23 1.872 -1.729 -7.407 1.00 11.10 H new ATOM 0 HA ARG A 23 2.860 -4.401 -8.142 1.00 1.20 H new ATOM 0 HB2 ARG A 23 3.310 -1.999 -9.200 1.00 2.12 H new ATOM 0 HB3 ARG A 23 4.328 -1.759 -7.794 1.00 2.12 H new ATOM 0 HG2 ARG A 23 4.711 -3.980 -9.825 1.00 23.14 H new ATOM 0 HG3 ARG A 23 5.551 -2.443 -9.863 1.00 23.14 H new ATOM 0 HD2 ARG A 23 6.514 -2.940 -7.620 1.00 33.32 H new ATOM 0 HD3 ARG A 23 5.715 -4.500 -7.641 1.00 33.32 H new ATOM 0 HE ARG A 23 7.034 -4.899 -9.826 1.00 22.43 H new ATOM 0 HH11 ARG A 23 8.213 -2.714 -7.300 1.00 41.13 H new ATOM 0 HH12 ARG A 23 9.912 -3.042 -7.659 1.00 41.13 H new ATOM 0 HH21 ARG A 23 9.199 -5.276 -10.282 1.00 13.31 H new ATOM 0 HH22 ARG A 23 10.462 -4.482 -9.336 1.00 13.31 H new ATOM 340 N ASN A 24 3.813 -2.687 -5.468 1.00 73.50 N ATOM 341 CA ASN A 24 4.361 -2.775 -4.101 1.00 31.35 C ATOM 342 C ASN A 24 3.625 -1.794 -3.228 1.00 42.14 C ATOM 343 O ASN A 24 2.834 -1.004 -3.731 1.00 11.14 O ATOM 344 CB ASN A 24 5.882 -2.454 -4.024 1.00 3.21 C ATOM 345 CG ASN A 24 6.803 -3.451 -4.715 1.00 71.35 C ATOM 346 OD1 ASN A 24 7.951 -2.993 -5.120 1.00 31.23 O flip ATOM 347 ND2 ASN A 24 6.497 -4.633 -4.847 1.00 20.54 N flip ATOM 0 H ASN A 24 3.610 -1.732 -5.763 1.00 73.50 H new ATOM 0 HA ASN A 24 4.230 -3.804 -3.768 1.00 31.35 H new ATOM 0 HB2 ASN A 24 6.049 -1.469 -4.461 1.00 3.21 H new ATOM 0 HB3 ASN A 24 6.168 -2.390 -2.974 1.00 3.21 H new ATOM 0 HD21 ASN A 24 5.590 -4.964 -4.520 1.00 20.54 H new ATOM 0 HD22 ASN A 24 7.150 -5.283 -5.284 1.00 20.54 H new ATOM 354 N PHE A 25 3.879 -1.810 -1.939 1.00 62.35 N ATOM 355 CA PHE A 25 3.196 -0.902 -1.041 1.00 11.03 C ATOM 356 C PHE A 25 4.082 -0.556 0.140 1.00 31.55 C ATOM 357 O PHE A 25 5.107 -1.212 0.377 1.00 4.11 O ATOM 358 CB PHE A 25 1.895 -1.549 -0.508 1.00 44.14 C ATOM 359 CG PHE A 25 2.123 -2.751 0.383 1.00 71.24 C ATOM 360 CD1 PHE A 25 2.536 -3.957 -0.143 1.00 61.02 C ATOM 361 CD2 PHE A 25 1.934 -2.658 1.752 1.00 63.25 C ATOM 362 CE1 PHE A 25 2.753 -5.041 0.669 1.00 70.42 C ATOM 363 CE2 PHE A 25 2.149 -3.739 2.569 1.00 55.41 C ATOM 364 CZ PHE A 25 2.559 -4.929 2.027 1.00 13.33 C ATOM 0 H PHE A 25 4.548 -2.436 -1.490 1.00 62.35 H new ATOM 0 HA PHE A 25 2.957 0.004 -1.599 1.00 11.03 H new ATOM 0 HB2 PHE A 25 1.331 -0.800 0.048 1.00 44.14 H new ATOM 0 HB3 PHE A 25 1.278 -1.850 -1.355 1.00 44.14 H new ATOM 0 HD1 PHE A 25 2.691 -4.049 -1.208 1.00 61.02 H new ATOM 0 HD2 PHE A 25 1.613 -1.721 2.182 1.00 63.25 H new ATOM 0 HE1 PHE A 25 3.075 -5.980 0.244 1.00 70.42 H new ATOM 0 HE2 PHE A 25 1.996 -3.653 3.635 1.00 55.41 H new ATOM 0 HZ PHE A 25 2.730 -5.782 2.667 1.00 13.33 H new ATOM 374 N HIS A 26 3.694 0.471 0.858 1.00 60.10 N ATOM 375 CA HIS A 26 4.305 0.829 2.128 1.00 51.25 C ATOM 376 C HIS A 26 3.193 0.963 3.132 1.00 55.33 C ATOM 377 O HIS A 26 2.305 1.811 2.973 1.00 1.42 O ATOM 378 CB HIS A 26 5.131 2.137 2.082 1.00 40.05 C ATOM 379 CG HIS A 26 6.337 2.111 1.191 1.00 12.43 C ATOM 380 ND1 HIS A 26 6.818 3.227 0.551 1.00 70.24 N ATOM 381 CD2 HIS A 26 7.190 1.111 0.872 1.00 31.23 C ATOM 382 CE1 HIS A 26 7.898 2.916 -0.123 1.00 15.23 C ATOM 383 NE2 HIS A 26 8.146 1.644 0.056 1.00 23.33 N ATOM 0 H HIS A 26 2.936 1.093 0.578 1.00 60.10 H new ATOM 0 HA HIS A 26 5.016 0.047 2.396 1.00 51.25 H new ATOM 0 HB2 HIS A 26 4.478 2.947 1.756 1.00 40.05 H new ATOM 0 HB3 HIS A 26 5.455 2.377 3.095 1.00 40.05 H new ATOM 0 HD2 HIS A 26 7.127 0.084 1.201 1.00 31.23 H new ATOM 0 HE1 HIS A 26 8.484 3.595 -0.725 1.00 15.23 H new ATOM 0 HE2 HIS A 26 8.929 1.132 -0.350 1.00 23.33 H new ATOM 392 N TYR A 27 3.205 0.113 4.128 1.00 44.11 N ATOM 393 CA TYR A 27 2.164 0.082 5.111 1.00 5.23 C ATOM 394 C TYR A 27 2.499 1.042 6.226 1.00 52.11 C ATOM 395 O TYR A 27 3.548 0.908 6.873 1.00 33.44 O ATOM 396 CB TYR A 27 2.039 -1.327 5.658 1.00 51.15 C ATOM 397 CG TYR A 27 0.776 -1.533 6.410 1.00 65.44 C ATOM 398 CD1 TYR A 27 -0.409 -1.540 5.729 1.00 2.41 C ATOM 399 CD2 TYR A 27 0.754 -1.714 7.775 1.00 64.21 C ATOM 400 CE1 TYR A 27 -1.596 -1.719 6.364 1.00 35.13 C ATOM 401 CE2 TYR A 27 -0.444 -1.899 8.437 1.00 52.23 C ATOM 402 CZ TYR A 27 -1.617 -1.900 7.724 1.00 72.25 C ATOM 403 OH TYR A 27 -2.823 -2.085 8.372 1.00 63.43 O ATOM 0 H TYR A 27 3.942 -0.577 4.276 1.00 44.11 H new ATOM 0 HA TYR A 27 1.217 0.378 4.660 1.00 5.23 H new ATOM 0 HB2 TYR A 27 2.088 -2.039 4.834 1.00 51.15 H new ATOM 0 HB3 TYR A 27 2.886 -1.536 6.311 1.00 51.15 H new ATOM 0 HD1 TYR A 27 -0.401 -1.400 4.658 1.00 2.41 H new ATOM 0 HD2 TYR A 27 1.680 -1.711 8.332 1.00 64.21 H new ATOM 0 HE1 TYR A 27 -2.518 -1.719 5.802 1.00 35.13 H new ATOM 0 HE2 TYR A 27 -0.458 -2.042 9.507 1.00 52.23 H new ATOM 0 HH TYR A 27 -2.664 -2.200 9.332 1.00 63.43 H new ATOM 413 N LEU A 28 1.637 2.001 6.444 1.00 32.44 N ATOM 414 CA LEU A 28 1.848 2.993 7.419 1.00 33.44 C ATOM 415 C LEU A 28 0.601 3.172 8.266 1.00 43.12 C ATOM 416 O LEU A 28 -0.512 3.239 7.746 1.00 23.34 O ATOM 417 CB LEU A 28 2.238 4.287 6.692 1.00 55.10 C ATOM 418 CG LEU A 28 2.578 5.501 7.535 1.00 42.32 C ATOM 419 CD1 LEU A 28 3.343 6.472 6.695 1.00 43.22 C ATOM 420 CD2 LEU A 28 1.334 6.209 8.069 1.00 52.44 C ATOM 0 H LEU A 28 0.761 2.100 5.931 1.00 32.44 H new ATOM 0 HA LEU A 28 2.650 2.707 8.100 1.00 33.44 H new ATOM 0 HB2 LEU A 28 3.098 4.068 6.059 1.00 55.10 H new ATOM 