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 26 HIS : no HE2:sc= 1.1 K(o=2,f=-6.3!) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc=-0.00898 USER MOD Set 1.3: A 48 GLN : amide:sc= 0.946 K(o=2,f=-0.54) USER MOD Single : A 11 SER OG : rot -0:sc= 1.11 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0399 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.79) 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= -1.23 F(o=-2.2!,f=-1.2) USER MOD Single : A 27 TYR OH : rot 180:sc= -1.28 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -76:sc= 1.05 USER MOD Single : A 55 GLN : amide:sc= -0.0251 X(o=-0.025,f=-0.047) USER MOD Single : A 63 GLN : amide:sc= -0.531 K(o=-0.53,f=-4.4!) USER MOD Single : A 66 GLN : amide:sc= -0.439 K(o=-0.44,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 4.341 10.184 3.802 1.00 72.12 N ATOM 88 CA CYS A 8 3.177 9.677 4.421 1.00 30.30 C ATOM 89 C CYS A 8 2.041 9.972 3.499 1.00 32.14 C ATOM 90 O CYS A 8 2.240 10.647 2.472 1.00 21.42 O ATOM 91 CB CYS A 8 2.963 10.319 5.800 1.00 44.20 C ATOM 92 SG CYS A 8 2.765 12.150 5.801 1.00 33.11 S ATOM 0 HA CYS A 8 3.261 8.604 4.595 1.00 30.30 H new ATOM 0 HB2 CYS A 8 2.077 9.875 6.254 1.00 44.20 H new ATOM 0 HB3 CYS A 8 3.810 10.062 6.436 1.00 44.20 H new ATOM 97 N CYS A 9 0.879 9.512 3.807 1.00 21.35 N ATOM 98 CA CYS A 9 -0.188 9.716 2.901 1.00 11.41 C ATOM 99 C CYS A 9 -1.083 10.852 3.374 1.00 21.41 C ATOM 100 O CYS A 9 -0.869 11.408 4.453 1.00 50.22 O ATOM 101 CB CYS A 9 -0.961 8.435 2.696 1.00 52.24 C ATOM 102 SG CYS A 9 -1.370 8.174 0.962 1.00 70.42 S ATOM 0 H CYS A 9 0.649 9.003 4.661 1.00 21.35 H new ATOM 0 HA CYS A 9 0.222 10.008 1.934 1.00 11.41 H new ATOM 0 HB2 CYS A 9 -0.374 7.593 3.062 1.00 52.24 H new ATOM 0 HB3 CYS A 9 -1.877 8.465 3.286 1.00 52.24 H new ATOM 107 N LEU A 10 -2.060 11.209 2.571 1.00 14.13 N ATOM 108 CA LEU A 10 -2.944 12.297 2.907 1.00 14.12 C ATOM 109 C LEU A 10 -4.169 11.748 3.650 1.00 51.11 C ATOM 110 O LEU A 10 -4.353 12.027 4.831 1.00 62.51 O ATOM 111 CB LEU A 10 -3.324 13.084 1.608 1.00 73.10 C ATOM 112 CG LEU A 10 -4.110 14.428 1.730 1.00 53.10 C ATOM 113 CD1 LEU A 10 -5.539 14.241 2.210 1.00 21.25 C ATOM 114 CD2 LEU A 10 -3.370 15.403 2.638 1.00 24.42 C ATOM 0 H LEU A 10 -2.261 10.759 1.678 1.00 14.13 H new ATOM 0 HA LEU A 10 -2.450 13.002 3.576 1.00 14.12 H new ATOM 0 HB2 LEU A 10 -2.400 13.293 1.070 1.00 73.10 H new ATOM 0 HB3 LEU A 10 -3.914 12.415 0.981 1.00 73.10 H new ATOM 0 HG LEU A 10 -4.168 14.843 0.724 1.00 53.10 H new ATOM 0 HD11 LEU A 10 -6.031 15.211 2.274 1.00 21.25 H new ATOM 0 HD12 LEU A 10 -6.079 13.606 1.508 1.00 21.25 H new ATOM 0 HD13 LEU A 10 -5.534 13.771 3.194 1.00 21.25 H new ATOM 0 HD21 LEU A 10 -3.934 16.333 2.710 1.00 24.42 H new ATOM 0 HD22 LEU A 10 -3.263 14.966 3.631 1.00 24.42 H new ATOM 0 HD23 LEU A 10 -2.383 15.608 2.224 1.00 24.42 H new ATOM 126 N SER A 11 -4.960 10.944 2.952 1.00 32.14 N ATOM 127 CA SER A 11 -6.212 10.329 3.444 1.00 74.23 C ATOM 128 C SER A 11 -6.701 9.428 2.339 1.00 52.44 C ATOM 129 O SER A 11 -6.283 9.611 1.191 1.00 23.42 O ATOM 130 CB SER A 11 -7.311 11.388 3.750 1.00 22.43 C ATOM 131 OG SER A 11 -6.943 12.266 4.805 1.00 30.21 O ATOM 0 H SER A 11 -4.750 10.684 1.988 1.00 32.14 H new ATOM 0 HA SER A 11 -6.015 9.796 4.374 1.00 74.23 H new ATOM 0 HB2 SER A 11 -7.510 11.970 2.850 1.00 22.43 H new ATOM 0 HB3 SER A 11 -8.238 10.879 4.012 1.00 22.43 H new ATOM 0 HG SER A 11 -6.054 12.023 5.138 1.00 30.21 H new ATOM 137 N VAL A 12 -7.555 8.472 2.629 1.00 63.11 N ATOM 138 CA VAL A 12 -7.993 7.583 1.569 1.00 4.41 C ATOM 139 C VAL A 12 -9.348 8.038 1.056 1.00 11.03 C ATOM 140 O VAL A 12 -10.064 8.797 1.732 1.00 43.44 O ATOM 141 CB VAL A 12 -8.055 6.083 2.000 1.00 42.30 C ATOM 142 CG1 VAL A 12 -6.915 5.726 2.929 1.00 71.23 C ATOM 143 CG2 VAL A 12 -9.398 5.653 2.556 1.00 23.34 C ATOM 0 H VAL A 12 -7.949 8.291 3.552 1.00 63.11 H new ATOM 0 HA VAL A 12 -7.246 7.640 0.777 1.00 4.41 H new ATOM 0 HB VAL A 12 -7.934 5.509 1.082 1.00 42.30 H new ATOM 0 HG11 VAL A 12 -6.989 4.675 3.209 1.00 71.23 H new ATOM 0 HG12 VAL A 12 -5.965 5.901 2.423 1.00 71.23 H new ATOM 0 HG13 VAL A 12 -6.968 6.345 3.825 1.00 71.23 H new ATOM 0 HG21 VAL A 12 -9.357 4.599 2.831 1.00 23.34 H new ATOM 0 HG22 VAL A 12 -9.635 6.249 3.437 1.00 23.34 H new ATOM 0 HG23 VAL A 12 -10.169 5.801 1.800 1.00 23.34 H new ATOM 153 N THR A 13 -9.679 7.617 -0.112 1.00 4.25 N ATOM 154 CA THR A 13 -10.933 7.977 -0.718 1.00 63.14 C ATOM 155 C THR A 13 -11.884 6.765 -0.686 1.00 22.11 C ATOM 156 O THR A 13 -11.502 5.700 -0.160 1.00 14.31 O ATOM 157 CB THR A 13 -10.740 8.563 -2.165 1.00 3.24 C ATOM 158 OG1 THR A 13 -11.993 9.017 -2.720 1.00 43.41 O ATOM 159 CG2 THR A 13 -10.111 7.550 -3.097 1.00 54.15 C ATOM 0 H THR A 13 -9.093 7.010 -0.685 1.00 4.25 H new ATOM 0 HA THR A 13 -11.389 8.781 -0.140 1.00 63.14 H new ATOM 0 HB THR A 13 -10.067 9.415 -2.071 1.00 3.24 H new ATOM 0 HG1 THR A 13 -11.841 9.377 -3.619 1.00 43.41 H new ATOM 0 HG21 THR A 13 -9.993 7.990 -4.087 1.00 54.15 H new ATOM 0 HG22 THR A 13 -9.134 7.258 -2.711 1.00 54.15 H new ATOM 0 HG23 THR A 13 -10.752 6.671 -3.165 1.00 54.15 H new ATOM 167 N GLN A 14 -13.109 6.952 -1.211 1.00 43.43 N ATOM 168 CA GLN A 14 -14.188 5.922 -1.271 1.00 22.32 C ATOM 169 C GLN A 14 -13.603 4.555 -1.633 1.00 61.31 C ATOM 170 O GLN A 14 -13.885 3.545 -0.983 1.00 74.30 O ATOM 171 CB GLN A 14 -15.196 6.341 -2.335 1.00 11.20 C ATOM 172 CG GLN A 14 -15.811 7.709 -2.094 1.00 31.30 C ATOM 173 CD GLN A 14 -16.674 8.179 -3.248 1.00 61.12 C ATOM 174 OE1 GLN A 14 -16.433 7.836 -4.413 1.00 33.11 O ATOM 175 NE2 GLN A 14 -17.669 8.971 -2.947 1.00 74.30 N ATOM 0 H GLN A 14 -13.393 7.843 -1.618 1.00 43.43 H new ATOM 0 HA GLN A 14 -14.671 5.844 -0.297 1.00 22.32 H new ATOM 0 HB2 GLN A 14 -14.704 6.341 -3.308 1.00 11.20 H new ATOM 0 HB3 GLN A 14 -15.992 5.598 -2.380 1.00 11.20 H new ATOM 0 HG2 GLN A 14 -16.413 7.676 -1.186 1.00 31.30 H new ATOM 0 HG3 GLN A 14 -15.016 8.434 -1.923 1.00 31.30 H new ATOM 0 HE21 GLN A 14 -17.837 9.232 -1.975 1.00 74.30 H new ATOM 0 HE22 GLN A 14 -18.278 9.328 -3.684 1.00 74.30 H new ATOM 184 N LYS A 15 -12.819 4.541 -2.682 1.00 3.24 N ATOM 185 CA LYS A 15 -12.023 3.410 -3.045 1.00 32.30 C ATOM 186 C LYS A 15 -10.915 3.901 -3.960 1.00 71.20 C ATOM 187 O LYS A 15 -11.158 4.136 -5.146 1.00 75.10 O ATOM 188 CB LYS A 15 -12.830 2.285 -3.708 1.00 2.13 C ATOM 189 CG LYS A 15 -11.972 1.072 -4.021 1.00 52.31 C ATOM 190 CD LYS A 15 -12.759 -0.069 -4.656 1.00 73.10 C ATOM 191 CE LYS A 15 -13.381 0.328 -5.984 1.00 11.20 C ATOM 192 NZ LYS A 15 -14.072 -0.807 -6.623 1.00 10.25 N ATOM 0 H LYS A 15 -12.719 5.334 -3.316 1.00 3.24 H new ATOM 0 HA LYS A 15 -11.613 2.967 -2.138 1.00 32.30 H new ATOM 0 HB2 LYS A 15 -13.647 1.990 -3.050 1.00 2.13 H new ATOM 0 HB3 LYS A 15 -13.280 2.657 -4.628 1.00 2.13 H new ATOM 0 HG2 LYS A 15 -11.166 1.368 -4.693 1.00 52.31 H new ATOM 0 HG3 LYS A 15 -11.506 0.717 -3.102 1.00 52.31 H new ATOM 0 HD2 LYS A 15 -12.098 -0.923 -4.808 1.00 73.10 H new ATOM 0 HD3 LYS A 15 -13.544 -0.391 -3.972 1.00 73.10 H new ATOM 0 HE2 LYS A 15 -14.088 1.142 -5.826 1.00 11.20 H new ATOM 0 HE3 LYS A 15 -12.606 0.704 -6.651 1.00 11.20 H new ATOM 0 HZ1 LYS A 15 -14.484 -0.498 -7.527 1.00 10.25 H new ATOM 0 HZ2 LYS A 15 -13.392 -1.574 -6.797 1.00 10.25 H new ATOM 0 HZ3 LYS A 15 -14.828 -1.150 -5.997 1.00 10.25 H new ATOM 206 N PRO A 16 -9.701 4.123 -3.396 1.00 24.03 N ATOM 207 CA PRO A 16 -8.545 4.695 -4.108 1.00 32.51 C ATOM 208 C PRO A 16 -8.289 4.177 -5.542 1.00 2.30 C ATOM 209 O PRO A 16 -8.554 4.883 -6.507 1.00 55.11 O ATOM 210 CB PRO A 16 -7.358 4.406 -3.174 1.00 30.54 C ATOM 211 CG PRO A 16 -7.913 3.614 -2.040 1.00 44.23 C ATOM 212 CD PRO A 16 -9.352 3.861 -1.988 1.00 54.30 C ATOM 0 HA PRO A 16 -8.723 5.754 -4.297 1.00 32.51 H new ATOM 0 HB2 PRO A 16 -6.578 3.850 -3.694 1.00 30.54 H new ATOM 0 HB3 PRO A 16 -6.906 5.332 -2.819 1.00 30.54 H new ATOM 0 HG2 PRO A 16 -7.712 2.552 -2.181 1.00 44.23 H new ATOM 0 HG3 PRO A 16 -7.441 3.906 -1.102 1.00 44.23 H new ATOM 0 HD2 PRO A 16 -9.894 3.002 -1.592 1.00 54.30 H new ATOM 0 HD3 PRO A 16 -9.592 4.711 -1.349 1.00 54.30 H new ATOM 220 N ILE A 17 -7.801 2.967 -5.680 1.00 32.24 N ATOM 221 CA ILE A 17 -7.473 2.418 -6.997 1.00 15.42 C ATOM 222 C ILE A 17 -7.801 0.946 -7.017 1.00 5.30 C ATOM 223 O ILE A 17 -8.104 0.385 -5.966 1.00 43.42 O ATOM 224 CB ILE A 17 -5.946 2.588 -7.397 1.00 1.24 C ATOM 225 CG1 ILE A 17 -4.940 1.849 -6.448 1.00 2.22 C ATOM 226 CG2 ILE A 17 -5.555 4.037 -7.627 1.00 72.33 C ATOM 227 CD1 ILE A 17 -4.894 2.326 -5.007 1.00 53.03 C ATOM 0 H ILE A 17 -7.618 2.334 -4.901 1.00 32.24 H new ATOM 0 HA ILE A 17 -8.065 2.980 -7.719 1.00 15.42 H new ATOM 0 HB ILE A 17 -5.861 2.077 -8.356 1.00 1.24 H new ATOM 0 HG12 ILE A 17 -5.187 0.787 -6.448 1.00 2.22 H new ATOM 0 HG13 ILE A 17 -3.940 1.943 -6.871 1.00 2.22 H new ATOM 0 HG21 ILE A 17 -4.500 4.091 -7.897 1.00 72.33 H new ATOM 0 HG22 ILE A 17 -6.158 4.453 -8.434 1.00 72.33 H new ATOM 0 HG23 ILE A 17 -5.725 4.609 -6.715 1.00 72.33 H new ATOM 0 HD11 ILE A 17 -4.162 1.739 -4.453 1.00 53.03 H new ATOM 0 HD12 ILE A 17 -4.610 3.378 -4.981 1.00 53.03 H new ATOM 0 HD13 ILE A 17 -5.877 2.204 -4.552 1.00 53.03 H new ATOM 239 N PRO A 18 -7.810 0.299 -8.202 1.00 33.34 N ATOM 240 CA PRO A 18 -7.941 -1.143 -8.282 1.00 55.53 C ATOM 241 C PRO A 18 -6.758 -1.799 -7.589 1.00 3.22 C ATOM 242 O PRO A 18 -5.598 -1.492 -7.888 1.00 41.44 O ATOM 243 CB PRO A 18 -7.888 -1.437 -9.786 1.00 21.45 C ATOM 244 CG PRO A 18 -8.273 -0.163 -10.430 1.00 53.42 C ATOM 245 CD PRO A 18 -7.738 0.915 -9.547 1.00 20.21 C ATOM 0 HA PRO A 18 -8.850 -1.516 -7.810 1.00 55.53 H new ATOM 0 HB2 PRO A 18 -6.890 -1.751 -10.093 1.00 21.45 H new ATOM 0 HB3 PRO A 18 -8.573 -2.241 -10.057 1.00 21.45 H new ATOM 0 HG2 PRO A 18 -7.855 -0.090 -11.434 1.00 53.42 H new ATOM 0 HG3 PRO A 18 -9.356 -0.086 -10.529 1.00 53.42 H new ATOM 0 HD2 PRO A 18 -6.717 1.187 -9.814 1.00 20.21 H new ATOM 0 HD3 PRO A 18 -8.337 1.824 -9.609 1.00 20.21 H new ATOM 253 N GLY A 19 -7.038 -2.708 -6.701 1.00 31.11 N ATOM 254 CA GLY A 19 -6.000 -3.342 -5.905 1.00 63.20 C ATOM 255 C GLY A 19 -5.121 -4.302 -6.677 1.00 15.44 C ATOM 256 O GLY A 19 -4.252 -4.946 -6.121 1.00 30.23 O ATOM 0 H GLY A 19 -7.983 -3.037 -6.501 1.00 31.11 H new ATOM 0 HA2 GLY A 19 -5.372 -2.567 -5.465 1.00 63.20 H new ATOM 0 HA3 GLY A 19 -6.468 -3.880 -5.081 1.00 63.20 H new ATOM 260 N TYR A 20 -5.374 -4.422 -7.931 1.00 43.41 N ATOM 261 CA TYR A 20 -4.621 -5.285 -8.773 1.00 3.40 C ATOM 262 C TYR A 20 -3.477 -4.531 -9.478 1.00 71.53 C ATOM 263 O TYR A 20 -2.574 -5.158 -10.046 1.00 25.12 O ATOM 264 CB TYR A 20 -5.532 -5.916 -9.808 1.00 11.04 C ATOM 265 CG TYR A 20 -6.703 -6.669 -9.240 1.00 10.41 C ATOM 266 CD1 TYR A 20 -6.568 -7.980 -8.828 1.00 63.05 C ATOM 267 CD2 TYR A 20 -7.948 -6.073 -9.132 1.00 74.44 C ATOM 268 CE1 TYR A 20 -7.640 -8.678 -8.324 1.00 24.02 C ATOM 269 CE2 TYR A 20 -9.026 -6.764 -8.623 1.00 52.25 C ATOM 270 CZ TYR A 20 -8.866 -8.066 -8.222 1.00 43.04 C ATOM 271 OH TYR A 20 -9.941 -8.768 -7.726 1.00 14.41 O ATOM 0 H TYR A 20 -6.120 -3.917 -8.409 1.00 43.41 H new ATOM 0 HA TYR A 20 -4.178 -6.061 -8.148 1.00 3.40 H new ATOM 0 HB2 TYR A 20 -5.906 -5.133 -10.468 1.00 11.04 H new ATOM 0 HB3 TYR A 20 -4.944 -6.597 -10.423 1.00 11.04 H new ATOM 0 HD1 TYR A 20 -5.606 -8.464 -8.903 1.00 63.05 H new ATOM 0 HD2 TYR A 20 -8.076 -5.050 -9.452 1.00 74.44 H new ATOM 0 HE1 TYR A 20 -7.519 -9.704 -8.009 1.00 24.02 H new ATOM 0 HE2 TYR A 20 -9.990 -6.284 -8.540 1.00 52.25 H new ATOM 0 HH TYR A 20 -10.733 -8.191 -7.718 1.00 14.41 H new ATOM 281 N ILE A 21 -3.502 -3.195 -9.448 1.00 72.22 N ATOM 282 CA ILE A 21 -2.463 -2.408 -10.153 1.00 40.41 C ATOM 283 C ILE A 21 -1.337 -2.011 -9.208 1.00 42.13 C ATOM 284 O ILE A 21 -0.464 -1.214 -9.555 1.00 71.20 O ATOM 285 CB ILE A 21 -3.021 -1.120 -10.828 1.00 32.03 C ATOM 286 CG1 ILE A 21 -3.557 -0.131 -9.781 1.00 55.54 C ATOM 287 CG2 ILE A 21 -4.099 -1.475 -11.847 1.00 52.54 C ATOM 288 CD1 ILE A 21 -4.013 1.190 -10.361 1.00 34.40 C ATOM 0 H ILE A 21 -4.205 -2.640 -8.960 1.00 72.22 H new ATOM 0 HA ILE A 21 -2.085 -3.065 -10.936 1.00 40.41 H new ATOM 0 HB ILE A 21 -2.201 -0.631 -11.353 1.00 32.03 H new ATOM 0 HG12 ILE A 21 -4.392 -0.593 -9.254 1.00 55.54 H new ATOM 0 HG13 ILE A 21 -2.778 0.058 -9.042 1.00 55.54 H new ATOM 0 HG21 ILE A 21 -4.478 -0.563 -12.309 1.00 52.54 H new ATOM 0 HG22 ILE A 21 -3.675 -2.122 -12.615 1.00 52.54 H new ATOM 0 HG23 ILE A 21 -4.916 -1.994 -11.346 1.00 52.54 H new ATOM 0 HD11 ILE A 21 -4.377 1.833 -9.560 1.00 34.40 H new ATOM 0 HD12 ILE A 21 -3.176 1.675 -10.863 1.00 34.40 H new ATOM 0 HD13 ILE A 21 -4.815 1.015 -11.079 1.00 34.40 H new ATOM 300 N VAL A 22 -1.359 -2.564 -8.035 1.00 44.21 N ATOM 301 CA VAL A 22 -0.363 -2.279 -7.038 1.00 20.21 C ATOM 302 C VAL A 22 0.747 -3.338 -7.021 1.00 22.53 C ATOM 303 O VAL A 22 0.495 -4.525 -7.227 1.00 21.01 O ATOM 304 CB VAL A 22 -1.001 -2.056 -5.642 1.00 61.20 C ATOM 305 CG1 VAL A 22 -1.924 -3.172 -5.279 1.00 35.25 C ATOM 306 CG2 VAL A 22 0.047 -1.885 -4.584 1.00 41.11 C ATOM 0 H VAL A 22 -2.071 -3.230 -7.736 1.00 44.21 H new ATOM 0 HA VAL A 22 0.117 -1.340 -7.313 1.00 20.21 H new ATOM 0 HB VAL A 22 -1.583 -1.136 -5.700 1.00 61.20 H new ATOM 0 HG11 VAL A 22 -2.353 -2.984 -4.295 1.00 35.25 H new ATOM 0 HG12 VAL A 22 -2.723 -3.238 -6.017 1.00 35.25 H new ATOM 0 HG13 VAL A 22 -1.370 -4.111 -5.259 1.00 35.25 H new ATOM 0 HG21 VAL A 22 -0.433 -1.731 -3.618 1.00 41.11 H new ATOM 0 HG22 VAL A 22 0.670 -2.778 -4.541 1.00 41.11 H new ATOM 0 HG23 VAL A 22 0.668 -1.021 -4.823 1.00 41.11 H new ATOM 316 N ARG A 23 1.971 -2.875 -6.823 1.00 31.53 N ATOM 317 CA ARG A 23 3.146 -3.720 -6.813 1.00 54.34 C ATOM 318 C ARG A 23 3.616 -3.888 -5.351 1.00 11.13 C ATOM 319 O ARG A 23 3.784 -5.005 -4.851 1.00 52.51 O ATOM 320 CB ARG A 23 4.248 -3.022 -7.638 1.00 4.23 C ATOM 321 CG ARG A 23 5.346 -3.943 -8.200 1.00 64.52 C ATOM 322 CD ARG A 23 6.172 -4.622 -7.124 1.00 72.24 C ATOM 323 NE ARG A 23 7.219 -5.473 -7.688 1.00 31.15 N ATOM 324 CZ ARG A 23 8.251 -5.980 -7.000 1.00 10.53 C