USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=7 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 Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0152 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.54) 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 : amide:sc= -2.92! C(o=-2.9!,f=-4.4!) USER MOD Single : A 26 HIS : no HD1:sc= -0.0412 X(o=-0.041,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0197 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.406 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.0161 USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 55 GLN :FLIP amide:sc= -0.45 F(o=-1.3,f=-0.45) USER MOD Single : A 63 GLN : amide:sc= -2.26! C(o=-2.3!,f=-10!) USER MOD Single : A 66 GLN : amide:sc= -0.236 K(o=-0.24,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 8 3.631 9.825 5.289 1.00 32.22 N ATOM 88 CA CYS A 8 2.383 9.117 5.541 1.00 60.34 C ATOM 89 C CYS A 8 1.297 9.633 4.636 1.00 1.50 C ATOM 90 O CYS A 8 1.153 10.842 4.458 1.00 72.34 O ATOM 91 CB CYS A 8 1.964 9.121 7.019 1.00 53.22 C ATOM 92 SG CYS A 8 1.630 10.764 7.773 1.00 40.42 S ATOM 0 HA CYS A 8 2.557 8.067 5.304 1.00 60.34 H new ATOM 0 HB2 CYS A 8 1.067 8.510 7.121 1.00 53.22 H new ATOM 0 HB3 CYS A 8 2.749 8.634 7.597 1.00 53.22 H new ATOM 97 N CYS A 9 0.551 8.720 4.052 1.00 12.15 N ATOM 98 CA CYS A 9 -0.420 9.071 3.029 1.00 1.43 C ATOM 99 C CYS A 9 -1.551 9.926 3.572 1.00 61.01 C ATOM 100 O CYS A 9 -2.239 9.535 4.502 1.00 52.31 O ATOM 101 CB CYS A 9 -0.960 7.849 2.363 1.00 13.35 C ATOM 102 SG CYS A 9 -1.157 8.070 0.574 1.00 14.10 S ATOM 0 H CYS A 9 0.596 7.724 4.267 1.00 12.15 H new ATOM 0 HA CYS A 9 0.109 9.670 2.287 1.00 1.43 H new ATOM 0 HB2 CYS A 9 -0.291 7.009 2.552 1.00 13.35 H new ATOM 0 HB3 CYS A 9 -1.924 7.594 2.804 1.00 13.35 H new ATOM 107 N LEU A 10 -1.741 11.072 2.921 1.00 12.24 N ATOM 108 CA LEU A 10 -2.658 12.140 3.319 1.00 33.04 C ATOM 109 C LEU A 10 -4.072 11.679 3.618 1.00 43.20 C ATOM 110 O LEU A 10 -4.592 11.949 4.705 1.00 14.22 O ATOM 111 CB LEU A 10 -2.706 13.225 2.238 1.00 14.04 C ATOM 112 CG LEU A 10 -1.372 13.868 1.861 1.00 65.34 C ATOM 113 CD1 LEU A 10 -1.574 14.936 0.797 1.00 53.15 C ATOM 114 CD2 LEU A 10 -0.676 14.439 3.086 1.00 61.34 C ATOM 0 H LEU A 10 -1.237 11.292 2.062 1.00 12.24 H new ATOM 0 HA LEU A 10 -2.255 12.530 4.254 1.00 33.04 H new ATOM 0 HB2 LEU A 10 -3.143 12.792 1.338 1.00 14.04 H new ATOM 0 HB3 LEU A 10 -3.382 14.012 2.573 1.00 14.04 H new ATOM 0 HG LEU A 10 -0.727 13.094 1.445 1.00 65.34 H new ATOM 0 HD11 LEU A 10 -0.613 15.382 0.542 1.00 53.15 H new ATOM 0 HD12 LEU A 10 -2.012 14.485 -0.093 1.00 53.15 H new ATOM 0 HD13 LEU A 10 -2.242 15.708 1.179 1.00 53.15 H new ATOM 0 HD21 LEU A 10 0.271 14.890 2.789 1.00 61.34 H new ATOM 0 HD22 LEU A 10 -1.311 15.197 3.545 1.00 61.34 H new ATOM 0 HD23 LEU A 10 -0.488 13.640 3.803 1.00 61.34 H new ATOM 126 N SER A 11 -4.702 10.990 2.680 1.00 51.24 N ATOM 127 CA SER A 11 -6.096 10.626 2.857 1.00 61.23 C ATOM 128 C SER A 11 -6.531 9.748 1.740 1.00 3.22 C ATOM 129 O SER A 11 -6.117 9.948 0.588 1.00 44.53 O ATOM 130 CB SER A 11 -7.001 11.881 2.919 1.00 52.53 C ATOM 131 OG SER A 11 -6.897 12.660 1.733 1.00 34.22 O ATOM 0 H SER A 11 -4.280 10.677 1.806 1.00 51.24 H new ATOM 0 HA SER A 11 -6.190 10.092 3.803 1.00 61.23 H new ATOM 0 HB2 SER A 11 -8.037 11.576 3.065 1.00 52.53 H new ATOM 0 HB3 SER A 11 -6.723 12.489 3.780 1.00 52.53 H new ATOM 0 HG SER A 11 -7.482 13.443 1.804 1.00 34.22 H new ATOM 137 N VAL A 12 -7.350 8.786 2.042 1.00 60.54 N ATOM 138 CA VAL A 12 -7.782 7.871 1.035 1.00 10.43 C ATOM 139 C VAL A 12 -9.149 8.314 0.550 1.00 34.15 C ATOM 140 O VAL A 12 -9.820 9.121 1.216 1.00 4.12 O ATOM 141 CB VAL A 12 -7.844 6.398 1.576 1.00 20.20 C ATOM 142 CG1 VAL A 12 -6.723 6.125 2.564 1.00 42.44 C ATOM 143 CG2 VAL A 12 -9.194 5.992 2.142 1.00 44.15 C ATOM 0 H VAL A 12 -7.730 8.617 2.973 1.00 60.54 H new ATOM 0 HA VAL A 12 -7.065 7.877 0.214 1.00 10.43 H new ATOM 0 HB VAL A 12 -7.701 5.765 0.701 1.00 20.20 H new ATOM 0 HG11 VAL A 12 -6.794 5.097 2.920 1.00 42.44 H new ATOM 0 HG12 VAL A 12 -5.761 6.274 2.073 1.00 42.44 H new ATOM 0 HG13 VAL A 12 -6.808 6.808 3.409 1.00 42.44 H new ATOM 0 HG21 VAL A 12 -9.146 4.961 2.492 1.00 44.15 H new ATOM 0 HG22 VAL A 12 -9.451 6.647 2.975 1.00 44.15 H new ATOM 0 HG23 VAL A 12 -9.954 6.077 1.366 1.00 44.15 H new ATOM 153 N THR A 13 -9.549 7.833 -0.575 1.00 5.21 N ATOM 154 CA THR A 13 -10.850 8.151 -1.089 1.00 44.24 C ATOM 155 C THR A 13 -11.729 6.913 -0.888 1.00 53.51 C ATOM 156 O THR A 13 -11.223 5.910 -0.364 1.00 72.23 O ATOM 157 CB THR A 13 -10.796 8.609 -2.585 1.00 41.22 C ATOM 158 OG1 THR A 13 -12.076 9.085 -3.020 1.00 72.10 O ATOM 159 CG2 THR A 13 -10.342 7.488 -3.494 1.00 62.32 C ATOM 0 H THR A 13 -8.995 7.213 -1.166 1.00 5.21 H new ATOM 0 HA THR A 13 -11.273 9.000 -0.552 1.00 44.24 H new ATOM 0 HB THR A 13 -10.070 9.420 -2.644 1.00 41.22 H new ATOM 0 HG1 THR A 13 -12.019 9.367 -3.957 1.00 72.10 H new ATOM 0 HG21 THR A 13 -10.317 7.843 -4.524 1.00 62.32 H new ATOM 0 HG22 THR A 13 -9.345 7.161 -3.198 1.00 62.32 H new ATOM 0 HG23 THR A 13 -11.037 6.652 -3.415 1.00 62.32 H new ATOM 167 N GLN A 14 -13.021 6.989 -1.266 1.00 72.24 N ATOM 168 CA GLN A 14 -13.989 5.880 -1.098 1.00 54.25 C ATOM 169 C GLN A 14 -13.340 4.535 -1.453 1.00 52.21 C ATOM 170 O GLN A 14 -13.288 3.615 -0.620 1.00 62.22 O ATOM 171 CB GLN A 14 -15.224 6.132 -1.956 1.00 64.22 C ATOM 172 CG GLN A 14 -16.311 5.093 -1.794 1.00 63.01 C ATOM 173 CD GLN A 14 -17.529 5.390 -2.633 1.00 4.33 C ATOM 174 OE1 GLN A 14 -17.430 5.981 -3.702 1.00 34.34 O ATOM 175 NE2 GLN A 14 -18.678 4.998 -2.157 1.00 33.11 N ATOM 0 H GLN A 14 -13.425 7.820 -1.697 1.00 72.24 H new ATOM 0 HA GLN A 14 -14.296 5.837 -0.053 1.00 54.25 H new ATOM 0 HB2 GLN A 14 -15.632 7.111 -1.707 1.00 64.22 H new ATOM 0 HB3 GLN A 14 -14.924 6.168 -3.003 1.00 64.22 H new ATOM 0 HG2 GLN A 14 -15.916 4.114 -2.067 1.00 63.01 H new ATOM 0 HG3 GLN A 14 -16.602 5.038 -0.745 1.00 63.01 H new ATOM 0 HE21 GLN A 14 -18.719 4.509 -1.263 1.00 33.11 H new ATOM 0 HE22 GLN A 14 -19.535 5.181 -2.679 1.00 33.11 H new ATOM 184 N LYS A 15 -12.850 4.429 -2.664 1.00 22.52 N ATOM 185 CA LYS A 15 -12.043 3.314 -3.054 1.00 43.32 C ATOM 186 C LYS A 15 -11.014 3.788 -4.068 1.00 5.22 C ATOM 187 O LYS A 15 -11.333 3.937 -5.245 1.00 71.14 O ATOM 188 CB LYS A 15 -12.852 2.146 -3.608 1.00 34.33 C ATOM 189 CG LYS A 15 -11.964 0.954 -3.941 1.00 31.41 C ATOM 190 CD LYS A 15 -12.744 -0.236 -4.449 1.00 14.14 C ATOM 191 CE LYS A 15 -13.484 0.075 -5.735 1.00 14.23 C ATOM 192 NZ LYS A 15 -14.218 -1.098 -6.236 1.00 32.34 N ATOM 0 H LYS A 15 -13.003 5.116 -3.402 1.00 22.52 H new ATOM 0 HA LYS A 15 -11.550 2.930 -2.161 1.00 43.32 H new ATOM 0 HB2 LYS A 15 -13.605 1.847 -2.879 1.00 34.33 H new ATOM 0 HB3 LYS A 15 -13.385 2.465 -4.504 1.00 34.33 H new ATOM 0 HG2 LYS A 15 -11.233 1.251 -4.693 1.00 31.41 H new ATOM 0 HG3 LYS A 15 -11.406 0.663 -3.051 1.00 31.41 H new ATOM 0 HD2 LYS A 15 -12.063 -1.071 -4.616 1.00 14.14 H new ATOM 0 HD3 LYS A 15 -13.457 -0.553 -3.688 1.00 14.14 H new ATOM 0 HE2 LYS A 15 -14.181 0.895 -5.565 1.00 14.23 H new ATOM 0 HE3 LYS A 15 -12.775 0.411 -6.491 1.00 14.23 H new ATOM 0 HZ1 LYS A 15 -14.712 -0.848 -7.116 1.00 32.34 H new ATOM 0 HZ2 LYS A 15 -13.549 -1.873 -6.422 1.00 32.34 H new ATOM 0 HZ3 LYS A 15 -14.912 -1.403 -5.524 1.00 32.34 H new ATOM 206 N PRO A 16 -9.781 4.084 -3.605 1.00 62.41 N ATOM 207 CA PRO A 16 -8.704 4.641 -4.437 1.00 1.12 C ATOM 208 C PRO A 16 -8.505 3.980 -5.818 1.00 55.42 C ATOM 209 O PRO A 16 -8.871 4.565 -6.844 1.00 73.42 O ATOM 210 CB PRO A 16 -7.453 4.508 -3.552 1.00 15.23 C ATOM 211 CG PRO A 16 -7.888 3.706 -2.366 1.00 50.34 C ATOM 212 CD PRO A 16 -9.331 3.917 -2.216 1.00 24.00 C ATOM 0 HA PRO A 16 -8.945 5.666 -4.720 1.00 1.12 H new ATOM 0 HB2 PRO A 16 -6.644 4.011 -4.087 1.00 15.23 H new ATOM 0 HB3 PRO A 16 -7.080 5.486 -3.249 1.00 15.23 H new ATOM 0 HG2 PRO A 16 -7.665 2.649 -2.512 1.00 50.34 H new ATOM 0 HG3 PRO A 16 -7.356 4.023 -1.469 1.00 50.34 H new ATOM 0 HD2 PRO A 16 -9.816 3.069 -1.733 1.00 24.00 H new ATOM 0 HD3 PRO A 16 -9.551 4.797 -1.611 1.00 24.00 H new ATOM 220 N ILE A 17 -7.961 2.781 -5.851 1.00 5.31 N ATOM 221 CA ILE A 17 -7.662 2.120 -7.117 1.00 44.05 C ATOM 222 C ILE A 17 -7.905 0.638 -7.002 1.00 25.44 C ATOM 223 O ILE A 17 -8.052 0.130 -5.894 1.00 34.20 O ATOM 224 CB ILE A 17 -6.166 2.334 -7.609 1.00 61.34 C ATOM 225 CG1 ILE A 17 -5.082 1.734 -6.647 1.00 0.22 C ATOM 226 CG2 ILE A 17 -5.871 3.780 -7.946 1.00 12.54 C ATOM 227 CD1 ILE A 17 -4.991 2.355 -5.262 1.00 45.33 C ATOM 0 H ILE A 17 -7.715 2.241 -5.022 1.00 5.31 H new ATOM 0 HA ILE A 17 -8.326 2.578 -7.850 1.00 44.05 H new ATOM 0 HB ILE A 17 -6.093 1.757 -8.531 1.00 61.34 H new ATOM 0 HG12 ILE A 17 -5.280 0.668 -6.532 1.00 0.22 H new ATOM 0 HG13 ILE A 17 -4.108 1.827 -7.128 1.00 0.22 H new ATOM 0 HG21 ILE A 17 -4.837 3.873 -8.277 1.00 12.54 H new ATOM 0 HG22 ILE A 17 -6.538 4.111 -8.742 1.00 12.54 H new ATOM 0 HG23 ILE A 17 -6.026 4.399 -7.062 1.00 12.54 H new ATOM 0 HD11 ILE A 17 -4.207 1.857 -4.691 1.00 45.33 H new ATOM 0 HD12 ILE A 17 -4.756 3.415 -5.353 1.00 45.33 H new ATOM 0 HD13 ILE A 17 -5.945 2.238 -4.748 1.00 45.33 H new ATOM 239 N PRO A 18 -8.005 -0.075 -8.145 1.00 43.43 N ATOM 240 CA PRO A 18 -8.058 -1.535 -8.156 1.00 63.41 C ATOM 241 C PRO A 18 -6.838 -2.116 -7.421 1.00 15.22 C ATOM 242 O PRO A 18 -5.694 -1.763 -7.709 1.00 0.44 O ATOM 243 CB PRO A 18 -7.995 -1.871 -9.652 1.00 35.04 C ATOM 244 CG PRO A 18 -8.580 -0.687 -10.316 1.00 41.34 C ATOM 245 CD PRO A 18 -8.121 0.486 -9.515 1.00 31.02 C ATOM 0 HA PRO A 18 -8.939 -1.943 -7.660 1.00 63.41 H new ATOM 0 HB2 PRO A 18 -6.969 -2.044 -9.978 1.00 35.04 H new ATOM 0 HB3 PRO A 18 -8.559 -2.775 -9.881 1.00 35.04 H new ATOM 0 HG2 PRO A 18 -8.245 -0.611 -11.350 1.00 41.34 H new ATOM 0 HG3 PRO A 18 -9.668 -0.746 -10.337 1.00 41.34 H new ATOM 0 HD2 PRO A 18 -7.168 0.874 -9.875 1.00 31.02 H new ATOM 0 HD3 PRO A 18 -8.835 1.308 -9.556 1.00 31.02 H new ATOM 253 N GLY A 19 -7.083 -3.006 -6.500 1.00 4.54 N ATOM 254 CA GLY A 19 -6.025 -3.526 -5.672 1.00 74.34 C ATOM 255 C GLY A 19 -5.159 -4.566 -6.346 1.00 5.05 C ATOM 256 O GLY A 19 -4.202 -5.046 -5.771 1.00 33.41 O ATOM 0 H GLY A 19 -8.007 -3.389 -6.302 1.00 4.54 H new ATOM 0 HA2 GLY A 19 -5.393 -2.699 -5.349 1.00 74.34 H new ATOM 0 HA3 GLY A 19 -6.463 -3.962 -4.774 1.00 74.34 H new ATOM 260 N TYR A 20 -5.506 -4.933 -7.534 1.00 30.10 N ATOM 261 CA TYR A 20 -4.709 -5.854 -8.286 1.00 24.43 C ATOM 262 C TYR A 20 -3.751 -5.125 -9.258 1.00 74.12 C ATOM 263 O TYR A 20 -3.025 -5.767 -10.013 1.00 2.32 O ATOM 264 CB TYR A 20 -5.586 -6.851 -9.046 1.00 44.41 C ATOM 265 CG TYR A 20 -6.485 -7.724 -8.175 1.00 3.43 C ATOM 266 CD1 TYR A 20 -5.961 -8.508 -7.157 1.00 21.54 C ATOM 267 CD2 TYR A 20 -7.857 -7.756 -8.376 1.00 75.41 C ATOM 268 CE1 TYR A 20 -6.781 -9.300 -6.370 1.00 11.31 C ATOM 269 CE2 TYR A 20 -8.683 -8.541 -7.599 1.00 1.53 C ATOM 270 CZ TYR A 20 -8.143 -9.311 -6.600 1.00 73.01 C ATOM 271 OH TYR A 20 -8.972 -10.107 -5.825 1.00 54.25 O ATOM 0 H TYR A 20 -6.346 -4.607 -8.013 1.00 30.10 H new ATOM 0 HA TYR A 20 -4.100 -6.406 -7.571 1.00 24.43 H new ATOM 0 HB2 TYR A 20 -6.212 -6.299 -9.747 1.00 44.41 H new ATOM 0 HB3 TYR A 20 -4.941 -7.500 -9.638 1.00 44.41 H new ATOM 0 HD1 TYR A 20 -4.896 -8.501 -6.975 1.00 21.54 H new ATOM 0 HD2 TYR A 20 -8.289 -7.152 -9.160 1.00 75.41 H new ATOM 0 HE1 TYR A 20 -6.358 -9.905 -5.582 1.00 11.31 H new ATOM 0 HE2 TYR A 20 -9.748 -8.550 -7.776 1.00 1.53 H new ATOM 0 HH TYR A 20 -9.900 -9.995 -6.118 1.00 54.25 H new ATOM 281 N ILE A 21 -3.741 -3.788 -9.242 1.00 52.23 N ATOM 282 CA ILE A 21 -2.829 -3.041 -10.141 1.00 70.21 C ATOM 283 C ILE A 21 -1.673 -2.433 -9.351 1.00 11.35 C ATOM 284 O ILE A 21 -0.920 -1.594 -9.857 1.00 54.14 O ATOM 285 CB ILE A 21 -3.538 -1.917 -10.953 1.00 10.13 C ATOM 286 CG1 ILE A 21 -4.028 -0.779 -10.043 1.00 22.24 C ATOM 287 CG2 ILE A 21 -4.696 -2.504 -11.752 1.00 41.12 C ATOM 288 CD1 ILE A 21 -4.626 0.397 -10.789 1.00 63.31 C ATOM 0 H ILE A 21 -4.329 -3.209 -8.642 1.00 52.23 H new ATOM 0 HA ILE A 21 -2.457 -3.773 -10.857 1.00 70.21 H new ATOM 0 HB ILE A 21 -2.810 -1.489 -11.642 1.00 10.13 H new ATOM 0 HG12 ILE A 21 -4.774 -1.175 -9.354 1.00 22.24 H new ATOM 0 HG13 ILE A 21 -3.192 -0.425 -9.440 1.00 22.24 H new ATOM 0 HG21 ILE A 21 -5.187 -1.712 -12.317 1.00 41.12 H new ATOM 0 HG22 ILE A 21 -4.317 -3.259 -12.440 1.00 41.12 H new ATOM 0 HG23 ILE A 21 -5.413 -2.961 -11.071 1.00 41.12 H new ATOM 0 HD11 ILE A 21 -4.947 1.156 -10.075 1.00 63.31 H new ATOM 0 HD12 ILE A 21 -3.878 0.822 -11.458 1.00 63.31 H new ATOM 0 HD13 ILE A 21 -5.484 0.060 -11.371 1.00 63.31 H new ATOM 300 N VAL A 22 -1.538 -2.861 -8.135 1.00 44.01 N ATOM 301 CA VAL A 22 -0.498 -2.381 -7.270 1.00 14.33 C ATOM 302 C VAL A 22 0.733 -3.294 -7.274 1.00 12.33 C ATOM 303 O VAL A 22 0.630 -4.515 -7.192 1.00 31.43 O ATOM 304 CB VAL A 22 -1.021 -2.047 -5.850 1.00 71.34 C ATOM 305 CG1 VAL A 22 -1.892 -3.139 -5.313 1.00 13.44 C ATOM 306 CG2 VAL A 22 0.112 -1.762 -4.900 1.00 41.35 C ATOM 0 H VAL A 22 -2.149 -3.558 -7.709 1.00 44.01 H new ATOM 0 HA VAL A 22 -0.154 -1.433 -7.683 1.00 14.33 H new ATOM 0 HB VAL A 22 -1.627 -1.145 -5.938 1.00 71.34 H new ATOM 0 HG11 VAL A 22 -2.240 -2.870 -4.316 1.00 13.44 H new ATOM 0 HG12 VAL A 22 -2.749 -3.277 -5.972 1.00 13.44 H new ATOM 0 HG13 VAL A 22 -1.322 -4.066 -5.260 1.00 13.44 H new ATOM 0 HG21 VAL A 22 -0.290 -1.531 -3.913 1.00 41.35 H new ATOM 0 HG22 VAL A 22 0.759 -2.636 -4.833 1.00 41.35 H new ATOM 0 HG23 VAL A 22 0.688 -0.911 -5.265 1.00 41.35 H new ATOM 316 N ARG A 23 1.882 -2.664 -7.400 1.00 12.13 N ATOM 317 CA ARG A 23 3.161 -3.320 -7.533 1.00 65.32 C ATOM 318 C ARG A 23 3.792 -3.453 -6.133 1.00 53.54 C ATOM 319 O ARG A 23 4.250 -4.525 -5.740 1.00 3.32 O ATOM 320 CB ARG A 23 4.056 -2.412 -8.416 1.00 65.13 C ATOM 321 CG ARG A 23 5.235 -3.080 -9.158 1.00 1.41 C ATOM 322 CD ARG A 23 6.234 -3.751 -8.237 1.00 42.12 C ATOM 323 NE ARG A 23 7.439 -4.179 -8.955 1.00 20.31 N ATOM 324 CZ ARG A 23 8.298 -5.108 -8.534 1.00 33.23 C