0 HB3 LEU A 28 1.416 4.559 6.030 1.00 55.10 H new ATOM 0 HG LEU A 28 3.162 5.154 8.387 1.00 42.32 H new ATOM 0 HD11 LEU A 28 3.593 7.350 7.291 1.00 43.22 H new ATOM 0 HD12 LEU A 28 4.260 6.002 6.339 1.00 43.22 H new ATOM 0 HD13 LEU A 28 2.735 6.774 5.842 1.00 43.22 H new ATOM 0 HD21 LEU A 28 1.634 7.071 8.666 1.00 52.44 H new ATOM 0 HD22 LEU A 28 0.718 6.542 7.234 1.00 52.44 H new ATOM 0 HD23 LEU A 28 0.761 5.520 8.689 1.00 52.44 H new ATOM 432 N LEU A 29 0.795 3.224 9.557 1.00 71.14 N ATOM 433 CA LEU A 29 -0.272 3.480 10.508 1.00 13.21 C ATOM 434 C LEU A 29 0.190 4.558 11.461 1.00 71.31 C ATOM 435 O LEU A 29 1.277 5.113 11.288 1.00 73.22 O ATOM 436 CB LEU A 29 -0.614 2.221 11.308 1.00 42.32 C ATOM 437 CG LEU A 29 -1.033 0.999 10.507 1.00 45.25 C ATOM 438 CD1 LEU A 29 -1.348 -0.160 11.433 1.00 71.35 C ATOM 439 CD2 LEU A 29 -2.231 1.304 9.625 1.00 3.30 C ATOM 0 H LEU A 29 1.708 3.089 9.991 1.00 71.14 H new ATOM 0 HA LEU A 29 -1.164 3.792 9.964 1.00 13.21 H new ATOM 0 HB2 LEU A 29 0.255 1.953 11.909 1.00 42.32 H new ATOM 0 HB3 LEU A 29 -1.418 2.466 12.002 1.00 42.32 H new ATOM 0 HG LEU A 29 -0.199 0.721 9.863 1.00 45.25 H new ATOM 0 HD11 LEU A 29 -1.646 -1.027 10.843 1.00 71.35 H new ATOM 0 HD12 LEU A 29 -0.463 -0.408 12.020 1.00 71.35 H new ATOM 0 HD13 LEU A 29 -2.161 0.120 12.103 1.00 71.35 H new ATOM 0 HD21 LEU A 29 -2.507 0.411 9.065 1.00 3.30 H new ATOM 0 HD22 LEU A 29 -3.070 1.616 10.246 1.00 3.30 H new ATOM 0 HD23 LEU A 29 -1.977 2.104 8.930 1.00 3.30 H new ATOM 451 N ILE A 30 -0.597 4.838 12.493 1.00 60.11 N ATOM 452 CA ILE A 30 -0.215 5.854 13.463 1.00 15.05 C ATOM 453 C ILE A 30 0.988 5.368 14.265 1.00 1.40 C ATOM 454 O ILE A 30 1.811 6.164 14.712 1.00 13.14 O ATOM 455 CB ILE A 30 -1.365 6.247 14.431 1.00 34.52 C ATOM 456 CG1 ILE A 30 -2.595 6.718 13.634 1.00 54.31 C ATOM 457 CG2 ILE A 30 -0.883 7.363 15.373 1.00 31.31 C ATOM 458 CD1 ILE A 30 -3.787 7.092 14.494 1.00 51.52 C ATOM 0 H ILE A 30 -1.491 4.383 12.678 1.00 60.11 H new ATOM 0 HA ILE A 30 0.036 6.751 12.896 1.00 15.05 H new ATOM 0 HB ILE A 30 -1.650 5.376 15.022 1.00 34.52 H new ATOM 0 HG12 ILE A 30 -2.314 7.579 13.028 1.00 54.31 H new ATOM 0 HG13 ILE A 30 -2.892 5.927 12.945 1.00 54.31 H new ATOM 0 HG21 ILE A 30 -1.689 7.639 16.052 1.00 31.31 H new ATOM 0 HG22 ILE A 30 -0.028 7.009 15.949 1.00 31.31 H new ATOM 0 HG23 ILE A 30 -0.589 8.233 14.786 1.00 31.31 H new ATOM 0 HD11 ILE A 30 -4.610 7.413 13.855 1.00 51.52 H new ATOM 0 HD12 ILE A 30 -4.098 6.227 15.080 1.00 51.52 H new ATOM 0 HD13 ILE A 30 -3.511 7.905 15.165 1.00 51.52 H new ATOM 470 N LYS A 31 1.102 4.050 14.423 1.00 64.14 N ATOM 471 CA LYS A 31 2.250 3.485 15.096 1.00 40.50 C ATOM 472 C LYS A 31 3.568 3.721 14.346 1.00 71.12 C ATOM 473 O LYS A 31 4.643 3.659 14.936 1.00 53.14 O ATOM 474 CB LYS A 31 2.032 2.039 15.566 1.00 60.45 C ATOM 475 CG LYS A 31 1.621 1.069 14.521 1.00 23.43 C ATOM 476 CD LYS A 31 2.677 0.888 13.479 1.00 51.31 C ATOM 477 CE LYS A 31 2.225 -0.101 12.539 1.00 72.13 C ATOM 478 NZ LYS A 31 3.221 -0.380 11.489 1.00 41.10 N ATOM 0 H LYS A 31 0.418 3.368 14.095 1.00 64.14 H new ATOM 0 HA LYS A 31 2.360 4.051 16.021 1.00 40.50 H new ATOM 0 HB2 LYS A 31 2.956 1.683 16.021 1.00 60.45 H new ATOM 0 HB3 LYS A 31 1.273 2.043 16.348 1.00 60.45 H new ATOM 0 HG2 LYS A 31 1.401 0.108 14.985 1.00 23.43 H new ATOM 0 HG3 LYS A 31 0.701 1.413 14.049 1.00 23.43 H new ATOM 0 HD2 LYS A 31 2.873 1.832 12.971 1.00 51.31 H new ATOM 0 HD3 LYS A 31 3.613 0.573 13.939 1.00 51.31 H new ATOM 0 HE2 LYS A 31 1.994 -1.024 13.071 1.00 72.13 H new ATOM 0 HE3 LYS A 31 1.299 0.240 12.075 1.00 72.13 H new ATOM 0 HZ1 LYS A 31 3.006 -1.294 11.041 1.00 41.10 H new ATOM 0 HZ2 LYS A 31 3.190 0.373 10.772 1.00 41.10 H new ATOM 0 HZ3 LYS A 31 4.170 -0.416 11.912 1.00 41.10 H new ATOM 492 N ASP A 32 3.472 4.007 13.036 1.00 74.12 N ATOM 493 CA ASP A 32 4.658 4.371 12.240 1.00 72.31 C ATOM 494 C ASP A 32 4.992 5.836 12.462 1.00 44.23 C ATOM 495 O ASP A 32 6.032 6.333 12.021 1.00 75.42 O ATOM 496 CB ASP A 32 4.446 4.106 10.742 1.00 30.43 C ATOM 497 CG ASP A 32 4.269 2.646 10.418 1.00 65.20 C ATOM 498 OD1 ASP A 32 3.130 2.147 10.484 1.00 32.03 O ATOM 499 OD2 ASP A 32 5.267 1.968 10.092 1.00 42.50 O ATOM 0 H ASP A 32 2.598 3.994 12.511 1.00 74.12 H new ATOM 0 HA ASP A 32 5.487 3.746 12.572 1.00 72.31 H new ATOM 0 HB2 ASP A 32 3.568 4.656 10.403 1.00 30.43 H new ATOM 0 HB3 ASP A 32 5.300 4.494 10.186 1.00 30.43 H new ATOM 504 N GLY A 33 4.092 6.523 13.143 1.00 74.25 N ATOM 505 CA GLY A 33 4.286 7.900 13.501 1.00 44.04 C ATOM 506 C GLY A 33 3.736 8.868 12.490 1.00 53.20 C ATOM 507 O GLY A 33 4.480 9.414 11.663 1.00 22.23 O ATOM 0 H GLY A 33 3.205 6.132 13.460 1.00 74.25 H new ATOM 0 HA2 GLY A 33 3.813 8.086 14.465 1.00 44.04 H new ATOM 0 HA3 GLY A 33 5.352 8.087 13.628 1.00 44.04 H new ATOM 511 N CYS A 34 2.437 9.054 12.547 1.00 63.01 N ATOM 512 CA CYS A 34 1.707 10.008 11.735 1.00 61.21 C ATOM 513 C CYS A 34 0.255 9.918 12.137 1.00 43.53 C ATOM 514 O CYS A 34 -0.192 8.852 12.541 1.00 45.00 O ATOM 515 CB CYS A 34 1.853 9.719 10.234 1.00 24.12 C ATOM 516 SG CYS A 34 1.016 10.938 9.173 1.00 13.22 S ATOM 0 H CYS A 34 1.836 8.528 13.182 1.00 63.01 H new ATOM 0 HA CYS A 34 2.108 11.008 11.902 1.00 61.21 H new ATOM 0 HB2 CYS A 34 