USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 489 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 40 GLN : amide:sc= 0.536 K(o=0.54,f=-0.76) USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 37 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 147:sc= -1.96! (180deg=-3.64!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 17 GLN : amide:sc= -3.24 K(o=-3.2,f=-14!) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 19 MET CE :methyl -164:sc= -0.0866 (180deg=-0.423) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot -18:sc= 1.43 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 49 HIS : no HD1:sc= -3.28! K(o=-3.3!,f=-1.9) USER MOD Single : A 56 LYS NZ :NH3+ -160:sc= 1.08 (180deg=0.421) USER MOD ----------------------------------------------------------------- ATOM 57 N ILE A 5 -11.699 0.197 -0.194 1.00 21.25 N ATOM 58 CA ILE A 5 -10.396 0.858 -0.349 1.00 72.25 C ATOM 59 C ILE A 5 -9.220 -0.079 -0.008 1.00 13.33 C ATOM 60 O ILE A 5 -8.173 -0.026 -0.651 1.00 55.41 O ATOM 61 CB ILE A 5 -10.305 2.140 0.525 1.00 73.35 C ATOM 62 CG1 ILE A 5 -8.987 2.892 0.262 1.00 24.10 C ATOM 63 CG2 ILE A 5 -10.443 1.798 2.008 1.00 11.22 C ATOM 64 CD1 ILE A 5 -8.838 3.393 -1.161 1.00 63.45 C ATOM 0 HA ILE A 5 -10.318 1.133 -1.401 1.00 72.25 H new ATOM 0 HB ILE A 5 -11.131 2.795 0.248 1.00 73.35 H new ATOM 0 HG12 ILE A 5 -8.922 3.740 0.944 1.00 24.10 H new ATOM 0 HG13 ILE A 5 -8.151 2.232 0.494 1.00 24.10 H new ATOM 0 HG21 ILE A 5 -10.376 2.711 2.600 1.00 11.22 H new ATOM 0 HG22 ILE A 5 -11.408 1.322 2.183 1.00 11.22 H new ATOM 0 HG23 ILE A 5 -9.644 1.117 2.300 1.00 11.22 H new ATOM 0 HD11 ILE A 5 -7.885 3.911 -1.266 1.00 63.45 H new ATOM 0 HD12 ILE A 5 -8.870 2.548 -1.849 1.00 63.45 H new ATOM 0 HD13 ILE A 5 -9.652 4.080 -1.392 1.00 63.45 H new ATOM 76 N VAL A 6 -9.403 -0.944 0.992 1.00 42.14 N ATOM 77 CA VAL A 6 -8.357 -1.893 1.398 1.00 11.02 C ATOM 78 C VAL A 6 -7.941 -2.807 0.232 1.00 63.43 C ATOM 79 O VAL A 6 -6.752 -2.949 -0.068 1.00 23.24 O ATOM 80 CB VAL A 6 -8.820 -2.763 2.596 1.00 24.24 C ATOM 81 CG1 VAL A 6 -7.711 -3.719 3.036 1.00 21.32 C ATOM 82 CG2 VAL A 6 -9.278 -1.878 3.757 1.00 61.24 C ATOM 0 H VAL A 6 -10.263 -1.009 1.536 1.00 42.14 H new ATOM 0 HA VAL A 6 -7.495 -1.300 1.703 1.00 11.02 H new ATOM 0 HB VAL A 6 -9.669 -3.366 2.274 1.00 24.24 H new ATOM 0 HG11 VAL A 6 -8.060 -4.318 3.877 1.00 21.32 H new ATOM 0 HG12 VAL A 6 -7.447 -4.376 2.207 1.00 21.32 H new ATOM 0 HG13 VAL A 6 -6.835 -3.145 3.338 1.00 21.32 H new ATOM 0 HG21 VAL A 6 -9.599 -2.506 4.588 1.00 61.24 H new ATOM 0 HG22 VAL A 6 -8.452 -1.244 4.079 1.00 61.24 H new ATOM 0 HG23 VAL A 6 -10.110 -1.253 3.432 1.00 61.24 H new ATOM 92 N THR A 7 -8.929 -3.414 -0.427 1.00 74.41 N ATOM 93 CA THR A 7 -8.673 -4.268 -1.600 1.00 13.43 C ATOM 94 C THR A 7 -8.006 -3.470 -2.727 1.00 64.12 C ATOM 95 O THR A 7 -7.099 -3.961 -3.399 1.00 22.33 O ATOM 96 CB THR A 7 -9.982 -4.903 -2.138 1.00 31.33 C ATOM 97 OG1 THR A 7 -10.622 -5.658 -1.098 1.00 72.23 O ATOM 98 CG2 THR A 7 -9.712 -5.812 -3.336 1.00 64.13 C ATOM 0 H THR A 7 -9.914 -3.334 -0.173 1.00 74.41 H new ATOM 0 HA THR A 7 -8.003 -5.062 -1.272 1.00 13.43 H new ATOM 0 HB THR A 7 -10.636 -4.094 -2.464 1.00 31.33 H new ATOM 0 HG1 THR A 7 -11.449 -6.055 -1.443 1.00 72.23 H new ATOM 0 HG21 THR A 7 -10.651 -6.240 -3.687 1.00 64.13 H new ATOM 0 HG22 THR A 7 -9.256 -5.231 -4.138 1.00 64.13 H new ATOM 0 HG23 THR A 7 -9.036 -6.614 -3.039 1.00 64.13 H new ATOM 106 N LYS A 8 -8.458 -2.230 -2.922 1.00 21.13 N ATOM 107 CA LYS A 8 -7.867 -1.338 -3.925 1.00 40.41 C ATOM 108 C LYS A 8 -6.372 -1.111 -3.651 1.00 73.14 C ATOM 109 O LYS A 8 -5.543 -1.244 -4.546 1.00 4.55 O ATOM 110 CB LYS A 8 -8.607 0.006 -3.945 1.00 42.11 C ATOM 111 CG LYS A 8 -7.992 1.040 -4.887 1.00 54.35 C ATOM 112 CD LYS A 8 -8.761 2.360 -4.883 1.00 42.31 C ATOM 113 CE LYS A 8 -10.044 2.303 -5.714 1.00 74.23 C ATOM 114 NZ LYS A 8 -11.038 1.335 -5.181 1.00 14.44 N ATOM 0 H LYS A 8 -9.232 -1.819 -2.399 1.00 21.13 H new ATOM 0 HA LYS A 8 -7.968 -1.815 -4.900 1.00 40.41 H new ATOM 0 HB2 LYS A 8 -9.643 -0.166 -4.237 1.00 42.11 H new ATOM 0 HB3 LYS A 8 -8.624 0.415 -2.935 1.00 42.11 H new ATOM 0 HG2 LYS A 8 -6.958 1.224 -4.595 1.00 54.35 H new ATOM 0 HG3 LYS A 8 -7.971 0.638 -5.900 1.00 54.35 H new ATOM 0 HD2 LYS A 8 -9.011 2.626 -3.856 1.00 42.31 H new ATOM 0 HD3 LYS A 8 -8.118 3.151 -5.270 1.00 42.31 H new ATOM 0 HE2 LYS A 8 -10.493 3.296 -5.747 1.00 74.23 H new ATOM 0 HE3 LYS A 8 -9.794 2.032 -6.740 1.00 74.23 H new ATOM 0 HZ1 LYS A 8 -11.999 1.688 -5.364 1.00 14.44 H new ATOM 0 HZ2 LYS A 8 -10.912 0.415 -5.649 1.00 14.44 H new ATOM 0 HZ3 LYS A 8 -10.900 1.224 -4.156 1.00 14.44 H new ATOM 128 N ILE A 9 -6.041 -0.782 -2.402 1.00 63.22 N ATOM 129 CA ILE A 9 -4.646 -0.569 -1.992 1.00 23.44 C ATOM 130 C ILE A 9 -3.773 -1.802 -2.291 1.00 23.14 C ATOM 131 O ILE A 9 -2.687 -1.684 -2.867 1.00 75.30 O ATOM 132 CB ILE A 9 -4.560 -0.217 -0.482 1.00 12.44 C ATOM 133 CG1 ILE A 9 -5.246 1.135 -0.212 1.00 73.44 C ATOM 134 CG2 ILE A 9 -3.108 -0.196 0.002 1.00 64.22 C ATOM 135 CD1 ILE A 9 -5.262 1.538 1.249 1.00 4.30 C ATOM 0 H ILE A 9 -6.720 -0.656 -1.652 1.00 63.22 H new ATOM 0 HA ILE A 9 -4.264 0.270 -2.574 1.00 23.44 H new ATOM 0 HB ILE A 9 -5.082 -0.992 0.079 1.00 12.44 H new ATOM 0 HG12 ILE A 9 -4.738 1.910 -0.786 1.00 73.44 H new ATOM 0 HG13 ILE A 9 -6.272 1.089 -0.577 1.00 73.44 H new ATOM 0 HG21 ILE A 9 -3.082 0.053 1.063 1.00 64.22 H new ATOM 0 HG22 ILE A 9 -2.659 -1.177 -0.151 1.00 64.22 H new ATOM 0 HG23 ILE A 9 -2.548 0.551 -0.560 1.00 64.22 H new ATOM 0 HD11 ILE A 9 -5.762 2.501 1.355 1.00 4.30 H new ATOM 0 HD12 ILE A 9 -5.797 0.785 1.828 1.00 4.30 H new ATOM 0 HD13 ILE A 9 -4.239 1.618 1.615 1.00 4.30 H new ATOM 147 N ILE A 10 -4.255 -2.984 -1.903 1.00 1.25 N ATOM 148 CA ILE A 10 -3.552 -4.240 -2.202 1.00 53.15 C ATOM 149 C ILE A 10 -3.379 -4.428 -3.720 1.00 14.33 C ATOM 150 O ILE A 10 -2.308 -4.812 -4.196 1.00 73.33 O ATOM 151 CB ILE A 10 -4.306 -5.463 -1.615 1.00 54.51 C ATOM 152 CG1 ILE A 10 -4.485 -5.303 -0.094 1.00 32.13 C ATOM 153 CG2 ILE A 10 -3.561 -6.764 -1.938 1.00 43.21 C ATOM 154 CD1 ILE A 10 -5.260 -6.431 0.557 1.00 5.14 C ATOM 0 H ILE A 10 -5.125 -3.101 -1.383 1.00 1.25 H new ATOM 0 HA ILE A 10 -2.569 -4.176 -1.735 1.00 53.15 H new ATOM 0 HB ILE A 10 -5.293 -5.513 -2.075 1.00 54.51 H new ATOM 0 HG12 ILE A 10 -3.502 -5.235 0.372 1.00 32.13 H new ATOM 0 HG13 ILE A 10 -4.998 -4.362 0.104 1.00 32.13 H new ATOM 0 HG21 ILE A 10 -4.106 -7.609 -1.518 1.00 43.21 H new ATOM 0 HG22 ILE A 10 -3.486 -6.882 -3.019 1.00 43.21 H new ATOM 0 HG23 ILE A 10 -2.560 -6.727 -1.507 1.00 43.21 H new ATOM 0 HD11 ILE A 10 -5.343 -6.245 1.628 1.00 5.14 H