ATOM 325 NH1 ARG A 23 8.040 -5.818 -7.443 1.00 24.44 N ATOM 326 NH2 ARG A 23 9.407 -5.342 -9.226 1.00 24.31 N ATOM 0 H ARG A 23 1.951 -1.646 -7.413 1.00 12.13 H new ATOM 0 HA ARG A 23 3.057 -4.309 -7.980 1.00 65.32 H new ATOM 0 HB2 ARG A 23 3.419 -1.932 -9.159 1.00 65.13 H new ATOM 0 HB3 ARG A 23 4.460 -1.621 -7.784 1.00 65.13 H new ATOM 0 HG2 ARG A 23 4.842 -3.821 -9.854 1.00 1.41 H new ATOM 0 HG3 ARG A 23 5.752 -2.327 -9.753 1.00 1.41 H new ATOM 0 HD2 ARG A 23 6.512 -3.062 -7.440 1.00 42.12 H new ATOM 0 HD3 ARG A 23 5.768 -4.615 -7.763 1.00 42.12 H new ATOM 0 HE ARG A 23 7.636 -3.730 -9.849 1.00 20.31 H new ATOM 0 HH11 ARG A 23 7.180 -5.655 -6.920 1.00 24.44 H new ATOM 0 HH12 ARG A 23 8.702 -6.527 -7.127 1.00 24.44 H new ATOM 0 HH21 ARG A 23 9.599 -4.812 -10.076 1.00 24.31 H new ATOM 0 HH22 ARG A 23 10.067 -6.052 -8.907 1.00 24.31 H new ATOM 340 N ASN A 24 3.807 -2.344 -5.398 1.00 74.30 N ATOM 341 CA ASN A 24 4.426 -2.282 -4.064 1.00 35.35 C ATOM 342 C ASN A 24 3.505 -1.549 -3.135 1.00 23.44 C ATOM 343 O ASN A 24 2.718 -0.722 -3.579 1.00 62.13 O ATOM 344 CB ASN A 24 5.750 -1.483 -4.087 1.00 11.04 C ATOM 345 CG ASN A 24 6.789 -1.997 -5.046 1.00 44.10 C ATOM 346 OD1 ASN A 24 6.844 -1.572 -6.199 1.00 30.13 O ATOM 347 ND2 ASN A 24 7.619 -2.895 -4.592 1.00 63.12 N ATOM 0 H ASN A 24 3.394 -1.463 -5.703 1.00 74.30 H new ATOM 0 HA ASN A 24 4.616 -3.306 -3.743 1.00 35.35 H new ATOM 0 HB2 ASN A 24 5.526 -0.446 -4.339 1.00 11.04 H new ATOM 0 HB3 ASN A 24 6.174 -1.483 -3.083 1.00 11.04 H new ATOM 0 HD21 ASN A 24 8.347 -3.270 -5.200 1.00 63.12 H new ATOM 0 HD22 ASN A 24 7.540 -3.222 -3.629 1.00 63.12 H new ATOM 354 N PHE A 25 3.593 -1.819 -1.865 1.00 54.43 N ATOM 355 CA PHE A 25 2.801 -1.086 -0.912 1.00 24.31 C ATOM 356 C PHE A 25 3.644 -0.750 0.302 1.00 13.12 C ATOM 357 O PHE A 25 4.520 -1.524 0.690 1.00 50.01 O ATOM 358 CB PHE A 25 1.546 -1.877 -0.488 1.00 14.21 C ATOM 359 CG PHE A 25 1.828 -3.124 0.336 1.00 51.14 C ATOM 360 CD1 PHE A 25 2.320 -4.270 -0.256 1.00 60.33 C ATOM 361 CD2 PHE A 25 1.594 -3.139 1.709 1.00 51.02 C ATOM 362 CE1 PHE A 25 2.578 -5.401 0.486 1.00 72.04 C ATOM 363 CE2 PHE A 25 1.850 -4.272 2.458 1.00 4.32 C ATOM 364 CZ PHE A 25 2.345 -5.405 1.845 1.00 70.41 C ATOM 0 H PHE A 25 4.199 -2.535 -1.464 1.00 54.43 H new ATOM 0 HA PHE A 25 2.464 -0.165 -1.388 1.00 24.31 H new ATOM 0 HB2 PHE A 25 0.895 -1.218 0.087 1.00 14.21 H new ATOM 0 HB3 PHE A 25 0.996 -2.167 -1.383 1.00 14.21 H new ATOM 0 HD1 PHE A 25 2.506 -4.280 -1.320 1.00 60.33 H new ATOM 0 HD2 PHE A 25 1.208 -2.255 2.194 1.00 51.02 H new ATOM 0 HE1 PHE A 25 2.964 -6.286 0.003 1.00 72.04 H new ATOM 0 HE2 PHE A 25 1.663 -4.271 3.522 1.00 4.32 H new ATOM 0 HZ PHE A 25 2.549 -6.291 2.427 1.00 70.41 H new ATOM 374 N HIS A 26 3.423 0.402 0.867 1.00 61.34 N ATOM 375 CA HIS A 26 4.092 0.784 2.106 1.00 4.13 C ATOM 376 C HIS A 26 3.007 0.994 3.126 1.00 33.44 C ATOM 377 O HIS A 26 2.010 1.668 2.833 1.00 5.32 O ATOM 378 CB HIS A 26 4.945 2.075 1.976 1.00 44.43 C ATOM 379 CG HIS A 26 6.070 2.046 0.964 1.00 43.23 C ATOM 380 ND1 HIS A 26 6.852 3.145 0.699 1.00 11.13 N ATOM 381 CD2 HIS A 26 6.531 1.067 0.145 1.00 35.11 C ATOM 382 CE1 HIS A 26 7.728 2.854 -0.229 1.00 44.21 C ATOM 383 NE2 HIS A 26 7.560 1.602 -0.588 1.00 13.41 N ATOM 0 H HIS A 26 2.784 1.106 0.498 1.00 61.34 H new ATOM 0 HA HIS A 26 4.792 -0.003 2.389 1.00 4.13 H new ATOM 0 HB2 HIS A 26 4.279 2.899 1.721 1.00 44.43 H new ATOM 0 HB3 HIS A 26 5.372 2.301 2.953 1.00 44.43 H new ATOM 0 HD2 HIS A 26 6.158 0.056 0.082 1.00 35.11 H new ATOM 0 HE1 HIS A 26 8.466 3.531 -0.632 1.00 44.21 H new ATOM 0 HE2 HIS A 26 8.105 1.109 -1.295 1.00 13.41 H new ATOM 392 N TYR A 27 3.166 0.434 4.292 1.00 71.54 N ATOM 393 CA TYR A 27 2.131 0.479 5.288 1.00 13.55 C ATOM 394 C TYR A 27 2.447 1.579 6.303 1.00 13.31 C ATOM 395 O TYR A 27 3.323 1.421 7.154 1.00 23.31 O ATOM 396 CB TYR A 27 2.051 -0.886 5.958 1.00 63.03 C ATOM 397 CG TYR A 27 0.720 -1.186 6.571 1.00 30.20 C ATOM 398 CD1 TYR A 27 -0.404 -1.172 5.782 1.00 62.34 C ATOM 399 CD2 TYR A 27 0.580 -1.514 7.907 1.00 33.51 C ATOM 400 CE1 TYR A 27 -1.638 -1.468 6.284 1.00 13.22 C ATOM 401 CE2 TYR A 27 -0.664 -1.815 8.433 1.00 62.54 C ATOM 402 CZ TYR A 27 -1.771 -1.790 7.613 1.00 51.24 C ATOM 403 OH TYR A 27 -3.016 -2.097 8.121 1.00 61.44 O ATOM 0 H TYR A 27 4.009 -0.063 4.578 1.00 71.54 H new ATOM 0 HA TYR A 27 1.167 0.709 4.835 1.00 13.55 H new ATOM 0 HB2 TYR A 27 2.282 -1.655 5.221 1.00 63.03 H new ATOM 0 HB3 TYR A 27 2.817 -0.945 6.731 1.00 63.03 H new ATOM 0 HD1 TYR A 27 -0.309 -0.920 4.736 1.00 62.34 H new ATOM 0 HD2 TYR A 27 1.450 -1.535 8.546 1.00 33.51 H new ATOM 0 HE1 TYR A 27 -2.505 -1.449 5.640 1.00 13.22 H new ATOM 0 HE2 TYR A 27 -0.766 -2.068 9.478 1.00 62.54 H new ATOM 0 HH TYR A 27 -2.938 -2.303 9.076 1.00 61.44 H new ATOM 413 N LEU A 28 1.764 2.689 6.174 1.00 33.43 N ATOM 414 CA LEU A 28 1.996 3.867 7.015 1.00 15.30 C ATOM 415 C LEU A 28 0.937 3.985 8.089 1.00 52.12 C ATOM 416 O LEU A 28 -0.249 4.092 7.784 1.00 72.22 O ATOM 417 CB LEU A 28 1.997 5.169 6.164 1.00 34.15 C ATOM 418 CG LEU A 28 3.161 5.403 5.180 1.00 22.25 C ATOM 419 CD1 LEU A 28 4.476 5.423 5.897 1.00 75.03 C ATOM 420 CD2 LEU A 28 3.175 4.406 4.049 1.00 43.33 C ATOM 0 H LEU A 28 1.025 2.815 5.483 1.00 33.43 H new ATOM 0 HA LEU A 28 2.972 3.740 7.483 1.00 15.30 H new ATOM 0 HB2 LEU A 28 1.069 5.192 5.592 1.00 34.15 H new ATOM 0 HB3 LEU A 28 1.969 6.014 6.851 1.00 34.15 H new ATOM 0 HG LEU A 28 2.999 6.383 4.731 1.00 22.25 H new ATOM 0 HD11 LEU A 28 5.279 5.590 5.179 1.00 75.03 H new ATOM 0 HD12 LEU A 28 4.476 6.226 6.635 1.00 75.03 H new ATOM 0 HD13 LEU A 28 4.631 4.468 6.400 1.00 75.03 H new ATOM 0 HD21 LEU A 28 4.015 4.618 3.387 1.00 43.33 H new ATOM 0 HD22 LEU A 28 3.277 3.399 4.453 1.00 43.33 H new ATOM 0 HD23 LEU A 28 2.243 4.479 3.488 1.00 43.33 H new ATOM 432 N LEU A 29 1.349 3.967 9.333 1.00 63.01 N ATOM 433 CA LEU A 29 0.426 4.112 10.436 1.00 4.44 C ATOM 434 C LEU A 29 0.937 5.143 11.429 1.00 54.25 C ATOM 435 O LEU A 29 2.094 5.571 11.371 1.00 3.11 O ATOM 436 CB LEU A 29 0.234 2.776 11.170 1.00 4.25 C ATOM 437 CG LEU A 29 -0.341 1.611 10.369 1.00 34.32 C ATOM 438 CD1 LEU A 29 -0.422 0.375 11.241 1.00 74.22 C ATOM 439 CD2 LEU A 29 -1.716 1.947 9.809 1.00 21.34 C ATOM 0 H LEU A 29 2.324 3.853 9.610 1.00 63.01 H new ATOM 0 HA LEU A 29 -0.528 4.439 10.023 1.00 4.44 H new ATOM 0 HB2 LEU A 29 1.201 2.467 11.566 1.00 4.25 H new ATOM 0 HB3 LEU A 29 -0.419 2.952 12.025 1.00 4.25 H new ATOM 0 HG LEU A 29 0.325 1.418 9.528 1.00 34.32 H new ATOM 0 HD11 LEU A 29 -0.833 -0.452 10.662 1.00 74.22 H new ATOM 0 HD12 LEU A 29 0.576 0.111 11.592 1.00 74.22 H new ATOM 0 HD13 LEU A 29 -1.067 0.575 12.097 1.00 74.22 H new ATOM 0 HD21 LEU A 29 -2.097 1.096 9.244 1.00 21.34 H new ATOM 0 HD22 LEU A 29 -2.398 2.172 10.629 1.00 21.34 H new ATOM 0 HD23 LEU A 29 -1.640 2.814 9.152 1.00 21.34 H new ATOM 451 N ILE A 30 0.081 5.525 12.347 1.00 63.31 N ATOM 452 CA ILE A 30 0.459 6.412 13.434 1.00 32.12 C ATOM 453 C ILE A 30 1.218 5.580 14.471 1.00 31.01 C ATOM 454 