2.912 9.694 9.979 1.00 24.12 H new ATOM 0 HB3 CYS A 34 1.451 8.728 10.022 1.00 24.12 H new ATOM 521 N ARG A 35 -0.472 11.018 12.057 1.00 41.10 N ATOM 522 CA ARG A 35 -1.874 11.027 12.463 1.00 13.54 C ATOM 523 C ARG A 35 -2.774 10.305 11.468 1.00 42.02 C ATOM 524 O ARG A 35 -3.783 9.724 11.856 1.00 24.31 O ATOM 525 CB ARG A 35 -2.389 12.445 12.705 1.00 21.35 C ATOM 526 CG ARG A 35 -1.722 13.175 13.861 1.00 0.45 C ATOM 527 CD ARG A 35 -2.352 14.536 14.075 1.00 1.03 C ATOM 528 NE ARG A 35 -3.781 14.420 14.389 1.00 61.52 N ATOM 529 CZ ARG A 35 -4.684 15.395 14.265 1.00 32.22 C ATOM 530 NH1 ARG A 35 -4.323 16.605 13.835 1.00 40.41 N ATOM 531 NH2 ARG A 35 -5.952 15.150 14.574 1.00 23.11 N ATOM 0 H ARG A 35 -0.122 11.914 11.717 1.00 41.10 H new ATOM 0 HA ARG A 35 -1.914 10.481 13.405 1.00 13.54 H new ATOM 0 HB2 ARG A 35 -2.248 13.028 11.795 1.00 21.35 H new ATOM 0 HB3 ARG A 35 -3.462 12.400 12.892 1.00 21.35 H new ATOM 0 HG2 ARG A 35 -1.811 12.581 14.771 1.00 0.45 H new ATOM 0 HG3 ARG A 35 -0.657 13.290 13.658 1.00 0.45 H new ATOM 0 HD2 ARG A 35 -1.840 15.052 14.887 1.00 1.03 H new ATOM 0 HD3 ARG A 35 -2.223 15.144 13.179 1.00 1.03 H new ATOM 0 HE ARG A 35 -4.112 13.518 14.731 1.00 61.52 H new ATOM 0 HH11 ARG A 35 -3.349 16.792 13.597 1.00 40.41 H new ATOM 0 HH12 ARG A 35 -5.021 17.343 13.744 1.00 40.41 H new ATOM 0 HH21 ARG A 35 -6.227 14.224 14.902 1.00 23.11 H new ATOM 0 HH22 ARG A 35 -6.651 15.888 14.483 1.00 23.11 H new ATOM 545 N VAL A 36 -2.415 10.334 10.205 1.00 44.03 N ATOM 546 CA VAL A 36 -3.220 9.692 9.183 1.00 4.35 C ATOM 547 C VAL A 36 -2.624 8.335 8.764 1.00 2.25 C ATOM 548 O VAL A 36 -1.588 8.268 8.104 1.00 70.42 O ATOM 549 CB VAL A 36 -3.487 10.634 7.942 1.00 35.01 C ATOM 550 CG1 VAL A 36 -2.199 11.178 7.353 1.00 22.34 C ATOM 551 CG2 VAL A 36 -4.298 9.918 6.861 1.00 2.22 C ATOM 0 H VAL A 36 -1.573 10.793 9.858 1.00 44.03 H new ATOM 0 HA VAL A 36 -4.195 9.493 9.628 1.00 4.35 H new ATOM 0 HB VAL A 36 -4.070 11.477 8.313 1.00 35.01 H new ATOM 0 HG11 VAL A 36 -2.430 11.820 6.503 1.00 22.34 H new ATOM 0 HG12 VAL A 36 -1.668 11.755 8.110 1.00 22.34 H new ATOM 0 HG13 VAL A 36 -1.572 10.350 7.022 1.00 22.34 H new ATOM 0 HG21 VAL A 36 -4.463 10.594 6.022 1.00 2.22 H new ATOM 0 HG22 VAL A 36 -3.751 9.040 6.517 1.00 2.22 H new ATOM 0 HG23 VAL A 36 -5.259 9.608 7.272 1.00 2.22 H new ATOM 561 N PRO A 37 -3.253 7.225 9.185 1.00 42.23 N ATOM 562 CA PRO A 37 -2.800 5.904 8.825 1.00 30.23 C ATOM 563 C PRO A 37 -3.356 5.491 7.461 1.00 41.54 C ATOM 564 O PRO A 37 -4.579 5.558 7.214 1.00 34.40 O ATOM 565 CB PRO A 37 -3.380 5.029 9.938 1.00 73.44 C ATOM 566 CG PRO A 37 -4.626 5.723 10.371 1.00 14.21 C ATOM 567 CD PRO A 37 -4.453 7.187 10.039 1.00 42.31 C ATOM 0 HA PRO A 37 -1.716 5.828 8.737 1.00 30.23 H new ATOM 0 HB2 PRO A 37 -3.595 4.023 9.577 1.00 73.44 H new ATOM 0 HB3 PRO A 37 -2.678 4.927 10.766 1.00 73.44 H new ATOM 0 HG2 PRO A 37 -5.495 5.311 9.858 1.00 14.21 H new ATOM 0 HG3 PRO A 37 -4.792 5.587 11.440 1.00 14.21 H new ATOM 0 HD2 PRO A 37 -5.325 7.583 9.518 1.00 42.31 H new ATOM 0 HD3 PRO A 37 -4.320 7.787 10.940 1.00 42.31 H new ATOM 575 N ALA A 38 -2.481 5.041 6.597 1.00 43.44 N ATOM 576 CA ALA A 38 -2.850 4.673 5.263 1.00 5.34 C ATOM 577 C ALA A 38 -1.744 3.879 4.620 1.00 53.42 C ATOM 578 O ALA A 38 -0.573 4.114 4.886 1.00 51.51 O ATOM 579 CB ALA A 38 -3.145 5.913 4.437 1.00 64.01 C ATOM 0 H ALA A 38 -1.490 4.921 6.805 1.00 43.44 H new ATOM 0 HA ALA A 38 -3.749 4.058 5.307 1.00 5.34 H new ATOM 0 HB1 ALA A 38 -3.424 5.618 3.425 1.00 64.01 H new ATOM 0 HB2 ALA A 38 -3.965 6.467 4.893 1.00 64.01 H new ATOM 0 HB3 ALA A 38 -2.257 6.545 4.399 1.00 64.01 H new ATOM 585 N VAL A 39 -2.108 2.946 3.793 1.00 24.03 N ATOM 586 CA VAL A 39 -1.134 2.176 3.074 1.00 64.33 C ATOM 587 C VAL A 39 -1.014 2.743 1.676 1.00 21.45 C ATOM 588 O VAL A 39 -2.020 2.920 0.986 1.00 42.44 O ATOM 589 CB VAL A 39 -1.488 0.645 3.039 1.00 71.25 C ATOM 590 CG1 VAL A 39 -2.855 0.384 2.426 1.00 3.41 C ATOM 591 CG2 VAL A 39 -0.427 -0.139 2.293 1.00 41.14 C ATOM 0 H VAL A 39 -3.078 2.697 3.598 1.00 24.03 H new ATOM 0 HA VAL A 39 -0.177 2.249 3.590 1.00 64.33 H new ATOM 0 HB VAL A 39 -1.519 0.307 4.075 1.00 71.25 H new ATOM 0 HG11 VAL A 39 -3.054 -0.688 2.424 1.00 3.41 H new ATOM 0 HG12 VAL A 39 -3.620 0.894 3.012 1.00 3.41 H new ATOM 0 HG13 VAL A 39 -2.872 0.758 1.402 1.00 3.41 H new ATOM 0 HG21 VAL A 39 -0.695 -1.195 2.283 1.00 41.14 H new ATOM 0 HG22 VAL A 39 -0.357 0.227 1.269 1.00 41.14 H new ATOM 0 HG23 VAL A 39 0.535 -0.014 2.790 1.00 41.14 H new ATOM 601 N VAL A 40 0.179 3.088 1.269 1.00 22.43 N ATOM 602 CA VAL A 40 0.340 3.635 -0.025 1.00 20.00 C ATOM 603 C VAL A 40 0.566 2.512 -1.028 1.00 14.53 C ATOM 604 O VAL A 40 1.437 1.645 -0.844 1.00 75.11 O ATOM 605 CB VAL A 40 1.473 4.709 -0.100 1.00 43.11 C ATOM 606 CG1 VAL A 40 1.342 5.748 1.003 1.00 61.12 C ATOM 607 CG2 VAL A 40 2.855 4.118 -0.145 1.00 43.21 C ATOM 0 H VAL A 40 1.035 2.997 1.816 1.00 22.43 H new ATOM 0 HA VAL A 40 -0.579 4.164 -0.277 1.00 20.00 H new ATOM 0 HB VAL A 40 1.334 5.218 -1.054 1.00 43.11 H new ATOM 0 HG11 VAL A 40 2.149 6.476 0.915 1.00 61.12 H new ATOM 0 HG12 VAL A 40 0.382 6.257 0.911 1.00 61.12 H new ATOM 0 HG13 VAL A 40 1.401 5.257 1.974 1.00 61.12 H new ATOM 0 HG21 VAL A 40 