ATOM 325 NH1 ARG A 23 8.395 -5.714 -5.691 1.00 44.22 N ATOM 326 NH2 ARG A 23 9.135 -6.745 -7.620 1.00 22.10 N ATOM 0 H ARG A 23 2.175 -1.888 -6.663 1.00 31.53 H new ATOM 0 HA ARG A 23 2.928 -4.699 -7.240 1.00 54.34 H new ATOM 0 HB2 ARG A 23 3.777 -2.499 -8.470 1.00 4.23 H new ATOM 0 HB3 ARG A 23 4.720 -2.265 -7.012 1.00 4.23 H new ATOM 0 HG2 ARG A 23 4.884 -4.705 -8.828 1.00 64.52 H new ATOM 0 HG3 ARG A 23 6.007 -3.359 -8.841 1.00 64.52 H new ATOM 0 HD2 ARG A 23 6.626 -3.865 -6.485 1.00 72.24 H new ATOM 0 HD3 ARG A 23 5.519 -5.223 -6.492 1.00 72.24 H new ATOM 0 HE ARG A 23 7.159 -5.698 -8.681 1.00 31.15 H new ATOM 0 HH11 ARG A 23 7.716 -5.122 -5.213 1.00 44.22 H new ATOM 0 HH12 ARG A 23 9.184 -6.104 -5.175 1.00 44.22 H new ATOM 0 HH21 ARG A 23 9.028 -6.945 -8.614 1.00 22.10 H new ATOM 0 HH22 ARG A 23 9.923 -7.135 -7.103 1.00 22.10 H new ATOM 340 N ASN A 24 3.829 -2.768 -4.686 1.00 24.15 N ATOM 341 CA ASN A 24 4.282 -2.755 -3.293 1.00 63.01 C ATOM 342 C ASN A 24 3.317 -1.969 -2.473 1.00 41.55 C ATOM 343 O ASN A 24 2.563 -1.178 -2.999 1.00 31.00 O ATOM 344 CB ASN A 24 5.689 -2.119 -3.104 1.00 32.22 C ATOM 345 CG ASN A 24 6.840 -2.860 -3.756 1.00 34.20 C ATOM 346 OD1 ASN A 24 7.244 -2.432 -4.919 1.00 22.13 O flip ATOM 347 ND2 ASN A 24 7.407 -3.787 -3.172 1.00 23.15 N flip ATOM 0 H ASN A 24 3.696 -1.840 -5.088 1.00 24.15 H new ATOM 0 HA ASN A 24 4.341 -3.797 -2.979 1.00 63.01 H new ATOM 0 HB2 ASN A 24 5.664 -1.104 -3.500 1.00 32.22 H new ATOM 0 HB3 ASN A 24 5.891 -2.040 -2.036 1.00 32.22 H new ATOM 0 HD21 ASN A 24 7.068 -4.100 -2.262 1.00 23.15 H new ATOM 0 HD22 ASN A 24 8.215 -4.240 -3.599 1.00 23.15 H new ATOM 354 N PHE A 25 3.338 -2.169 -1.203 1.00 22.22 N ATOM 355 CA PHE A 25 2.496 -1.430 -0.312 1.00 75.41 C ATOM 356 C PHE A 25 3.281 -1.128 0.942 1.00 1.31 C ATOM 357 O PHE A 25 4.243 -1.832 1.246 1.00 12.24 O ATOM 358 CB PHE A 25 1.221 -2.224 0.020 1.00 65.12 C ATOM 359 CG PHE A 25 1.488 -3.550 0.701 1.00 33.03 C ATOM 360 CD1 PHE A 25 1.825 -4.669 -0.048 1.00 71.45 C ATOM 361 CD2 PHE A 25 1.414 -3.674 2.079 1.00 40.43 C ATOM 362 CE1 PHE A 25 2.083 -5.874 0.557 1.00 23.42 C ATOM 363 CE2 PHE A 25 1.672 -4.884 2.689 1.00 73.44 C ATOM 364 CZ PHE A 25 2.008 -5.988 1.926 1.00 64.30 C ATOM 0 H PHE A 25 3.941 -2.852 -0.744 1.00 22.22 H new ATOM 0 HA PHE A 25 2.184 -0.499 -0.786 1.00 75.41 H new ATOM 0 HB2 PHE A 25 0.583 -1.617 0.663 1.00 65.12 H new ATOM 0 HB3 PHE A 25 0.666 -2.404 -0.901 1.00 65.12 H new ATOM 0 HD1 PHE A 25 1.885 -4.590 -1.123 1.00 71.45 H new ATOM 0 HD2 PHE A 25 1.152 -2.816 2.681 1.00 40.43 H new ATOM 0 HE1 PHE A 25 2.345 -6.733 -0.042 1.00 23.42 H new ATOM 0 HE2 PHE A 25 1.612 -4.970 3.764 1.00 73.44 H new ATOM 0 HZ PHE A 25 2.211 -6.935 2.403 1.00 64.30 H new ATOM 374 N HIS A 26 2.919 -0.088 1.641 1.00 62.24 N ATOM 375 CA HIS A 26 3.598 0.253 2.882 1.00 52.25 C ATOM 376 C HIS A 26 2.588 0.645 3.916 1.00 35.24 C ATOM 377 O HIS A 26 1.728 1.494 3.648 1.00 62.42 O ATOM 378 CB HIS A 26 4.603 1.418 2.701 1.00 40.43 C ATOM 379 CG HIS A 26 5.733 1.159 1.749 1.00 32.24 C ATOM 380 ND1 HIS A 26 5.904 1.865 0.577 1.00 1.01 N ATOM 381 CD2 HIS A 26 6.783 0.305 1.821 1.00 44.40 C ATOM 382 CE1 HIS A 26 6.996 1.458 -0.019 1.00 4.44 C ATOM 383 NE2 HIS A 26 7.548 0.516 0.710 1.00 61.12 N ATOM 0 H HIS A 26 2.161 0.543 1.382 1.00 62.24 H new ATOM 0 HA HIS A 26 4.155 -0.629 3.198 1.00 52.25 H new ATOM 0 HB2 HIS A 26 4.056 2.296 2.357 1.00 40.43 H new ATOM 0 HB3 HIS A 26 5.023 1.666 3.676 1.00 40.43 H new ATOM 0 HD1 HIS A 26 5.278 2.591 0.229 1.00 1.01 H new ATOM 0 HD2 HIS A 26 6.978 -0.408 2.609 1.00 44.40 H new ATOM 0 HE1 HIS A 26 7.380 1.835 -0.956 1.00 4.44 H new ATOM 392 N TYR A 27 2.666 0.037 5.079 1.00 34.21 N ATOM 393 CA TYR A 27 1.791 0.403 6.163 1.00 4.44 C ATOM 394 C TYR A 27 2.302 1.649 6.810 1.00 61.02 C ATOM 395 O TYR A 27 3.284 1.611 7.564 1.00 24.42 O ATOM 396 CB TYR A 27 1.690 -0.692 7.218 1.00 65.53 C ATOM 397 CG TYR A 27 1.013 -1.926 6.741 1.00 25.22 C ATOM 398 CD1 TYR A 27 -0.280 -1.865 6.255 1.00 5.31 C ATOM 399 CD2 TYR A 27 1.641 -3.156 6.794 1.00 53.01 C ATOM 400 CE1 TYR A 27 -0.925 -2.980 5.837 1.00 44.14 C ATOM 401 CE2 TYR A 27 0.997 -4.290 6.370 1.00 3.12 C ATOM 402 CZ TYR A 27 -0.287 -4.201 5.893 1.00 25.42 C ATOM 403 OH TYR A 27 -0.933 -5.329 5.477 1.00 44.35 O ATOM 0 H TYR A 27 3.325 -0.711 5.295 1.00 34.21 H new ATOM 0 HA TYR A 27 0.797 0.559 5.744 1.00 4.44 H new ATOM 0 HB2 TYR A 27 2.693 -0.948 7.559 1.00 65.53 H new ATOM 0 HB3 TYR A 27 1.150 -0.303 8.081 1.00 65.53 H new ATOM 0 HD1 TYR A 27 -0.785 -0.911 6.208 1.00 5.31 H new ATOM 0 HD2 TYR A 27 2.650 -3.225 7.173 1.00 53.01 H new ATOM 0 HE1 TYR A 27 -1.935 -2.913 5.461 1.00 44.14 H new ATOM 0 HE2 TYR A 27 1.497 -5.247 6.411 1.00 3.12 H new ATOM 0 HH TYR A 27 -0.341 -6.103 5.582 1.00 44.35 H new ATOM 413 N LEU A 28 1.707 2.753 6.496 1.00 51.34 N ATOM 414 CA LEU A 28 2.123 3.968 7.083 1.00 63.32 C ATOM 415 C LEU A 28 1.224 4.317 8.209 1.00 4.41 C ATOM 416 O LEU A 28 0.006 4.303 8.087 1.00 13.14 O ATOM 417 CB LEU A 28 2.239 5.089 6.078 1.00 52.03 C ATOM 418 CG LEU A 28 3.249 4.863 4.950 1.00 44.31 C ATOM 419 CD1 LEU A 28 3.401 6.116 4.159 1.00 53.42 C ATOM 420 CD2 LEU A 28 4.605 4.415 5.490 1.00 73.23 C ATOM 0 H LEU A 28 0.933 2.831 5.836 1.00 51.34 H new ATOM 0 HA LEU A 28 3.130 3.825 7.476 1.00 63.32 H new ATOM 0 HB2 LEU A 28 1.258 5.259 5.635 1.00 52.03 H new ATOM 0 HB3 LEU A 28 2.511 6.002 6.608 1.00 52.03 H new ATOM 0 HG LEU A 28 2.871 4.067 4.309 1.00 44.31 H new ATOM 0 HD11 LEU A 28 4.120 5.954 3.356 1.00 53.42 H new ATOM 0 HD12 LEU A 28 2.438 6.396 3.732 1.00 53.42 H new ATOM 0 HD13 LEU A 28 3.756 6.916 4.809 1.00 53.42 H new ATOM 0 HD21 LEU A 28 5.295 4.265 4.660 1.00 73.23 H new ATOM 0 HD22 LEU A 28 5.001 5.180 6.158 1.00 73.23 H new ATOM 0 HD23 LEU A 28 4.488 3.480 6.038 1.00 73.23 H new ATOM 432 N LEU A 29 1.816 4.630 9.288 1.00 0.42 N ATOM 433 CA LEU A 29 1.107 4.840 10.512 1.00 52.44 C ATOM 434 C LEU A 29 1.588 6.111 11.136 1.00 12.53 C ATOM 435 O LEU A 29 2.505 6.749 10.617 1.00 25.24 O ATOM 436 CB LEU A 29 1.381 3.664 11.467 1.00 4.24 C ATOM 437 CG LEU A 29 0.994 2.266 10.977 1.00 52.11 C ATOM 438 CD1 LEU A 29 1.411 1.217 11.989 1.00 1.13 C ATOM 439 CD2 LEU A 29 -0.501 2.171 10.704 1.00 14.10 C ATOM 0 H LEU A 29 2.826 4.754 9.364 1.00 0.42 H new ATOM 0 HA LEU A 29 0.037 4.905 10.317 1.00 52.44 H new ATOM 0 HB2 LEU A 29 2.446 3.658 11.701 1.00 4.24 H new ATOM 0 HB3 LEU A 29 0.851 3.855 12.400 1.00 4.24 H new ATOM 0 HG LEU A 29 1.520 2.082 10.040 1.00 52.11 H new ATOM 0 HD11 LEU A 29 1.129 0.229 11.626 1.00 1.13 H new ATOM 0 HD12 LEU A 29 2.491 1.257 12.130 1.00 1.13 H new ATOM 0 HD13 LEU A 29 0.913 1.410 12.939 1.00 1.13 H new ATOM 0 HD21 LEU A 29 -0.744 1.167 10.358 1.00 14.10 H new ATOM 0 HD22 LEU A 29 -1.052 2.382 11.620 1.00 14.10 H new ATOM 0 HD23 LEU A 29 -0.778 2.896 9.938 1.00 14.10 H new ATOM 451 N ILE A 30 1.019 6.476 12.248 1.00 0.54 N ATOM 452 CA ILE A 30 1.464 7.676 12.927 1.00 44.25 C ATOM 453 C ILE A 30 2.770 7.370 13.636 1.00 33.12 C ATOM 454 O ILE