new ATOM 0 HD12 ILE A 10 -6.257 -6.487 0.120 1.00 5.14 H new ATOM 0 HD13 ILE A 10 -4.738 -7.374 0.392 1.00 5.14 H new ATOM 166 N SER A 11 -4.440 -4.137 -4.467 1.00 65.41 N ATOM 167 CA SER A 11 -4.429 -4.227 -5.936 1.00 63.03 C ATOM 168 C SER A 11 -3.379 -3.287 -6.554 1.00 55.01 C ATOM 169 O SER A 11 -2.700 -3.648 -7.520 1.00 33.55 O ATOM 170 CB SER A 11 -5.824 -3.897 -6.488 1.00 4.20 C ATOM 171 OG SER A 11 -5.889 -4.065 -7.899 1.00 71.21 O ATOM 0 H SER A 11 -5.333 -3.832 -4.079 1.00 65.41 H new ATOM 0 HA SER A 11 -4.161 -5.248 -6.209 1.00 63.03 H new ATOM 0 HB2 SER A 11 -6.564 -4.539 -6.011 1.00 4.20 H new ATOM 0 HB3 SER A 11 -6.082 -2.869 -6.232 1.00 4.20 H new ATOM 0 HG SER A 11 -6.791 -3.847 -8.213 1.00 71.21 H new ATOM 177 N ILE A 12 -3.255 -2.082 -5.997 1.00 13.34 N ATOM 178 CA ILE A 12 -2.240 -1.114 -6.444 1.00 53.25 C ATOM 179 C ILE A 12 -0.819 -1.671 -6.254 1.00 5.12 C ATOM 180 O ILE A 12 -0.002 -1.665 -7.181 1.00 42.11 O ATOM 181 CB ILE A 12 -2.370 0.223 -5.671 1.00 45.20 C ATOM 182 CG1 ILE A 12 -3.754 0.849 -5.913 1.00 14.20 C ATOM 183 CG2 ILE A 12 -1.259 1.196 -6.074 1.00 24.45 C ATOM 184 CD1 ILE A 12 -4.075 2.013 -4.994 1.00 40.45 C ATOM 0 H ILE A 12 -3.844 -1.748 -5.234 1.00 13.34 H new ATOM 0 HA ILE A 12 -2.412 -0.934 -7.505 1.00 53.25 H new ATOM 0 HB ILE A 12 -2.266 0.015 -4.606 1.00 45.20 H new ATOM 0 HG12 ILE A 12 -3.812 1.189 -6.947 1.00 14.20 H new ATOM 0 HG13 ILE A 12 -4.516 0.080 -5.788 1.00 14.20 H new ATOM 0 HG21 ILE A 12 -1.371 2.127 -5.518 1.00 24.45 H new ATOM 0 HG22 ILE A 12 -0.289 0.754 -5.849 1.00 24.45 H new ATOM 0 HG23 ILE A 12 -1.325 1.401 -7.143 1.00 24.45 H new ATOM 0 HD11 ILE A 12 -5.067 2.399 -5.228 1.00 40.45 H new ATOM 0 HD12 ILE A 12 -4.052 1.676 -3.958 1.00 40.45 H new ATOM 0 HD13 ILE A 12 -3.337 2.802 -5.135 1.00 40.45 H new ATOM 196 N VAL A 13 -0.534 -2.155 -5.044 1.00 54.13 N ATOM 197 CA VAL A 13 0.767 -2.755 -4.732 1.00 5.32 C ATOM 198 C VAL A 13 1.066 -3.943 -5.667 1.00 54.21 C ATOM 199 O VAL A 13 2.125 -4.008 -6.296 1.00 35.33 O ATOM 200 CB VAL A 13 0.824 -3.232 -3.258 1.00 10.10 C ATOM 201 CG1 VAL A 13 2.200 -3.804 -2.923 1.00 11.52 C ATOM 202 CG2 VAL A 13 0.465 -2.089 -2.306 1.00 51.32 C ATOM 0 H VAL A 13 -1.188 -2.144 -4.261 1.00 54.13 H new ATOM 0 HA VAL A 13 1.523 -1.984 -4.883 1.00 5.32 H new ATOM 0 HB VAL A 13 0.089 -4.026 -3.130 1.00 10.10 H new ATOM 0 HG11 VAL A 13 2.215 -4.132 -1.884 1.00 11.52 H new ATOM 0 HG12 VAL A 13 2.410 -4.653 -3.574 1.00 11.52 H new ATOM 0 HG13 VAL A 13 2.959 -3.036 -3.072 1.00 11.52 H new ATOM 0 HG21 VAL A 13 0.511 -2.445 -1.277 1.00 51.32 H new ATOM 0 HG22 VAL A 13 1.171 -1.270 -2.439 1.00 51.32 H new ATOM 0 HG23 VAL A 13 -0.544 -1.737 -2.524 1.00 51.32 H new ATOM 212 N GLN A 14 0.107 -4.865 -5.766 1.00 61.01 N ATOM 213 CA GLN A 14 0.224 -6.032 -6.650 1.00 63.51 C ATOM 214 C GLN A 14 0.536 -5.611 -8.093 1.00 53.41 C ATOM 215 O GLN A 14 1.444 -6.148 -8.728 1.00 2.25 O ATOM 216 CB GLN A 14 -1.079 -6.846 -6.602 1.00 10.24 C ATOM 217 CG GLN A 14 -1.058 -8.124 -7.438 1.00 44.14 C ATOM 218 CD GLN A 14 -2.329 -8.949 -7.279 1.00 72.24 C ATOM 219 OE1 GLN A 14 -3.404 -8.413 -7.024 1.00 53.13 O ATOM 220 NE2 GLN A 14 -2.221 -10.253 -7.426 1.00 63.35 N ATOM 0 H GLN A 14 -0.767 -4.827 -5.241 1.00 61.01 H new ATOM 0 HA GLN A 14 1.052 -6.648 -6.299 1.00 63.51 H new ATOM 0 HB2 GLN A 14 -1.291 -7.108 -5.565 1.00 10.24 H new ATOM 0 HB3 GLN A 14 -1.899 -6.216 -6.945 1.00 10.24 H new ATOM 0 HG2 GLN A 14 -0.927 -7.864 -8.488 1.00 44.14 H new ATOM 0 HG3 GLN A 14 -0.198 -8.729 -7.149 1.00 44.14 H new ATOM 0 HE21 GLN A 14 -1.314 -10.669 -7.638 1.00 63.35 H new ATOM 0 HE22 GLN A 14 -3.044 -10.847 -7.328 1.00 63.35 H new ATOM 229 N GLU A 15 -0.211 -4.628 -8.592 1.00 33.02 N ATOM 230 CA GLU A 15 -0.001 -4.092 -9.941 1.00 41.21 C ATOM 231 C GLU A 15 1.432 -3.564 -10.129 1.00 41.51 C ATOM 232 O GLU A 15 2.134 -3.952 -11.067 1.00 54.53 O ATOM 233 CB GLU A 15 -1.005 -2.968 -10.218 1.00 20.20 C ATOM 234 CG GLU A 15 -0.784 -2.253 -11.548 1.00 22.14 C ATOM 235 CD GLU A 15 -1.797 -1.149 -11.800 1.00 1.32 C ATOM 236 OE1 GLU A 15 -1.796 -0.156 -11.048 1.00 22.15 O ATOM 237 OE2 GLU A 15 -2.602 -1.274 -12.747 1.00 54.12 O ATOM 0 H GLU A 15 -0.973 -4.182 -8.081 1.00 33.02 H new ATOM 0 HA GLU A 15 -0.153 -4.907 -10.648 1.00 41.21 H new ATOM 0 HB2 GLU A 15 -2.013 -3.383 -10.203 1.00 20.20 H new ATOM 0 HB3 GLU A 15 -0.949 -2.238 -9.411 1.00 20.20 H new ATOM 0 HG2 GLU A 15 0.220 -1.829 -11.565 1.00 22.14 H new ATOM 0 HG3 GLU A 15 -0.837 -2.980 -12.359 1.00 22.14 H new ATOM 244 N ARG A 16 1.861 -2.678 -9.236 1.00 62.14 N ATOM 245 CA ARG A 16 3.198 -2.088 -9.331 1.00 42.11 C ATOM 246 C ARG A 16 4.301 -3.153 -9.198 1.00 0.11 C ATOM 247 O ARG A 16 5.398 -2.988 -9.735 1.00 12.34 O ATOM 248 CB ARG A 16 3.373 -0.981 -8.284 1.00 43.41 C ATOM 249 CG ARG A 16 2.422 0.205 -8.472 1.00 42.03 C ATOM 250 CD ARG A 16 2.499 0.780 -9.887 1.00 0.43 C ATOM 251 NE ARG A 16 1.684 1.983 -10.048 1.00 53.24 N ATOM 252 CZ ARG A 16 0.819 2.169 -11.010 1.00 13.20 C ATOM 253 NH1 ARG A 16 0.589 1.247 -11.891 1.00 75.31 N ATOM 254 NH2 ARG A 16 0.185 3.291 -11.091 1.00 13.05 N ATOM 0 H ARG A 16 1.309 -2.352 -8.442 1.00 62.14 H new ATOM 0 HA ARG A 16 3.296 -1.645 -10.322 1.00 42.11 H new ATOM 0 HB2 ARG A 16 3.218 -1.405 -7.292 1.00 43.41 H new ATOM 0 HB3 ARG A 16 4.401 -0.620 -8.320 1.00 43.41 H new ATOM 0 HG2 ARG A 16 1.400 -0.113 -8.265 1.00 42.03 H new ATOM 0 HG3 ARG A 16 2.666 0.984 -7.750 1.00 42.03 H new ATOM 0 HD2 ARG A 16 3.537 1.014 -10.125 1.00 0.43 H new ATOM 0 HD3 ARG A 16 2.171 0.025 -10.601 1.00 0.43 H new ATOM 0 HE ARG A 16 1.798 2.729 -9.362 1.00 53.24 H new ATOM 0 HH11 ARG A 16 1.087 0.358 -11.841 1.00 75.31 H new ATOM 0 HH12 ARG A 16 -0.090 1.410 -12.635 1.00 75.31 H new ATOM 0 HH21 ARG A 16 0.360 4.026 -10.406 1.00 13.05 H new ATOM 0 HH22 ARG A 16 -0.491 3.442 -11.840 1.00 13.05 H new ATOM 268 N GLN A 17 4.011 -4.250 -8.500 1.00 75.01 N ATOM 269 CA GLN A 17 4.967 -5.359 -8.402 1.00 2.43 C ATOM 270 C GLN A 17 4.934 -6.249 -9.652 1.00 32.24 C ATOM 271 O GLN A 17 5.926 -6.884 -9.990 1.00 74.41 O ATOM 272 CB GLN A 17 4.725 -6.185 -7.137 1.00 30.51 C ATOM 273 CG GLN A 17 5.036 -5.417 -5.858 1.00 21.10 C ATOM 274 CD GLN A 17 4.963 -6.268 -4.604 1.00 11.10 C ATOM 275 OE1 GLN A 17 4.621 -5.781 -3.538 1.00 41.11 O ATOM 276 NE2 GLN A 17 5.309 -7.540 -4.707 1.00 54.32 N ATOM 0 H GLN A 17 3.135 -4.397 -7.999 1.00 75.01 H new ATOM 0 HA GLN A 17 5.964 -4.923 -8.337 1.00 2.43 H new ATOM 0 HB2 GLN A 17 3.685 -6.511 -7.115 1.00 30.51 H new ATOM 0 HB3 GLN A 17 5.340 -7.084 -7.173 1.00 30.51 H new ATOM 0 HG2 GLN A 17 6.034 -4.986 -5.937 1.00 21.10 H new ATOM 0 HG3 GLN A 17 4.337 -4.586 -5.764 1.00 21.10 H