O ILE A 30 1.943 6.102 15.322 1.00 64.02 O ATOM 455 CB ILE A 30 -0.780 7.132 14.071 1.00 40.20 C ATOM 456 CG1 ILE A 30 -1.489 7.980 13.002 1.00 4.32 C ATOM 457 CG2 ILE A 30 -0.371 8.011 15.259 1.00 53.44 C ATOM 458 CD1 ILE A 30 -2.659 8.790 13.523 1.00 0.32 C ATOM 0 H ILE A 30 -0.896 5.233 12.366 1.00 63.31 H new ATOM 0 HA ILE A 30 1.095 7.209 13.049 1.00 32.12 H new ATOM 0 HB ILE A 30 -1.463 6.369 14.445 1.00 40.20 H new ATOM 0 HG12 ILE A 30 -0.764 8.659 12.553 1.00 4.32 H new ATOM 0 HG13 ILE A 30 -1.843 7.322 12.209 1.00 4.32 H new ATOM 0 HG21 ILE A 30 -1.255 8.494 15.675 1.00 53.44 H new ATOM 0 HG22 ILE A 30 0.099 7.393 16.024 1.00 53.44 H new ATOM 0 HG23 ILE A 30 0.334 8.771 14.923 1.00 53.44 H new ATOM 0 HD11 ILE A 30 -3.101 9.358 12.705 1.00 0.32 H new ATOM 0 HD12 ILE A 30 -3.407 8.119 13.945 1.00 0.32 H new ATOM 0 HD13 ILE A 30 -2.311 9.477 14.295 1.00 0.32 H new ATOM 470 N LYS A 31 1.054 4.257 14.363 1.00 63.34 N ATOM 471 CA LYS A 31 1.812 3.309 15.167 1.00 51.40 C ATOM 472 C LYS A 31 3.297 3.468 14.871 1.00 74.21 C ATOM 473 O LYS A 31 4.141 3.251 15.740 1.00 34.12 O ATOM 474 CB LYS A 31 1.378 1.869 14.882 1.00 73.33 C ATOM 475 CG LYS A 31 -0.077 1.573 15.208 1.00 75.35 C ATOM 476 CD LYS A 31 -0.404 0.116 14.941 1.00 73.14 C ATOM 477 CE LYS A 31 -1.848 -0.198 15.274 1.00 64.22 C ATOM 478 NZ LYS A 31 -2.185 -1.606 14.994 1.00 54.14 N ATOM 0 H LYS A 31 0.395 3.821 13.718 1.00 63.34 H new ATOM 0 HA LYS A 31 1.619 3.518 16.219 1.00 51.40 H new ATOM 0 HB2 LYS A 31 1.552 1.652 13.828 1.00 73.33 H new ATOM 0 HB3 LYS A 31 2.011 1.192 15.456 1.00 73.33 H new ATOM 0 HG2 LYS A 31 -0.275 1.809 16.254 1.00 75.35 H new ATOM 0 HG3 LYS A 31 -0.726 2.212 14.608 1.00 75.35 H new ATOM 0 HD2 LYS A 31 -0.212 -0.115 13.893 1.00 73.14 H new ATOM 0 HD3 LYS A 31 0.254 -0.520 15.533 1.00 73.14 H new ATOM 0 HE2 LYS A 31 -2.032 0.017 16.327 1.00 64.22 H new ATOM 0 HE3 LYS A 31 -2.503 0.454 14.696 1.00 64.22 H new ATOM 0 HZ1 LYS A 31 -3.182 -1.779 15.236 1.00 54.14 H new ATOM 0 HZ2 LYS A 31 -2.034 -1.805 13.984 1.00 54.14 H new ATOM 0 HZ3 LYS A 31 -1.578 -2.228 15.564 1.00 54.14 H new ATOM 492 N ASP A 32 3.604 3.839 13.628 1.00 3.40 N ATOM 493 CA ASP A 32 4.971 4.123 13.229 1.00 21.45 C ATOM 494 C ASP A 32 5.341 5.483 13.763 1.00 11.12 C ATOM 495 O ASP A 32 6.340 5.647 14.471 1.00 0.34 O ATOM 496 CB ASP A 32 5.122 4.133 11.702 1.00 33.13 C ATOM 497 CG ASP A 32 4.727 2.839 11.050 1.00 40.43 C ATOM 498 OD1 ASP A 32 5.567 1.917 10.960 1.00 12.33 O ATOM 499 OD2 ASP A 32 3.574 2.720 10.610 1.00 41.05 O ATOM 0 H ASP A 32 2.917 3.948 12.882 1.00 3.40 H new ATOM 0 HA ASP A 32 5.622 3.345 13.628 1.00 21.45 H new ATOM 0 HB2 ASP A 32 4.513 4.938 11.290 1.00 33.13 H new ATOM 0 HB3 ASP A 32 6.159 4.356 11.449 1.00 33.13 H new ATOM 504 N GLY A 33 4.527 6.463 13.427 1.00 31.54 N ATOM 505 CA GLY A 33 4.737 7.797 13.921 1.00 62.41 C ATOM 506 C GLY A 33 4.541 8.845 12.855 1.00 53.32 C ATOM 507 O GLY A 33 5.505 9.223 12.162 1.00 2.32 O ATOM 0 H GLY A 33 3.718 6.356 12.815 1.00 31.54 H new ATOM 0 HA2 GLY A 33 4.049 7.988 14.745 1.00 62.41 H new ATOM 0 HA3 GLY A 33 5.747 7.877 14.323 1.00 62.41 H new ATOM 511 N CYS A 34 3.310 9.318 12.711 1.00 31.52 N ATOM 512 CA CYS A 34 2.986 10.344 11.739 1.00 14.42 C ATOM 513 C CYS A 34 1.545 10.806 11.977 1.00 4.10 C ATOM 514 O CYS A 34 0.894 10.340 12.912 1.00 11.40 O ATOM 515 CB CYS A 34 3.164 9.815 10.307 1.00 33.23 C ATOM 516 SG CYS A 34 3.210 11.120 8.998 1.00 51.03 S ATOM 0 H CYS A 34 2.514 9.000 13.264 1.00 31.52 H new ATOM 0 HA CYS A 34 3.664 11.189 11.858 1.00 14.42 H new ATOM 0 HB2 CYS A 34 4.089 9.240 10.260 1.00 33.23 H new ATOM 0 HB3 CYS A 34 2.349 9.126 10.085 1.00 33.23 H new ATOM 521 N ARG A 35 1.055 11.684 11.129 1.00 43.10 N ATOM 522 CA ARG A 35 -0.252 12.306 11.303 1.00 13.21 C ATOM 523 C ARG A 35 -1.380 11.403 10.814 1.00 75.13 C ATOM 524 O ARG A 35 -2.395 11.276 11.472 1.00 51.15 O ATOM 525 CB ARG A 35 -0.247 13.674 10.555 1.00 43.12 C ATOM 526 CG ARG A 35 -1.446 14.641 10.768 1.00 52.33 C ATOM 527 CD ARG A 35 -2.769 14.161 10.170 1.00 4.53 C ATOM 528 NE ARG A 35 -3.832 15.174 10.322 1.00 22.43 N ATOM 529 CZ ARG A 35 -5.155 14.936 10.278 1.00 3.22 C ATOM 530 NH1 ARG A 35 -5.617 13.697 10.179 1.00 11.11 N ATOM 531 NH2 ARG A 35 -6.008 15.945 10.374 1.00 3.22 N ATOM 0 H ARG A 35 1.550 11.992 10.292 1.00 43.10 H new ATOM 0 HA ARG A 35 -0.437 12.469 12.365 1.00 13.21 H new ATOM 0 HB2 ARG A 35 0.661 14.205 10.841 1.00 43.12 H new ATOM 0 HB3 ARG A 35 -0.173 13.468 9.487 1.00 43.12 H new ATOM 0 HG2 ARG A 35 -1.583 14.798 11.838 1.00 52.33 H new ATOM 0 HG3 ARG A 35 -1.196 15.609 10.333 1.00 52.33 H new ATOM 0 HD2 ARG A 35 -2.630 13.934 9.113 1.00 4.53 H new ATOM 0 HD3 ARG A 35 -3.075 13.235 10.657 1.00 4.53 H new ATOM 0 HE ARG A 35 -3.537 16.139 10.474 1.00 22.43 H new ATOM 0 HH11 ARG A 35 -4.967 12.912 10.135 1.00 11.11 H new ATOM 0 HH12 ARG A 35 -6.622 13.529 10.146 1.00 11.11 H new ATOM 0 HH21 ARG A 35 -5.661 16.898 10.481 1.00 3.22 H new ATOM 0 HH22 ARG A 35 -7.012 15.769 10.341 1.00 3.22 H new ATOM 545 N VAL A 36 -1.208 10.775 9.686 1.00 24.03 N ATOM 546 CA VAL A 36 -2.307 10.036 9.092 1.00 54.41 C ATOM 547 C VAL A 36 -1.929 8.602 8.667 1.00 21.32 C ATOM 548 O VAL A 36 -0.927 8.384 7.987 1.00 62.44 O ATOM 549 CB VAL A 36 -2.946 10.858 7.926 1.00 3.23 C ATOM 550 CG1 VAL A 36 -1.886 11.345 6.953 1.00 64.23 C ATOM 551 CG2 VAL A 36 -4.022 10.057 7.193 1.00 43.11 C ATOM 0 H VAL A 36 -0.335 10.754 9.159 1.00 24.03 H new ATOM 0 HA VAL A 36 -3.060 9.902 9.869 1.00 54.41 H new ATOM 0 HB VAL A 36 -3.427 11.728 8.373 1.00 3.23 H new ATOM 0 HG11 VAL A 36 -2.360 11.913 6.153 1.00 64.23 H new ATOM 0 HG12 VAL A 36 -1.175 11.982 7.479 1.00 64.23 H new ATOM 0 HG13 VAL A 36 -1.361 10.489 6.528 1.00 64.23 H new ATOM 0 HG21 VAL A 36 -4.442 10.662 6.390 1.00 43.11 H new ATOM 0 HG22 VAL A 36 -3.580 9.153 6.773 1.00 43.11 H new ATOM 0 HG23 VAL A 36 -4.812 9.784 7.893 1.00 43.11 H new ATOM 561 N PRO A 37 -2.724 7.599 9.111 1.00 31.42 N ATOM 562 CA PRO A 37 -2.511 6.207 8.761 1.00 64.42 C ATOM 563 C PRO A 37 -3.238 5.806 7.462 1.00 50.34 C ATOM 564 O PRO A 37 -4.440 6.090 7.281 1.00 13.11 O ATOM 565 CB PRO A 37 -3.107 5.466 9.952 1.00 4.54 C ATOM 566 CG PRO A 37 -4.216 6.344 10.442 1.00 32.15 C ATOM 567 CD PRO A 37 -3.886 7.755 10.013 1.00 42.40 C ATOM 0 HA PRO A 37 -1.460 5.985 8.574 1.00 64.42 H new ATOM 0 HB2 PRO A 37 -3.481 4.485 9.659 1.00 4.54 H new ATOM 0 HB3 PRO A 37 -2.360 5.303 10.729 1.00 4.54 H new ATOM 0 HG2 PRO A 37 -5.172 6.028 10.024 1.00 32.15 H new ATOM 0 HG3 PRO A 37 -4.306 6.282 11.526 1.00 32.15 H new ATOM 0 HD2 PRO A 37 -4.727 8.222 9.501 1.00 42.40 H new ATOM 0 HD3 PRO A 37 -3.644 8.385 10.869 1.00 42.40 H new ATOM 575 N ALA A 38 -2.511 5.141 6.585 1.00 41.42 N ATOM 576 CA ALA A 38 -3.012 4.680 5.303 1.00 0.12 C ATOM 577 C ALA A 38 -1.937 3.856 4.627 1.00 74.42 C ATOM 578 O ALA A 38 -0.749 4.051 4.886 1.00 50.51 O ATOM 579 CB ALA A 38 -3.386 5.860 4.411 1.00 22.30 C ATOM 0 H ALA A 38 -1.533 4.900 6.747 1.00 41.42 H new ATOM 0 HA ALA A 38 -3.905 4.077 5.466 1.00 0.12 H new ATOM 0 HB1 ALA A 38 -3.759 5.490 3.456 1.00 22.30 H new ATOM 0 HB2 ALA A 38 -4.160 6.453 4.898 1.00 22.30 H new ATOM 0 HB3 ALA A 38 -2.506 6.481 4.241 1.00 22.30 H new ATOM 585 N VAL A 39 -2.326 2.951 3.781 1.00 2.53 N ATOM 586 CA VAL A 39 -1.359 2.180 3.052 1.00 75.33 C ATOM 587 C VAL A 39 -1.225 2.793 1.679 1.00 34.34 C ATOM 588 O VAL A 39 -2.233 3.146 1.052 1.00 10.31 O ATOM 589 CB VAL A 39 -1.742 0.654 2.958 1.00 63.03 C ATOM 590 CG1 VAL A 39 -3.071 0.432 2.260 1.00 64.31 C ATOM 591 CG2 VAL A 39 -0.646 -0.150 2.271 1.00 43.04 C ATOM 0 H VAL A 39 -3.300 2.727 3.577 1.00 2.53 H new ATOM 0 HA VAL A 39 -0.407 2.209 3.582 1.00 75.33 H new ATOM 0 HB VAL A 39 -1.847 0.300 3.984 1.00 63.03 H new ATOM 0 HG11 VAL A 39 -3.288 -0.635 2.222 1.00 64.31 H new ATOM 0 HG12 VAL A 39 -3.861 0.943 2.810 1.00 64.31 H new ATOM 0 HG13 VAL A 39 -3.020 0.829 1.246 1.00 64.31 H new ATOM 0 HG21 VAL A 39 -0.940 -1.198 2.222 1.00 43.04 H new ATOM 0 HG22 VAL A 39 -0.493 0.232 1.262 1.00 43.04 H new ATOM 0 HG23 VAL A 39 0.281 -0.060 2.837 1.00 43.04 H new ATOM 601 N VAL A 40 -0.011 2.999 1.233 1.00 1.31 N ATOM 602 CA VAL A 40 0.168 3.565 -0.041 1.00 74.01 C ATOM 603 C VAL A 40 0.323 2.464 -1.055 1.00 32.51 C ATOM 604 O VAL A 40 1.182 1.566 -0.921 1.00 61.11 O ATOM 605 CB VAL A 40 1.355 4.580 -0.121 1.00 61.33 C ATOM 606 CG1 VAL A 40 1.302 5.609 0.979 1.00 43.15 C ATOM 607 CG2 VAL A 40 2.722 3.934 -0.237 1.00 73.20 C ATOM 0 H VAL A 40 0.846 2.780 1.741 1.00 1.31 H new ATOM 0 HA VAL A 40 -0.723 4.153 -0.261 1.00 74.01 H new ATOM 0 HB VAL A 40 1.211 5.106 -1.065 1.00 61.33 H new ATOM 0 HG11 VAL A 40 2.147 6.291 0.881 1.00 43.15 H new ATOM 0 HG12 VAL A 40 0.371 6.172 0.906 1.00 43.15 H new ATOM 0 HG13 VAL A 40 1.350 5.110 1.947 1.00 43.15 H new ATOM 0 HG21 VAL A 40 3.487 4.708 -0.287 1.00 73.20 H new ATOM 0 HG22 VAL A 40 2.901 3.303 0.633 1.00 73.20 H new ATOM 0 HG23 VAL A 40 2.762 3.326 -1.141 1.00 73.20 H new ATOM 617 N PHE A 41 -0.515 2.482 -2.009 1.00 3.23 N ATOM 618 CA PHE A 41 -0.435 1.553 -3.068 1.00 52.31 C ATOM 619 C PHE A 41 0.319 2.128 -4.210 1.00 25.42 C ATOM 620 O PHE A 41 -0.089 3.122 -4.788 1.00 12.35 O ATOM 621 CB PHE A 41 -1.799 1.052 -3.516 1.00 43.10 C ATOM 622 CG PHE A 41 -2.434 0.028 -2.610 1.00 12.21 C ATOM 623 CD1 PHE A 41 -1.664 -0.962 -2.006 1.00 51.23 C ATOM 624 CD2 PHE A 41 -3.788 0.034 -2.386 1.00 73.35 C ATOM 625 CE1 PHE A 41 -2.238 -1.915 -1.206 1.00 31.33 C ATOM 626 CE2 PHE A 41 -4.372 -0.925 -1.590 1.00 10.22 C ATOM 627 CZ PHE A 41 -3.590 -1.903 -0.998 1.00 25.30 C ATOM 0 H PHE A 41 -1.286 3.146 -2.083 1.00 3.23 H new ATOM 0 HA PHE A 41 0.105 0.685 -2.688 1.00 52.31 H new ATOM 0 HB2 PHE A 41 -2.472 1.905 -3.602 1.00 43.10 H new ATOM 0 HB3 PHE A 41 -1.701 0.622 -4.513 1.00 43.10 H new ATOM 0 HD1 PHE A 41 -0.597 -0.979 -2.171 1.00 51.23 H new ATOM 0 HD2 PHE A 41 -4.401 0.799 -2.839 1.00 73.35 H new ATOM 0 HE1 PHE A 41 -1.625 -2.673 -0.741 1.00 31.33 H new ATOM 0 HE2 PHE A 41 -5.440 -0.915 -1.427 1.00 10.22 H new ATOM 0 HZ PHE A 41 -4.047 -2.656 -0.373 1.00 25.30 H new ATOM 637 N THR A 42 1.437 1.525 -4.499 1.00 42.32 N ATOM 638 CA THR A 42 2.235 1.897 -5.630 1.00 13.52 C ATOM 639 C THR A 42 1.710 1.165 -6.845 1.00 61.23 C ATOM 640 O THR A 42 1.906 -0.039 -6.981 1.00 14.54 O ATOM 641 CB THR A 42 3.715 1.529 -5.397 1.00 42.44 C ATOM 642 OG1 THR A 42 4.205 2.234 -4.243 1.00 50.35 O ATOM 643 CG2 THR A 42 4.578 1.842 -6.621 1.00 14.14 C ATOM 0 H THR A 42 1.822 0.756 -3.951 1.00 42.32 H new ATOM 0 HA THR A 42 2.174 2.975 -5.780 1.00 13.52 H new ATOM 0 HB THR A 42 3.778 0.454 -5.226 1.00 42.44 H new ATOM 0 HG1 THR A 42 5.145 2.001 -4.092 1.00 50.35 H new ATOM 0 HG21 THR A 42 5.613 1.568 -6.416 1.00 14.14 H new ATOM 0 HG22 THR A 42 4.215 1.273 -7.477 1.00 14.14 H new ATOM 0 HG23 THR A 42 4.522 2.908 -6.843 1.00 14.14 H new ATOM 651 N THR A 43 1.017 1.875 -7.688 1.00 43.24 N ATOM 652 CA THR A 43 0.415 1.303 -8.865 1.00 74.03 C ATOM 653 C THR A 43 1.471 0.930 -9.909 1.00 0.44 C ATOM 654 O THR A 43 2.681 1.164 -9.706 1.00 55.53 O ATOM 655 CB THR A 43 -0.605 2.288 -9.464 1.00 62.22 C ATOM 656 OG1 THR A 43 0.047 3.547 -9.749 1.00 55.54 O ATOM 657 CG2 THR A 43 -1.751 2.519 -8.488 1.00 43.14 C ATOM 0 H THR A 43 0.851 2.876 -7.580 1.00 43.24 H new ATOM 0 HA THR A 43 -0.099 0.387 -8.572 1.00 74.03 H new ATOM 0 HB THR A 43 -1.004 1.865 -10.386 1.00 62.22 H new ATOM 0 HG1 THR A 43 -0.603 4.173 -10.132 1.00 55.54 H new ATOM 0 HG21 THR A 43 -2.465 3.218 -8.924 1.00 43.14 H new ATOM 0 HG22 THR A 43 -2.250 1.572 -8.282 1.00 43.14 H new ATOM 0 HG23 THR A 43 -1.360 2.933 -7.559 1.00 43.14 H new ATOM 665 N LEU A 44 1.033 0.365 -11.020 1.00 73.43 N ATOM 666 CA LEU A 44 1.921 -0.009 -12.088 1.00 62.01 C ATOM 667 C LEU A 44 2.540 1.237 -12.709 1.00 61.53 C ATOM 668 O LEU A 44 3.630 1.203 -13.283 1.00 11.24 O ATOM 669 CB LEU A 44 1.160 -0.801 -13.132 1.00 35.53 C ATOM 670 CG LEU A 44 0.477 -2.089 -12.649 1.00 23.52 C ATOM 671 CD1 LEU A 44 -0.173 -2.824 -13.803 1.00 22.14 C ATOM 672 CD2 LEU A 44 1.450 -2.993 -11.903 1.00 62.42 C ATOM 0 H LEU A 44 0.051 0.156 -11.200 1.00 73.43 H new ATOM 0 HA LEU A 44 2.722 -0.632 -11.690 1.00 62.01 H new ATOM 0 HB2 LEU A 44 0.398 -0.152 -13.565 1.00 35.53 H new ATOM 0 HB3 LEU A 44 1.851 -1.061 -13.934 1.00 35.53 H new ATOM 0 HG LEU A 44 -0.306 -1.802 -11.947 1.00 23.52 H new ATOM 0 HD11 LEU A 44 -0.649 -3.732 -13.434 1.00 22.14 H new ATOM 0 HD12 LEU A 44 -0.923 -2.183 -14.266 1.00 22.14 H new ATOM 0 HD13 LEU A 44 0.585 -3.086 -14.541 1.00 22.14 H new ATOM 0 HD21 LEU A 44 0.932 -3.894 -11.576 1.00 62.42 H new ATOM 0 HD22 LEU A 44 2.272 -3.267 -12.564 1.00 62.42 H new ATOM 0 HD23 LEU A 44 1.843 -2.466 -11.034 1.00 62.42 H new ATOM 684 N ARG A 45 1.829 2.333 -12.570 1.00 11.13 N ATOM 685 CA ARG A 45 2.276 3.641 -13.010 1.00 51.54 C ATOM 686 C ARG A 45 3.400 4.168 -12.095 1.00 12.31 C ATOM 687 O ARG A 45 4.120 5.109 -12.449 1.00 44.51 O ATOM 688 CB ARG A 45 1.083 4.609 -13.004 1.00 51.03 C ATOM 689 CG ARG A 45 1.365 6.034 -13.510 1.00 51.31 C ATOM 690 CD ARG A 45 1.858 6.059 -14.958 1.00 4.21 C ATOM 691 NE ARG A 45 3.228 5.544 -15.110 1.00 72.12 N ATOM 692 CZ ARG A 45 3.687 4.888 -16.173 1.00 74.23 C ATOM 693 NH1 ARG A 45 2.862 4.541 -17.160 1.00 12.11 N ATOM 694 NH2 ARG A 45 4.971 4.566 -16.239 1.00 5.24 N ATOM 0 H ARG A 45 0.904 2.343 -12.139 1.00 11.13 H new ATOM 0 HA ARG A 45 2.676 3.562 -14.021 1.00 51.54 H new ATOM 0 HB2 ARG A 45 0.289 4.179 -13.615 1.00 51.03 H new ATOM 0 HB3 ARG A 45 0.701 4.676 -11.985 1.00 51.03 H new ATOM 0 HG2 ARG A 45 0.456 6.630 -13.429 1.00 51.31 H new ATOM 0 HG3 ARG A 45 2.111 6.502 -12.868 1.00 51.31 H new ATOM 0 HD2 ARG A 45 1.183 5.467 -15.576 1.00 4.21 H new ATOM 0 HD3 ARG A 45 1.817 7.082 -15.332 1.00 4.21 H new ATOM 0 HE ARG A 45 3.877 5.702 -14.340 1.00 72.12 H new ATOM 0 HH11 ARG A 45 1.872 4.778 -17.104 1.00 12.11 H new ATOM 0 HH12 ARG A 45 3.221 4.038 -17.972 1.00 12.11 H new ATOM 0 HH21 ARG A 45 5.600 4.821 -15.478 1.00 5.24 H new ATOM 0 HH22 ARG A 45 5.330 4.063 -17.051 1.00 