A 30 3.635 8.230 13.799 1.00 51.22 O ATOM 455 CB ILE A 30 0.449 8.189 13.945 1.00 61.12 C ATOM 456 CG1 ILE A 30 -0.952 8.232 13.321 1.00 50.33 C ATOM 457 CG2 ILE A 30 0.885 9.588 14.361 1.00 45.03 C ATOM 458 CD1 ILE A 30 -2.043 8.658 14.279 1.00 44.44 C ATOM 0 H ILE A 30 0.257 5.975 12.705 1.00 0.54 H new ATOM 0 HA ILE A 30 1.589 8.457 12.177 1.00 44.25 H new ATOM 0 HB ILE A 30 0.408 7.529 14.811 1.00 61.12 H new ATOM 0 HG12 ILE A 30 -0.940 8.917 12.474 1.00 50.33 H new ATOM 0 HG13 ILE A 30 -1.194 7.244 12.928 1.00 50.33 H new ATOM 0 HG21 ILE A 30 0.180 9.987 15.090 1.00 45.03 H new ATOM 0 HG22 ILE A 30 1.880 9.542 14.805 1.00 45.03 H new ATOM 0 HG23 ILE A 30 0.908 10.237 13.486 1.00 45.03 H new ATOM 0 HD11 ILE A 30 -3.002 8.662 13.760 1.00 44.44 H new ATOM 0 HD12 ILE A 30 -2.086 7.960 15.115 1.00 44.44 H new ATOM 0 HD13 ILE A 30 -1.828 9.659 14.653 1.00 44.44 H new ATOM 470 N LYS A 31 2.918 6.114 14.029 1.00 15.43 N ATOM 471 CA LYS A 31 4.159 5.634 14.617 1.00 61.12 C ATOM 472 C LYS A 31 5.262 5.632 13.564 1.00 3.11 C ATOM 473 O LYS A 31 6.450 5.532 13.877 1.00 24.41 O ATOM 474 CB LYS A 31 3.984 4.236 15.194 1.00 61.10 C ATOM 475 CG LYS A 31 2.984 4.153 16.334 1.00 54.31 C ATOM 476 CD LYS A 31 2.849 2.732 16.869 1.00 73.12 C ATOM 477 CE LYS A 31 2.310 1.767 15.821 1.00 63.51 C ATOM 478 NZ LYS A 31 2.183 0.398 16.354 1.00 61.40 N ATOM 0 H LYS A 31 2.189 5.405 13.951 1.00 15.43 H new ATOM 0 HA LYS A 31 4.437 6.304 15.430 1.00 61.12 H new ATOM 0 HB2 LYS A 31 3.666 3.564 14.397 1.00 61.10 H new ATOM 0 HB3 LYS A 31 4.951 3.877 15.547 1.00 61.10 H new ATOM 0 HG2 LYS A 31 3.297 4.816 17.140 1.00 54.31 H new ATOM 0 HG3 LYS A 31 2.012 4.506 15.990 1.00 54.31 H new ATOM 0 HD2 LYS A 31 3.822 2.383 17.215 1.00 73.12 H new ATOM 0 HD3 LYS A 31 2.185 2.733 17.734 1.00 73.12 H new ATOM 0 HE2 LYS A 31 1.337 2.114 15.473 1.00 63.51 H new ATOM 0 HE3 LYS A 31 2.974 1.761 14.956 1.00 63.51 H new ATOM 0 HZ1 LYS A 31 1.813 -0.230 15.612 1.00 61.40 H new ATOM 0 HZ2 LYS A 31 3.116 0.058 16.663 1.00 61.40 H new ATOM 0 HZ3 LYS A 31 1.530 0.400 17.163 1.00 61.40 H new ATOM 492 N ASP A 32 4.854 5.732 12.317 1.00 32.45 N ATOM 493 CA ASP A 32 5.776 5.832 11.221 1.00 54.24 C ATOM 494 C ASP A 32 6.079 7.303 10.998 1.00 64.13 C ATOM 495 O ASP A 32 7.233 7.686 10.829 1.00 75.44 O ATOM 496 CB ASP A 32 5.203 5.203 9.945 1.00 10.53 C ATOM 497 CG ASP A 32 6.195 5.191 8.796 1.00 2.10 C ATOM 498 OD1 ASP A 32 6.324 6.206 8.090 1.00 55.43 O ATOM 499 OD2 ASP A 32 6.854 4.146 8.580 1.00 22.13 O ATOM 0 H ASP A 32 3.872 5.746 12.041 1.00 32.45 H new ATOM 0 HA ASP A 32 6.688 5.286 11.462 1.00 54.24 H new ATOM 0 HB2 ASP A 32 4.890 4.181 10.159 1.00 10.53 H new ATOM 0 HB3 ASP A 32 4.312 5.753 9.643 1.00 10.53 H new ATOM 504 N GLY A 33 5.037 8.142 11.045 1.00 53.31 N ATOM 505 CA GLY A 33 5.252 9.557 10.886 1.00 74.32 C ATOM 506 C GLY A 33 4.038 10.426 11.149 1.00 74.33 C ATOM 507 O GLY A 33 3.799 10.852 12.277 1.00 24.23 O ATOM 0 H GLY A 33 4.067 7.861 11.189 1.00 53.31 H new ATOM 0 HA2 GLY A 33 6.052 9.865 11.559 1.00 74.32 H new ATOM 0 HA3 GLY A 33 5.600 9.744 9.870 1.00 74.32 H new ATOM 511 N CYS A 34 3.277 10.674 10.108 1.00 64.34 N ATOM 512 CA CYS A 34 2.166 11.628 10.153 1.00 1.32 C ATOM 513 C CYS A 34 0.951 11.060 10.883 1.00 2.21 C ATOM 514 O CYS A 34 0.775 9.850 10.957 1.00 21.15 O ATOM 515 CB CYS A 34 1.777 12.046 8.731 1.00 21.51 C ATOM 516 SG CYS A 34 3.174 12.713 7.731 1.00 72.15 S ATOM 0 H CYS A 34 3.402 10.226 9.200 1.00 64.34 H new ATOM 0 HA CYS A 34 2.505 12.500 10.712 1.00 1.32 H new ATOM 0 HB2 CYS A 34 1.354 11.185 8.214 1.00 21.51 H new ATOM 0 HB3 CYS A 34 0.993 12.801 8.788 1.00 21.51 H new ATOM 521 N ARG A 35 0.092 11.956 11.382 1.00 53.10 N ATOM 522 CA ARG A 35 -1.119 11.612 12.164 1.00 71.42 C ATOM 523 C ARG A 35 -2.256 11.006 11.313 1.00 24.23 C ATOM 524 O ARG A 35 -3.438 11.103 11.663 1.00 43.41 O ATOM 525 CB ARG A 35 -1.621 12.842 12.930 1.00 21.05 C ATOM 526 CG ARG A 35 -0.663 13.333 14.004 1.00 34.14 C ATOM 527 CD ARG A 35 -1.255 14.493 14.792 1.00 2.44 C ATOM 528 NE ARG A 35 -1.507 15.679 13.958 1.00 32.34 N ATOM 529 CZ ARG A 35 -2.439 16.609 14.210 1.00 51.44 C ATOM 530 NH1 ARG A 35 -3.279 16.461 15.224 1.00 20.33 N ATOM 531 NH2 ARG A 35 -2.538 17.672 13.434 1.00 31.11 N ATOM 0 H ARG A 35 0.214 12.961 11.256 1.00 53.10 H new ATOM 0 HA ARG A 35 -0.820 10.834 12.866 1.00 71.42 H new ATOM 0 HB2 ARG A 35 -1.802 13.650 12.221 1.00 21.05 H new ATOM 0 HB3 ARG A 35 -2.579 12.604 13.393 1.00 21.05 H new ATOM 0 HG2 ARG A 35 -0.426 12.514 14.683 1.00 34.14 H new ATOM 0 HG3 ARG A 35 0.273 13.646 13.542 1.00 34.14 H new ATOM 0 HD2 ARG A 35 -2.190 14.174 15.253 1.00 2.44 H new ATOM 0 HD3 ARG A 35 -0.576 14.761 15.601 1.00 2.44 H new ATOM 0 HE ARG A 35 -0.930 15.803 13.126 1.00 32.34 H new ATOM 0 HH11 ARG A 35 -3.219 15.635 15.819 1.00 20.33 H new ATOM 0 HH12 ARG A 35 -3.985 17.173 15.409 1.00 20.33 H new ATOM 0 HH21 ARG A 35 -1.905 17.786 12.642 1.00 31.11 H new ATOM 0 HH22 ARG A 35 -3.247 18.379 13.626 1.00 31.11 H new ATOM 545 N VAL A 36 -1.892 10.341 10.257 1.00 12.44 N ATOM 546 CA VAL A 36 -2.839 9.691 9.399 1.00 21.52 C ATOM 547 C VAL A 36 -2.324 8.299 8.999 1.00 11.12 C ATOM 548 O VAL A 36 -1.403 8.162 8.183 1.00 40.25 O ATOM 549 CB VAL A 36 -3.207 10.558 8.152 1.00 63.33 C ATOM 550 CG1 VAL A 36 -1.971 10.961 7.363 1.00 44.50 C ATOM 551 CG2 VAL A 36 -4.214 9.832 7.258 1.00 23.51 C ATOM 0 H VAL A 36 -0.921 10.233 9.964 1.00 12.44 H new ATOM 0 HA VAL A 36 -3.766 9.566 9.959 1.00 21.52 H new ATOM 0 HB VAL A 36 -3.674 11.473 8.517 1.00 63.33 H new ATOM 0 HG11 VAL A 36 -2.268 11.563 6.504 1.00 44.50 H new ATOM 0 HG12 VAL A 36 -1.306 11.543 8.001 1.00 44.50 H new ATOM 0 HG13 VAL A 36 -1.452 10.067 7.018 1.00 44.50 H new ATOM 0 HG21 VAL A 36 -4.453 10.457 6.398 1.00 23.51 H new ATOM 0 HG22 VAL A 36 -3.784 8.891 6.915 1.00 23.51 H new ATOM 0 HG23 VAL A 36 -5.123 9.630 7.824 1.00 23.51 H new ATOM 561 N PRO A 37 -2.859 7.258 9.618 1.00 11.33 N ATOM 562 CA PRO A 37 -2.467 5.908 9.314 1.00 62.15 C ATOM 563 C PRO A 37 -3.280 5.327 8.139 1.00 11.14 C ATOM 564 O PRO A 37 -4.527 5.391 8.114 1.00 23.44 O ATOM 565 CB PRO A 37 -2.747 5.176 10.628 1.00 62.21 C ATOM 566 CG PRO A 37 -3.908 5.903 11.235 1.00 42.43 C ATOM 567 CD PRO A 37 -3.888 7.311 10.679 1.00 73.11 C ATOM 0 HA PRO A 37 -1.430 5.820 8.989 1.00 62.15 H new ATOM 0 HB2 PRO A 37 -2.986 4.127 10.453 1.00 62.21 H new ATOM 0 HB3 PRO A 37 -1.878 5.200 11.286 1.00 62.21 H new ATOM 0 HG2 PRO A 37 -4.846 5.405 10.990 1.00 42.43 H new ATOM 0 HG3 PRO A 37 -3.829 5.916 12.322 1.00 42.43 H new ATOM 0 HD2 PRO A 37 -4.861 7.597 10.279 1.00 73.11 H new ATOM 0 HD3 PRO A 37 -3.633 8.041 11.447 1.00 73.11 H new ATOM 575 N ALA A 38 -2.572 4.766 7.182 1.00 10.20 N ATOM 576 CA ALA A 38 -3.154 4.203 5.984 1.00 73.11 C ATOM 577 C ALA A 38 -2.102 3.399 5.254 1.00 74.11 C ATOM 578 O ALA A 38 -0.902 3.626 5.437 1.00 21.04 O ATOM 579 CB ALA A 38 -3.685 5.309 5.069 1.00 73.22 C ATOM 0 H ALA A 38 -1.556 4.687 7.216 1.00 10.20 H new ATOM 0 HA ALA A 38 -3.988 3.559 