new ATOM 0 HE21 GLN A 17 5.591 -7.920 -5.611 1.00 54.32 H new ATOM 0 HE22 GLN A 17 5.294 -8.141 -3.883 1.00 54.32 H new ATOM 285 N ASN A 18 3.798 -6.295 -10.345 1.00 53.42 N ATOM 286 CA ASN A 18 3.745 -6.957 -11.654 1.00 52.11 C ATOM 287 C ASN A 18 4.639 -6.206 -12.656 1.00 22.00 C ATOM 288 O ASN A 18 5.132 -6.781 -13.628 1.00 62.12 O ATOM 289 CB ASN A 18 2.303 -7.037 -12.176 1.00 14.32 C ATOM 290 CG ASN A 18 1.414 -7.910 -11.304 1.00 44.41 C ATOM 291 OD1 ASN A 18 1.873 -8.856 -10.672 1.00 3.41 O ATOM 292 ND2 ASN A 18 0.132 -7.603 -11.271 1.00 10.23 N ATOM 0 H ASN A 18 2.915 -5.891 -10.033 1.00 53.42 H new ATOM 0 HA ASN A 18 4.115 -7.976 -11.540 1.00 52.11 H new ATOM 0 HB2 ASN A 18 1.882 -6.033 -12.227 1.00 14.32 H new ATOM 0 HB3 ASN A 18 2.309 -7.432 -13.192 1.00 14.32 H new ATOM 0 HD21 ASN A 18 -0.511 -8.159 -10.708 1.00 10.23 H new ATOM 0 HD22 ASN A 18 -0.216 -6.809 -11.809 1.00 10.23 H new ATOM 299 N MET A 19 4.833 -4.912 -12.401 1.00 31.22 N ATOM 300 CA MET A 19 5.762 -4.093 -13.187 1.00 72.20 C ATOM 301 C MET A 19 7.226 -4.336 -12.767 1.00 5.34 C ATOM 302 O MET A 19 8.053 -4.756 -13.576 1.00 12.15 O ATOM 303 CB MET A 19 5.423 -2.603 -13.035 1.00 70.34 C ATOM 304 CG MET A 19 3.990 -2.252 -13.416 1.00 51.44 C ATOM 305 SD MET A 19 3.597 -2.672 -15.128 1.00 74.23 S ATOM 306 CE MET A 19 4.765 -1.649 -16.028 1.00 4.41 C ATOM 0 H MET A 19 4.358 -4.405 -11.654 1.00 31.22 H new ATOM 0 HA MET A 19 5.653 -4.386 -14.231 1.00 72.20 H new ATOM 0 HB2 MET A 19 5.597 -2.305 -12.001 1.00 70.34 H new ATOM 0 HB3 MET A 19 6.106 -2.021 -13.654 1.00 70.34 H new ATOM 0 HG2 MET A 19 3.304 -2.777 -12.751 1.00 51.44 H new ATOM 0 HG3 MET A 19 3.829 -1.185 -13.263 1.00 51.44 H new ATOM 0 HE1 MET A 19 4.460 -1.582 -17.072 1.00 4.41 H new ATOM 0 HE2 MET A 19 4.786 -0.651 -15.591 1.00 4.41 H new ATOM 0 HE3 MET A 19 5.759 -2.093 -15.968 1.00 4.41 H new ATOM 316 N ASP A 20 7.539 -4.065 -11.495 1.00 34.32 N ATOM 317 CA ASP A 20 8.914 -4.179 -10.982 1.00 50.13 C ATOM 318 C ASP A 20 9.198 -5.552 -10.332 1.00 31.03 C ATOM 319 O ASP A 20 10.146 -6.243 -10.714 1.00 53.42 O ATOM 320 CB ASP A 20 9.181 -3.063 -9.963 1.00 15.01 C ATOM 321 CG ASP A 20 9.025 -1.675 -10.560 1.00 54.22 C ATOM 322 OD1 ASP A 20 9.942 -1.229 -11.284 1.00 42.51 O ATOM 323 OD2 ASP A 20 7.996 -1.017 -10.301 1.00 12.13 O ATOM 0 H ASP A 20 6.858 -3.764 -10.798 1.00 34.32 H new ATOM 0 HA ASP A 20 9.583 -4.082 -11.837 1.00 50.13 H new ATOM 0 HB2 ASP A 20 8.495 -3.172 -9.123 1.00 15.01 H new ATOM 0 HB3 ASP A 20 10.190 -3.172 -9.567 1.00 15.01 H new ATOM 328 N ASP A 21 8.379 -5.921 -9.339 1.00 74.03 N ATOM 329 CA ASP A 21 8.557 -7.161 -8.554 1.00 73.10 C ATOM 330 C ASP A 21 9.810 -7.099 -7.662 1.00 3.15 C ATOM 331 O ASP A 21 9.702 -7.038 -6.436 1.00 22.34 O ATOM 332 CB ASP A 21 8.601 -8.400 -9.462 1.00 42.21 C ATOM 333 CG ASP A 21 8.686 -9.693 -8.666 1.00 40.51 C ATOM 334 OD1 ASP A 21 7.732 -10.005 -7.922 1.00 1.24 O ATOM 335 OD2 ASP A 21 9.701 -10.408 -8.784 1.00 72.14 O ATOM 0 H ASP A 21 7.570 -5.370 -9.052 1.00 74.03 H new ATOM 0 HA ASP A 21 7.688 -7.249 -7.902 1.00 73.10 H new ATOM 0 HB2 ASP A 21 7.710 -8.420 -10.090 1.00 42.21 H new ATOM 0 HB3 ASP A 21 9.460 -8.329 -10.129 1.00 42.21 H new ATOM 340 N GLY A 22 10.993 -7.118 -8.280 1.00 71.42 N ATOM 341 CA GLY A 22 12.239 -7.016 -7.523 1.00 75.31 C ATOM 342 C GLY A 22 12.335 -5.726 -6.712 1.00 1.32 C ATOM 343 O GLY A 22 12.884 -5.711 -5.605 1.00 63.11 O ATOM 0 H GLY A 22 11.113 -7.202 -9.289 1.00 71.42 H new ATOM 0 HA2 GLY A 22 12.321 -7.870 -6.850 1.00 75.31 H new ATOM 0 HA3 GLY A 22 13.082 -7.071 -8.211 1.00 75.31 H new ATOM 347 N ALA A 23 11.799 -4.640 -7.261 1.00 31.31 N ATOM 348 CA ALA A 23 11.770 -3.348 -6.570 1.00 0.44 C ATOM 349 C ALA A 23 10.419 -3.129 -5.861 1.00 60.40 C ATOM 350 O ALA A 23 9.358 -3.281 -6.471 1.00 64.23 O ATOM 351 CB ALA A 23 12.041 -2.222 -7.559 1.00 74.44 C ATOM 0 H ALA A 23 11.375 -4.626 -8.189 1.00 31.31 H new ATOM 0 HA ALA A 23 12.551 -3.348 -5.810 1.00 0.44 H new ATOM 0 HB1 ALA A 23 12.018 -1.266 -7.037 1.00 74.44 H new ATOM 0 HB2 ALA A 23 13.022 -2.364 -8.012 1.00 74.44 H new ATOM 0 HB3 ALA A 23 11.278 -2.229 -8.337 1.00 74.44 H new ATOM 357 N PRO A 24 10.437 -2.765 -4.561 1.00 23.40 N ATOM 358 CA PRO A 24 9.203 -2.561 -3.780 1.00 72.23 C ATOM 359 C PRO A 24 8.390 -1.336 -4.237 1.00 61.44 C ATOM 360 O PRO A 24 8.896 -0.464 -4.952 1.00 22.13 O ATOM 361 CB PRO A 24 9.723 -2.364 -2.348 1.00 44.54 C ATOM 362 CG PRO A 24 11.117 -1.855 -2.515 1.00 62.50 C ATOM 363 CD PRO A 24 11.651 -2.519 -3.754 1.00 33.55 C ATOM 0 HA PRO A 24 8.514 -3.398 -3.893 1.00 72.23 H new ATOM 0 HB2 PRO A 24 9.106 -1.654 -1.797 1.00 44.54 H new ATOM 0 HB3 PRO A 24 9.708 -3.300 -1.789 1.00 44.54 H new ATOM 0 HG2 PRO A 24 11.127 -0.770 -2.618 1.00 62.50 H new ATOM 0 HG3 PRO A 24 11.729 -2.099 -1.646 1.00 62.50 H new ATOM 0 HD2 PRO A 24 12.360 -1.879 -4.279 1.00 33.55 H new ATOM 0 HD3 PRO A 24 12.173 -3.447 -3.520 1.00 33.55 H new ATOM 371 N VAL A 25 7.129 -1.274 -3.814 1.00 51.04 N ATOM 372 CA VAL A 25 6.247 -0.155 -4.159 1.00 34.43 C ATOM 373 C VAL A 25 6.443 1.014 -3.181 1.00 31.41 C ATOM 374 O VAL A 25 6.703 0.810 -1.996 1.00 71.42 O ATOM 375 CB VAL A 25 4.760 -0.595 -4.156 1.00 10.30 C ATOM 376 CG1 VAL A 25 3.852 0.532 -4.644 1.00 53.40 C ATOM 377 CG2 VAL A 25 4.568 -1.855 -5.000 1.00 35.42 C ATOM 0 H VAL A 25 6.692 -1.987 -3.230 1.00 51.04 H new ATOM 0 HA VAL A 25 6.511 0.174 -5.164 1.00 34.43 H new ATOM 0 HB VAL A 25 4.479 -0.827 -3.129 1.00 10.30 H new ATOM 0 HG11 VAL A 25 2.815 0.195 -4.631 1.00 53.40 H new ATOM 0 HG12 VAL A 25 3.961 1.396 -3.989 1.00 53.40 H new ATOM 0 HG13 VAL A 25 4.131 0.810 -5.660 1.00 53.40 H new ATOM 0 HG21 VAL A 25 3.518 -2.147 -4.985 1.00 35.42 H new ATOM 0 HG22 VAL A 25 4.874 -1.655 -6.027 1.00 35.42 H new ATOM 0 HG23 VAL A 25 5.175 -2.663 -4.591 1.00 35.42 H new ATOM 387 N LYS A 26 6.318 2.240 -3.680 1.00 41.25 N ATOM 388 CA LYS A 26 6.558 3.430 -2.862 1.00 41.13 C ATOM 389 C LYS A 26 5.264 3.889 -2.175 1.00 2.11 C ATOM 390 O LYS A 26 4.183 3.839 -2.769 1.00 52.13 O ATOM 391 CB LYS A 26 7.122 4.585 -3.712 1.00 52.22 C ATOM 392 CG LYS A 26 8.269 4.202 -4.656 1.00 22.22 C ATOM 393 CD LYS A 26 7.760 3.552 -5.944 1.00 54.51 C ATOM 394 CE LYS A 26 8.840 3.461 -7.017 1.00 23.30 C ATOM 395 NZ LYS A 26 8.294 2.942 -8.298 1.00 41.11 N ATOM 0 H LYS A 26 6.053 2.438 -4.645 1.00 41.25 H new ATOM 0 HA LYS A 26 7.292 3.160 -2.103 1.00 41.13 H new ATOM 0 HB2 LYS A 26 6.311 5.008 -4.305 1.00 52.22 H new ATOM 0 HB3 LYS A 26 7.471 5.371 -3.042 1.00 52.22 H new ATOM 0 HG2 LYS A 26 8.847 5.092 -4.903 1.00 22.22 H new ATOM 0 HG3 LYS A 26 8.944 3.515 -4.146 1.00 22.22 H new ATOM 0 HD2 LYS A 26 7.389 2.552 -5.721 