3.592 4.919 -0.196 1.00 43.21 H new ATOM 0 HG22 VAL A 40 3.026 3.524 0.753 1.00 43.21 H new ATOM 0 HG23 VAL A 40 2.950 3.481 -1.024 1.00 43.21 H new ATOM 617 N PHE A 41 -0.251 2.491 -2.024 1.00 52.55 N ATOM 618 CA PHE A 41 -0.152 1.531 -3.072 1.00 21.15 C ATOM 619 C PHE A 41 0.599 2.080 -4.245 1.00 33.31 C ATOM 620 O PHE A 41 0.214 3.098 -4.810 1.00 73.21 O ATOM 621 CB PHE A 41 -1.532 1.041 -3.524 1.00 52.14 C ATOM 622 CG PHE A 41 -2.212 0.061 -2.600 1.00 13.42 C ATOM 623 CD1 PHE A 41 -1.493 -0.964 -1.996 1.00 1.33 C ATOM 624 CD2 PHE A 41 -3.571 0.127 -2.385 1.00 14.34 C ATOM 625 CE1 PHE A 41 -2.115 -1.892 -1.199 1.00 50.34 C ATOM 626 CE2 PHE A 41 -4.200 -0.796 -1.581 1.00 75.42 C ATOM 627 CZ PHE A 41 -3.467 -1.812 -0.989 1.00 0.53 C ATOM 0 H PHE A 41 -1.020 3.151 -2.136 1.00 52.55 H new ATOM 0 HA PHE A 41 0.400 0.682 -2.668 1.00 21.15 H new ATOM 0 HB2 PHE A 41 -2.182 1.907 -3.648 1.00 52.14 H new ATOM 0 HB3 PHE A 41 -1.429 0.577 -4.505 1.00 52.14 H new ATOM 0 HD1 PHE A 41 -0.427 -1.031 -2.157 1.00 1.33 H new ATOM 0 HD2 PHE A 41 -4.149 0.911 -2.852 1.00 14.34 H new ATOM 0 HE1 PHE A 41 -1.541 -2.683 -0.739 1.00 50.34 H new ATOM 0 HE2 PHE A 41 -5.264 -0.728 -1.412 1.00 75.42 H new ATOM 0 HZ PHE A 41 -3.961 -2.540 -0.363 1.00 0.53 H new ATOM 637 N THR A 42 1.660 1.418 -4.598 1.00 15.05 N ATOM 638 CA THR A 42 2.439 1.771 -5.741 1.00 11.23 C ATOM 639 C THR A 42 1.842 1.066 -6.935 1.00 42.31 C ATOM 640 O THR A 42 1.972 -0.142 -7.067 1.00 20.53 O ATOM 641 CB THR A 42 3.893 1.314 -5.556 1.00 3.35 C ATOM 642 OG1 THR A 42 4.430 1.895 -4.354 1.00 20.44 O ATOM 643 CG2 THR A 42 4.753 1.687 -6.765 1.00 70.53 C ATOM 0 H THR A 42 2.012 0.606 -4.091 1.00 15.05 H new ATOM 0 HA THR A 42 2.433 2.852 -5.880 1.00 11.23 H new ATOM 0 HB THR A 42 3.906 0.228 -5.469 1.00 3.35 H new ATOM 0 HG1 THR A 42 5.358 1.602 -4.235 1.00 20.44 H new ATOM 0 HG21 THR A 42 5.776 1.349 -6.602 1.00 70.53 H new ATOM 0 HG22 THR A 42 4.351 1.209 -7.659 1.00 70.53 H new ATOM 0 HG23 THR A 42 4.745 2.769 -6.897 1.00 70.53 H new ATOM 651 N THR A 43 1.166 1.796 -7.765 1.00 43.01 N ATOM 652 CA THR A 43 0.496 1.226 -8.900 1.00 75.14 C ATOM 653 C THR A 43 1.496 0.853 -9.995 1.00 3.00 C ATOM 654 O THR A 43 2.687 1.177 -9.891 1.00 11.31 O ATOM 655 CB THR A 43 -0.550 2.212 -9.439 1.00 72.10 C ATOM 656 OG1 THR A 43 0.086 3.467 -9.766 1.00 51.31 O ATOM 657 CG2 THR A 43 -1.641 2.444 -8.401 1.00 13.20 C ATOM 0 H THR A 43 1.060 2.807 -7.678 1.00 43.01 H new ATOM 0 HA THR A 43 -0.008 0.313 -8.582 1.00 75.14 H new ATOM 0 HB THR A 43 -1.002 1.790 -10.337 1.00 72.10 H new ATOM 0 HG1 THR A 43 0.445 3.874 -8.950 1.00 51.31 H new ATOM 0 HG21 THR A 43 -2.376 3.145 -8.796 1.00 13.20 H new ATOM 0 HG22 THR A 43 -2.130 1.498 -8.169 1.00 13.20 H new ATOM 0 HG23 THR A 43 -1.198 2.855 -7.494 1.00 13.20 H new ATOM 665 N LEU A 44 1.016 0.176 -11.044 1.00 42.43 N ATOM 666 CA LEU A 44 1.846 -0.202 -12.168 1.00 61.10 C ATOM 667 C LEU A 44 2.350 1.048 -12.879 1.00 50.31 C ATOM 668 O LEU A 44 3.397 1.039 -13.532 1.00 34.45 O ATOM 669 CB LEU A 44 1.045 -1.066 -13.127 1.00 3.45 C ATOM 670 CG LEU A 44 0.494 -2.384 -12.565 1.00 22.51 C ATOM 671 CD1 LEU A 44 -0.290 -3.130 -13.625 1.00 42.22 C ATOM 672 CD2 LEU A 44 1.612 -3.257 -12.006 1.00 54.25 C ATOM 0 H LEU A 44 0.043 -0.119 -11.127 1.00 42.43 H new ATOM 0 HA LEU A 44 2.703 -0.773 -11.810 1.00 61.10 H new ATOM 0 HB2 LEU A 44 0.207 -0.477 -13.498 1.00 3.45 H new ATOM 0 HB3 LEU A 44 1.676 -1.298 -13.985 1.00 3.45 H new ATOM 0 HG LEU A 44 -0.181 -2.142 -11.744 1.00 22.51 H new ATOM 0 HD11 LEU A 44 -0.672 -4.061 -13.207 1.00 42.22 H new ATOM 0 HD12 LEU A 44 -1.124 -2.514 -13.962 1.00 42.22 H new ATOM 0 HD13 LEU A 44 0.361 -3.352 -14.470 1.00 42.22 H new ATOM 0 HD21 LEU A 44 1.190 -4.183 -11.616 1.00 54.25 H new ATOM 0 HD22 LEU A 44 2.324 -3.488 -12.798 1.00 54.25 H new ATOM 0 HD23 LEU A 44 2.123 -2.725 -11.204 1.00 54.25 H new ATOM 684 N ARG A 45 1.585 2.110 -12.734 1.00 14.12 N ATOM 685 CA ARG A 45 1.933 3.426 -13.234 1.00 70.12 C ATOM 686 C ARG A 45 3.231 3.910 -12.575 1.00 12.25 C ATOM 687 O ARG A 45 4.052 4.595 -13.200 1.00 54.12 O ATOM 688 CB ARG A 45 0.788 4.402 -12.918 1.00 14.13 C ATOM 689 CG ARG A 45 1.024 5.831 -13.375 1.00 4.43 C ATOM 690 CD ARG A 45 1.187 5.911 -14.876 1.00 72.12 C ATOM 691 NE ARG A 45 1.412 7.276 -15.326 1.00 4.43 N ATOM 692 CZ ARG A 45 1.521 7.655 -16.595 1.00 13.35 C ATOM 693 NH1 ARG A 45 1.431 6.756 -17.575 1.00 44.44 N ATOM 694 NH2 ARG A 45 1.733 8.931 -16.880 1.00 4.25 N ATOM 0 H ARG A 45 0.685 2.083 -12.255 1.00 14.12 H new ATOM 0 HA ARG A 45 2.086 3.379 -14.312 1.00 70.12 H new ATOM 0 HB2 ARG A 45 -0.125 4.032 -13.385 1.00 14.13 H new ATOM 0 HB3 ARG A 45 0.617 4.403 -11.841 1.00 14.13 H new ATOM 0 HG2 ARG A 45 0.187 6.457 -13.065 1.00 4.43 H new ATOM 0 HG3 ARG A 45 1.916 6.227 -12.889 1.00 4.43 H new ATOM 0 HD2 ARG A 45 2.024 5.285 -15.184 1.00 72.12 H new ATOM 0 HD3 ARG A 45 0.295 5.512 -15.360 1.00 72.12 H new ATOM 0 HE ARG A 45 1.492 7.999 -14.611 1.00 4.43 H new ATOM 0 HH11 ARG A 45 1.278 5.772 -17.352 1.00 44.44 H new ATOM 0 HH12 ARG A 45 1.515 7.052 -18.548 1.00 44.44 H new ATOM 0 HH21 ARG A 45 1.812 9.615 -16.128 1.00 4.25 H new ATOM 0 HH22 ARG A 45 1.818 9.229 -17.852 1.00 4.25 H new ATOM 708 N GLY A 46 3.415 3.526 -11.326 1.00 33.31 N ATOM 709 CA GLY A 46 4.583 3.909 -10.578 1.00 41.40 C ATOM 710 C GLY A 46 4.273 4.974 -9.562 1.00 14.21 C ATOM 711 O GLY A 46 5.150 5.415 -8.820 1.00 54.33 O ATOM 0 H GLY A 46 2.758 2.942 -10.809 1.00 33.31 H new ATOM 0 HA2 GLY A 46 4.994 3.035 -10.074 1.00 41.40 H new ATOM 0 HA3 GLY A 46 5.350 4.272 -11.262 1.00 41.40 H new ATOM 715 N ARG A 47 3.027 5.382 -9.514 1.00 61.20 N ATOM 716 CA ARG A 47 2.601 6.384 -8.590 1.00 72.12 C ATOM 717 C ARG A 47 2.040 5.690 -7.373 1.00 31.22 C ATOM 718 O ARG A 47 1.567 4.560 -7.466 1.00 30.12 O ATOM 719 CB ARG A 47 1.539 7.267 -9.235 1.00 71.03 C ATOM 720 CG ARG A 47 1.055 8.404 -8.363 1.00 4.41 C ATOM 721 CD ARG A 47 0.005 9.236 -9.071 1.00 22.40 C ATOM 722 NE ARG A 47 0.523 9.852 -10.303 1.00 21.34 N ATOM 723 CZ ARG A 47 -0.241 10.337 -11.290 1.00 21.21 C ATOM 724 NH1 ARG A 47 -1.567 10.272 -11.200 1.00 12.22 N ATOM 725 NH2 ARG A 47 0.321 10.894 -12.359 1.00 53.13 N ATOM 0 H ARG A 47 2.287 5.024 -10.118 1.00 61.20 H new ATOM 0 HA ARG A 47 3.440 7.018 -8.303 1.00 72.12 H new ATOM 0 HB2 ARG A 47 1.941 7.681 -10.160 1.00 71.03 H new ATOM 0 HB3 ARG A 47 0.685 6.647 -9.508 1.00 71.03 H new ATOM 0 HG2 ARG A 47 0.641 8.004 -7.438 1.00 4.41 H new ATOM 0 HG3 ARG A 47 1.898 9.037 -8.087 1.00 4.41 H new ATOM 0 HD2 ARG A 47 -0.852 8.607 -9.313 1.00 22.40 H new ATOM 0 HD3 ARG A 47 -0.352 10.016 -8.399 1.00 22.40 H new ATOM 0 HE ARG A 47 1.535 9.914 -10.413 1.00 21.34 H new ATOM 0 HH11 ARG A 47 -2.002 9.852 -10.379 1.00 12.22 H new ATOM 0 HH12 ARG A 47 -2.148 10.642 -11.952 1.00 12.22 H new ATOM 0 HH21 ARG A 47 1.337 10.953 -12.429 1.00 53.13 H new ATOM 0 HH22 ARG A 47 -0.264 11.262 -13.109 1.00 53.13 H new ATOM 739 N GLN A 48 2.097 6.335 -6.255 1.00 54.41 N ATOM 740 CA GLN A 48 1.616 5.745 -5.044 1.00 65.14 C ATOM 741 C GLN A 48 0.364 6.458 -4.600 1.00 63.50 C ATOM 742 O GLN A 48 0.272 7.684 -4.683 1.00 50.12 O ATOM 743 CB GLN A 48 2.679 5.782 -3.962 1.00 44.32 C ATOM 744 CG GLN A 48 4.003 5.183 -4.402 1.00 34.34 C ATOM 745 CD GLN A 48 5.014 5.149 -3.301 1.00 0.32 C ATOM 746 OE1 GLN A 48 5.749 6.102 -3.090 1.00 23.25 O ATOM 747 NE2 GLN A 48 5.108 4.040 -2.625 1.00 54.31 N ATOM 0 H GLN A 48 2.474 7.277 -6.152 1.00 54.41 H new ATOM 0 HA GLN A 48 1.378 4.698 -5.229 1.00 65.14 H new ATOM 0 HB2 GLN A 48 2.840 6.815 -3.655 1.00 44.32 H new ATOM 0 HB3 GLN A 48 2.316 5.242 -3.087 1.00 44.32 H new ATOM 0 HG2 GLN A 48 3.835 4.170 -4.767 1.00 34.34 H new ATOM 0 HG3 GLN A 48 4.400 5.761 -5.236 1.00 34.34 H new ATOM 0 HE21 GLN A 48 4.478 3.264 -2.828 1.00 54.31 H new ATOM 0 HE22 GLN A 48 5.812 3.947 -1.893 1.00 54.31 H new ATOM 756 N LEU A 49 -0.586 5.706 -4.146 1.00 13.31 N ATOM 757 CA LEU A 49 -1.871 6.234 -3.739 1.00 30.24 C ATOM 758 C LEU A 49 -2.298 5.514 -2.492 1.00 73.31 C ATOM 759 O LEU A 49 -2.208 4.294 -2.429 1.00 53.40 O ATOM 760 CB LEU A 49 -2.898 6.022 -4.857 1.00 3.53 C ATOM 761 CG LEU A 49 -4.299 6.606 -4.622 1.00 53.05 C ATOM 762 CD1 LEU A 49 -4.228 8.109 -4.400 1.00 14.24 C ATOM 763 CD2 LEU A 49 -5.200 6.299 -5.798 1.00 60.12 C ATOM 0 H LEU A 49 -0.502 4.695 -4.042 1.00 13.31 H new ATOM 0 HA LEU A 49 -1.798 7.304 -3.543 1.00 30.24 H new ATOM 0 HB2 LEU A 49 -2.498 6.454 -5.774 1.00 3.53 H new ATOM 0 HB3 LEU A 49 -3.000 4.950 -5.028 1.00 3.53 H new ATOM 0 HG LEU A 49 -4.714 6.143 -3.726 1.00 53.05 H new ATOM 0 HD11 LEU A 49 -5.232 8.500 -4.236 1.00 14.24 H new ATOM 0 HD12 LEU A 49 -3.609 8.319 -3.527 1.00 14.24 H new ATOM 0 HD13 LEU A 49 -3.792 8.586 -5.277 1.00 14.24 H new ATOM 0 HD21 LEU A 49 -6.190 6.719 -5.618 1.00 60.12 H new ATOM 0 HD22 LEU A 49 -4.779 6.737 -6.703 1.00 60.12 H new ATOM 0 HD23 LEU A 49 -5.281 5.219 -5.922 1.00 60.12 H new ATOM 775 N CYS A 50 -2.735 6.236 -1.498 1.00 40.30 N ATOM 776 CA CYS A 50 -3.044 5.624 -0.251 1.00 30.34 C ATOM 777 C CYS A 50 -4.427 4.999 -0.247 1.00 60.41 C ATOM 778 O CYS A 50 -5.370 5.529 -0.853 1.00 5.41 O ATOM 779 CB CYS A 50 -2.922 6.678 0.774 1.00 42.03 C ATOM 780 SG CYS A 50 -1.426 7.639 0.511 1.00 64.31 S ATOM 0 H CYS A 50 -2.882 7.245 -1.534 1.00 40.30 H new ATOM 0 HA CYS A 50 -2.358 4.801 -0.050 1.00 30.34 H new ATOM 0 HB2 CYS A 50 -3.793 7.332 0.737 1.00 42.03 H new ATOM 0 HB3 CYS A 50 -2.903 6.228 1.767 1.00 42.03 H new ATOM 785 N ALA A 51 -4.535 3.866 0.418 1.00 23.31 N ATOM 786 CA ALA A 51 -5.778 3.157 0.559 1.00 42.01 C ATOM 787 C ALA A 51 -6.060 2.879 2.032 1.00 13.51 C ATOM 788 O ALA A 51 -5.125 2.887 2.852 1.00 23.24 O ATOM 789 CB ALA A 51 -5.753 1.890 -0.267 1.00 2.20 C ATOM 0 H ALA A 51 -3.747 3.411 0.880 1.00 23.31 H new ATOM 0 HA ALA A 51 -6.594 3.774 0.182 1.00 42.01 H new ATOM 0 HB1 ALA A 51 -6.700 1.362 -0.152 1.00 2.20 H new ATOM 0 HB2 ALA A 51 -5.604 2.143 -1.317 1.00 2.20 H new ATOM 0 HB3 ALA A 51 -4.938 1.251 0.072 1.00 2.20 H new ATOM 795 N PRO A 52 -7.346 2.637 2.398 1.00 2.32 N ATOM 796 CA PRO A 52 -7.748 2.463 3.800 1.00 60.23 C ATOM 797 C PRO A 52 -7.314 1.104 4.396 1.00 44.14 C ATOM 798 O PRO A 52 -7.866 0.068 4.058 1.00 13.44 O ATOM 799 CB PRO A 52 -9.273 2.553 3.726 1.00 71.34 C ATOM 800 CG PRO A 52 -9.610 2.025 2.369 1.00 10.31 C ATOM 801 CD PRO A 52 -8.513 2.484 1.471 1.00 22.14 C ATOM 0 HA PRO A 52 -7.281 3.203 4.451 1.00 60.23 H new ATOM 0 HB2 PRO A 52 -9.745 1.962 4.511 1.00 71.34 H new