6.264 1.00 73.11 H new ATOM 0 HB1 ALA A 38 -4.119 4.864 4.174 1.00 73.22 H new ATOM 0 HB2 ALA A 38 -4.448 5.882 5.596 1.00 73.22 H new ATOM 0 HB3 ALA A 38 -2.867 5.971 4.785 1.00 73.22 H new ATOM 585 N VAL A 39 -2.521 2.482 4.433 1.00 70.12 N ATOM 586 CA VAL A 39 -1.582 1.717 3.682 1.00 72.10 C ATOM 587 C VAL A 39 -1.489 2.303 2.308 1.00 4.45 C ATOM 588 O VAL A 39 -2.503 2.539 1.647 1.00 71.21 O ATOM 589 CB VAL A 39 -1.916 0.189 3.641 1.00 70.00 C ATOM 590 CG1 VAL A 39 -3.266 -0.101 3.027 1.00 41.23 C ATOM 591 CG2 VAL A 39 -0.822 -0.599 2.933 1.00 2.45 C ATOM 0 H VAL A 39 -3.501 2.250 4.270 1.00 70.12 H new ATOM 0 HA VAL A 39 -0.614 1.775 4.180 1.00 72.10 H new ATOM 0 HB VAL A 39 -1.963 -0.139 4.679 1.00 70.00 H new ATOM 0 HG11 VAL A 39 -3.442 -1.177 3.026 1.00 41.23 H new ATOM 0 HG12 VAL A 39 -4.044 0.393 3.609 1.00 41.23 H new ATOM 0 HG13 VAL A 39 -3.287 0.271 2.003 1.00 41.23 H new ATOM 0 HG21 VAL A 39 -1.085 -1.657 2.922 1.00 2.45 H new ATOM 0 HG22 VAL A 39 -0.719 -0.240 1.909 1.00 2.45 H new ATOM 0 HG23 VAL A 39 0.122 -0.465 3.461 1.00 2.45 H new ATOM 601 N VAL A 40 -0.306 2.610 1.903 1.00 14.33 N ATOM 602 CA VAL A 40 -0.122 3.199 0.647 1.00 33.10 C ATOM 603 C VAL A 40 0.178 2.148 -0.391 1.00 63.22 C ATOM 604 O VAL A 40 1.037 1.268 -0.199 1.00 25.52 O ATOM 605 CB VAL A 40 0.959 4.297 0.665 1.00 21.44 C ATOM 606 CG1 VAL A 40 0.623 5.346 1.689 1.00 15.14 C ATOM 607 CG2 VAL A 40 2.329 3.737 0.915 1.00 32.52 C ATOM 0 H VAL A 40 0.549 2.456 2.438 1.00 14.33 H new ATOM 0 HA VAL A 40 -1.057 3.692 0.379 1.00 33.10 H new ATOM 0 HB VAL A 40 0.973 4.756 -0.324 1.00 21.44 H new ATOM 0 HG11 VAL A 40 1.396 6.115 1.690 1.00 15.14 H new ATOM 0 HG12 VAL A 40 -0.338 5.798 1.445 1.00 15.14 H new ATOM 0 HG13 VAL A 40 0.567 4.887 2.676 1.00 15.14 H new ATOM 0 HG21 VAL A 40 3.058 4.547 0.919 1.00 32.52 H new ATOM 0 HG22 VAL A 40 2.344 3.230 1.880 1.00 32.52 H new ATOM 0 HG23 VAL A 40 2.581 3.026 0.128 1.00 32.52 H new ATOM 617 N PHE A 41 -0.543 2.209 -1.444 1.00 32.01 N ATOM 618 CA PHE A 41 -0.370 1.317 -2.536 1.00 52.15 C ATOM 619 C PHE A 41 0.542 1.888 -3.588 1.00 43.45 C ATOM 620 O PHE A 41 0.259 2.931 -4.168 1.00 53.51 O ATOM 621 CB PHE A 41 -1.705 0.901 -3.159 1.00 72.10 C ATOM 622 CG PHE A 41 -2.477 -0.163 -2.411 1.00 51.23 C ATOM 623 CD1 PHE A 41 -1.819 -1.233 -1.814 1.00 65.33 C ATOM 624 CD2 PHE A 41 -3.851 -0.116 -2.340 1.00 23.30 C ATOM 625 CE1 PHE A 41 -2.516 -2.223 -1.169 1.00 61.32 C ATOM 626 CE2 PHE A 41 -4.557 -1.114 -1.703 1.00 12.31 C ATOM 627 CZ PHE A 41 -3.881 -2.171 -1.114 1.00 43.44 C ATOM 0 H PHE A 41 -1.287 2.893 -1.579 1.00 32.01 H new ATOM 0 HA PHE A 41 0.101 0.424 -2.126 1.00 52.15 H new ATOM 0 HB2 PHE A 41 -2.335 1.786 -3.247 1.00 72.10 H new ATOM 0 HB3 PHE A 41 -1.516 0.542 -4.171 1.00 72.10 H new ATOM 0 HD1 PHE A 41 -0.741 -1.285 -1.859 1.00 65.33 H new ATOM 0 HD2 PHE A 41 -4.381 0.711 -2.788 1.00 23.30 H new ATOM 0 HE1 PHE A 41 -1.987 -3.042 -0.705 1.00 61.32 H new ATOM 0 HE2 PHE A 41 -5.635 -1.072 -1.663 1.00 12.31 H new ATOM 0 HZ PHE A 41 -4.432 -2.953 -0.612 1.00 43.44 H new ATOM 637 N THR A 42 1.639 1.215 -3.809 1.00 4.13 N ATOM 638 CA THR A 42 2.561 1.566 -4.863 1.00 70.34 C ATOM 639 C THR A 42 2.037 0.997 -6.168 1.00 2.12 C ATOM 640 O THR A 42 2.095 -0.213 -6.387 1.00 55.53 O ATOM 641 CB THR A 42 3.968 0.980 -4.588 1.00 42.23 C ATOM 642 OG1 THR A 42 4.514 1.536 -3.379 1.00 52.54 O ATOM 643 CG2 THR A 42 4.919 1.201 -5.766 1.00 23.12 C ATOM 0 H THR A 42 1.923 0.403 -3.261 1.00 4.13 H new ATOM 0 HA THR A 42 2.643 2.652 -4.915 1.00 70.34 H new ATOM 0 HB THR A 42 3.858 -0.097 -4.461 1.00 42.23 H new ATOM 0 HG1 THR A 42 5.403 1.156 -3.216 1.00 52.54 H new ATOM 0 HG21 THR A 42 5.894 0.775 -5.531 1.00 23.12 H new ATOM 0 HG22 THR A 42 4.516 0.716 -6.655 1.00 23.12 H new ATOM 0 HG23 THR A 42 5.025 2.270 -5.952 1.00 23.12 H new ATOM 651 N THR A 43 1.509 1.844 -7.003 1.00 53.20 N ATOM 652 CA THR A 43 0.951 1.407 -8.258 1.00 41.15 C ATOM 653 C THR A 43 2.050 1.084 -9.275 1.00 62.10 C ATOM 654 O THR A 43 3.247 1.311 -9.012 1.00 72.35 O ATOM 655 CB THR A 43 0.008 2.474 -8.823 1.00 15.34 C ATOM 656 OG1 THR A 43 0.716 3.731 -8.929 1.00 52.31 O ATOM 657 CG2 THR A 43 -1.205 2.642 -7.916 1.00 53.44 C ATOM 0 H THR A 43 1.451 2.849 -6.839 1.00 53.20 H new ATOM 0 HA THR A 43 0.385 0.494 -8.071 1.00 41.15 H new ATOM 0 HB THR A 43 -0.334 2.161 -9.809 1.00 15.34 H new ATOM 0 HG1 THR A 43 0.802 4.134 -8.040 1.00 52.31 H new ATOM 0 HG21 THR A 43 -1.866 3.403 -8.330 1.00 53.44 H new ATOM 0 HG22 THR A 43 -1.741 1.695 -7.846 1.00 53.44 H new ATOM 0 HG23 THR A 43 -0.877 2.948 -6.923 1.00 53.44 H new ATOM 665 N LEU A 44 1.649 0.561 -10.424 1.00 1.11 N ATOM 666 CA LEU A 44 2.550 0.246 -11.505 1.00 24.22 C ATOM 667 C LEU A 44 3.227 1.512 -12.015 1.00 31.05 C ATOM 668 O LEU A 44 4.343 1.478 -12.516 1.00 13.11 O ATOM 669 CB LEU A 44 1.772 -0.421 -12.630 1.00 23.13 C ATOM 670 CG LEU A 44 1.075 -1.745 -12.287 1.00 53.02 C ATOM 671 CD1 LEU A 44 0.339 -2.294 -13.499 1.00 50.20 C ATOM 672 CD2 LEU A 44 2.073 -2.769 -11.754 1.00 53.54 C ATOM 0 H LEU A 44 0.673 0.343 -10.627 1.00 1.11 H new ATOM 0 HA LEU A 44 3.321 -0.435 -11.144 1.00 24.22 H new ATOM 0 HB2 LEU A 44 1.017 0.280 -12.986 1.00 23.13 H new ATOM 0 HB3 LEU A 44 2.456 -0.600 -13.459 1.00 23.13 H new ATOM 0 HG LEU A 44 0.345 -1.547 -11.502 1.00 53.02 H new ATOM 0 HD11 LEU A 44 -0.148 -3.233 -13.235 1.00 50.20 H new ATOM 0 HD12 LEU A 44 -0.412 -1.575 -13.825 1.00 50.20 H new ATOM 0 HD13 LEU A 44 1.049 -2.469 -14.307 1.00 50.20 H new ATOM 0 HD21 LEU A 44 1.552 -3.697 -11.519 1.00 53.54 H new ATOM 0 HD22 LEU A 44 2.835 -2.962 -12.509 1.00 53.54 H new ATOM 0 HD23 LEU A 44 2.546 -2.381 -10.852 1.00 53.54 H new ATOM 684 N ARG A 45 2.534 2.626 -11.870 1.00 64.13 N ATOM 685 CA ARG A 45 3.061 3.917 -12.256 1.00 75.43 C ATOM 686 C ARG A 45 4.198 4.313 -11.297 1.00 34.44 C ATOM 687 O ARG A 45 5.152 4.995 -11.681 1.00 22.41 O ATOM 688 CB ARG A 45 1.941 4.968 -12.211 1.00 41.01 C ATOM 689 CG ARG A 45 2.314 6.323 -12.798 1.00 43.44 C ATOM 690 CD ARG A 45 2.658 6.191 -14.274 1.00 13.34 C ATOM 691 NE ARG A 45 2.957 7.472 -14.901 1.00 12.42 N ATOM 692 CZ ARG A 45 3.215 7.638 -16.202 1.00 13.23 C ATOM 693 NH1 ARG A 45 3.274 6.583 -17.011 1.00 13.23 N ATOM 694 NH2 ARG A 45 3.421 8.850 -16.682 1.00 75.55 N ATOM 0 H ARG A 45 1.591 2.659 -11.482 1.00 64.13 H new ATOM 0 HA ARG A 45 3.453 3.863 -13.272 1.00 75.43 H new ATOM 0 HB2 ARG A 45 1.076 4.580 -12.749 1.00 41.01 H new ATOM 0 HB3 ARG A 45 1.635 5.108 -11.174 1.00 41.01 H new ATOM 0 HG2 ARG A 45 1.485 7.020 -12.673 1.00 43.44 H new ATOM 0 HG3 ARG A 45 3.164 6.738 -12.257 1.00 43.44 H new ATOM 0 HD2 ARG A 45 3.516 5.528 -14.384 1.00 13.34 H new ATOM 0 HD3 ARG A 45 1.824 5.722 -14.796 1.00 13.34 H new ATOM 0 HE ARG A 45 2.970 8.300 -14.305 1.00 12.42 H new ATOM 0 HH11 ARG A 45 3.122 5.646 -16.639 1.00 13.23 H new ATOM 0 HH12 ARG A 45 3.471 6.712 -18.003 1.00 13.23 H new ATOM 0 HH21 ARG A 45 3.383 9.658 -16.060 1.00 75.55 H new ATOM 0 HH22 ARG A 45 3.618 8.979 -17.674 1.00 75.55 H new ATOM 