5.24 H new ATOM 708 N GLY A 46 3.539 3.568 -10.935 1.00 45.20 N ATOM 709 CA GLY A 46 4.560 3.985 -10.003 1.00 13.43 C ATOM 710 C GLY A 46 4.058 5.057 -9.076 1.00 22.44 C ATOM 711 O GLY A 46 4.838 5.746 -8.419 1.00 74.03 O ATOM 0 H GLY A 46 2.960 2.792 -10.615 1.00 45.20 H new ATOM 0 HA2 GLY A 46 4.894 3.127 -9.420 1.00 13.43 H new ATOM 0 HA3 GLY A 46 5.426 4.354 -10.552 1.00 13.43 H new ATOM 715 N ARG A 47 2.756 5.202 -9.026 1.00 21.40 N ATOM 716 CA ARG A 47 2.139 6.190 -8.185 1.00 24.20 C ATOM 717 C ARG A 47 1.669 5.605 -6.901 1.00 33.43 C ATOM 718 O ARG A 47 1.082 4.539 -6.881 1.00 4.24 O ATOM 719 CB ARG A 47 1.020 6.938 -8.903 1.00 15.41 C ATOM 720 CG ARG A 47 1.518 7.939 -9.928 1.00 52.23 C ATOM 721 CD ARG A 47 2.386 8.984 -9.248 1.00 10.41 C ATOM 722 NE ARG A 47 2.876 10.010 -10.151 1.00 63.13 N ATOM 723 CZ ARG A 47 3.973 10.738 -9.918 1.00 34.11 C ATOM 724 NH1 ARG A 47 4.732 10.477 -8.853 1.00 11.23 N ATOM 725 NH2 ARG A 47 4.306 11.717 -10.744 1.00 3.22 N ATOM 0 H ARG A 47 2.099 4.639 -9.566 1.00 21.40 H new ATOM 0 HA ARG A 47 2.909 6.923 -7.946 1.00 24.20 H new ATOM 0 HB2 ARG A 47 0.371 6.216 -9.399 1.00 15.41 H new ATOM 0 HB3 ARG A 47 0.411 7.459 -8.165 1.00 15.41 H new ATOM 0 HG2 ARG A 47 2.089 7.427 -10.702 1.00 52.23 H new ATOM 0 HG3 ARG A 47 0.673 8.420 -10.421 1.00 52.23 H new ATOM 0 HD2 ARG A 47 1.813 9.457 -8.451 1.00 10.41 H new ATOM 0 HD3 ARG A 47 3.236 8.489 -8.779 1.00 10.41 H new ATOM 0 HE ARG A 47 2.355 10.185 -11.010 1.00 63.13 H new ATOM 0 HH11 ARG A 47 4.476 9.722 -8.217 1.00 11.23 H new ATOM 0 HH12 ARG A 47 5.569 11.032 -8.675 1.00 11.23 H new ATOM 0 HH21 ARG A 47 3.726 11.916 -11.559 1.00 3.22 H new ATOM 0 HH22 ARG A 47 5.143 12.272 -10.566 1.00 3.22 H new ATOM 739 N GLN A 48 1.947 6.305 -5.839 1.00 70.43 N ATOM 740 CA GLN A 48 1.587 5.886 -4.508 1.00 53.32 C ATOM 741 C GLN A 48 0.298 6.573 -4.092 1.00 71.25 C ATOM 742 O GLN A 48 0.255 7.800 -3.965 1.00 12.14 O ATOM 743 CB GLN A 48 2.706 6.249 -3.538 1.00 0.15 C ATOM 744 CG GLN A 48 4.051 5.633 -3.888 1.00 43.54 C ATOM 745 CD GLN A 48 5.151 6.056 -2.938 1.00 73.11 C ATOM 746 OE1 GLN A 48 5.123 7.152 -2.380 1.00 54.31 O ATOM 747 NE2 GLN A 48 6.122 5.205 -2.751 1.00 60.00 N ATOM 0 H GLN A 48 2.438 7.198 -5.870 1.00 70.43 H new ATOM 0 HA GLN A 48 1.438 4.806 -4.493 1.00 53.32 H new ATOM 0 HB2 GLN A 48 2.811 7.334 -3.510 1.00 0.15 H new ATOM 0 HB3 GLN A 48 2.422 5.930 -2.535 1.00 0.15 H new ATOM 0 HG2 GLN A 48 3.963 4.547 -3.875 1.00 43.54 H new ATOM 0 HG3 GLN A 48 4.324 5.919 -4.904 1.00 43.54 H new ATOM 0 HE21 GLN A 48 6.111 4.305 -3.231 1.00 60.00 H new ATOM 0 HE22 GLN A 48 6.892 5.439 -2.125 1.00 60.00 H new ATOM 756 N LEU A 49 -0.742 5.801 -3.909 1.00 2.34 N ATOM 757 CA LEU A 49 -2.050 6.342 -3.524 1.00 21.34 C ATOM 758 C LEU A 49 -2.474 5.850 -2.183 1.00 4.14 C ATOM 759 O LEU A 49 -2.143 4.730 -1.791 1.00 35.34 O ATOM 760 CB LEU A 49 -3.165 6.069 -4.561 1.00 75.42 C ATOM 761 CG LEU A 49 -3.153 6.924 -5.844 1.00 31.43 C ATOM 762 CD1 LEU A 49 -1.924 6.679 -6.659 1.00 12.51 C ATOM 763 CD2 LEU A 49 -4.399 6.689 -6.666 1.00 1.35 C ATOM 0 H LEU A 49 -0.723 4.787 -4.018 1.00 2.34 H new ATOM 0 HA LEU A 49 -1.910 7.422 -3.484 1.00 21.34 H new ATOM 0 HB2 LEU A 49 -3.107 5.020 -4.852 1.00 75.42 H new ATOM 0 HB3 LEU A 49 -4.127 6.210 -4.069 1.00 75.42 H new ATOM 0 HG LEU A 49 -3.141 7.970 -5.536 1.00 31.43 H new ATOM 0 HD11 LEU A 49 -1.952 7.299 -7.555 1.00 12.51 H new ATOM 0 HD12 LEU A 49 -1.041 6.930 -6.071 1.00 12.51 H new ATOM 0 HD13 LEU A 49 -1.881 5.628 -6.946 1.00 12.51 H new ATOM 0 HD21 LEU A 49 -4.364 7.305 -7.565 1.00 1.35 H new ATOM 0 HD22 LEU A 49 -4.456 5.638 -6.948 1.00 1.35 H new ATOM 0 HD23 LEU A 49 -5.278 6.955 -6.079 1.00 1.35 H new ATOM 775 N CYS A 50 -3.203 6.675 -1.490 1.00 61.01 N ATOM 776 CA CYS A 50 -3.665 6.368 -0.165 1.00 71.24 C ATOM 777 C CYS A 50 -4.854 5.413 -0.217 1.00 22.02 C ATOM 778 O CYS A 50 -5.873 5.722 -0.844 1.00 22.32 O ATOM 779 CB CYS A 50 -4.122 7.658 0.487 1.00 0.53 C ATOM 780 SG CYS A 50 -2.917 9.016 0.413 1.00 22.20 S ATOM 0 H CYS A 50 -3.497 7.590 -1.831 1.00 61.01 H new ATOM 0 HA CYS A 50 -2.856 5.900 0.396 1.00 71.24 H new ATOM 0 HB2 CYS A 50 -5.045 7.984 0.008 1.00 0.53 H new ATOM 0 HB3 CYS A 50 -4.358 7.457 1.532 1.00 0.53 H new ATOM 785 N ALA A 51 -4.739 4.264 0.425 1.00 14.42 N ATOM 786 CA ALA A 51 -5.851 3.334 0.503 1.00 31.52 C ATOM 787 C ALA A 51 -6.158 2.943 1.956 1.00 64.30 C ATOM 788 O ALA A 51 -5.259 2.972 2.813 1.00 21.42 O ATOM 789 CB ALA A 51 -5.638 2.139 -0.400 1.00 11.53 C ATOM 0 H ALA A 51 -3.890 3.954 0.898 1.00 14.42 H new ATOM 0 HA ALA A 51 -6.741 3.842 0.131 1.00 31.52 H new ATOM 0 HB1 ALA A 51 -6.489 1.464 -0.317 1.00 11.53 H new ATOM 0 HB2 ALA A 51 -5.542 2.476 -1.432 1.00 11.53 H new ATOM 0 HB3 ALA A 51 -4.729 1.616 -0.103 1.00 11.53 H new ATOM 795 N PRO A 52 -7.442 2.597 2.253 1.00 73.35 N ATOM 796 CA PRO A 52 -7.916 2.347 3.628 1.00 52.45 C ATOM 797 C PRO A 52 -7.449 1.006 4.229 1.00 71.32 C ATOM 798 O PRO A 52 -7.897 -0.055 3.817 1.00 73.31 O ATOM 799 CB PRO A 52 -9.432 2.338 3.453 1.00 71.13 C ATOM 800 CG PRO A 52 -9.639 1.806 2.082 1.00 32.12 C ATOM 801 CD PRO A 52 -8.542 2.399 1.264 1.00 34.13 C ATOM 0 HA PRO A 52 -7.526 3.092 4.321 1.00 52.45 H new ATOM 0 HB2 PRO A 52 -9.915 1.709 4.201 1.00 71.13 H new ATOM 0 HB3 PRO A 52 -9.851 3.339 3.559 1.00 71.13 H new ATOM 0 HG2 PRO A 52 -9.594 0.717 2.071 1.00 32.12 H new ATOM 0 HG3 PRO A 52 -10.617 2.089 1.693 1.00 32.12 H new ATOM 0 HD2 PRO A 52 -8.240 1.734 0.455 1.00 34.13 H new ATOM 0 HD3 PRO A 52 -8.846 3.341 0.807 1.00 34.13 H new ATOM 809 N PRO A 53 -6.561 1.040 5.233 1.00 53.35 N ATOM 810 CA PRO A 53 -6.026 -0.180 5.852 1.00 51.23 C ATOM 811 C PRO A 53 -7.088 -0.973 6.628 1.00 75.52 C ATOM 812 O PRO A 53 -6.907 -2.163 6.904 1.00 34.24 O ATOM 813 CB PRO A 53 -4.955 0.342 6.824 1.00 35.23 C ATOM 814 CG PRO A 53 -4.714 1.756 6.426 1.00 3.23 C ATOM 815 CD PRO A 53 -6.001 2.253 5.849 1.00 51.40 C ATOM 0 HA PRO A 53 -5.647 -0.869 5.097 1.00 51.23 H new ATOM 0 HB2 PRO A 53 -5.297 0.278 7.857 1.00 35.23 H new ATOM 0 HB3 PRO A 53 -4.041 -0.247 6.754 1.00 35.23 H new ATOM 0 HG2 PRO A 53 -4.415 2.357 7.285 1.00 3.23 H new ATOM 0 HG3 PRO A 53 -3.908 1.823 5.695 1.00 3.23 H new ATOM 0 HD2 PRO A 53 -6.660 2.660 6.616 1.00 51.40 H new ATOM 0 HD3 PRO A 53 -5.839 3.043 5.116 1.00 51.40 H new ATOM 823 N ASP A 54 -8.186 -0.323 6.970 1.00 21.42 N ATOM 824 CA ASP A 54 -9.223 -0.965 7.769 1.00 14.52 C ATOM 825 C ASP A 54 -10.245 -1.724 6.925 1.00 1.34 C ATOM 826 O ASP A 54 -10.946 -2.599 7.438 1.00 2.03 O ATOM 827 CB ASP A 54 -9.939 0.044 8.679 1.00 52.43 C ATOM 828 CG ASP A 54 -9.029 0.685 9.710 1.00 22.44 C ATOM 829 OD1 ASP A 54 -8.718 0.029 10.737 1.00 12.45 O ATOM 830 OD2 ASP A 54 -8.609 1.856 9.513 1.00 64.44 O ATOM 0 H ASP A 54 -8.385 0.643 6.711 1.00 21.42 H new ATOM 0 HA ASP A 54 -8.706 -1.697 8.389 1.00 14.52 H new ATOM 0 HB2 ASP A 54 -10.383 0.826 8.062 1.00 52.43 H new ATOM 0 HB3 ASP A 54 -10.758 -0.460 9.193 1.00 52.43 H new ATOM 835 N GLN A 55 -10.339 -1.403 5.647 1.00 