1.00 54.51 H new ATOM 0 HD3 LYS A 26 6.917 4.126 -6.329 1.00 54.51 H new ATOM 0 HE2 LYS A 26 9.277 4.446 -7.179 1.00 23.30 H new ATOM 0 HE3 LYS A 26 9.643 2.809 -6.672 1.00 23.30 H new ATOM 0 HZ1 LYS A 26 9.055 2.893 -9.005 1.00 41.11 H new ATOM 0 HZ2 LYS A 26 7.899 1.992 -8.148 1.00 41.11 H new ATOM 0 HZ3 LYS A 26 7.545 3.578 -8.639 1.00 41.11 H new ATOM 409 N THR A 27 5.378 4.334 -0.924 1.00 52.41 N ATOM 410 CA THR A 27 4.224 4.863 -0.177 1.00 0.03 C ATOM 411 C THR A 27 3.478 5.955 -0.970 1.00 15.05 C ATOM 412 O THR A 27 2.249 6.019 -0.953 1.00 4.20 O ATOM 413 CB THR A 27 4.651 5.424 1.209 1.00 35.33 C ATOM 414 OG1 THR A 27 5.136 4.361 2.043 1.00 51.12 O ATOM 415 CG2 THR A 27 3.492 6.123 1.916 1.00 60.35 C ATOM 0 H THR A 27 6.254 4.341 -0.402 1.00 52.41 H new ATOM 0 HA THR A 27 3.545 4.024 -0.023 1.00 0.03 H new ATOM 0 HB THR A 27 5.441 6.155 1.036 1.00 35.33 H new ATOM 0 HG1 THR A 27 4.832 3.500 1.686 1.00 51.12 H new ATOM 0 HG21 THR A 27 3.829 6.501 2.881 1.00 60.35 H new ATOM 0 HG22 THR A 27 3.140 6.953 1.304 1.00 60.35 H new ATOM 0 HG23 THR A 27 2.678 5.414 2.069 1.00 60.35 H new ATOM 423 N ARG A 28 4.229 6.802 -1.681 1.00 73.14 N ATOM 424 CA ARG A 28 3.628 7.867 -2.497 1.00 65.22 C ATOM 425 C ARG A 28 2.761 7.290 -3.630 1.00 65.25 C ATOM 426 O ARG A 28 1.630 7.729 -3.831 1.00 41.14 O ATOM 427 CB ARG A 28 4.714 8.794 -3.076 1.00 71.23 C ATOM 428 CG ARG A 28 5.230 9.848 -2.093 1.00 73.35 C ATOM 429 CD ARG A 28 5.928 9.228 -0.888 1.00 71.21 C ATOM 430 NE ARG A 28 6.379 10.242 0.063 1.00 40.25 N ATOM 431 CZ ARG A 28 7.531 10.219 0.673 1.00 60.21 C ATOM 432 NH1 ARG A 28 8.401 9.294 0.412 1.00 70.53 N ATOM 433 NH2 ARG A 28 7.816 11.143 1.528 1.00 23.33 N ATOM 0 H ARG A 28 5.248 6.773 -1.710 1.00 73.14 H new ATOM 0 HA ARG A 28 2.981 8.452 -1.843 1.00 65.22 H new ATOM 0 HB2 ARG A 28 5.553 8.185 -3.412 1.00 71.23 H new ATOM 0 HB3 ARG A 28 4.314 9.299 -3.955 1.00 71.23 H new ATOM 0 HG2 ARG A 28 5.923 10.513 -2.608 1.00 73.35 H new ATOM 0 HG3 ARG A 28 4.396 10.461 -1.751 1.00 73.35 H new ATOM 0 HD2 ARG A 28 5.246 8.540 -0.388 1.00 71.21 H new ATOM 0 HD3 ARG A 28 6.783 8.642 -1.226 1.00 71.21 H new ATOM 0 HE ARG A 28 5.750 11.020 0.263 1.00 40.25 H new ATOM 0 HH11 ARG A 28 8.188 8.573 -0.277 1.00 70.53 H new ATOM 0 HH12 ARG A 28 9.299 9.287 0.896 1.00 70.53 H new ATOM 0 HH21 ARG A 28 7.142 11.884 1.722 1.00 23.33 H new ATOM 0 HH22 ARG A 28 8.715 11.132 2.010 1.00 23.33 H new ATOM 447 N ASP A 29 3.292 6.307 -4.362 1.00 52.33 N ATOM 448 CA ASP A 29 2.535 5.635 -5.430 1.00 44.14 C ATOM 449 C ASP A 29 1.177 5.131 -4.916 1.00 4.21 C ATOM 450 O ASP A 29 0.129 5.427 -5.495 1.00 54.22 O ATOM 451 CB ASP A 29 3.343 4.455 -5.992 1.00 63.13 C ATOM 452 CG ASP A 29 4.603 4.893 -6.717 1.00 12.42 C ATOM 453 OD1 ASP A 29 5.309 5.789 -6.207 1.00 52.13 O ATOM 454 OD2 ASP A 29 4.894 4.346 -7.798 1.00 70.34 O ATOM 0 H ASP A 29 4.242 5.957 -4.237 1.00 52.33 H new ATOM 0 HA ASP A 29 2.356 6.363 -6.221 1.00 44.14 H new ATOM 0 HB2 ASP A 29 3.614 3.785 -5.176 1.00 63.13 H new ATOM 0 HB3 ASP A 29 2.715 3.885 -6.677 1.00 63.13 H new ATOM 459 N ILE A 30 1.217 4.376 -3.820 1.00 14.43 N ATOM 460 CA ILE A 30 0.012 3.809 -3.208 1.00 63.33 C ATOM 461 C ILE A 30 -0.996 4.905 -2.810 1.00 74.13 C ATOM 462 O ILE A 30 -2.161 4.867 -3.210 1.00 3.42 O ATOM 463 CB ILE A 30 0.370 2.972 -1.953 1.00 65.12 C ATOM 464 CG1 ILE A 30 1.423 1.906 -2.299 1.00 14.43 C ATOM 465 CG2 ILE A 30 -0.883 2.324 -1.365 1.00 61.13 C ATOM 466 CD1 ILE A 30 1.914 1.113 -1.102 1.00 31.42 C ATOM 0 H ILE A 30 2.080 4.139 -3.331 1.00 14.43 H new ATOM 0 HA ILE A 30 -0.448 3.165 -3.958 1.00 63.33 H new ATOM 0 HB ILE A 30 0.793 3.639 -1.202 1.00 65.12 H new ATOM 0 HG12 ILE A 30 1.001 1.217 -3.030 1.00 14.43 H new ATOM 0 HG13 ILE A 30 2.275 2.392 -2.774 1.00 14.43 H new ATOM 0 HG21 ILE A 30 -0.612 1.741 -0.485 1.00 61.13 H new ATOM 0 HG22 ILE A 30 -1.595 3.099 -1.081 1.00 61.13 H new ATOM 0 HG23 ILE A 30 -1.337 1.669 -2.109 1.00 61.13 H new ATOM 0 HD11 ILE A 30 2.654 0.382 -1.428 1.00 31.42 H new ATOM 0 HD12 ILE A 30 2.368 1.790 -0.378 1.00 31.42 H new ATOM 0 HD13 ILE A 30 1.074 0.596 -0.638 1.00 31.42 H new ATOM 478 N ALA A 31 -0.535 5.882 -2.032 1.00 23.02 N ATOM 479 CA ALA A 31 -1.395 6.972 -1.551 1.00 71.45 C ATOM 480 C ALA A 31 -1.989 7.793 -2.707 1.00 64.42 C ATOM 481 O ALA A 31 -3.183 8.102 -2.717 1.00 62.11 O ATOM 482 CB ALA A 31 -0.609 7.878 -0.613 1.00 72.12 C ATOM 0 H ALA A 31 0.433 5.945 -1.718 1.00 23.02 H new ATOM 0 HA ALA A 31 -2.228 6.521 -1.011 1.00 71.45 H new ATOM 0 HB1 ALA A 31 -1.253 8.684 -0.261 1.00 72.12 H new ATOM 0 HB2 ALA A 31 -0.253 7.299 0.239 1.00 72.12 H new ATOM 0 HB3 ALA A 31 0.243 8.301 -1.145 1.00 72.12 H new ATOM 488 N ASP A 32 -1.145 8.136 -3.674 1.00 52.15 N ATOM 489 CA ASP A 32 -1.556 8.929 -4.836 1.00 11.44 C ATOM 490 C ASP A 32 -2.589 8.176 -5.701 1.00 23.04 C ATOM 491 O ASP A 32 -3.552 8.767 -6.190 1.00 70.20 O ATOM 492 CB ASP A 32 -0.320 9.295 -5.665 1.00 34.35 C ATOM 493 CG ASP A 32 -0.652 10.151 -6.870 1.00 5.14 C ATOM 494 OD1 ASP A 32 -0.810 11.380 -6.710 1.00 42.32 O ATOM 495 OD2 ASP A 32 -0.763 9.598 -7.981 1.00 62.34 O ATOM 0 H ASP A 32 -0.159 7.875 -3.678 1.00 52.15 H new ATOM 0 HA ASP A 32 -2.037 9.840 -4.480 1.00 11.44 H new ATOM 0 HB2 ASP A 32 0.391 9.826 -5.033 1.00 34.35 H new ATOM 0 HB3 ASP A 32 0.171 8.381 -5.999 1.00 34.35 H new ATOM 500 N ALA A 33 -2.387 6.870 -5.881 1.00 14.45 N ATOM 501 CA ALA A 33 -3.317 6.049 -6.671 1.00 11.34 C ATOM 502 C ALA A 33 -4.641 5.828 -5.923 1.00 32.52 C ATOM 503 O ALA A 33 -5.717 5.832 -6.526 1.00 1.25 O ATOM 504 CB ALA A 33 -2.675 4.710 -7.023 1.00 33.40 C ATOM 0 H ALA A 33 -1.594 6.357 -5.495 1.00 14.45 H new ATOM 0 HA ALA A 33 -3.539 6.587 -7.593 1.00 11.34 H new ATOM 0 HB1 ALA A 33 -3.375 4.113 -7.608 1.00 33.40 H new ATOM 0 HB2 ALA A 33 -1.770 4.882 -7.606 1.00 33.40 H new ATOM 0 HB3 ALA A 33 -2.420 4.177 -6.107 1.00 33.40 H new ATOM 510 N ALA A 34 -4.551 5.640 -4.607 1.00 41.32 N ATOM 511 CA ALA A 34 -5.735 5.455 -3.761 1.00 42.01 C ATOM 512 C ALA A 34 -6.538 6.758 -3.616 1.00 62.54 C ATOM 513 O ALA A 34 -7.769 6.736 -3.544 1.00 44.23 O ATOM 514 CB ALA A 34 -5.322 4.934 -2.387 1.00 30.01 C ATOM 0 H ALA A 34 -3.667 5.611 -4.099 1.00 41.32 H new ATOM 0 HA ALA A 34 -6.379 4.721 -4.246 1.00 42.01 H new ATOM 0 HB1 ALA A 34 -6.208 4.800 -1.767 1.00 30.01 H new ATOM 0 HB2 ALA A 34 -4.810 3.978 -2.499 1.00 30.01 H new ATOM 0 HB3 ALA A 34 -4.652 5.651 -1.912 1.00 30.01 H new ATOM 520 N GLY A 35 -5.833 7.890 -3.572 1.00 62.32 N ATOM 521 CA GLY A 35 -6.487 9.189 -3.431 1.00 61.14 C ATOM 522 C GLY A 35 -6.740 9.590 -1.977 1.00 65.22 C ATOM 523 O GLY A 35 -7.616 10.413 -1.696 1.00 24.12 O ATOM 0 H GLY A 35 -4.816 7.932 -3.632 1.00 62.32 H new ATOM 0 HA2 GLY A 35 -5.870 9.951 -3.908 1.00 61.14 H new ATOM 0 HA3 GLY A 35 -7.437 9.168 -3.965 1.00 61.14 H new ATOM 527 N LEU A 36 -5.966 9.022 -1.053 1.00 15.23 N ATOM 528 CA LEU A 36 -6.132 9.302 0.381 1.00 21.33 C ATOM 529 C LEU A 36 -4.924 10.057 0.956 1.00 43.15 C ATOM 530 O LEU A 36 -3.903 10.224 0.286 1.00 54.31 O ATOM 531 CB LEU A 36 -6.330 7.989 1.158 1.00 72.00 C ATOM 532 CG LEU A 36 -7.577 7.168 0.785 1.00 21.15 C ATOM 533 CD1 LEU A 36 -7.662 5.913 1.650 1.00 53.51 C ATOM 534 CD2 LEU A 36 -8.844 8.008 0.927 1.00 1.05 C ATOM 0 H LEU A 36 -5.216 8.364 -1.267 1.00 15.23 H new ATOM 0 HA LEU A 36 -7.013 9.934 0.491 1.00 21.33 H new ATOM 0 HB2 LEU A 36 -5.449 7.364 1.008 1.00 72.00 H new ATOM 0 HB3 LEU A 36 -6.377 8.223 2.222 1.00 72.00 H new ATOM 0 HG LEU A 36 -7.490 6.865 -0.259 1.00 21.15 H new ATOM 0 HD11 LEU A 36 -8.549 5.341 1.376 1.00 53.51 H new ATOM 0 HD12 LEU A 36 -6.773 5.302 1.493 1.00 53.51 H new ATOM 0 HD13 LEU A 36 -7.725 6.198 2.700 1.00 53.51 H new ATOM 0 HD21 LEU A 36 -9.712 7.406 0.658 1.00 1.05 H new ATOM 0 HD22 LEU A 36 -8.943 8.346 1.959 1.00 1.05 H new ATOM 0 HD23 LEU A 36 -8.783 8.873 0.266 1.00 1.05 H new ATOM 546 N SER A 37 -5.050 10.508 2.202 1.00 64.03 N ATOM 547 CA SER A 37 -3.952 11.201 2.895 1.00 22.14 C ATOM 548 C SER A 37 -2.822 10.227 3.271 1.00 71.02 C ATOM 549 O SER A 37 -3.077 9.079 3.642 1.00 53.40 O ATOM 550 CB SER A 37 -4.477 11.896 4.159 1.00 63.32 C ATOM 551 OG SER A 37 -5.481 12.847 3.844 1.00 40.14 O ATOM 0 H SER A 37 -5.900 10.409 2.758 1.00 64.03 H new ATOM 0 HA SER A 37 -3.547 11.947 2.211 1.00 22.14 H new ATOM 0 HB2 SER A 37 -4.881 11.151 4.845 1.00 63.32 H new ATOM 0 HB3 SER A 37 -3.653 12.390 4.674 1.00 63.32 H new ATOM 0 HG SER A 37 -5.798 13.273 4.668 1.00 40.14 H new ATOM 557 N ILE A 38 -1.576 10.707 3.202 1.00 51.43 N ATOM 558 CA ILE A 38 -0.388 9.869 3.424 1.00 23.40 C ATOM 559 C ILE A 38 -0.477 9.061 4.734 1.00 13.24 C ATOM 560 O ILE A 38 -0.407 7.829 4.718 1.00 63.31 O ATOM 561 CB ILE A 38 0.906 10.727 3.445 1.00 33.11 C ATOM 562 CG1 ILE A 38 1.059 11.517 2.130 1.00 33.43 C ATOM 563 CG2 ILE A 38 2.139 9.855 3.695 1.00 50.25 C ATOM 564 CD1 ILE A 38 1.205 10.651 0.893 1.00 1.32 C ATOM 0 H ILE A 38 -1.361 11.682 2.992 1.00 51.43 H new ATOM 0 HA ILE A 38 -0.350 9.168 2.590 1.00 23.40 H new ATOM 0 HB ILE A 38 0.823 11.439 4.266 1.00 33.11 H new ATOM 0 HG12 ILE A 38 0.191 12.164 2.006 1.00 33.43 H new ATOM 0 HG13 ILE A 38 1.931 12.166 2.209 1.00 33.43 H new ATOM 0 HG21 ILE A 38 3.031 10.481 3.705 1.00 50.25 H new ATOM 0 HG22 ILE A 38 2.039 9.350 4.656 1.00 50.25 H new ATOM 0 HG23 ILE A 38 2.226 9.112 2.902 1.00 50.25 H new ATOM 0 HD11 ILE A 38 1.307 11.287 0.014 1.00 1.32 H new ATOM 0 HD12 ILE A 38 2.090 10.023 0.991 1.00 1.32 H new ATOM 0 HD13 ILE A 38 0.323 10.020 0.784 1.00 1.32 H new ATOM 576 N TYR A 39 -0.631 9.759 5.861 1.00 51.51 N ATOM 577 CA TYR A 39 -0.717 9.106 7.177 1.00 62.20 C ATOM 578 C TYR A 39 -1.816 8.024 7.219 1.00 12.40 C ATOM 579 O TYR A 39 -1.615 6.949 7.782 1.00 2.13 O ATOM 580 CB TYR A 39 -0.944 10.150 8.289 1.00 2.45 C ATOM 581 CG TYR A 39 -2.175 11.027 8.098 1.00 31.21 C ATOM 582 CD1 TYR A 39 -3.413 10.654 8.616 1.00 32.41 C ATOM 583 CD2 TYR A 39 -2.092 12.235 7.413 1.00 11.41 C ATOM 584 CE1 TYR A 39 -4.527 11.454 8.450 1.00 24.23 C ATOM 585 CE2 TYR A 39 -3.202 13.039 7.245 1.00 11.32 C ATOM 586 CZ TYR A 39 -4.417 12.646 7.767 1.00 62.12 C ATOM 587 OH TYR A 39 -5.525 13.444 7.602 1.00 35.11 O ATOM 0 H TYR A 39 -0.699 10.776 5.893 1.00 51.51 H new ATOM 0 HA TYR A 39 0.236 8.607 7.351 1.00 62.20 H new ATOM 0 HB2 TYR A 39 -1.029 9.631 9.244 1.00 2.45 H new ATOM 0 HB3 TYR A 39 -0.064 10.791 8.352 1.00 2.45 H new ATOM 0 HD1 TYR A 39 -3.504 9.723 9.157 1.00 32.41 H new ATOM 0 HD2 TYR A 39 -1.143 12.550 7.005 1.00 11.41 H new ATOM 0 HE1 TYR A 39 -5.480 11.147 8.854 1.00 24.23 H new ATOM 0 HE2 TYR A 39 -3.119 13.972 6.707 1.00 11.32 H new ATOM 0 HH TYR A 39 -5.277 14.248 7.100 1.00 35.11 H new ATOM 597 N GLN A 40 -2.965 8.310 6.604 1.00 2.42 N ATOM 598 CA GLN A 40 -4.095 7.370 6.586 1.00 65.14 C ATOM 599 C GLN A 40 -3.742 6.099 5.798 1.00 3.01 C ATOM 600 O GLN A 40 -3.978 4.975 6.257 1.00 30.34 O ATOM 601 CB GLN A 40 -5.332 8.046 5.974 1.00 15.22 C ATOM 602 CG GLN A 40 -6.598 7.191 6.013 1.00 55.53 C ATOM 603 CD GLN A 40 -7.037 6.840 7.428 1.00 0.04 C ATOM 604 OE1 GLN A 40 -6.787 7.578 8.373 1.00 14.35 O ATOM 605 NE2 GLN A 40 -7.717 5.720 7.581 1.00 1.53 N ATOM 0 H GLN A 40 -3.141 9.185 6.110 1.00 2.42 H new ATOM 0 HA GLN A 40 -4.316 7.082 7.614 1.00 65.14 H new ATOM 0 HB2 GLN A 40 -5.521 8.980 6.504 1.00 15.22 H new ATOM 0 HB3 GLN A 40 -5.115 8.306 4.938 1.00 15.22 H new ATOM 0 HG2 GLN A 40 -7.405 7.724 5.510 1.00 55.53 H new ATOM 0 HG3 GLN A 40 -6.426 6.272 5.454 1.00 55.53 H new ATOM 0 HE21 GLN A 40 -7.910 5.126 6.774 1.00 1.53 H new ATOM 0 HE22 GLN A 40 -8.050 5.448 8.506 1.00 1.53 H new ATOM 614 N VAL A 41 -3.167 6.285 4.611 1.00 32.40 N ATOM 615 CA VAL A 41 -2.728 5.160 3.782 1.00 72.13 C ATOM 616 C VAL A 41 -1.704 4.294 4.527 1.00 72.50 C ATOM 617 O VAL A 41 -1.796 3.066 4.521 1.00 20.22 O ATOM 618 CB VAL A 41 -2.118 5.643 2.440 1.00 61.23 C ATOM 619 CG1 VAL A 41 -1.666 4.462 1.579 1.00 51.44 C ATOM 620 CG2 VAL A 41 -3.121 6.511 1.685 1.00 40.22 C ATOM 0 H VAL A 41 -2.994 7.203 4.201 1.00 32.40 H new ATOM 0 HA VAL A 41 -3.613 4.561 3.565 1.00 72.13 H new ATOM 0 HB VAL A 41 -1.237 6.244 2.665 1.00 61.23 H new ATOM 0 HG11 VAL A 41 -1.243 4.833 0.645 1.00 51.44 H new ATOM 0 HG12 VAL A 41 -0.911 3.888 2.116 1.00 51.44 H new ATOM 0 HG13 VAL A 41 -2.521 3.822 1.361 1.00 51.44 H new ATOM 0 HG21 VAL A 41 -2.680 6.843 0.745 1.00 40.22 H new ATOM 0 HG22 VAL A 41 -4.021 5.932 1.479 1.00 40.22 H new ATOM 0 HG23 VAL A 41 -3.380 7.379 2.291 1.00 40.22 H new ATOM 630 N ARG A 42 -0.742 4.941 5.188 1.00 22.15 N ATOM 631 CA ARG A 42 0.275 4.225 5.968 1.00 34.41 C ATOM 632 C ARG A 42 -0.359 3.355 7.065 1.00 64.05 C ATOM 633 O ARG A 42 0.154 2.285 7.389 1.00 13.34 O ATOM 634 CB ARG A 42 1.282 5.198 6.595 1.00 32.14 C ATOM 635 CG ARG A 42 2.149 5.937 5.577 1.00 51.35 C ATOM 636 CD ARG A 42 3.333 6.625 6.250 1.00 51.44 C ATOM 637 NE ARG A 42 4.173 5.667 6.970 1.00 2.23 N ATOM 638 CZ ARG A 42 5.335 5.939 7.494 1.00 24.20 C ATOM 639 NH1 ARG A 42 5.833 7.138 7.432 1.00 23.44 N ATOM 640 NH2 ARG A 42 5.990 5.001 8.091 1.00 1.13 N ATOM 0 H ARG A 42 -0.644 5.956 5.200 1.00 22.15 H new ATOM 0 HA ARG A 42 0.803 3.572 5.273 1.00 34.41 H new ATOM 0 HB2 ARG A 42 0.740 5.930 7.194 1.00 32.14 H new ATOM 0 HB3 ARG A 42 1.930 4.646 7.276 1.00 32.14 H new ATOM 0 HG2 ARG A 42 2.513 5.234 4.828 1.00 51.35 H new ATOM 0 HG3 ARG A 42 1.546 