ATOM 0 HB3 PRO A 52 -9.617 3.580 3.850 1.00 71.34 H new ATOM 0 HG2 PRO A 52 -9.678 0.937 2.379 1.00 10.31 H new ATOM 0 HG3 PRO A 52 -10.575 2.402 2.031 1.00 10.31 H new ATOM 0 HD2 PRO A 52 -8.308 1.759 0.684 1.00 22.14 H new ATOM 0 HD3 PRO A 52 -8.762 3.425 0.980 1.00 22.14 H new ATOM 809 N PRO A 53 -6.334 1.101 5.324 1.00 42.44 N ATOM 810 CA PRO A 53 -5.781 -0.147 5.900 1.00 2.25 C ATOM 811 C PRO A 53 -6.776 -0.866 6.804 1.00 61.22 C ATOM 812 O PRO A 53 -6.564 -2.014 7.204 1.00 2.22 O ATOM 813 CB PRO A 53 -4.593 0.342 6.745 1.00 70.55 C ATOM 814 CG PRO A 53 -4.370 1.757 6.348 1.00 30.22 C ATOM 815 CD PRO A 53 -5.695 2.287 5.899 1.00 43.23 C ATOM 0 HA PRO A 53 -5.519 -0.861 5.119 1.00 2.25 H new ATOM 0 HB2 PRO A 53 -4.812 0.264 7.810 1.00 70.55 H new ATOM 0 HB3 PRO A 53 -3.705 -0.262 6.558 1.00 70.55 H new ATOM 0 HG2 PRO A 53 -3.983 2.338 7.185 1.00 30.22 H new ATOM 0 HG3 PRO A 53 -3.634 1.824 5.547 1.00 30.22 H new ATOM 0 HD2 PRO A 53 -6.271 2.696 6.729 1.00 43.23 H new ATOM 0 HD3 PRO A 53 -5.585 3.085 5.164 1.00 43.23 H new ATOM 823 N ASP A 54 -7.848 -0.183 7.117 1.00 74.42 N ATOM 824 CA ASP A 54 -8.862 -0.706 8.008 1.00 35.35 C ATOM 825 C ASP A 54 -9.998 -1.348 7.231 1.00 33.31 C ATOM 826 O ASP A 54 -10.914 -1.933 7.825 1.00 12.24 O ATOM 827 CB ASP A 54 -9.438 0.405 8.889 1.00 65.25 C ATOM 828 CG ASP A 54 -8.416 1.123 9.734 1.00 41.11 C ATOM 829 OD1 ASP A 54 -7.925 0.538 10.726 1.00 11.22 O ATOM 830 OD2 ASP A 54 -8.097 2.302 9.424 1.00 24.12 O ATOM 0 H ASP A 54 -8.046 0.753 6.763 1.00 74.42 H new ATOM 0 HA ASP A 54 -8.382 -1.459 8.633 1.00 35.35 H new ATOM 0 HB2 ASP A 54 -9.941 1.133 8.252 1.00 65.25 H new ATOM 0 HB3 ASP A 54 -10.196 -0.024 9.544 1.00 65.25 H new ATOM 835 N GLN A 55 -9.966 -1.237 5.917 1.00 73.23 N ATOM 836 CA GLN A 55 -11.023 -1.794 5.108 1.00 14.32 C ATOM 837 C GLN A 55 -10.637 -3.148 4.550 1.00 23.33 C ATOM 838 O GLN A 55 -9.564 -3.299 3.952 1.00 0.21 O ATOM 839 CB GLN A 55 -11.446 -0.848 3.992 1.00 52.54 C ATOM 840 CG GLN A 55 -12.047 0.458 4.491 1.00 5.22 C ATOM 841 CD GLN A 55 -13.282 0.255 5.342 1.00 15.34 C ATOM 842 OE1 GLN A 55 -13.194 0.125 6.566 1.00 33.44 O ATOM 843 NE2 GLN A 55 -14.426 0.217 4.724 1.00 73.04 N ATOM 0 H GLN A 55 -9.225 -0.770 5.394 1.00 73.23 H new ATOM 0 HA GLN A 55 -11.883 -1.931 5.763 1.00 14.32 H new ATOM 0 HB2 GLN A 55 -10.580 -0.624 3.370 1.00 52.54 H new ATOM 0 HB3 GLN A 55 -12.173 -1.353 3.356 1.00 52.54 H new ATOM 0 HG2 GLN A 55 -11.298 0.998 5.071 1.00 5.22 H new ATOM 0 HG3 GLN A 55 -12.301 1.085 3.636 1.00 5.22 H new ATOM 0 HE21 GLN A 55 -14.462 0.328 3.711 1.00 73.04 H new ATOM 0 HE22 GLN A 55 -15.287 0.076 5.253 1.00 73.04 H new ATOM 852 N PRO A 56 -11.514 -4.149 4.745 1.00 53.24 N ATOM 853 CA PRO A 56 -11.299 -5.540 4.303 1.00 22.12 C ATOM 854 C PRO A 56 -10.832 -5.706 2.848 1.00 13.35 C ATOM 855 O PRO A 56 -10.067 -6.638 2.549 1.00 14.55 O ATOM 856 CB PRO A 56 -12.669 -6.165 4.473 1.00 3.32 C ATOM 857 CG PRO A 56 -13.260 -5.437 5.620 1.00 74.15 C ATOM 858 CD PRO A 56 -12.806 -4.017 5.467 1.00 33.54 C ATOM 0 HA PRO A 56 -10.494 -5.996 4.880 1.00 22.12 H new ATOM 0 HB2 PRO A 56 -13.274 -6.050 3.574 1.00 3.32 H new ATOM 0 HB3 PRO A 56 -12.597 -7.234 4.674 1.00 3.32 H new ATOM 0 HG2 PRO A 56 -14.348 -5.505 5.610 1.00 74.15 H new ATOM 0 HG3 PRO A 56 -12.923 -5.857 6.568 1.00 74.15 H new ATOM 0 HD2 PRO A 56 -13.524 -3.423 4.902 1.00 33.54 H new ATOM 0 HD3 PRO A 56 -12.679 -3.529 6.433 1.00 33.54 H new ATOM 866 N TRP A 57 -11.287 -4.834 1.934 1.00 23.42 N ATOM 867 CA TRP A 57 -10.885 -4.964 0.525 1.00 74.04 C ATOM 868 C TRP A 57 -9.361 -4.780 0.393 1.00 45.15 C ATOM 869 O TRP A 57 -8.711 -5.433 -0.432 1.00 63.13 O ATOM 870 CB TRP A 57 -11.658 -3.986 -0.427 1.00 45.24 C ATOM 871 CG TRP A 57 -11.214 -2.542 -0.395 1.00 52.11 C ATOM 872 CD1 TRP A 57 -11.648 -1.544 0.430 1.00 3.12 C ATOM 873 CD2 TRP A 57 -10.243 -1.940 -1.265 1.00 33.50 C ATOM 874 NE1 TRP A 57 -10.991 -0.377 0.133 1.00 52.03 N ATOM 875 CE2 TRP A 57 -10.127 -0.599 -0.903 1.00 42.32 C ATOM 876 CE3 TRP A 57 -9.457 -2.418 -2.312 1.00 63.33 C ATOM 877 CZ2 TRP A 57 -9.253 0.270 -1.542 1.00 1.20 C ATOM 878 CZ3 TRP A 57 -8.595 -1.555 -2.944 1.00 24.40 C ATOM 879 CH2 TRP A 57 -8.499 -0.225 -2.556 1.00 2.13 C ATOM 0 H TRP A 57 -11.914 -4.055 2.136 1.00 23.42 H new ATOM 0 HA TRP A 57 -11.155 -5.970 0.204 1.00 74.04 H new ATOM 0 HB2 TRP A 57 -11.561 -4.353 -1.449 1.00 45.24 H new ATOM 0 HB3 TRP A 57 -12.717 -4.025 -0.174 1.00 45.24 H new ATOM 0 HD1 TRP A 57 -12.396 -1.657 1.201 1.00 3.12 H new ATOM 0 HE1 TRP A 57 -11.126 0.515 0.609 1.00 52.03 H new ATOM 0 HE3 TRP A 57 -9.525 -3.450 -2.622 1.00 63.33 H new ATOM 0 HZ2 TRP A 57 -9.176 1.305 -1.242 1.00 1.20 H new ATOM 0 HZ3 TRP A 57 -7.982 -1.917 -3.756 1.00 24.40 H new ATOM 0 HH2 TRP A 57 -7.811 0.428 -3.071 1.00 2.13 H new ATOM 890 N VAL A 58 -8.804 -3.922 1.253 1.00 24.34 N ATOM 891 CA VAL A 58 -7.381 -3.638 1.270 1.00 34.21 C ATOM 892 C VAL A 58 -6.628 -4.766 1.949 1.00 44.01 C ATOM 893 O VAL A 58 -5.578 -5.192 1.487 1.00 50.14 O ATOM 894 CB VAL A 58 -7.065 -2.286 1.987 1.00 63.42 C ATOM 895 CG1 VAL A 58 -5.576 -2.052 2.102 1.00 73.33 C ATOM 896 CG2 VAL A 58 -7.678 -1.138 1.234 1.00 32.33 C ATOM 0 H VAL A 58 -9.336 -3.408 1.955 1.00 24.34 H new ATOM 0 HA VAL A 58 -7.054 -3.552 0.234 1.00 34.21 H new ATOM 0 HB VAL A 58 -7.490 -2.346 2.989 1.00 63.42 H new ATOM 0 HG11 VAL A 58 -5.395 -1.103 2.606 1.00 73.33 H new ATOM 0 HG12 VAL A 58 -5.124 -2.860 2.677 1.00 73.33 H new ATOM 0 HG13 VAL A 58 -5.134 -2.024 1.106 1.00 73.33 H new ATOM 0 HG21 VAL A 58 -7.449 -0.203 1.746 1.00 32.33 H new ATOM 0 HG22 VAL A 58 -7.271 -1.107 0.223 1.00 32.33 H new ATOM 0 HG23 VAL A 58 -8.759 -1.270 1.186 1.00 32.33 H new ATOM 906 N GLU A 59 -7.190 -5.279 3.009 1.00 33.31 N ATOM 907 CA GLU A 59 -6.554 -6.340 3.778 1.00 71.21 C ATOM 908 C GLU A 59 -6.381 -7.616 2.938 1.00 72.40 C ATOM 909 O GLU A 59 -5.461 -8.405 3.160 1.00 54.42 O ATOM 910 CB GLU A 59 -7.353 -6.614 5.038 1.00 62.31 C ATOM 911 CG GLU A 59 -7.535 -5.379 5.900 1.00 1.44 C ATOM 912 CD GLU A 59 -8.238 -5.670 7.186 1.00 24.23 C ATOM 913 OE1 GLU A 59 -9.473 -5.670 7.206 1.00 50.11 O ATOM 914 OE2 GLU A 59 -7.553 -5.914 8.204 1.00 21.44 O ATOM 0 H GLU A 59 -8.096 -4.983 3.371 1.00 33.31 H new ATOM 0 HA GLU A 59 -5.556 -6.009 4.064 1.00 71.21 H new ATOM 0 HB2 GLU A 59 -8.332 -7.007 4.763 1.00 62.31 H new ATOM 0 HB3 GLU A 59 -6.851 -7.387 5.620 1.00 62.31 H new ATOM 0 HG2 GLU A 59 -6.559 -4.944 6.115 1.00 1.44 H new ATOM 0 HG3 GLU A 59 -8.101 -4.632 5.343 1.00 1.44 H new ATOM 921 N ARG A 60 -7.256 -7.783 1.963 1.00 25.21 N ATOM 922 CA ARG A 60 -7.222 -8.901 1.053 1.00 14.24 C ATOM 923 C ARG A 60 -6.040 -8.765 0.071 1.00 2.22 C ATOM 924 O ARG A 60 -5.296 -9.725 -0.179 1.00 10.12 O ATOM 925 CB ARG A 60 -8.561 -8.933 0.293 1.00 43.15 C ATOM 926 CG ARG A 60 -8.721 -10.007 -0.786 1.00 2.53 C ATOM 927 CD ARG A 60 -8.648 -11.437 -0.243 1.00 71.20 C ATOM 928 NE ARG A 60 -7.292 -11.823 0.170 1.00 5.12 N ATOM 929 CZ ARG A 60 -6.998 -12.707 1.127 1.00 44.42 C ATOM 930 NH1 ARG A 60 -7.968 -13.244 1.862 1.00 41.12 N ATOM 931 NH2 ARG A 60 -5.729 -13.039 1.358 1.00 54.32 N ATOM 0 H ARG A 60 -8.020 -7.132 1.783 1.00 25.21 H new ATOM 0 HA ARG A 60 -7.082 -9.831 1.604 1.00 14.24 H new ATOM 0 HB2 ARG A 60 -9.361 -9.063 1.022 1.00 43.15 H new ATOM 0 HB3 ARG A 60 -8.709 -7.959 -0.173 1.00 43.15 H new ATOM 0 HG2 ARG A 60 -9.678 -9.866 -1.288 1.00 2.53 H new ATOM 0 HG3 ARG A 60 -7.944 -9.873 -1.538 1.00 2.53 H new ATOM 0 HD2 ARG A 60 -9.322 -11.532 0.608 1.00 71.20 H new ATOM 0 HD3 ARG A 60 -9.000 -12.129 -1.008 1.00 71.20 H new ATOM 0 HE ARG A 60 -6.511 -11.380 -0.314 1.00 5.12 H new ATOM 0 HH11 ARG A 60 -8.939 -12.981 1.695 1.00 41.12 H new ATOM 0 HH12 ARG A 60 -7.740 -13.919 2.592 1.00 41.12 H new ATOM 0 HH21 ARG A 60 -4.983 -12.618 0.804 1.00 54.32 H new ATOM 0 HH22 ARG A 60 -5.503 -13.714 2.089 1.00 54.32 H new ATOM 945 N ILE A 61 -5.864 -7.569 -0.444 1.00 35.54 N ATOM 946 CA ILE A 61 -4.847 -7.290 -1.450 1.00 10.44 C ATOM 947 C ILE A 61 -3.450 -7.103 -0.864 1.00 44.14 C ATOM 948 O ILE A 61 -2.453 -7.410 -1.523 1.00 0.42 O ATOM 949 CB ILE A 61 -5.246 -6.103 -2.332 1.00 1.03 C ATOM 950 CG1 ILE A 61 -5.599 -4.901 -1.457 1.00 72.33 C ATOM 951 CG2 ILE A 61 -6.412 -6.503 -3.237 1.00 24.22 C ATOM 952 CD1 ILE A 61 -6.036 -3.681 -2.196 1.00 61.14 C ATOM 0 H ILE A 61 -6.420 -6.756 -0.181 1.00 35.54 H new ATOM 0 HA ILE A 61 -4.793 -8.179 -2.078 1.00 10.44 H new ATOM 0 HB ILE A 61 -4.408 -5.817 -2.968 1.00 1.03 H new ATOM 0 HG12 ILE A 61 -6.393 -5.193 -0.770 1.00 72.33 H new ATOM 0 HG13 ILE A 61 -4.730 -4.646 -0.850 1.00 72.33 H new ATOM 0 HG21 ILE A 61 -6.694 -5.656 -3.863 1.00 24.22 H new ATOM 0 HG22 ILE A 61 -6.112 -7.338 -3.870 1.00 24.22 H new ATOM 0 HG23 ILE A 61 -7.263 -6.800 -2.624 1.00 24.22 H new ATOM 0 HD11 ILE A 61 -6.263 -2.887 -1.485 1.00 61.14 H new ATOM 0 HD12 ILE A 61 -5.238 -3.354 -2.863 1.00 61.14 H new ATOM 0 HD13 ILE A 61 -6.927 -3.910 -2.781 1.00 61.14 H new ATOM 964 N ILE A 62 -3.376 -6.597 0.359 1.00 11.32 N ATOM 965 CA ILE A 62 -2.094 -6.483 1.072 1.00 72.42 C ATOM 966 C ILE A 62 -1.403 -7.843 1.145 1.00 63.50 C ATOM 967 O ILE A 62 -0.215 -7.950 0.861 1.00 54.52 O ATOM 968 CB ILE A 62 -2.255 -5.898 2.510 1.00 61.22 C ATOM 969 CG1 ILE A 62 -2.762 -4.456 2.449 1.00 13.11 C ATOM 970 CG2 ILE A 62 -0.935 -5.968 3.288 1.00 54.30 C ATOM 971 CD1 ILE A 62 -2.953 -3.814 3.806 1.00 42.22 C ATOM 0 H ILE A 62 -4.182 -6.257 0.884 1.00 11.32 H new ATOM 0 HA ILE A 62 -1.480 -5.785 0.502 1.00 72.42 H new ATOM 0 HB ILE A 62 -2.990 -6.505 3.038 1.00 61.22 H new ATOM 0 HG12 ILE A 62 -2.057 -3.858 1.871 1.00 13.11 H new ATOM 0 HG13 ILE A 62 -3.711 -4.437 1.913 1.00 13.11 H new ATOM 0 HG21 ILE A 62 -1.078 -5.553 4.286 1.00 54.30 H new ATOM 0 HG22 ILE A 62 -0.615 -7.007 3.369 1.00 54.30 H new ATOM 0 HG23 ILE A 62 -0.172 -5.394 2.763 1.00 54.30 H new ATOM 0 HD11 ILE A 62 -3.314 -2.793 3.678 1.00 42.22 H new ATOM 0 HD12 ILE A 62 -3.681 -4.387 4.380 1.00 42.22 H new ATOM 0 HD13 ILE A 62 -2.002 -3.798 4.338 1.00 42.22 H new ATOM 983 N GLN A 63 -2.169 -8.882 1.479 1.00 74.31 N ATOM 984 CA GLN A 63 -1.636 -10.243 1.567 1.00 73.33 C ATOM 985 C GLN A 63 -1.070 -10.672 0.219 1.00 41.15 C ATOM 986 O GLN A 63 0.001 -11.274 0.142 1.00 41.00 O ATOM 987 CB GLN A 63 -2.724 -11.226 2.012 1.00 61.31 C ATOM 988 CG GLN A 63 -3.363 -10.921 3.373 1.00 70.42 C ATOM 989 CD GLN A 63 -2.385 -10.966 4.549 1.00 30.41 C ATOM 990 OE1 GLN A 63 -1.204 -10.681 4.410 1.00 34.33 O ATOM 991 NE2 GLN A 63 -2.875 -11.321 5.706 1.00 72.41 N ATOM 0 H GLN A 63 -3.163 -8.807 1.694 1.00 74.31 H new ATOM 0 HA GLN A 63 -0.838 -10.250 2.310 1.00 73.33 H new ATOM 0 HB2 GLN A 63 -3.509 -11.242 1.256 1.00 61.31 H new ATOM 0 HB3 GLN A 63 -2.295 -12.227 2.046 1.00 61.31 H new ATOM 0 HG2 GLN A 63 -3.821 -9.933 3.333 1.00 70.42 H new ATOM 0 HG3 GLN A 63 -4.165 -11.637 3.554 1.00 70.42 H new ATOM 0 HE21 GLN A 63 -3.865 -11.553 5.791 1.00 72.41 H new ATOM 0 HE22 GLN A 63 -2.268 -11.366 6.525 1.00 72.41 H new ATOM 1000 N ARG A 64 -1.791 -10.315 -0.838 1.00 14.22 N ATOM 1001 CA ARG A 64 -1.393 -10.605 -2.206 1.00 53.22 C ATOM 1002 C ARG A 64 -0.029 -9.972 -2.495 1.00 71.20 C ATOM 1003 O ARG A 64 0.839 -10.590 -3.116 1.00 11.34 O ATOM 1004 CB ARG A 64 -2.508 -10.109 -3.182 1.00 52.21 C ATOM 1005 CG ARG A 64 -2.300 -10.373 -4.688 1.00 75.04 C ATOM 1006 CD ARG A 64 -1.276 -9.446 -5.347 1.00 61.53 C ATOM 1007 NE ARG A 64 -1.128 -9.722 -6.787 1.00 2.24 N ATOM 1008 CZ ARG A 64 -0.639 -8.867 -7.700 1.00 21.45 C ATOM 1009 NH1 ARG A 64 -0.304 -7.620 -7.354 1.00 32.33 N ATOM 1010 NH2 ARG A 64 -0.506 -9.252 -8.960 1.00 75.24 N ATOM 0 H ARG A 64 -2.675 -9.812 -0.766 1.00 14.22 H new ATOM 0 HA ARG A 64 -1.282 -11.679 -2.353 1.00 53.22 H new ATOM 0 HB2 ARG A 64 -3.448 -10.574 -2.885 1.00 52.21 H new ATOM 0 HB3 ARG A 64 -2.626 -9.035 -3.041 1.00 52.21 H new ATOM 0 HG2 ARG A 64 -1.980 -11.406 -4.824 1.00 75.04 H new ATOM 0 HG3 ARG A 64 -3.256 -10.265 -5.201 1.00 75.04 H new ATOM 0 HD2 ARG A 64 -1.582 -8.409 -5.206 1.00 61.53 H new ATOM 0 HD3 ARG A 64 -0.311 -9.563 -4.854 1.00 61.53 H new ATOM 0 HE ARG A 64 -1.422 -10.641 -7.119 1.00 2.24 H new ATOM 0 HH11 ARG A 64 -0.419 -7.310 -6.389 1.00 32.33 H new ATOM 0 HH12 ARG A 64 0.067 -6.978 -8.055 1.00 32.33 H new ATOM 0 HH21 ARG A 64 -0.775 -10.197 -9.236 1.00 75.24 H new ATOM 0 HH22 ARG A 64 -0.135 -8.604 -9.655 1.00 75.24 H new ATOM 1024 N LEU A 65 0.170 -8.755 -2.038 1.00 61.23 N ATOM 1025 CA LEU A 65 1.435 -8.099 -2.240 1.00 70.11 C ATOM 1026 C LEU A 65 2.510 -8.618 -1.310 1.00 71.43 C ATOM 1027 O LEU A 65 3.654 -8.741 -1.712 1.00 42.30 O ATOM 1028 CB LEU A 65 1.313 -6.598 -2.150 1.00 63.24 C ATOM 1029 CG LEU A 65 0.460 -5.935 -3.217 1.00 11.21 C ATOM 1030 CD1 LEU A 65 0.453 -4.453 -3.007 1.00 71.15 C ATOM 1031 CD2 LEU A 65 0.981 -6.266 -4.603 1.00 4.35 C ATOM 0 H LEU A 65 -0.523 -8.207 -1.529 1.00 61.23 H new ATOM 0 HA LEU A 65 1.746 -8.344 -3.256 1.00 70.11 H new ATOM 0 HB2 LEU A 65 0.900 -6.345 -1.174 1.00 63.24 H new ATOM 0 HB3 LEU A 65 2.314 -6.169 -2.194 1.00 63.24 H new ATOM 0 HG LEU A 65 -0.559 -6.314 -3.137 1.00 11.21 H new ATOM 0 HD11 LEU A 65 -0.160 -3.980 -3.774 1.00 71.15 H new ATOM 0 HD12 LEU A 65 0.042 -4.227 -2.023 1.00 71.15 H new ATOM 0 HD13 LEU A 65 1.472 -4.072 -3.070 1.00 71.15 H new ATOM 0 HD21 LEU A 65 0.355 -5.781 -5.352 1.00 4.35 H new ATOM 0 HD22 LEU A 65 2.007 -5.910 -4.701 1.00 4.35 H new ATOM 0 HD23 LEU A 65 0.956 -7.345 -4.753 1.00 4.35 H new ATOM 1043 N GLN A 66 2.151 -8.956 -0.077 1.00 53.43 N ATOM 1044 CA GLN A 66 3.144 -9.479 0.871 1.00 4.22 C ATOM 1045 C GLN A 66 3.704 -10.805 0.422 1.00 52.04 C ATOM 1046 O GLN A 66 4.785 -11.176 0.803 1.00 72.22 O ATOM 1047 CB GLN A 66 2.616 -9.590 2.300 1.00 50.01 C ATOM 1048 CG GLN A 66 2.230 -8.271 2.920 1.00 2.31 C ATOM 1049 CD GLN A 66 1.830 -8.396 4.373 1.00 35.43 C ATOM 1050 OE1 GLN A 66 1.336 -9.426 4.809 1.00 13.23 O ATOM 1051 NE2 GLN A 66 2.040 -7.349 5.130 1.00 53.43 N ATOM 0 H GLN A 66 1.202 -8.882 0.290 1.00 53.43 H new ATOM 0 HA GLN A 66 3.947 -8.742 0.880 1.00 4.22 H new ATOM 0 HB2 GLN A 66 1.748 -10.249 2.304 1.00 50.01 H new ATOM 0 HB3 GLN A 66 3.377 -10.062 2.921 1.00 50.01 H new ATOM 0 HG2 GLN A 66 3.067 -7.578 2.838 1.00 2.31 H new ATOM 0 HG3 GLN A 66 1.403 -7.839 2.357 1.00 2.31 H new ATOM 0 HE21 GLN A 66 2.454 -6.506 4.732 1.00 53.43 H new ATOM 0 HE22 GLN A 66 1.789 -7.376 6.118 1.00 53.43 H new ATOM 1060 N ARG A 67 2.958 -11.531 -0.351 1.00 30.02 N ATOM 1061 CA ARG A 67 3.459 -12.778 -0.876 1.00 35.13 C ATOM 1062 C ARG A 67 4.274 -12.560 -2.148 1.00 32.04 C ATOM 1063 O ARG A 67 5.247 -13.249 -2.379 1.00 32.35 O ATOM 1064 CB ARG A 67 2.328 -13.778 -1.122 1.00 20.32 C ATOM 1065 CG ARG A 67 1.467 -14.140 0.103 1.00 14.45 C ATOM 1066 CD ARG A 67 2.241 -14.848 1.226 1.00 50.40 C ATOM 1067 NE ARG A 67 3.227 -13.990 1.904 1.00 71.10 N ATOM 1068 CZ ARG A 67 3.637 -14.153 3.166 1.00 61.22 C ATOM 1069 NH1 ARG A 67 3.179 -15.164 3.901 1.00 23.43 N ATOM 1070 NH2 ARG A 67 4.517 -13.317 3.688 1.00 24.24 N ATOM 0 H ARG A 67 2.008 -11.291 -0.635 1.00 30.02 H new ATOM 0 HA ARG A 67 4.121 -13.201 -0.121 1.00 35.13 H new ATOM 0 HB2 ARG A 67 1.674 -13.373 -1.894 1.00 20.32 H new ATOM 0 HB3 ARG A 67 2.761 -14.695 -1.520 1.00 20.32 H new ATOM 0 HG2 ARG A 67 1.021 -13.229 0.502 1.00 14.45 H new ATOM 0 HG3 ARG A 67 0.647 -14.782 -0.219 1.00 14.45 H new ATOM 0 HD2 ARG A 67 1.531 -15.222 1.964 1.00 50.40 H new ATOM 0 HD3 ARG A 67 2.754 -15.715 0.810 1.00 50.40 H new ATOM 0 HE ARG A 67 3.626 -13.216 1.373 1.00 71.10 H new ATOM 0 HH11 ARG A 67 2.510 -15.822 3.502 1.00 23.43 H new ATOM 0 HH12 ARG A 67 3.497 -15.280 4.863 1.00 23.43 H new ATOM 0 HH21 ARG A 67 4.884 -12.547 3.128 1.00 24.24 H new ATOM 0 HH22 ARG A 67 4.830 -13.441 4.651 1.00 24.24 H new