4.42 N ATOM 836 CA GLN A 55 -11.316 -2.060 4.787 1.00 34.23 C ATOM 837 C GLN A 55 -10.844 -3.404 4.216 1.00 31.31 C ATOM 838 O GLN A 55 -9.686 -3.552 3.802 1.00 62.40 O ATOM 839 CB GLN A 55 -11.900 -1.131 3.701 1.00 41.45 C ATOM 840 CG GLN A 55 -12.997 -0.184 4.208 1.00 52.04 C ATOM 841 CD GLN A 55 -12.541 0.830 5.233 1.00 34.40 C ATOM 842 OE1 GLN A 55 -12.195 1.998 4.781 1.00 13.34 O flip ATOM 843 NE2 GLN A 55 -12.549 0.571 6.436 1.00 33.14 N flip ATOM 0 H GLN A 55 -9.761 -0.702 5.183 1.00 4.42 H new ATOM 0 HA GLN A 55 -12.142 -2.303 5.456 1.00 34.23 H new ATOM 0 HB2 GLN A 55 -11.092 -0.537 3.273 1.00 41.45 H new ATOM 0 HB3 GLN A 55 -12.307 -1.743 2.896 1.00 41.45 H new ATOM 0 HG2 GLN A 55 -13.420 0.348 3.356 1.00 52.04 H new ATOM 0 HG3 GLN A 55 -13.800 -0.781 4.641 1.00 52.04 H new ATOM 0 HE21 GLN A 55 -12.826 -0.357 6.756 1.00 33.14 H new ATOM 0 HE22 GLN A 55 -12.278 1.284 7.113 1.00 33.14 H new ATOM 852 N PRO A 56 -11.771 -4.400 4.188 1.00 14.14 N ATOM 853 CA PRO A 56 -11.503 -5.783 3.745 1.00 51.14 C ATOM 854 C PRO A 56 -10.842 -5.898 2.376 1.00 14.44 C ATOM 855 O PRO A 56 -9.954 -6.735 2.180 1.00 4.25 O ATOM 856 CB PRO A 56 -12.899 -6.431 3.694 1.00 65.43 C ATOM 857 CG PRO A 56 -13.868 -5.308 3.818 1.00 32.24 C ATOM 858 CD PRO A 56 -13.173 -4.254 4.611 1.00 31.35 C ATOM 0 HA PRO A 56 -10.797 -6.258 4.426 1.00 51.14 H new ATOM 0 HB2 PRO A 56 -13.045 -6.973 2.760 1.00 65.43 H new ATOM 0 HB3 PRO A 56 -13.027 -7.150 4.503 1.00 65.43 H new ATOM 0 HG2 PRO A 56 -14.157 -4.932 2.837 1.00 32.24 H new ATOM 0 HG3 PRO A 56 -14.781 -5.633 4.316 1.00 32.24 H new ATOM 0 HD2 PRO A 56 -13.561 -3.260 4.390 1.00 31.35 H new ATOM 0 HD3 PRO A 56 -13.291 -4.411 5.683 1.00 31.35 H new ATOM 866 N TRP A 57 -11.267 -5.065 1.432 1.00 34.44 N ATOM 867 CA TRP A 57 -10.731 -5.142 0.067 1.00 0.43 C ATOM 868 C TRP A 57 -9.209 -4.925 0.059 1.00 12.24 C ATOM 869 O TRP A 57 -8.494 -5.517 -0.753 1.00 63.44 O ATOM 870 CB TRP A 57 -11.437 -4.163 -0.920 1.00 22.03 C ATOM 871 CG TRP A 57 -11.076 -2.699 -0.791 1.00 42.14 C ATOM 872 CD1 TRP A 57 -11.605 -1.766 0.060 1.00 42.22 C ATOM 873 CD2 TRP A 57 -10.104 -2.007 -1.582 1.00 1.34 C ATOM 874 NE1 TRP A 57 -11.001 -0.550 -0.151 1.00 45.45 N ATOM 875 CE2 TRP A 57 -10.081 -0.676 -1.152 1.00 74.51 C ATOM 876 CE3 TRP A 57 -9.245 -2.393 -2.610 1.00 24.23 C ATOM 877 CZ2 TRP A 57 -9.229 0.269 -1.711 1.00 3.45 C ATOM 878 CZ3 TRP A 57 -8.405 -1.453 -3.160 1.00 41.54 C ATOM 879 CH2 TRP A 57 -8.404 -0.137 -2.709 1.00 1.20 C ATOM 0 H TRP A 57 -11.968 -4.339 1.577 1.00 34.44 H new ATOM 0 HA TRP A 57 -10.942 -6.150 -0.290 1.00 0.43 H new ATOM 0 HB2 TRP A 57 -11.211 -4.482 -1.937 1.00 22.03 H new ATOM 0 HB3 TRP A 57 -12.514 -4.262 -0.787 1.00 22.03 H new ATOM 0 HD1 TRP A 57 -12.380 -1.957 0.787 1.00 42.22 H new ATOM 0 HE1 TRP A 57 -11.207 0.309 0.359 1.00 45.45 H new ATOM 0 HE3 TRP A 57 -9.239 -3.412 -2.968 1.00 24.23 H new ATOM 0 HZ2 TRP A 57 -9.224 1.291 -1.363 1.00 3.45 H new ATOM 0 HZ3 TRP A 57 -7.734 -1.742 -3.956 1.00 41.54 H new ATOM 0 HH2 TRP A 57 -7.732 0.577 -3.163 1.00 1.20 H new ATOM 890 N VAL A 58 -8.732 -4.108 0.997 1.00 43.30 N ATOM 891 CA VAL A 58 -7.327 -3.791 1.111 1.00 2.52 C ATOM 892 C VAL A 58 -6.546 -4.927 1.767 1.00 43.05 C ATOM 893 O VAL A 58 -5.479 -5.298 1.296 1.00 60.30 O ATOM 894 CB VAL A 58 -7.096 -2.443 1.865 1.00 63.11 C ATOM 895 CG1 VAL A 58 -5.628 -2.205 2.146 1.00 41.03 C ATOM 896 CG2 VAL A 58 -7.625 -1.294 1.039 1.00 40.34 C ATOM 0 H VAL A 58 -9.318 -3.651 1.696 1.00 43.30 H new ATOM 0 HA VAL A 58 -6.946 -3.669 0.097 1.00 2.52 H new ATOM 0 HB VAL A 58 -7.627 -2.505 2.815 1.00 63.11 H new ATOM 0 HG11 VAL A 58 -5.507 -1.258 2.672 1.00 41.03 H new ATOM 0 HG12 VAL A 58 -5.240 -3.015 2.764 1.00 41.03 H new ATOM 0 HG13 VAL A 58 -5.078 -2.171 1.205 1.00 41.03 H new ATOM 0 HG21 VAL A 58 -7.460 -0.357 1.571 1.00 40.34 H new ATOM 0 HG22 VAL A 58 -7.104 -1.264 0.082 1.00 40.34 H new ATOM 0 HG23 VAL A 58 -8.693 -1.431 0.867 1.00 40.34 H new ATOM 906 N GLU A 59 -7.085 -5.508 2.813 1.00 23.31 N ATOM 907 CA GLU A 59 -6.370 -6.568 3.503 1.00 33.13 C ATOM 908 C GLU A 59 -6.228 -7.837 2.634 1.00 30.13 C ATOM 909 O GLU A 59 -5.274 -8.616 2.793 1.00 11.25 O ATOM 910 CB GLU A 59 -6.915 -6.786 4.941 1.00 32.13 C ATOM 911 CG GLU A 59 -8.392 -7.165 5.075 1.00 4.42 C ATOM 912 CD GLU A 59 -8.657 -8.647 4.951 1.00 51.23 C ATOM 913 OE1 GLU A 59 -8.838 -9.150 3.839 1.00 13.14 O ATOM 914 OE2 GLU A 59 -8.687 -9.331 6.006 1.00 75.14 O ATOM 0 H GLU A 59 -7.998 -5.274 3.203 1.00 23.31 H new ATOM 0 HA GLU A 59 -5.339 -6.249 3.656 1.00 33.13 H new ATOM 0 HB2 GLU A 59 -6.321 -7.568 5.413 1.00 32.13 H new ATOM 0 HB3 GLU A 59 -6.747 -5.871 5.509 1.00 32.13 H new ATOM 0 HG2 GLU A 59 -8.759 -6.820 6.041 1.00 4.42 H new ATOM 0 HG3 GLU A 59 -8.963 -6.638 4.310 1.00 4.42 H new ATOM 921 N ARG A 60 -7.153 -7.999 1.689 1.00 5.42 N ATOM 922 CA ARG A 60 -7.108 -9.083 0.699 1.00 71.21 C ATOM 923 C ARG A 60 -6.007 -8.886 -0.332 1.00 51.41 C ATOM 924 O ARG A 60 -5.410 -9.847 -0.815 1.00 22.24 O ATOM 925 CB ARG A 60 -8.450 -9.239 -0.013 1.00 74.34 C ATOM 926 CG ARG A 60 -9.518 -9.905 0.812 1.00 55.12 C ATOM 927 CD ARG A 60 -9.138 -11.347 1.085 1.00 25.01 C ATOM 928 NE ARG A 60 -10.127 -12.067 1.871 1.00 64.31 N ATOM 929 CZ ARG A 60 -9.950 -13.313 2.339 1.00 33.13 C ATOM 930 NH1 ARG A 60 -8.782 -13.941 2.158 1.00 53.25 N ATOM 931 NH2 ARG A 60 -10.923 -13.913 3.002 1.00 5.25 N ATOM 0 H ARG A 60 -7.959 -7.382 1.585 1.00 5.42 H new ATOM 0 HA ARG A 60 -6.887 -9.993 1.258 1.00 71.21 H new ATOM 0 HB2 ARG A 60 -8.804 -8.253 -0.316 1.00 74.34 H new ATOM 0 HB3 ARG A 60 -8.299 -9.817 -0.925 1.00 74.34 H new ATOM 0 HG2 ARG A 60 -9.649 -9.370 1.753 1.00 55.12 H new ATOM 0 HG3 ARG A 60 -10.473 -9.865 0.287 1.00 55.12 H new ATOM 0 HD2 ARG A 60 -8.994 -11.863 0.136 1.00 25.01 H new ATOM 0 HD3 ARG A 60 -8.182 -11.370 1.608 1.00 25.01 H new ATOM 0 HE ARG A 60 -11.008 -11.597 2.079 1.00 64.31 H new ATOM 0 HH11 ARG A 60 -8.023 -13.473 1.663 1.00 53.25 H new ATOM 0 HH12 ARG A 60 -8.651 -14.888 2.515 1.00 53.25 H new ATOM 0 HH21 ARG A 60 -11.808 -13.430 3.158 1.00 5.25 H new ATOM 0 HH22 ARG A 60 -10.789 -14.860 3.358 1.00 5.25 H new ATOM 945 N ILE A 61 -5.756 -7.670 -0.684 1.00 75.31 N ATOM 946 CA ILE A 61 -4.725 -7.380 -1.657 1.00 53.31 C ATOM 947 C ILE A 61 -3.350 -7.275 -1.010 1.00 22.31 C ATOM 948 O ILE A 61 -2.343 -7.675 -1.600 1.00 65.42 O ATOM 949 CB ILE A 61 -5.092 -6.171 -2.530 1.00 40.54 C ATOM 950 CG1 ILE A 61 -5.472 -4.993 -1.650 1.00 32.50 C ATOM 951 CG2 ILE A 61 -6.231 -6.557 -3.464 1.00 42.41 C ATOM 952 CD1 ILE A 61 -5.952 -3.790 -2.392 1.00 73.32 C ATOM 0 H ILE A 61 -6.244 -6.852 -0.320 1.00 75.31 H new ATOM 0 HA ILE A 61 -4.662 -8.227 -2.340 1.00 53.31 H new ATOM 0 HB ILE A 61 -4.235 -5.872 -3.133 1.00 40.54 H new ATOM 0 HG12 ILE A 61 -6.251 -5.311 -0.957 1.00 32.50 H new ATOM 0 HG13 ILE A 61 -4.607 -4.712 -1.049 1.00 32.50 H new ATOM 0 HG21 ILE A 61 -6.496 -5.703 -4.087 1.00 42.41 H new ATOM 0 HG22 ILE A 61 -5.916 -7.385 -4.099 1.00 42.41 H new ATOM 0 HG23 ILE A 61 -7.097 -6.860 -2.876 1.00 42.41 H new ATOM 0 HD11 ILE A 61 -6.200 -3.000 -1.683 1.00 73.32 H new ATOM 0 HD12 ILE A 61 -5.169 -3.441 -3.065 1.00 73.32 H new ATOM 0 HD13 ILE A 61 -6.838 -4.049 -2.971 1.00 73.32 H new ATOM 964 N ILE A 62 -3.320 -6.765 0.214 1.00 45.50 N ATOM 965 CA ILE A 62 -2.095 -6.730 1.012 1.00 13.30 C ATOM 966 C ILE A 62 -1.504 -8.133 1.183 1.00 42.33 C ATOM 967 O ILE A 62 -0.332 -8.330 0.919 1.00 74.00 O ATOM 968 CB ILE A 62 -2.301 -6.076 2.420 1.00 53.34 C ATOM 969 CG1 ILE A 62 -2.668 -4.593 2.285 1.00 75.30 C ATOM 970 CG2 ILE A 62 -1.057 -6.240 3.296 1.00 21.54 C ATOM 971 CD1 ILE A 62 -2.862 -3.882 3.617 1.00 20.23 C ATOM 0 H ILE A 62 -4.134 -6.367 0.681 1.00 45.50 H new ATOM 0 HA ILE A 62 -1.397 -6.105 0.455 1.00 13.30 H new ATOM 0 HB ILE A 62 -3.128 -6.594 2.906 1.00 53.34 H new ATOM 0 HG12 ILE A 62 -1.884 -4.084 1.724 1.00 75.30 H new ATOM 0 HG13 ILE A 62 -3.585 -4.507 1.702 1.00 75.30 H new ATOM 0 HG21 ILE A 62 -1.232 -5.776 4.267 1.00 21.54 H new ATOM 0 HG22 ILE A 62 -0.846 -7.301 3.434 1.00 21.54 H new ATOM 0 HG23 ILE A 62 -0.206 -5.761 2.812 1.00 21.54 H new ATOM 0 HD11 ILE A 62 -3.119 -2.838 3.438 1.00 20.23 H new ATOM 0 HD12 ILE A 62 -3.666 -4.364 4.173 1.00 20.23 H new ATOM 0 HD13 ILE A 62 -1.939 -3.934 4.195 1.00 20.23 H new ATOM 983 N GLN A 63 -2.335 -9.113 1.587 1.00 72.21 N ATOM 984 CA GLN A 63 -1.846 -10.488 1.821 1.00 23.15 C ATOM 985 C GLN A 63 -1.225 -11.072 0.564 1.00 55.14 C ATOM 986 O GLN A 63 -0.202 -11.768 0.621 1.00 2.43 O ATOM 987 CB GLN A 63 -2.949 -11.413 2.341 1.00 14.14 C ATOM 988 CG GLN A 63 -4.136 -11.599 1.412 1.00 70.04 C ATOM 989 CD GLN A 63 -5.171 -12.569 1.949 1.00 41.40 C ATOM 990 OE1 GLN A 63 -6.360 -12.443 1.667 1.00 73.00 O ATOM 991 NE2 GLN A 63 -4.745 -13.534 2.717 1.00 13.14 N ATOM 0 H GLN A 63 -3.332 -8.983 1.756 1.00 72.21 H new ATOM 0 HA GLN A 63 -1.079 -10.418 2.592 1.00 23.15 H new ATOM 0 HB2 GLN A 63 -2.513 -12.391 2.546 1.00 14.14 H new ATOM 0 HB3 GLN A 63 -3.311 -11.020 3.291 1.00 14.14 H new ATOM 0 HG2 GLN A 63 -4.609 -10.632 1.240 1.00 70.04 H new ATOM 0 HG3 GLN A 63 -3.780 -11.956 0.446 1.00 70.04 H new ATOM 0 HE21 GLN A 63 -3.751 -13.613 2.933 1.00 13.14 H new ATOM 0 HE22 GLN A 63 -5.406 -14.210 3.101 1.00 13.14 H new ATOM 1000 N ARG A 64 -1.855 -10.784 -0.551 1.00 45.35 N ATOM 1001 CA ARG A 64 -1.374 -11.182 -1.854 1.00 61.42 C ATOM 1002 C ARG A 64 -0.004 -10.571 -2.122 1.00 14.13 C ATOM 1003 O ARG A 64 0.943 -11.285 -2.462 1.00 11.02 O ATOM 1004 CB ARG A 64 -2.381 -10.780 -2.941 1.00 52.13 C ATOM 1005 CG ARG A 64 -1.897 -11.017 -4.360 1.00 71.21 C ATOM 1006 CD ARG A 64 -2.963 -10.665 -5.375 1.00 42.34 C ATOM 1007 NE ARG A 64 -2.464 -10.757 -6.751 1.00 32.40 N ATOM 1008 CZ ARG A 64 -3.200 -11.070 -7.827 1.00 63.50 C ATOM 1009 NH1 ARG A 64 -4.458 -11.492 -7.692 1.00 23.51 N ATOM 1010 NH2 ARG A 64 -2.664 -10.982 -9.031 1.00 32.15 N ATOM 0 H ARG A 64 -2.729 -10.259 -0.579 1.00 45.35 H new ATOM 0 HA ARG A 64 -1.270 -12.267 -1.875 1.00 61.42 H new ATOM 0 HB2 ARG A 64 -3.305 -11.337 -2.787 1.00 52.13 H new ATOM 0 HB3 ARG A 64 -2.622 -9.723 -2.824 1.00 52.13 H new ATOM 0 HG2 ARG A 64 -1.005 -10.419 -4.546 1.00 71.21 H new ATOM 0 HG3 ARG A 64 -1.611 -12.062 -4.478 1.00 71.21 H new ATOM 0 HD2 ARG A 64 -3.815 -11.334 -5.253 1.00 42.34 H new ATOM 0 HD3 ARG A 64 -3.323 -9.653 -5.187 1.00 42.34 H new ATOM 0 HE ARG A 64 -1.473 -10.567 -6.902 1.00 32.40 H new ATOM 0 HH11 ARG A 64 -4.870 -11.579 -6.763 1.00 23.51 H new ATOM 0 HH12 ARG A 64 -5.008 -11.727 -8.518 1.00 23.51 H new ATOM 0 HH21 ARG A 64 -1.696 -10.678 -9.137 1.00 32.15 H new ATOM 0 HH22 ARG A 64 -3.218 -11.218 -9.854 1.00 32.15 H new ATOM 1024 N LEU A 65 0.113 -9.263 -1.939 1.00 32.53 N ATOM 1025 CA LEU A 65 1.379 -8.591 -2.141 1.00 72.32 C ATOM 1026 C LEU A 65 2.430 -9.024 -1.115 1.00 12.44 C ATOM 1027 O LEU A 65 3.619 -8.990 -1.395 1.00 52.23 O ATOM 1028 CB LEU A 65 1.225 -7.076 -2.172 1.00 51.34 C ATOM 1029 CG LEU A 65 0.408 -6.496 -3.329 1.00 35.13 C ATOM 1030 CD1 LEU A 65 0.363 -4.991 -3.223 1.00 42.00 C ATOM 1031 CD2 LEU A 65 0.993 -6.913 -4.671 1.00 4.54 C ATOM 0 H LEU A 65 -0.652 -8.653 -1.652 1.00 32.53 H new ATOM 0 HA LEU A 65 1.739 -8.899 -3.123 1.00 72.32 H new ATOM 0 HB2 LEU A 65 0.763 -6.761 -1.236 1.00 51.34 H new ATOM 0 HB3 LEU A 65 2.220 -6.632 -2.201 1.00 51.34 H new ATOM 0 HG LEU A 65 -0.607 -6.889 -3.266 1.00 35.13 H new ATOM 0 HD11 LEU A 65 -0.220 -4.585 -4.050 1.00 42.00 H new ATOM 0 HD12 LEU A 65 -0.100 -4.706 -2.278 1.00 42.00 H new ATOM 0 HD13 LEU A 65 1.377 -4.593 -3.264 1.00 42.00 H new ATOM 0 HD21 LEU A 65 0.394 -6.488 -5.477 1.00 4.54 H new ATOM 0 HD22 LEU A 65 2.018 -6.550 -4.750 1.00 4.54 H new ATOM 0 HD23 LEU A 65 0.986 -8.000 -4.749 1.00 4.54 H new ATOM 1043 N GLN A 66 1.990 -9.461 0.060 1.00 22.42 N ATOM 1044 CA GLN A 66 2.913 -9.973 1.069 1.00 1.14 C ATOM 1045 C GLN A 66 3.637 -11.222 0.591 1.00 51.45 C ATOM 1046 O GLN A 66 4.690 -11.569 1.103 1.00 54.12 O ATOM 1047 CB GLN A 66 2.238 -10.236 2.408 1.00 65.55 C ATOM 1048 CG GLN A 66 1.774 -8.998 3.121 1.00 41.04 C ATOM 1049 CD GLN A 66 1.163 -9.315 4.467 1.00 61.22 C ATOM 1050 OE1 GLN A 66 -0.039 -9.543 4.581 1.00 54.43 O ATOM 1051 NE2 GLN A 66 1.981 -9.342 5.493 1.00 62.14 N ATOM 0 H GLN A 66 1.008 -9.472 0.337 1.00 22.42 H new ATOM 0 HA GLN A 66 3.648 -9.183 1.223 1.00 1.14 H new ATOM 0 HB2 GLN A 66 1.382 -10.891 2.247 1.00 65.55 H new ATOM 0 HB3 GLN A 66 2.934 -10.773 3.053 1.00 65.55 H new ATOM 0 HG2 GLN A 66 2.617 -8.320 3.256 1.00 41.04 H new ATOM 0 HG3 GLN A 66 1.042 -8.477 2.504 1.00 41.04 H new ATOM 0 HE21 GLN A 66 2.973 -9.147 5.359 1.00 62.14 H new ATOM 0 HE22 GLN A 66 1.624 -9.558 6.424 1.00 62.14 H new ATOM 1060 N ARG A 67 3.078 -11.886 -0.396 1.00 73.14 N ATOM 1061 CA ARG A 67 3.708 -13.071 -0.956 1.00 61.34 C ATOM 1062 C ARG A 67 4.832 -12.673 -1.898 1.00 55.54 C ATOM 1063 O ARG A 67 5.832 -13.369 -2.019 1.00 12.31 O ATOM 1064 CB ARG A 67 2.698 -13.941 -1.691 1.00 31.02 C ATOM 1065 CG ARG A 67 1.545 -14.381 -0.826 1.00 1.12 C ATOM 1066 CD ARG A 67 0.612 -15.328 -1.565 1.00 65.01 C ATOM 1067 NE ARG A 67 0.083 -14.733 -2.801 1.00 75.11 N ATOM 1068 CZ ARG A 67 -1.020 -15.135 -3.441 1.00 71.52 C ATOM 1069 NH1 ARG A 67 -1.743 -16.151 -2.975 1.00 41.22 N ATOM 1070 NH2 ARG A 67 -1.384 -14.529 -4.565 1.00 2.33 N ATOM 0 H ARG A 67 2.191 -11.630 -0.830 1.00 73.14 H new ATOM 0 HA ARG A 67 4.119 -13.652 -0.130 1.00 61.34 H new ATOM 0 HB2 ARG A 67 2.310 -13.390 -2.548 1.00 31.02 H new ATOM 0 HB3 ARG A 67 3.206 -14.822 -2.083 1.00 31.02 H new ATOM 0 HG2 ARG A 67 1.929 -14.873 0.068 1.00 1.12 H new ATOM 0 HG3 ARG A 67 0.986 -13.506 -0.493 1.00 1.12 H new ATOM 0 HD2 ARG A 67 1.146 -16.247 -1.806 1.00 65.01 H new ATOM 0 HD3 ARG A 67 -0.217 -15.602 -0.912 1.00 65.01 H new ATOM 0 HE ARG A 67 0.599 -13.950 -3.203 1.00 75.11 H new ATOM 0 HH11 ARG A 67 -1.457 -16.631 -2.122 1.00 41.22 H new ATOM 0 HH12 ARG A 67 -2.583 -16.449 -3.471 1.00 41.22 H new ATOM 0 HH21 ARG A 67 -0.823 -13.762 -4.935 1.00 2.33 H new ATOM 0 HH22 ARG A 67 -2.224 -14.831 -5.058 1.00 2.33 H new