6.678 5.053 1.00 51.35 H new ATOM 0 HD2 ARG A 42 3.930 7.141 5.498 1.00 51.44 H new ATOM 0 HD3 ARG A 42 2.968 7.383 6.943 1.00 51.44 H new ATOM 0 HE ARG A 42 3.823 4.714 7.069 1.00 2.23 H new ATOM 0 HH11 ARG A 42 5.313 7.883 6.968 1.00 23.44 H new ATOM 0 HH12 ARG A 42 6.744 7.334 7.847 1.00 23.44 H new ATOM 0 HH21 ARG A 42 5.597 4.061 8.148 1.00 1.13 H new ATOM 0 HH22 ARG A 42 6.901 5.199 8.506 1.00 1.13 H new ATOM 654 N LEU A 43 -1.475 3.819 7.631 1.00 64.32 N ATOM 655 CA LEU A 43 -2.217 3.025 8.615 1.00 63.25 C ATOM 656 C LEU A 43 -2.679 1.703 7.988 1.00 50.01 C ATOM 657 O LEU A 43 -2.402 0.628 8.518 1.00 33.03 O ATOM 658 CB LEU A 43 -3.425 3.808 9.153 1.00 32.34 C ATOM 659 CG LEU A 43 -3.090 5.109 9.907 1.00 13.31 C ATOM 660 CD1 LEU A 43 -4.365 5.817 10.365 1.00 2.31 C ATOM 661 CD2 LEU A 43 -2.172 4.824 11.097 1.00 65.23 C ATOM 0 H LEU A 43 -1.883 4.732 7.428 1.00 64.32 H new ATOM 0 HA LEU A 43 -1.552 2.808 9.451 1.00 63.25 H new ATOM 0 HB2 LEU A 43 -4.080 4.052 8.316 1.00 32.34 H new ATOM 0 HB3 LEU A 43 -3.990 3.157 9.820 1.00 32.34 H new ATOM 0 HG LEU A 43 -2.563 5.772 9.220 1.00 13.31 H new ATOM 0 HD11 LEU A 43 -4.102 6.733 10.895 1.00 2.31 H new ATOM 0 HD12 LEU A 43 -4.977 6.063 9.497 1.00 2.31 H new ATOM 0 HD13 LEU A 43 -4.926 5.161 11.030 1.00 2.31 H new ATOM 0 HD21 LEU A 43 -1.948 5.756 11.615 1.00 65.23 H new ATOM 0 HD22 LEU A 43 -2.668 4.138 11.783 1.00 65.23 H new ATOM 0 HD23 LEU A 43 -1.245 4.375 10.742 1.00 65.23 H new ATOM 673 N TYR A 44 -3.356 1.791 6.840 1.00 22.34 N ATOM 674 CA TYR A 44 -3.788 0.588 6.106 1.00 41.53 C ATOM 675 C TYR A 44 -2.592 -0.320 5.770 1.00 13.35 C ATOM 676 O TYR A 44 -2.640 -1.534 5.967 1.00 31.05 O ATOM 677 CB TYR A 44 -4.513 0.966 4.806 1.00 12.00 C ATOM 678 CG TYR A 44 -5.844 1.666 5.006 1.00 74.14 C ATOM 679 CD1 TYR A 44 -6.995 0.943 5.301 1.00 42.15 C ATOM 680 CD2 TYR A 44 -5.949 3.048 4.892 1.00 54.02 C ATOM 681 CE1 TYR A 44 -8.209 1.576 5.478 1.00 2.12 C ATOM 682 CE2 TYR A 44 -7.159 3.685 5.068 1.00 23.25 C ATOM 683 CZ TYR A 44 -8.286 2.947 5.361 1.00 75.11 C ATOM 684 OH TYR A 44 -9.492 3.585 5.538 1.00 63.41 O ATOM 0 H TYR A 44 -3.617 2.672 6.398 1.00 22.34 H new ATOM 0 HA TYR A 44 -4.475 0.046 6.757 1.00 41.53 H new ATOM 0 HB2 TYR A 44 -3.862 1.612 4.217 1.00 12.00 H new ATOM 0 HB3 TYR A 44 -4.677 0.061 4.221 1.00 12.00 H new ATOM 0 HD1 TYR A 44 -6.938 -0.132 5.393 1.00 42.15 H new ATOM 0 HD2 TYR A 44 -5.069 3.631 4.662 1.00 54.02 H new ATOM 0 HE1 TYR A 44 -9.093 1.000 5.707 1.00 2.12 H new ATOM 0 HE2 TYR A 44 -7.224 4.759 4.977 1.00 23.25 H new ATOM 0 HH TYR A 44 -9.371 4.551 5.422 1.00 63.41 H new ATOM 694 N LEU A 45 -1.517 0.288 5.270 1.00 32.24 N ATOM 695 CA LEU A 45 -0.313 -0.448 4.866 1.00 2.54 C ATOM 696 C LEU A 45 0.307 -1.226 6.042 1.00 13.32 C ATOM 697 O LEU A 45 0.652 -2.406 5.908 1.00 42.14 O ATOM 698 CB LEU A 45 0.714 0.530 4.280 1.00 72.34 C ATOM 699 CG LEU A 45 0.252 1.284 3.023 1.00 73.43 C ATOM 700 CD1 LEU A 45 1.294 2.310 2.587 1.00 62.22 C ATOM 701 CD2 LEU A 45 -0.052 0.308 1.890 1.00 70.31 C ATOM 0 H LEU A 45 -1.453 1.297 5.133 1.00 32.24 H new ATOM 0 HA LEU A 45 -0.603 -1.178 4.110 1.00 2.54 H new ATOM 0 HB2 LEU A 45 0.977 1.259 5.046 1.00 72.34 H new ATOM 0 HB3 LEU A 45 1.623 -0.022 4.040 1.00 72.34 H new ATOM 0 HG LEU A 45 -0.665 1.819 3.269 1.00 73.43 H new ATOM 0 HD11 LEU A 45 0.942 2.829 1.696 1.00 62.22 H new ATOM 0 HD12 LEU A 45 1.452 3.031 3.389 1.00 62.22 H new ATOM 0 HD13 LEU A 45 2.233 1.803 2.365 1.00 62.22 H new ATOM 0 HD21 LEU A 45 -0.377 0.862 1.010 1.00 70.31 H new ATOM 0 HD22 LEU A 45 0.846 -0.261 1.649 1.00 70.31 H new ATOM 0 HD23 LEU A 45 -0.842 -0.376 2.201 1.00 70.31 H new ATOM 713 N GLU A 46 0.445 -0.567 7.193 1.00 73.41 N ATOM 714 CA GLU A 46 1.013 -1.211 8.382 1.00 30.53 C ATOM 715 C GLU A 46 0.085 -2.315 8.918 1.00 60.54 C ATOM 716 O GLU A 46 0.554 -3.362 9.371 1.00 24.13 O ATOM 717 CB GLU A 46 1.307 -0.173 9.479 1.00 34.45 C ATOM 718 CG GLU A 46 2.024 -0.755 10.697 1.00 63.44 C ATOM 719 CD GLU A 46 2.464 0.307 11.693 1.00 34.32 C ATOM 720 OE1 GLU A 46 1.638 0.720 12.533 1.00 4.25 O ATOM 721 OE2 GLU A 46 3.643 0.730 11.644 1.00 35.45 O ATOM 0 H GLU A 46 0.174 0.407 7.329 1.00 73.41 H new ATOM 0 HA GLU A 46 1.953 -1.677 8.087 1.00 30.53 H new ATOM 0 HB2 GLU A 46 1.916 0.626 9.057 1.00 34.45 H new ATOM 0 HB3 GLU A 46 0.369 0.278 9.802 1.00 34.45 H new ATOM 0 HG2 GLU A 46 1.362 -1.462 11.197 1.00 63.44 H new ATOM 0 HG3 GLU A 46 2.897 -1.316 10.364 1.00 63.44 H new ATOM 728 N GLN A 47 -1.229 -2.087 8.852 1.00 62.43 N ATOM 729 CA GLN A 47 -2.208 -3.121 9.215 1.00 43.24 C ATOM 730 C GLN A 47 -2.037 -4.365 8.325 1.00 24.21 C ATOM 731 O GLN A 47 -2.025 -5.496 8.810 1.00 22.32 O ATOM 732 CB GLN A 47 -3.644 -2.587 9.094 1.00 62.10 C ATOM 733 CG GLN A 47 -3.963 -1.440 10.051 1.00 15.22 C ATOM 734 CD GLN A 47 -5.399 -0.947 9.934 1.00 53.31 C ATOM 735 OE1 GLN A 47 -6.017 -1.029 8.878 1.00 24.33 O ATOM 736 NE2 GLN A 47 -5.935 -0.417 11.015 1.00 63.35 N ATOM 0 H GLN A 47 -1.640 -1.203 8.553 1.00 62.43 H new ATOM 0 HA GLN A 47 -2.028 -3.400 10.253 1.00 43.24 H new ATOM 0 HB2 GLN A 47 -3.810 -2.250 8.071 1.00 62.10 H new ATOM 0 HB3 GLN A 47 -4.341 -3.404 9.278 1.00 62.10 H new ATOM 0 HG2 GLN A 47 -3.780 -1.767 11.075 1.00 15.22 H new ATOM 0 HG3 GLN A 47 -3.283 -0.611 9.854 1.00 15.22 H new ATOM 0 HE21 GLN A 47 -5.395 -0.363 11.878 1.00 63.35 H new ATOM 0 HE22 GLN A 47 -6.890 -0.060 10.988 1.00 63.35 H new ATOM 745 N LEU A 48 -1.886 -4.143 7.020 1.00 52.22 N ATOM 746 CA LEU A 48 -1.630 -5.233 6.071 1.00 15.04 C ATOM 747 C LEU A 48 -0.312 -5.957 6.390 1.00 74.41 C ATOM 748 O LEU A 48 -0.196 -7.168 6.203 1.00 33.15 O ATOM 749 CB LEU A 48 -1.615 -4.696 4.634 1.00 65.31 C ATOM 750 CG LEU A 48 -2.967 -4.154 4.131 1.00 74.51 C ATOM 751 CD1 LEU A 48 -2.832 -3.569 2.727 1.00 22.12 C ATOM 752 CD2 LEU A 48 -4.027 -5.253 4.156 1.00 3.34 C ATOM 0 H LEU A 48 -1.936 -3.218 6.592 1.00 52.22 H new ATOM 0 HA LEU A 48 -2.438 -5.958 6.167 1.00 15.04 H new ATOM 0 HB2 LEU A 48 -0.873 -3.900 4.566 1.00 65.31 H new ATOM 0 HB3 LEU A 48 -1.289 -5.494 3.967 1.00 65.31 H new ATOM 0 HG LEU A 48 -3.283 -3.354 4.801 1.00 74.51 H new ATOM 0 HD11 LEU A 48 -3.800 -3.193 2.395 1.00 22.12 H new ATOM 0 HD12 LEU A 48 -2.111 -2.752 2.741 1.00 22.12 H new ATOM 0 HD13 LEU A 48 -2.489 -4.344 2.041 1.00 22.12 H new ATOM 0 HD21 LEU A 48 -4.975 -4.852 3.798 1.00 3.34 H new ATOM 0 HD22 LEU A 48 -3.714 -6.075 3.512 1.00 3.34 H new ATOM 0 HD23 LEU A 48 -4.149 -5.617 5.176 1.00 3.34 H new ATOM 764 N HIS A 49 0.679 -5.214 6.881 1.00 3.31 N ATOM 765 CA HIS A 49 1.941 -5.814 7.330 1.00 53.10 C ATOM 766 C HIS A 49 1.740 -6.615 8.628 1.00 64.40 C ATOM 767 O HIS A 49 2.454 -7.582 8.897 