708 N GLY A 46 4.094 3.848 -10.061 1.00 54.04 N ATOM 709 CA GLY A 46 5.087 4.155 -9.051 1.00 71.42 C ATOM 710 C GLY A 46 4.619 5.238 -8.111 1.00 54.34 C ATOM 711 O GLY A 46 5.387 5.749 -7.290 1.00 33.12 O ATOM 0 H GLY A 46 3.330 3.256 -9.736 1.00 54.04 H new ATOM 0 HA2 GLY A 46 5.316 3.254 -8.481 1.00 71.42 H new ATOM 0 HA3 GLY A 46 6.012 4.469 -9.535 1.00 71.42 H new ATOM 715 N ARG A 47 3.366 5.590 -8.236 1.00 15.13 N ATOM 716 CA ARG A 47 2.758 6.597 -7.410 1.00 42.21 C ATOM 717 C ARG A 47 2.084 5.841 -6.271 1.00 64.31 C ATOM 718 O ARG A 47 1.406 4.829 -6.519 1.00 3.00 O ATOM 719 CB ARG A 47 1.700 7.310 -8.259 1.00 11.44 C ATOM 720 CG ARG A 47 1.318 8.747 -7.872 1.00 54.12 C ATOM 721 CD ARG A 47 0.625 8.886 -6.522 1.00 32.13 C ATOM 722 NE ARG A 47 0.159 10.272 -6.307 1.00 52.24 N ATOM 723 CZ ARG A 47 -0.382 10.754 -5.173 1.00 13.32 C ATOM 724 NH1 ARG A 47 -0.444 10.011 -4.088 1.00 3.14 N ATOM 725 NH2 ARG A 47 -0.839 11.994 -5.139 1.00 13.34 N ATOM 0 H ARG A 47 2.733 5.180 -8.923 1.00 15.13 H new ATOM 0 HA ARG A 47 3.469 7.330 -7.028 1.00 42.21 H new ATOM 0 HB2 ARG A 47 2.052 7.324 -9.290 1.00 11.44 H new ATOM 0 HB3 ARG A 47 0.793 6.706 -8.240 1.00 11.44 H new ATOM 0 HG2 ARG A 47 2.221 9.358 -7.865 1.00 54.12 H new ATOM 0 HG3 ARG A 47 0.664 9.154 -8.643 1.00 54.12 H new ATOM 0 HD2 ARG A 47 -0.222 8.202 -6.472 1.00 32.13 H new ATOM 0 HD3 ARG A 47 1.312 8.602 -5.725 1.00 32.13 H new ATOM 0 HE ARG A 47 0.256 10.921 -7.088 1.00 52.24 H new ATOM 0 HH11 ARG A 47 -0.080 9.058 -4.101 1.00 3.14 H new ATOM 0 HH12 ARG A 47 -0.856 10.388 -3.235 1.00 3.14 H new ATOM 0 HH21 ARG A 47 -0.781 12.582 -5.970 1.00 13.34 H new ATOM 0 HH22 ARG A 47 -1.250 12.363 -4.281 1.00 13.34 H new ATOM 739 N GLN A 48 2.269 6.282 -5.065 1.00 51.51 N ATOM 740 CA GLN A 48 1.666 5.600 -3.931 1.00 54.12 C ATOM 741 C GLN A 48 0.388 6.304 -3.577 1.00 21.20 C ATOM 742 O GLN A 48 0.312 7.512 -3.690 1.00 34.41 O ATOM 743 CB GLN A 48 2.599 5.561 -2.712 1.00 4.51 C ATOM 744 CG GLN A 48 3.970 4.961 -2.981 1.00 21.32 C ATOM 745 CD GLN A 48 4.793 4.805 -1.715 1.00 13.13 C ATOM 746 OE1 GLN A 48 4.764 3.752 -1.065 1.00 44.54 O ATOM 747 NE2 GLN A 48 5.499 5.837 -1.338 1.00 3.43 N ATOM 0 H GLN A 48 2.826 7.103 -4.828 1.00 51.51 H new ATOM 0 HA GLN A 48 1.472 4.565 -4.214 1.00 54.12 H new ATOM 0 HB2 GLN A 48 2.729 6.577 -2.338 1.00 4.51 H new ATOM 0 HB3 GLN A 48 2.116 4.989 -1.920 1.00 4.51 H new ATOM 0 HG2 GLN A 48 3.850 3.987 -3.455 1.00 21.32 H new ATOM 0 HG3 GLN A 48 4.509 5.595 -3.685 1.00 21.32 H new ATOM 0 HE21 GLN A 48 5.498 6.688 -1.900 1.00 3.43 H new ATOM 0 HE22 GLN A 48 6.051 5.792 -0.482 1.00 3.43 H new ATOM 756 N LEU A 49 -0.611 5.577 -3.174 1.00 11.40 N ATOM 757 CA LEU A 49 -1.881 6.196 -2.855 1.00 31.32 C ATOM 758 C LEU A 49 -2.425 5.619 -1.571 1.00 64.00 C ATOM 759 O LEU A 49 -2.159 4.463 -1.255 1.00 25.34 O ATOM 760 CB LEU A 49 -2.881 6.013 -4.002 1.00 23.34 C ATOM 761 CG LEU A 49 -4.215 6.769 -3.854 1.00 73.52 C ATOM 762 CD1 LEU A 49 -3.981 8.274 -3.766 1.00 62.23 C ATOM 763 CD2 LEU A 49 -5.137 6.451 -5.003 1.00 61.01 C ATOM 0 H LEU A 49 -0.582 4.564 -3.056 1.00 11.40 H new ATOM 0 HA LEU A 49 -1.724 7.266 -2.719 1.00 31.32 H new ATOM 0 HB2 LEU A 49 -2.405 6.333 -4.929 1.00 23.34 H new ATOM 0 HB3 LEU A 49 -3.097 4.950 -4.105 1.00 23.34 H new ATOM 0 HG LEU A 49 -4.686 6.440 -2.928 1.00 73.52 H new ATOM 0 HD11 LEU A 49 -4.938 8.786 -3.662 1.00 62.23 H new ATOM 0 HD12 LEU A 49 -3.355 8.495 -2.901 1.00 62.23 H new ATOM 0 HD13 LEU A 49 -3.482 8.618 -4.672 1.00 62.23 H new ATOM 0 HD21 LEU A 49 -6.073 6.995 -4.879 1.00 61.01 H new ATOM 0 HD22 LEU A 49 -4.666 6.748 -5.940 1.00 61.01 H new ATOM 0 HD23 LEU A 49 -5.339 5.380 -5.022 1.00 61.01 H new ATOM 775 N CYS A 50 -3.178 6.414 -0.847 1.00 11.31 N ATOM 776 CA CYS A 50 -3.689 6.028 0.444 1.00 73.51 C ATOM 777 C CYS A 50 -4.870 5.090 0.268 1.00 73.35 C ATOM 778 O CYS A 50 -5.856 5.459 -0.380 1.00 62.52 O ATOM 779 CB CYS A 50 -4.220 7.277 1.134 1.00 62.22 C ATOM 780 SG CYS A 50 -3.263 8.792 0.841 1.00 43.33 S ATOM 0 H CYS A 50 -3.454 7.351 -1.140 1.00 11.31 H new ATOM 0 HA CYS A 50 -2.897 5.545 1.017 1.00 73.51 H new ATOM 0 HB2 CYS A 50 -5.245 7.445 0.805 1.00 62.22 H new ATOM 0 HB3 CYS A 50 -4.256 7.092 2.208 1.00 62.22 H new ATOM 785 N ALA A 51 -4.796 3.904 0.822 1.00 0.42 N ATOM 786 CA ALA A 51 -5.925 3.014 0.784 1.00 72.24 C ATOM 787 C ALA A 51 -6.273 2.551 2.190 1.00 2.31 C ATOM 788 O ALA A 51 -5.399 2.520 3.070 1.00 72.32 O ATOM 789 CB ALA A 51 -5.711 1.870 -0.191 1.00 2.53 C ATOM 0 H ALA A 51 -3.973 3.537 1.300 1.00 0.42 H new ATOM 0 HA ALA A 51 -6.789 3.558 0.401 1.00 72.24 H new ATOM 0 HB1 ALA A 51 -6.587 1.221 -0.189 1.00 2.53 H new ATOM 0 HB2 ALA A 51 -5.558 2.270 -1.193 1.00 2.53 H new ATOM 0 HB3 ALA A 51 -4.834 1.296 0.108 1.00 2.53 H new ATOM 795 N PRO A 52 -7.549 2.228 2.436 1.00 33.33 N ATOM 796 CA PRO A 52 -8.043 1.907 3.782 1.00 0.22 C ATOM 797 C PRO A 52 -7.624 0.508 4.284 1.00 42.01 C ATOM 798 O PRO A 52 -8.121 -0.498 3.802 1.00 61.04 O ATOM 799 CB PRO A 52 -9.553 1.966 3.593 1.00 45.50 C ATOM 800 CG PRO A 52 -9.758 1.531 2.180 1.00 24.41 C ATOM 801 CD PRO A 52 -8.636 2.124 1.416 1.00 74.15 C ATOM 0 HA PRO A 52 -7.640 2.588 4.532 1.00 0.22 H new ATOM 0 HB2 PRO A 52 -10.069 1.308 4.292 1.00 45.50 H new ATOM 0 HB3 PRO A 52 -9.937 2.972 3.760 1.00 45.50 H new ATOM 0 HG2 PRO A 52 -9.756 0.444 2.100 1.00 24.41 H new ATOM 0 HG3 PRO A 52 -10.719 1.877 1.798 1.00 24.41 H new ATOM 0 HD2 PRO A 52 -8.342 1.494 0.577 1.00 74.15 H new ATOM 0 HD3 PRO A 52 -8.899 3.099 1.006 1.00 74.15 H new ATOM 809 N PRO A 53 -6.729 0.426 5.287 1.00 12.03 N ATOM 810 CA PRO A 53 -6.250 -0.866 5.813 1.00 63.21 C ATOM 811 C PRO A 53 -7.356 -1.630 6.542 1.00 5.43 C ATOM 812 O PRO A 53 -7.261 -2.835 6.761 1.00 65.03 O ATOM 813 CB PRO A 53 -5.142 -0.474 6.811 1.00 0.21 C ATOM 814 CG PRO A 53 -4.862 0.972 6.558 1.00 43.31 C ATOM 815 CD PRO A 53 -6.119 1.560 5.991 1.00 1.53 C ATOM 0 HA PRO A 53 -5.907 -1.523 5.014 1.00 63.21 H new ATOM 0 HB2 PRO A 53 -5.466 -0.636 7.839 1.00 0.21 H new ATOM 0 HB3 PRO A 53 -4.247 -1.078 6.660 1.00 0.21 H new ATOM 0 HG2 PRO A 53 -4.579 1.479 7.481 1.00 43.31 H new ATOM 0 HG3 PRO A 53 -4.031 1.090 5.862 1.00 43.31 H new ATOM 0 HD2 PRO A 53 -6.772 1.947 6.774 1.00 1.53 H new ATOM 0 HD3 PRO A 53 -5.907 2.388 5.314 1.00 1.53 H new ATOM 823 N ASP A 54 -8.402 -0.919 6.899 1.00 15.01 N ATOM 824 CA ASP A 54 -9.522 -1.488 7.638 1.00 24.43 C ATOM 825 C ASP A 54 -10.568 -2.107 6.698 1.00 63.45 C ATOM 826 O ASP A 54 -11.395 -2.923 7.116 1.00 14.51 O ATOM 827 CB ASP A 54 -10.153 -0.404 8.521 1.00 13.21 C ATOM 828 CG ASP A 54 -11.361 -0.869 9.291 1.00 32.33 C ATOM 829 OD1 ASP A 54 -11.195 -1.535 10.329 1.00 74.13 O ATOM 830 OD2 ASP A 54 -12.498 -0.566 8.872 1.00 32.04 O ATOM 0 H ASP A 54 -8.506 0.073 6.688 1.00 15.01 H new ATOM 0 HA ASP A 54 -9.146 -2.294 8.268 1.00 24.43 H new ATOM 0 HB2 ASP A 54 -9.404 -0.041 9.225 1.00 13.21 H new ATOM 0 HB3 ASP A 54 -10.437 0.441 7.894 1.00 13.21 H new ATOM 835 N GLN A 55 -10.512 -1.752 5.431 1.00 32.42 N