1.00 22.14 O ATOM 768 CB HIS A 49 3.010 -4.729 7.550 1.00 42.35 C ATOM 769 CG HIS A 49 4.331 -5.263 8.036 1.00 73.20 C ATOM 770 ND1 HIS A 49 4.794 -5.076 9.321 1.00 65.05 N ATOM 771 CD2 HIS A 49 5.295 -5.976 7.401 1.00 33.52 C ATOM 772 CE1 HIS A 49 5.976 -5.643 9.454 1.00 31.33 C ATOM 773 NE2 HIS A 49 6.302 -6.193 8.305 1.00 53.10 N ATOM 0 H HIS A 49 0.636 -4.200 6.979 1.00 3.31 H new ATOM 0 HA HIS A 49 2.280 -6.494 6.549 1.00 53.10 H new ATOM 0 HB2 HIS A 49 3.168 -4.194 6.614 1.00 42.35 H new ATOM 0 HB3 HIS A 49 2.634 -4.004 8.272 1.00 42.35 H new ATOM 0 HD2 HIS A 49 5.273 -6.310 6.374 1.00 33.52 H new ATOM 0 HE1 HIS A 49 6.575 -5.654 10.353 1.00 31.33 H new ATOM 0 HE2 HIS A 49 7.167 -6.700 8.117 1.00 53.10 H new ATOM 782 N ASP A 50 0.761 -6.201 9.426 1.00 73.43 N ATOM 783 CA ASP A 50 0.489 -6.833 10.721 1.00 33.54 C ATOM 784 C ASP A 50 -0.311 -8.140 10.562 1.00 33.45 C ATOM 785 O ASP A 50 -0.031 -9.132 11.231 1.00 14.31 O ATOM 786 CB ASP A 50 -0.267 -5.853 11.623 1.00 12.41 C ATOM 787 CG ASP A 50 -0.150 -6.217 13.093 1.00 15.21 C ATOM 788 OD1 ASP A 50 0.894 -5.892 13.698 1.00 20.10 O ATOM 789 OD2 ASP A 50 -1.088 -6.827 13.644 1.00 35.23 O ATOM 0 H ASP A 50 0.137 -5.426 9.200 1.00 73.43 H new ATOM 0 HA ASP A 50 1.444 -7.090 11.180 1.00 33.54 H new ATOM 0 HB2 ASP A 50 0.121 -4.846 11.468 1.00 12.41 H new ATOM 0 HB3 ASP A 50 -1.319 -5.837 11.337 1.00 12.41 H new ATOM 794 N VAL A 51 -1.306 -8.131 9.674 1.00 55.43 N ATOM 795 CA VAL A 51 -2.133 -9.322 9.422 1.00 31.12 C ATOM 796 C VAL A 51 -1.408 -10.347 8.529 1.00 40.40 C ATOM 797 O VAL A 51 -1.708 -11.542 8.569 1.00 32.20 O ATOM 798 CB VAL A 51 -3.488 -8.940 8.767 1.00 4.30 C ATOM 799 CG1 VAL A 51 -4.274 -7.987 9.667 1.00 63.12 C ATOM 800 CG2 VAL A 51 -3.274 -8.330 7.382 1.00 22.43 C ATOM 0 H VAL A 51 -1.562 -7.316 9.116 1.00 55.43 H new ATOM 0 HA VAL A 51 -2.320 -9.779 10.394 1.00 31.12 H new ATOM 0 HB VAL A 51 -4.073 -9.852 8.644 1.00 4.30 H new ATOM 0 HG11 VAL A 51 -5.220 -7.732 9.189 1.00 63.12 H new ATOM 0 HG12 VAL A 51 -4.470 -8.469 10.625 1.00 63.12 H new ATOM 0 HG13 VAL A 51 -3.694 -7.079 9.830 1.00 63.12 H new ATOM 0 HG21 VAL A 51 -4.239 -8.071 6.945 1.00 22.43 H new ATOM 0 HG22 VAL A 51 -2.663 -7.432 7.471 1.00 22.43 H new ATOM 0 HG23 VAL A 51 -2.767 -9.051 6.741 1.00 22.43 H new ATOM 810 N GLY A 52 -0.457 -9.877 7.724 1.00 62.54 N ATOM 811 CA GLY A 52 0.308 -10.771 6.857 1.00 2.33 C ATOM 812 C GLY A 52 -0.029 -10.604 5.376 1.00 60.51 C ATOM 813 O GLY A 52 -0.631 -11.490 4.761 1.00 51.13 O ATOM 0 H GLY A 52 -0.199 -8.893 7.654 1.00 62.54 H new ATOM 0 HA2 GLY A 52 1.372 -10.587 7.004 1.00 2.33 H new ATOM 0 HA3 GLY A 52 0.119 -11.803 7.152 1.00 2.33 H new ATOM 817 N VAL A 53 0.356 -9.460 4.811 1.00 61.42 N ATOM 818 CA VAL A 53 0.145 -9.169 3.384 1.00 0.14 C ATOM 819 C VAL A 53 1.355 -8.421 2.794 1.00 62.34 C ATOM 820 O VAL A 53 2.021 -8.909 1.877 1.00 41.24 O ATOM 821 CB VAL A 53 -1.136 -8.313 3.147 1.00 43.31 C ATOM 822 CG1 VAL A 53 -1.309 -7.996 1.661 1.00 73.13 C ATOM 823 CG2 VAL A 53 -2.379 -9.013 3.698 1.00 60.41 C ATOM 0 H VAL A 53 0.821 -8.709 5.322 1.00 61.42 H new ATOM 0 HA VAL A 53 0.022 -10.130 2.885 1.00 0.14 H new ATOM 0 HB VAL A 53 -1.014 -7.374 3.687 1.00 43.31 H new ATOM 0 HG11 VAL A 53 -2.209 -7.398 1.519 1.00 73.13 H new ATOM 0 HG12 VAL A 53 -0.443 -7.438 1.305 1.00 73.13 H new ATOM 0 HG13 VAL A 53 -1.399 -8.925 1.099 1.00 73.13 H new ATOM 0 HG21 VAL A 53 -3.256 -8.392 3.518 1.00 60.41 H new ATOM 0 HG22 VAL A 53 -2.506 -9.974 3.200 1.00 60.41 H new ATOM 0 HG23 VAL A 53 -2.262 -9.173 4.770 1.00 60.41 H new ATOM 833 N LEU A 54 1.638 -7.234 3.341 1.00 11.34 N ATOM 834 CA LEU A 54 2.729 -6.380 2.846 1.00 63.21 C ATOM 835 C LEU A 54 3.955 -6.424 3.767 1.00 74.23 C ATOM 836 O LEU A 54 3.822 -6.516 4.981 1.00 24.21 O ATOM 837 CB LEU A 54 2.262 -4.919 2.745 1.00 62.42 C ATOM 838 CG LEU A 54 1.028 -4.657 1.871 1.00 41.15 C ATOM 839 CD1 LEU A 54 0.646 -3.184 1.925 1.00 34.44 C ATOM 840 CD2 LEU A 54 1.276 -5.094 0.434 1.00 15.54 C ATOM 0 H LEU A 54 1.126 -6.840 4.130 1.00 11.34 H new ATOM 0 HA LEU A 54 3.006 -6.765 1.865 1.00 63.21 H new ATOM 0 HB2 LEU A 54 2.051 -4.557 3.751 1.00 62.42 H new ATOM 0 HB3 LEU A 54 3.088 -4.322 2.358 1.00 62.42 H new ATOM 0 HG LEU A 54 0.199 -5.247 2.263 1.00 41.15 H new ATOM 0 HD11 LEU A 54 -0.231 -3.012 1.301 1.00 34.44 H new ATOM 0 HD12 LEU A 54 0.419 -2.904 2.954 1.00 34.44 H new ATOM 0 HD13 LEU A 54 1.476 -2.579 1.559 1.00 34.44 H new ATOM 0 HD21 LEU A 54 0.387 -4.898 -0.165 1.00 15.54 H new ATOM 0 HD22 LEU A 54 2.119 -4.537 0.025 1.00 15.54 H new ATOM 0 HD23 LEU A 54 1.500 -6.160 0.412 1.00 15.54 H new ATOM 852 N GLU A 55 5.144 -6.330 3.181 1.00 50.52 N ATOM 853 CA GLU A 55 6.384 -6.196 3.954 1.00 21.12 C ATOM 854 C GLU A 55 6.962 -4.778 3.819 1.00 64.12 C ATOM 855 O GLU A 55 6.930 -4.179 2.743 1.00 73.03 O ATOM 856 CB GLU A 55 7.424 -7.236 3.507 1.00 71.14 C ATOM 857 CG GLU A 55 8.728 -7.189 4.299 1.00 45.44 C ATOM 858 CD GLU A 55 8.511 -7.353 5.803 1.00 61.31 C ATOM 859 OE1 GLU A 55 8.288 -8.494 6.253 1.00 33.03 O ATOM 860 OE2 GLU A 55 8.538 -6.338 6.537 1.00 73.33 O ATOM 0 H GLU A 55 5.280 -6.344 2.170 1.00 50.52 H new ATOM 0 HA GLU A 55 6.144 -6.375 5.002 1.00 21.12 H new ATOM 0 HB2 GLU A 55 6.990 -8.232 3.600 1.00 71.14 H new ATOM 0 HB3 GLU A 55 7.646 -7.082 2.451 1.00 71.14 H new ATOM 0 HG2 GLU A 55 9.393 -7.977 3.944 1.00 45.44 H new ATOM 0 HG3 GLU A 55 9.229 -6.240 4.110 1.00 45.44 H new ATOM 867 N LYS A 56 7.493 -4.254 4.918 1.00 15.32 N ATOM 868 CA LYS A 56 8.075 -2.907 4.942 1.00 73.23 C ATOM 869 C LYS A 56 9.573 -2.934 4.594 1.00 3.00 C ATOM 870 O LYS A 56 10.426 -3.159 5.459 1.00 34.23 O ATOM 871 CB LYS A 56 7.866 -2.257 6.324 1.00 23.20 C ATOM 872 CG LYS A 56 8.128 -3.204 7.497 1.00 34.32 C ATOM 873 CD LYS A 56 8.546 -2.465 8.766 1.00 44.41 C ATOM 874 CE LYS A 56 9.933 -1.843 8.623 1.00 61.35 C ATOM 875 NZ LYS A 56 10.950 -2.849 8.203 1.00 42.02 N ATOM 0 H LYS A 56 7.535 -4.742 5.813 1.00 15.32 H new ATOM 0 HA LYS A 56 7.564 -2.312 4.185 1.00 73.23 H new ATOM 0 HB2 LYS A 56 8.525 -1.393 6.412 1.00 23.20 H new ATOM 0 HB3 LYS A 56 6.843 -1.886 6.390 1.00 23.20 H new ATOM 0 HG2 LYS A 56 7.228 -3.784 7.699 1.00 34.32 H new ATOM 0 HG3 LYS A 56 8.908 -3.913 7.220 1.00 34.32 H new ATOM 0 HD2 LYS A 56 7.818 -1.685 8.990 1.00 44.41 H new ATOM 0 HD3 LYS A 56 8.542 -3.156 9.609 1.00 44.41 H new ATOM 0 HE2 LYS A 56 9.896 -1.036 7.891 1.00 61.35 H new ATOM 0 HE3 LYS A 56 10.232 -1.399 9.572 1.00 61.35 H new ATOM 0 HZ1 LYS A 56 11.901 -2.500 8.438 1.00 42.02 H new ATOM 0 HZ2 LYS A 56 10.778 -3.746 8.701 1.00 42.02 H new ATOM 0 HZ3 LYS A 56 10.882 -3.004 7.177 1.00 42.02 H new ATOM 889 N VAL A 57 9.888 -2.709 