ATOM 836 CA GLN A 55 -11.480 -2.252 4.471 1.00 74.24 C ATOM 837 C GLN A 55 -11.065 -3.617 3.925 1.00 0.44 C ATOM 838 O GLN A 55 -9.936 -3.792 3.449 1.00 21.43 O ATOM 839 CB GLN A 55 -11.688 -1.268 3.334 1.00 61.54 C ATOM 840 CG GLN A 55 -12.327 0.052 3.741 1.00 3.00 C ATOM 841 CD GLN A 55 -13.762 -0.071 4.153 1.00 64.20 C ATOM 842 OE1 GLN A 55 -14.067 -0.285 5.313 1.00 43.04 O ATOM 843 NE2 GLN A 55 -14.650 0.087 3.212 1.00 32.45 N ATOM 0 H GLN A 55 -9.811 -1.122 5.041 1.00 32.42 H new ATOM 0 HA GLN A 55 -12.427 -2.369 4.997 1.00 74.24 H new ATOM 0 HB2 GLN A 55 -10.723 -1.061 2.870 1.00 61.54 H new ATOM 0 HB3 GLN A 55 -12.312 -1.739 2.574 1.00 61.54 H new ATOM 0 HG2 GLN A 55 -11.758 0.481 4.566 1.00 3.00 H new ATOM 0 HG3 GLN A 55 -12.257 0.751 2.907 1.00 3.00 H new ATOM 0 HE21 GLN A 55 -14.351 0.265 2.253 1.00 32.45 H new ATOM 0 HE22 GLN A 55 -15.644 0.033 3.435 1.00 32.45 H new ATOM 852 N PRO A 56 -11.986 -4.595 4.001 1.00 30.03 N ATOM 853 CA PRO A 56 -11.776 -5.980 3.543 1.00 62.03 C ATOM 854 C PRO A 56 -11.138 -6.118 2.146 1.00 15.43 C ATOM 855 O PRO A 56 -10.316 -7.025 1.930 1.00 32.35 O ATOM 856 CB PRO A 56 -13.192 -6.544 3.523 1.00 31.53 C ATOM 857 CG PRO A 56 -13.886 -5.822 4.607 1.00 51.11 C ATOM 858 CD PRO A 56 -13.333 -4.431 4.593 1.00 31.34 C ATOM 0 HA PRO A 56 -11.071 -6.495 4.195 1.00 62.03 H new ATOM 0 HB2 PRO A 56 -13.674 -6.375 2.560 1.00 31.53 H new ATOM 0 HB3 PRO A 56 -13.194 -7.620 3.696 1.00 31.53 H new ATOM 0 HG2 PRO A 56 -14.964 -5.816 4.444 1.00 51.11 H new ATOM 0 HG3 PRO A 56 -13.712 -6.302 5.570 1.00 51.11 H new ATOM 0 HD2 PRO A 56 -13.953 -3.760 3.998 1.00 31.34 H new ATOM 0 HD3 PRO A 56 -13.281 -4.011 5.597 1.00 31.34 H new ATOM 866 N TRP A 57 -11.509 -5.238 1.197 1.00 73.12 N ATOM 867 CA TRP A 57 -10.972 -5.332 -0.166 1.00 62.23 C ATOM 868 C TRP A 57 -9.446 -5.166 -0.162 1.00 51.50 C ATOM 869 O TRP A 57 -8.739 -5.837 -0.910 1.00 71.04 O ATOM 870 CB TRP A 57 -11.650 -4.320 -1.153 1.00 5.53 C ATOM 871 CG TRP A 57 -11.290 -2.848 -0.978 1.00 51.54 C ATOM 872 CD1 TRP A 57 -11.838 -1.937 -0.108 1.00 4.02 C ATOM 873 CD2 TRP A 57 -10.305 -2.122 -1.731 1.00 1.42 C ATOM 874 NE1 TRP A 57 -11.241 -0.715 -0.272 1.00 30.52 N ATOM 875 CE2 TRP A 57 -10.296 -0.804 -1.255 1.00 24.02 C ATOM 876 CE3 TRP A 57 -9.420 -2.467 -2.755 1.00 75.45 C ATOM 877 CZ2 TRP A 57 -9.438 0.168 -1.772 1.00 55.01 C ATOM 878 CZ3 TRP A 57 -8.574 -1.494 -3.261 1.00 74.32 C ATOM 879 CH2 TRP A 57 -8.589 -0.201 -2.765 1.00 13.33 C ATOM 0 H TRP A 57 -12.164 -4.471 1.347 1.00 73.12 H new ATOM 0 HA TRP A 57 -11.211 -6.330 -0.534 1.00 62.23 H new ATOM 0 HB2 TRP A 57 -11.394 -4.614 -2.171 1.00 5.53 H new ATOM 0 HB3 TRP A 57 -12.731 -4.420 -1.054 1.00 5.53 H new ATOM 0 HD1 TRP A 57 -12.624 -2.152 0.601 1.00 4.02 H new ATOM 0 HE1 TRP A 57 -11.466 0.128 0.256 1.00 30.52 H new ATOM 0 HE3 TRP A 57 -9.396 -3.474 -3.145 1.00 75.45 H new ATOM 0 HZ2 TRP A 57 -9.449 1.180 -1.395 1.00 55.01 H new ATOM 0 HZ3 TRP A 57 -7.890 -1.748 -4.057 1.00 74.32 H new ATOM 0 HH2 TRP A 57 -7.910 0.530 -3.178 1.00 13.33 H new ATOM 890 N VAL A 58 -8.960 -4.313 0.731 1.00 51.35 N ATOM 891 CA VAL A 58 -7.545 -4.032 0.852 1.00 50.43 C ATOM 892 C VAL A 58 -6.794 -5.222 1.433 1.00 41.25 C ATOM 893 O VAL A 58 -5.724 -5.577 0.945 1.00 35.45 O ATOM 894 CB VAL A 58 -7.290 -2.738 1.687 1.00 62.54 C ATOM 895 CG1 VAL A 58 -5.816 -2.531 1.968 1.00 73.30 C ATOM 896 CG2 VAL A 58 -7.818 -1.536 0.939 1.00 75.41 C ATOM 0 H VAL A 58 -9.542 -3.798 1.391 1.00 51.35 H new ATOM 0 HA VAL A 58 -7.159 -3.855 -0.152 1.00 50.43 H new ATOM 0 HB VAL A 58 -7.809 -2.854 2.639 1.00 62.54 H new ATOM 0 HG11 VAL A 58 -5.681 -1.620 2.551 1.00 73.30 H new ATOM 0 HG12 VAL A 58 -5.430 -3.382 2.529 1.00 73.30 H new ATOM 0 HG13 VAL A 58 -5.275 -2.442 1.026 1.00 73.30 H new ATOM 0 HG21 VAL A 58 -7.638 -0.635 1.525 1.00 75.41 H new ATOM 0 HG22 VAL A 58 -7.309 -1.452 -0.021 1.00 75.41 H new ATOM 0 HG23 VAL A 58 -8.889 -1.653 0.772 1.00 75.41 H new ATOM 906 N GLU A 59 -7.371 -5.859 2.433 1.00 32.23 N ATOM 907 CA GLU A 59 -6.724 -6.988 3.083 1.00 52.01 C ATOM 908 C GLU A 59 -6.410 -8.113 2.086 1.00 60.20 C ATOM 909 O GLU A 59 -5.290 -8.613 2.042 1.00 43.41 O ATOM 910 CB GLU A 59 -7.554 -7.507 4.255 1.00 62.33 C ATOM 911 CG GLU A 59 -7.793 -6.465 5.340 1.00 51.31 C ATOM 912 CD GLU A 59 -8.509 -7.026 6.538 1.00 50.31 C ATOM 913 OE1 GLU A 59 -7.836 -7.516 7.469 1.00 3.05 O ATOM 914 OE2 GLU A 59 -9.752 -6.997 6.580 1.00 33.30 O ATOM 0 H GLU A 59 -8.285 -5.617 2.815 1.00 32.23 H new ATOM 0 HA GLU A 59 -5.775 -6.629 3.481 1.00 52.01 H new ATOM 0 HB2 GLU A 59 -8.516 -7.858 3.881 1.00 62.33 H new ATOM 0 HB3 GLU A 59 -7.050 -8.368 4.694 1.00 62.33 H new ATOM 0 HG2 GLU A 59 -6.836 -6.050 5.656 1.00 51.31 H new ATOM 0 HG3 GLU A 59 -8.376 -5.643 4.926 1.00 51.31 H new ATOM 921 N ARG A 60 -7.384 -8.471 1.267 1.00 21.10 N ATOM 922 CA ARG A 60 -7.198 -9.522 0.274 1.00 12.01 C ATOM 923 C ARG A 60 -6.158 -9.207 -0.803 1.00 4.34 C ATOM 924 O ARG A 60 -5.383 -10.092 -1.192 1.00 32.55 O ATOM 925 CB ARG A 60 -8.521 -9.990 -0.323 1.00 24.35 C ATOM 926 CG ARG A 60 -9.029 -11.287 0.287 1.00 5.22 C ATOM 927 CD ARG A 60 -9.203 -11.223 1.798 1.00 3.42 C ATOM 928 NE ARG A 60 -10.286 -10.338 2.215 1.00 4.42 N ATOM 929 CZ ARG A 60 -10.607 -10.110 3.491 1.00 41.34 C ATOM 930 NH1 ARG A 60 -9.839 -10.579 4.466 1.00 44.34 N ATOM 931 NH2 ARG A 60 -11.681 -9.405 3.784 1.00 61.13 N ATOM 0 H ARG A 60 -8.313 -8.051 1.268 1.00 21.10 H new ATOM 0 HA ARG A 60 -6.773 -10.357 0.832 1.00 12.01 H new ATOM 0 HB2 ARG A 60 -9.271 -9.212 -0.182 1.00 24.35 H new ATOM 0 HB3 ARG A 60 -8.400 -10.125 -1.398 1.00 24.35 H new ATOM 0 HG2 ARG A 60 -9.985 -11.544 -0.170 1.00 5.22 H new ATOM 0 HG3 ARG A 60 -8.333 -12.090 0.043 1.00 5.22 H new ATOM 0 HD2 ARG A 60 -9.396 -12.226 2.178 1.00 3.42 H new ATOM 0 HD3 ARG A 60 -8.271 -10.884 2.251 1.00 3.42 H new ATOM 0 HE ARG A 60 -10.828 -9.867 1.491 1.00 4.42 H new ATOM 0 HH11 ARG A 60 -9.001 -11.115 4.242 1.00 44.34 H new ATOM 0 HH12 ARG A 60 -10.087 -10.403 5.440 1.00 44.34 H new ATOM 0 HH21 ARG A 60 -12.267 -9.034 3.036 1.00 61.13 H new ATOM 0 HH22 ARG A 60 -11.926 -9.231 4.759 1.00 61.13 H new ATOM 945 N ILE A 61 -6.123 -7.983 -1.286 1.00 65.32 N ATOM 946 CA ILE A 61 -5.118 -7.610 -2.287 1.00 43.20 C ATOM 947 C ILE A 61 -3.715 -7.563 -1.682 1.00 63.44 C ATOM 948 O ILE A 61 -2.741 -7.946 -2.330 1.00 15.33 O ATOM 949 CB ILE A 61 -5.477 -6.317 -3.048 1.00 25.54 C ATOM 950 CG1 ILE A 61 -5.866 -5.229 -2.059 1.00 62.42 C ATOM 951 CG2 ILE A 61 -6.583 -6.591 -4.074 1.00 1.11 C ATOM 952 CD1 ILE A 61 -6.266 -3.937 -2.682 1.00 14.30 C ATOM 0 H ILE A 61 -6.761 -7.235 -1.015 1.00 65.32 H new ATOM 0 HA ILE A 61 -5.118 -8.400 -3.038 1.00 43.20 H new ATOM 0 HB ILE A 61 -4.607 -5.965 -3.602 1.00 25.54 H new ATOM 0 HG12 ILE A 61 -6.691 -5.592 -1.446 1.00 62.42 H new ATOM 0 HG13 ILE A 61 -5.026 -5.049 -1.388 1.00 62.42 H new ATOM 0 HG21 ILE A 61 -6.825 -5.669 -4.603 1.00 1.11 H new ATOM 0 HG22 ILE A 61 -6.240 -7.339 -4.788 1.00 1.11 H new ATOM 0 HG23 ILE A 61 -7.472 -6.959 -3.561 