3.321 1.00 71.45 N ATOM 890 CA VAL A 57 11.281 -2.643 2.869 1.00 41.54 C ATOM 891 C VAL A 57 11.913 -1.285 3.236 1.00 5.23 C ATOM 892 O VAL A 57 11.889 -0.335 2.441 1.00 51.45 O ATOM 893 CB VAL A 57 11.395 -2.887 1.341 1.00 44.31 C ATOM 894 CG1 VAL A 57 12.857 -2.922 0.899 1.00 74.54 C ATOM 895 CG2 VAL A 57 10.678 -4.179 0.949 1.00 75.03 C ATOM 0 H VAL A 57 9.199 -2.569 2.582 1.00 71.45 H new ATOM 0 HA VAL A 57 11.827 -3.435 3.381 1.00 41.54 H new ATOM 0 HB VAL A 57 10.911 -2.056 0.828 1.00 44.31 H new ATOM 0 HG11 VAL A 57 12.908 -3.094 -0.176 1.00 74.54 H new ATOM 0 HG12 VAL A 57 13.332 -1.970 1.137 1.00 74.54 H new ATOM 0 HG13 VAL A 57 13.376 -3.726 1.420 1.00 74.54 H new ATOM 0 HG21 VAL A 57 10.769 -4.334 -0.126 1.00 75.03 H new ATOM 0 HG22 VAL A 57 11.129 -5.020 1.476 1.00 75.03 H new ATOM 0 HG23 VAL A 57 9.624 -4.106 1.218 1.00 75.03 H new ATOM 1002 N LEU A 66 9.261 1.572 1.927 1.00 21.43 N ATOM 1003 CA LEU A 66 8.678 1.050 0.687 1.00 51.44 C ATOM 1004 C LEU A 66 7.987 -0.292 0.956 1.00 13.31 C ATOM 1005 O LEU A 66 8.550 -1.170 1.608 1.00 61.51 O ATOM 1006 CB LEU A 66 9.750 0.886 -0.402 1.00 61.54 C ATOM 1007 CG LEU A 66 10.400 2.192 -0.899 1.00 52.14 C ATOM 1008 CD1 LEU A 66 11.385 2.748 0.126 1.00 14.34 C ATOM 1009 CD2 LEU A 66 11.082 1.973 -2.245 1.00 52.35 C ATOM 0 HA LEU A 66 7.940 1.767 0.329 1.00 51.44 H new ATOM 0 HB2 LEU A 66 10.535 0.234 -0.019 1.00 61.54 H new ATOM 0 HB3 LEU A 66 9.301 0.377 -1.255 1.00 61.54 H new ATOM 0 HG LEU A 66 9.609 2.931 -1.030 1.00 52.14 H new ATOM 0 HD11 LEU A 66 11.826 3.669 -0.255 1.00 14.34 H new ATOM 0 HD12 LEU A 66 10.861 2.956 1.059 1.00 14.34 H new ATOM 0 HD13 LEU A 66 12.173 2.017 0.307 1.00 14.34 H new ATOM 0 HD21 LEU A 66 11.535 2.906 -2.579 1.00 52.35 H new ATOM 0 HD22 LEU A 66 11.855 1.211 -2.142 1.00 52.35 H new ATOM 0 HD23 LEU A 66 10.344 1.645 -2.977 1.00 52.35 H new ATOM 1021 N TRP A 67 6.774 -0.454 0.447 1.00 43.45 N ATOM 1022 CA TRP A 67 5.951 -1.623 0.773 1.00 23.24 C ATOM 1023 C TRP A 67 5.955 -2.659 -0.358 1.00 73.20 C ATOM 1024 O TRP A 67 5.804 -2.327 -1.535 1.00 24.13 O ATOM 1025 CB TRP A 67 4.525 -1.169 1.093 1.00 4.54 C ATOM 1026 CG TRP A 67 4.491 -0.105 2.154 1.00 40.40 C ATOM 1027 CD1 TRP A 67 4.605 1.242 1.961 1.00 14.30 C ATOM 1028 CD2 TRP A 67 4.361 -0.298 3.568 1.00 3.11 C ATOM 1029 NE1 TRP A 67 4.548 1.898 3.165 1.00 41.31 N ATOM 1030 CE2 TRP A 67 4.396 0.977 4.166 1.00 61.33 C ATOM 1031 CE3 TRP A 67 4.208 -1.423 4.387 1.00 71.32 C ATOM 1032 CZ2 TRP A 67 4.293 1.157 5.543 1.00 33.33 C ATOM 1033 CZ3 TRP A 67 4.105 -1.241 5.754 1.00 22.51 C ATOM 1034 CH2 TRP A 67 4.145 0.041 6.321 1.00 60.25 C ATOM 0 H TRP A 67 6.333 0.206 -0.194 1.00 43.45 H new ATOM 0 HA TRP A 67 6.380 -2.111 1.648 1.00 23.24 H new ATOM 0 HB2 TRP A 67 4.054 -0.790 0.186 1.00 4.54 H new ATOM 0 HB3 TRP A 67 3.938 -2.026 1.422 1.00 4.54 H new ATOM 0 HD1 TRP A 67 4.723 1.721 1.000 1.00 14.30 H new ATOM 0 HE1 TRP A 67 4.609 2.908 3.293 1.00 41.31 H new ATOM 0 HE3 TRP A 67 4.171 -2.414 3.959 1.00 71.32 H new ATOM 0 HZ2 TRP A 67 4.329 2.143 5.982 1.00 33.33 H new ATOM 0 HZ3 TRP A 67 3.992 -2.102 6.396 1.00 22.51 H new ATOM 0 HH2 TRP A 67 4.057 0.150 7.392 1.00 60.25 H new ATOM 1045 N ARG A 68 6.139 -3.921 0.015 1.00 20.21 N ATOM 1046 CA ARG A 68 6.203 -5.022 -0.950 1.00 61.44 C ATOM 1047 C ARG A 68 5.493 -6.272 -0.410 1.00 73.12 C ATOM 1048 O ARG A 68 5.934 -6.865 0.575 1.00 14.15 O ATOM 1049 CB ARG A 68 7.671 -5.345 -1.271 1.00 13.22 C ATOM 1050 CG ARG A 68 7.859 -6.559 -2.171 1.00 44.23 C ATOM 1051 CD ARG A 68 9.323 -6.771 -2.549 1.00 63.11 C ATOM 1052 NE ARG A 68 9.482 -7.885 -3.480 1.00 11.43 N ATOM 1053 CZ ARG A 68 10.586 -8.563 -3.647 1.00 1.21 C ATOM 1054 NH1 ARG A 68 11.663 -8.253 -2.998 1.00 1.40 N ATOM 1055 NH2 ARG A 68 10.609 -9.546 -4.482 1.00 65.44 N ATOM 0 H ARG A 68 6.248 -4.212 0.986 1.00 20.21 H new ATOM 0 HA ARG A 68 5.692 -4.712 -1.861 1.00 61.44 H new ATOM 0 HB2 ARG A 68 8.126 -4.478 -1.749 1.00 13.22 H new ATOM 0 HB3 ARG A 68 8.208 -5.512 -0.337 1.00 13.22 H new ATOM 0 HG2 ARG A 68 7.483 -7.448 -1.664 1.00 44.23 H new ATOM 0 HG3 ARG A 68 7.265 -6.434 -3.077 1.00 44.23 H new ATOM 0 HD2 ARG A 68 9.719 -5.861 -2.999 1.00 63.11 H new ATOM 0 HD3 ARG A 68 9.908 -6.962 -1.649 1.00 63.11 H new ATOM 0 HE ARG A 68 8.673 -8.153 -4.040 1.00 11.43 H new ATOM 0 HH11 ARG A 68 11.657 -7.469 -2.345 1.00 1.40 H new ATOM 0 HH12 ARG A 68 12.517 -8.793 -3.140 1.00 1.40 H new ATOM 0 HH21 ARG A 68 9.769 -9.789 -5.007 1.00 65.44 H new ATOM 0 HH22 ARG A 68 11.467 -10.080 -4.618 1.00 65.44 H new ATOM 1069 N LEU A 69 4.396 -6.671 -1.056 1.00 31.53 N ATOM 1070 CA LEU A 69 3.641 -7.856 -0.631 1.00 24.33 C ATOM 1071 C LEU A 69 4.435 -9.150 -0.852 1.00 13.15 C ATOM 1072 O LEU A 69 5.273 -9.246 -1.757 1.00 11.43 O ATOM 1073 CB LEU A 69 2.261 -7.927 -1.326 1.00 41.53 C ATOM 1074 CG LEU A 69 2.247 -7.904 -2.872 1.00 71.43 C ATOM 1075 CD1 LEU A 69 2.617 -9.265 -3.466 1.00 43.22 C ATOM 1076 CD2 LEU A 69 0.881 -7.452 -3.386 1.00 41.25 C ATOM 0 H LEU A 69 4.010 -6.195 -1.872 1.00 31.53 H new ATOM 0 HA LEU A 69 3.471 -7.756 0.441 1.00 24.33 H new ATOM 0 HB2 LEU A 69 1.764 -8.839 -0.997 1.00 41.53 H new ATOM 0 HB3 LEU A 69 1.660 -7.090 -0.970 1.00 41.53 H new ATOM 0 HG LEU A 69 3.003 -7.189 -3.196 1.00 71.43 H new ATOM 0 HD11 LEU A 69 2.595 -9.205 -4.554 1.00 43.22 H new ATOM 0 HD12 LEU A 69 3.618 -9.545 -3.138 1.00 43.22 H new ATOM 0 HD13 LEU A 69 1.902 -10.015 -3.129 1.00 43.22 H new ATOM 0 HD21 LEU A 69 0.888 -7.441 -4.476 1.00 41.25 H new ATOM 0 HD22 LEU A 69 0.114 -8.142 -3.035 1.00 41.25 H new ATOM 0 HD23 LEU A 69 0.666 -6.450 -3.015 1.00 41.25 H new ATOM 1088 N LEU A 70 4.148 -10.141 -0.022 1.00 3.31 N ATOM 1089 CA LEU A 70 4.845 -11.426 -0.065 1.00 72.10 C ATOM 1090 C LEU A 70 3.861 -12.582 0.147 1.00 54.21 C ATOM 1091 O LEU A 70 2.761 -12.387 0.670 1.00 35.44 O ATOM 1092 CB LEU A 70 5.959 -11.480 1.001 1.00 44.52 C ATOM 1093 CG LEU A 70 5.507 -11.324 2.472 1.00 71.41 C ATOM 1094 CD1 LEU A 70 6.624 -11.748 3.424 1.00 53.40 C ATOM 1095 CD2 LEU A 70 5.085 -9.887 2.772 1.00 45.40 C ATOM 0 H LEU A 70 3.429 -10.082 0.699 1.00 3.31 H new ATOM 0 HA LEU A 70 5.300 -11.529 -1.050 1.00 72.10 H new ATOM 0 HB2 LEU A 70 6.481 -12.432 0.902 1.00 44.52 H new ATOM 0 HB3 LEU A 70 6.682 -10.695 0.780 1.00 44.52 H new ATOM 0 HG LEU A 70 4.645 -11.973 2.624 1.00 71.41 H new ATOM 0 HD11 LEU A 70 6.288 -11.631 4.454 1.00 53.40 H new ATOM 0 HD12 LEU A 70 6.881 -12.792 3.242 1.00 53.40 H new ATOM 0 HD13 LEU A 70 7.502 -11.124 3.256 1.00 53.40 H new ATOM 0 HD21 LEU A 70 4.773 -9.809 3.813 1.00 45.40 H new ATOM 0 HD22 LEU A 70 5.926 -9.216 2.594 1.00 45.40 H new ATOM 0 HD23 LEU A 70 4.255 -9.608 2.123 1.00 45.40 H new