1.00 1.11 H new ATOM 0 HD11 ILE A 61 -6.526 -3.222 -1.902 1.00 14.30 H new ATOM 0 HD12 ILE A 61 -5.437 -3.545 -3.271 1.00 14.30 H new ATOM 0 HD13 ILE A 61 -7.128 -4.097 -3.330 1.00 14.30 H new ATOM 964 N ILE A 62 -3.627 -7.128 -0.432 1.00 65.53 N ATOM 965 CA ILE A 62 -2.370 -7.167 0.312 1.00 53.44 C ATOM 966 C ILE A 62 -1.852 -8.605 0.416 1.00 41.03 C ATOM 967 O ILE A 62 -0.699 -8.876 0.096 1.00 3.22 O ATOM 968 CB ILE A 62 -2.515 -6.542 1.728 1.00 75.14 C ATOM 969 CG1 ILE A 62 -2.786 -5.040 1.614 1.00 60.32 C ATOM 970 CG2 ILE A 62 -1.288 -6.816 2.585 1.00 44.12 C ATOM 971 CD1 ILE A 62 -2.918 -4.328 2.945 1.00 64.14 C ATOM 0 H ILE A 62 -4.413 -6.742 0.092 1.00 65.53 H new ATOM 0 HA ILE A 62 -1.646 -6.567 -0.240 1.00 53.44 H new ATOM 0 HB ILE A 62 -3.364 -7.011 2.224 1.00 75.14 H new ATOM 0 HG12 ILE A 62 -1.977 -4.579 1.047 1.00 60.32 H new ATOM 0 HG13 ILE A 62 -3.702 -4.890 1.043 1.00 60.32 H new ATOM 0 HG21 ILE A 62 -1.423 -6.365 3.568 1.00 44.12 H new ATOM 0 HG22 ILE A 62 -1.154 -7.892 2.695 1.00 44.12 H new ATOM 0 HG23 ILE A 62 -0.407 -6.387 2.107 1.00 44.12 H new ATOM 0 HD11 ILE A 62 -3.109 -3.269 2.774 1.00 64.14 H new ATOM 0 HD12 ILE A 62 -3.746 -4.759 3.508 1.00 64.14 H new ATOM 0 HD13 ILE A 62 -1.994 -4.443 3.512 1.00 64.14 H new ATOM 983 N GLN A 63 -2.726 -9.521 0.829 1.00 23.13 N ATOM 984 CA GLN A 63 -2.401 -10.957 0.935 1.00 33.31 C ATOM 985 C GLN A 63 -1.907 -11.481 -0.402 1.00 3.33 C ATOM 986 O GLN A 63 -0.992 -12.307 -0.467 1.00 52.15 O ATOM 987 CB GLN A 63 -3.646 -11.760 1.344 1.00 72.34 C ATOM 988 CG GLN A 63 -4.220 -11.417 2.710 1.00 23.11 C ATOM 989 CD GLN A 63 -3.357 -11.860 3.879 1.00 44.25 C ATOM 990 OE1 GLN A 63 -2.132 -11.952 3.787 1.00 72.13 O ATOM 991 NE2 GLN A 63 -3.994 -12.122 4.988 1.00 11.54 N ATOM 0 H GLN A 63 -3.683 -9.296 1.102 1.00 23.13 H new ATOM 0 HA GLN A 63 -1.624 -11.073 1.691 1.00 33.31 H new ATOM 0 HB2 GLN A 63 -4.421 -11.605 0.593 1.00 72.34 H new ATOM 0 HB3 GLN A 63 -3.395 -12.821 1.329 1.00 72.34 H new ATOM 0 HG2 GLN A 63 -4.366 -10.338 2.769 1.00 23.11 H new ATOM 0 HG3 GLN A 63 -5.203 -11.878 2.804 1.00 23.11 H new ATOM 0 HE21 GLN A 63 -5.010 -12.034 5.026 1.00 11.54 H new ATOM 0 HE22 GLN A 63 -3.476 -12.414 5.817 1.00 11.54 H new ATOM 1000 N ARG A 64 -2.510 -10.991 -1.464 1.00 74.22 N ATOM 1001 CA ARG A 64 -2.160 -11.382 -2.795 1.00 10.12 C ATOM 1002 C ARG A 64 -0.758 -10.877 -3.162 1.00 53.05 C ATOM 1003 O ARG A 64 -0.001 -11.562 -3.839 1.00 62.42 O ATOM 1004 CB ARG A 64 -3.202 -10.875 -3.771 1.00 43.31 C ATOM 1005 CG ARG A 64 -2.991 -11.347 -5.182 1.00 10.54 C ATOM 1006 CD ARG A 64 -4.089 -10.854 -6.077 1.00 40.14 C ATOM 1007 NE ARG A 64 -5.419 -11.380 -5.698 1.00 60.00 N ATOM 1008 CZ ARG A 64 -6.420 -11.624 -6.561 1.00 62.45 C ATOM 1009 NH1 ARG A 64 -6.207 -11.543 -7.874 1.00 15.00 N ATOM 1010 NH2 ARG A 64 -7.617 -11.996 -6.111 1.00 12.33 N ATOM 0 H ARG A 64 -3.263 -10.304 -1.418 1.00 74.22 H new ATOM 0 HA ARG A 64 -2.138 -12.470 -2.850 1.00 10.12 H new ATOM 0 HB2 ARG A 64 -4.188 -11.195 -3.434 1.00 43.31 H new ATOM 0 HB3 ARG A 64 -3.199 -9.785 -3.758 1.00 43.31 H new ATOM 0 HG2 ARG A 64 -2.028 -10.991 -5.549 1.00 10.54 H new ATOM 0 HG3 ARG A 64 -2.958 -12.436 -5.205 1.00 10.54 H new ATOM 0 HD2 ARG A 64 -4.113 -9.765 -6.048 1.00 40.14 H new ATOM 0 HD3 ARG A 64 -3.870 -11.141 -7.105 1.00 40.14 H new ATOM 0 HE ARG A 64 -5.588 -11.571 -4.711 1.00 60.00 H new ATOM 0 HH11 ARG A 64 -5.282 -11.295 -8.226 1.00 15.00 H new ATOM 0 HH12 ARG A 64 -6.969 -11.729 -8.527 1.00 15.00 H new ATOM 0 HH21 ARG A 64 -7.776 -12.097 -5.109 1.00 12.33 H new ATOM 0 HH22 ARG A 64 -8.374 -12.180 -6.769 1.00 12.33 H new ATOM 1024 N LEU A 65 -0.408 -9.692 -2.702 1.00 50.33 N ATOM 1025 CA LEU A 65 0.917 -9.155 -2.956 1.00 45.01 C ATOM 1026 C LEU A 65 1.956 -9.819 -2.067 1.00 74.14 C ATOM 1027 O LEU A 65 3.085 -10.059 -2.497 1.00 53.01 O ATOM 1028 CB LEU A 65 0.956 -7.645 -2.742 1.00 23.54 C ATOM 1029 CG LEU A 65 0.049 -6.801 -3.631 1.00 22.55 C ATOM 1030 CD1 LEU A 65 0.221 -5.339 -3.291 1.00 3.22 C ATOM 1031 CD2 LEU A 65 0.347 -7.051 -5.103 1.00 2.20 C ATOM 0 H LEU A 65 -1.017 -9.085 -2.154 1.00 50.33 H new ATOM 0 HA LEU A 65 1.153 -9.367 -3.999 1.00 45.01 H new ATOM 0 HB2 LEU A 65 0.697 -7.442 -1.703 1.00 23.54 H new ATOM 0 HB3 LEU A 65 1.982 -7.308 -2.886 1.00 23.54 H new ATOM 0 HG LEU A 65 -0.987 -7.087 -3.449 1.00 22.55 H new ATOM 0 HD11 LEU A 65 -0.428 -4.738 -3.928 1.00 3.22 H new ATOM 0 HD12 LEU A 65 -0.043 -5.175 -2.246 1.00 3.22 H new ATOM 0 HD13 LEU A 65 1.259 -5.047 -3.453 1.00 3.22 H new ATOM 0 HD21 LEU A 65 -0.313 -6.438 -5.717 1.00 2.20 H new ATOM 0 HD22 LEU A 65 1.384 -6.791 -5.313 1.00 2.20 H new ATOM 0 HD23 LEU A 65 0.183 -8.104 -5.334 1.00 2.20 H new ATOM 1043 N GLN A 66 1.564 -10.140 -0.833 1.00 14.35 N ATOM 1044 CA GLN A 66 2.471 -10.743 0.164 1.00 75.44 C ATOM 1045 C GLN A 66 3.108 -12.053 -0.259 1.00 73.41 C ATOM 1046 O GLN A 66 4.117 -12.466 0.317 1.00 62.13 O ATOM 1047 CB GLN A 66 1.839 -10.859 1.539 1.00 5.52 C ATOM 1048 CG GLN A 66 1.584 -9.531 2.180 1.00 14.24 C ATOM 1049 CD GLN A 66 1.047 -9.655 3.580 1.00 35.12 C ATOM 1050 OE1 GLN A 66 -0.151 -9.714 3.792 1.00 12.43 O ATOM 1051 NE2 GLN A 66 1.928 -9.699 4.541 1.00 4.42 N ATOM 0 H GLN A 66 0.614 -9.993 -0.491 1.00 14.35 H new ATOM 0 HA GLN A 66 3.292 -10.029 0.229 1.00 75.44 H new ATOM 0 HB2 GLN A 66 0.898 -11.402 1.455 1.00 5.52 H new ATOM 0 HB3 GLN A 66 2.491 -11.448 2.184 1.00 5.52 H new ATOM 0 HG2 GLN A 66 2.511 -8.958 2.200 1.00 14.24 H new ATOM 0 HG3 GLN A 66 0.875 -8.969 1.572 1.00 14.24 H new ATOM 0 HE21 GLN A 66 2.923 -9.647 4.323 1.00 4.42 H new ATOM 0 HE22 GLN A 66 1.622 -9.786 5.510 1.00 4.42 H new ATOM 1060 N ARG A 67 2.536 -12.719 -1.244 1.00 0.01 N ATOM 1061 CA ARG A 67 3.139 -13.961 -1.745 1.00 54.34 C ATOM 1062 C ARG A 67 4.522 -13.709 -2.379 1.00 3.31 C ATOM 1063 O ARG A 67 5.298 -14.638 -2.575 1.00 74.12 O ATOM 1064 CB ARG A 67 2.214 -14.741 -2.693 1.00 43.02 C ATOM 1065 CG ARG A 67 1.802 -14.012 -3.956 1.00 33.10 C ATOM 1066 CD ARG A 67 0.893 -14.883 -4.808 1.00 43.01 C ATOM 1067 NE ARG A 67 0.402 -14.180 -5.997 1.00 32.14 N ATOM 1068 CZ ARG A 67 -0.407 -14.712 -6.929 1.00 71.14 C ATOM 1069 NH1 ARG A 67 -0.794 -15.978 -6.846 1.00 42.42 N ATOM 1070 NH2 ARG A 67 -0.818 -13.974 -7.945 1.00 42.53 N ATOM 0 H ARG A 67 1.674 -12.438 -1.711 1.00 0.01 H new ATOM 0 HA ARG A 67 3.286 -14.598 -0.873 1.00 54.34 H new ATOM 0 HB2 ARG A 67 2.713 -15.668 -2.977 1.00 43.02 H new ATOM 0 HB3 ARG A 67 1.313 -15.018 -2.145 1.00 43.02 H new ATOM 0 HG2 ARG A 67 1.288 -13.087 -3.696 1.00 33.10 H new ATOM 0 HG3 ARG A 67 2.688 -13.735 -4.527 1.00 33.10 H new ATOM 0 HD2 ARG A 67 1.435 -15.777 -5.116 1.00 43.01 H new ATOM 0 HD3 ARG A 67 0.045 -15.214 -4.209 1.00 43.01 H new ATOM 0 HE ARG A 67 0.697 -13.212 -6.127 1.00 32.14 H new ATOM 0 HH11 ARG A 67 -0.477 -16.558 -6.069 1.00 42.42 H new ATOM 0 HH12 ARG A 67 -1.408 -16.371 -7.559 1.00 42.42 H new ATOM 0 HH21 ARG A 67 -0.521 -13.001 -8.022 1.00 42.53 H new ATOM 0 HH22 ARG A 67 -1.432 -14.377 -8.653 1.00 42.53 H new