USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=11 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= -1.27 K(o=-1.1,f=-0.46) USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= 0.149 USER MOD Set 2.1: A 14 GLN : amide:sc= -0.0822 K(o=-0.12,f=-1.3) USER MOD Set 2.2: A 18 ASN : amide:sc= -0.0337 K(o=-0.12,f=-3.1!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -178:sc= 1.08 (180deg=1.07) USER MOD Single : A 11 SER OG : rot 71:sc= 0.781 USER MOD Single : A 17 GLN : amide:sc= -0.439 K(o=-0.44,f=-6.1!) USER MOD Single : A 19 MET CE :methyl -163:sc= -0.112 (180deg=-0.574) USER MOD Single : A 26 LYS NZ :NH3+ -168:sc=-0.00339 (180deg=-0.15) USER MOD Single : A 27 THR OG1 : rot -6:sc= 0.677 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 49 HIS : no HE2:sc= 0.0702 K(o=0.07,f=-3.8!) USER MOD Single : A 56 LYS NZ :NH3+ 162:sc= -0.114 (180deg=-0.519) USER MOD ----------------------------------------------------------------- ATOM 57 N ILE A 5 -11.711 0.294 -0.582 1.00 52.23 N ATOM 58 CA ILE A 5 -10.481 1.049 -0.835 1.00 64.11 C ATOM 59 C ILE A 5 -9.254 0.238 -0.390 1.00 44.45 C ATOM 60 O ILE A 5 -8.198 0.283 -1.024 1.00 71.42 O ATOM 61 CB ILE A 5 -10.492 2.416 -0.102 1.00 31.30 C ATOM 62 CG1 ILE A 5 -11.732 3.233 -0.505 1.00 11.31 C ATOM 63 CG2 ILE A 5 -9.211 3.201 -0.395 1.00 43.45 C ATOM 64 CD1 ILE A 5 -11.795 3.578 -1.982 1.00 31.33 C ATOM 0 HA ILE A 5 -10.426 1.235 -1.908 1.00 64.11 H new ATOM 0 HB ILE A 5 -10.536 2.228 0.971 1.00 31.30 H new ATOM 0 HG12 ILE A 5 -12.627 2.672 -0.236 1.00 11.31 H new ATOM 0 HG13 ILE A 5 -11.749 4.157 0.074 1.00 11.31 H new ATOM 0 HG21 ILE A 5 -9.241 4.156 0.130 1.00 43.45 H new ATOM 0 HG22 ILE A 5 -8.348 2.628 -0.056 1.00 43.45 H new ATOM 0 HG23 ILE A 5 -9.130 3.379 -1.467 1.00 43.45 H new ATOM 0 HD11 ILE A 5 -12.698 4.154 -2.183 1.00 31.33 H new ATOM 0 HD12 ILE A 5 -10.920 4.168 -2.255 1.00 31.33 H new ATOM 0 HD13 ILE A 5 -11.812 2.660 -2.570 1.00 31.33 H new ATOM 76 N VAL A 6 -9.406 -0.515 0.700 1.00 54.35 N ATOM 77 CA VAL A 6 -8.343 -1.404 1.182 1.00 1.15 C ATOM 78 C VAL A 6 -7.940 -2.416 0.097 1.00 14.51 C ATOM 79 O VAL A 6 -6.755 -2.605 -0.187 1.00 40.34 O ATOM 80 CB VAL A 6 -8.785 -2.167 2.456 1.00 54.54 C ATOM 81 CG1 VAL A 6 -7.662 -3.065 2.977 1.00 54.52 C ATOM 82 CG2 VAL A 6 -9.247 -1.189 3.538 1.00 20.12 C ATOM 0 H VAL A 6 -10.254 -0.529 1.267 1.00 54.35 H new ATOM 0 HA VAL A 6 -7.484 -0.778 1.425 1.00 1.15 H new ATOM 0 HB VAL A 6 -9.627 -2.806 2.191 1.00 54.54 H new ATOM 0 HG11 VAL A 6 -8.000 -3.588 3.871 1.00 54.52 H new ATOM 0 HG12 VAL A 6 -7.393 -3.792 2.211 1.00 54.52 H new ATOM 0 HG13 VAL A 6 -6.792 -2.455 3.220 1.00 54.52 H new ATOM 0 HG21 VAL A 6 -9.553 -1.745 4.424 1.00 20.12 H new ATOM 0 HG22 VAL A 6 -8.428 -0.518 3.796 1.00 20.12 H new ATOM 0 HG23 VAL A 6 -10.090 -0.606 3.166 1.00 20.12 H new ATOM 92 N THR A 7 -8.937 -3.059 -0.515 1.00 42.31 N ATOM 93 CA THR A 7 -8.691 -3.999 -1.621 1.00 20.43 C ATOM 94 C THR A 7 -8.026 -3.289 -2.808 1.00 32.20 C ATOM 95 O THR A 7 -7.179 -3.866 -3.496 1.00 10.32 O ATOM 96 CB THR A 7 -10.000 -4.678 -2.101 1.00 53.21 C ATOM 97 OG1 THR A 7 -10.639 -5.355 -1.003 1.00 53.42 O ATOM 98 CG2 THR A 7 -9.735 -5.678 -3.226 1.00 43.31 C ATOM 0 H THR A 7 -9.920 -2.949 -0.268 1.00 42.31 H new ATOM 0 HA THR A 7 -8.021 -4.768 -1.236 1.00 20.43 H new ATOM 0 HB THR A 7 -10.654 -3.895 -2.484 1.00 53.21 H new ATOM 0 HG1 THR A 7 -11.465 -5.779 -1.316 1.00 53.42 H new ATOM 0 HG21 THR A 7 -10.675 -6.134 -3.537 1.00 43.31 H new ATOM 0 HG22 THR A 7 -9.285 -5.161 -4.074 1.00 43.31 H new ATOM 0 HG23 THR A 7 -9.056 -6.453 -2.871 1.00 43.31 H new ATOM 106 N LYS A 8 -8.406 -2.030 -3.036 1.00 63.05 N ATOM 107 CA LYS A 8 -7.795 -1.212 -4.089 1.00 71.45 C ATOM 108 C LYS A 8 -6.287 -1.049 -3.841 1.00 0.40 C ATOM 109 O LYS A 8 -5.476 -1.244 -4.743 1.00 31.22 O ATOM 110 CB LYS A 8 -8.473 0.166 -4.157 1.00 70.31 C ATOM 111 CG LYS A 8 -7.904 1.086 -5.234 1.00 21.24 C ATOM 112 CD LYS A 8 -8.556 2.468 -5.210 1.00 72.22 C ATOM 113 CE LYS A 8 -7.976 3.385 -6.281 1.00 4.00 C ATOM 114 NZ LYS A 8 -8.573 4.746 -6.235 1.00 31.45 N ATOM 0 H LYS A 8 -9.135 -1.553 -2.505 1.00 63.05 H new ATOM 0 HA LYS A 8 -7.936 -1.720 -5.043 1.00 71.45 H new ATOM 0 HB2 LYS A 8 -9.539 0.027 -4.339 1.00 70.31 H new ATOM 0 HB3 LYS A 8 -8.376 0.655 -3.188 1.00 70.31 H new ATOM 0 HG2 LYS A 8 -6.829 1.190 -5.091 1.00 21.24 H new ATOM 0 HG3 LYS A 8 -8.052 0.632 -6.214 1.00 21.24 H new ATOM 0 HD2 LYS A 8 -9.631 2.366 -5.362 1.00 72.22 H new ATOM 0 HD3 LYS A 8 -8.414 2.920 -4.228 1.00 72.22 H new ATOM 0 HE2 LYS A 8 -6.897 3.458 -6.149 1.00 4.00 H new ATOM 0 HE3 LYS A 8 -8.148 2.947 -7.264 1.00 4.00 H new ATOM 0 HZ1 LYS A 8 -8.175 5.326 -7.001 1.00 31.45 H new ATOM 0 HZ2 LYS A 8 -9.604 4.677 -6.353 1.00 31.45 H new ATOM 0 HZ3 LYS A 8 -8.358 5.189 -5.319 1.00 31.45 H new ATOM 128 N ILE A 9 -5.925 -0.700 -2.604 1.00 54.32 N ATOM 129 CA ILE A 9 -4.514 -0.573 -2.212 1.00 61.43 C ATOM 130 C ILE A 9 -3.745 -1.882 -2.455 1.00 51.14 C ATOM 131 O ILE A 9 -2.667 -1.881 -3.055 1.00 11.45 O ATOM 132 CB ILE A 9 -4.381 -0.159 -0.720 1.00 31.01 C ATOM 133 CG1 ILE A 9 -5.011 1.225 -0.500 1.00 2.20 C ATOM 134 CG2 ILE A 9 -2.918 -0.169 -0.279 1.00 10.32 C ATOM 135 CD1 ILE A 9 -4.943 1.716 0.930 1.00 34.44 C ATOM 0 H ILE A 9 -6.587 -0.500 -1.855 1.00 54.32 H new ATOM 0 HA ILE A 9 -4.079 0.208 -2.835 1.00 61.43 H new ATOM 0 HB ILE A 9 -4.916 -0.886 -0.108 1.00 31.01 H new ATOM 0 HG12 ILE A 9 -4.510 1.947 -1.145 1.00 2.20 H new ATOM 0 HG13 ILE A 9 -6.055 1.191 -0.812 1.00 2.20 H new ATOM 0 HG21 ILE A 9 -2.852 0.124 0.769 1.00 10.32 H new ATOM 0 HG22 ILE A 9 -2.508 -1.171 -0.402 1.00 10.32 H new ATOM 0 HG23 ILE A 9 -2.349 0.533 -0.889 1.00 10.32 H new ATOM 0 HD11 ILE A 9 -5.409 2.699 1.000 1.00 34.44 H new ATOM 0 HD12 ILE A 9 -5.470 1.018 1.580 1.00 34.44 H new ATOM 0 HD13 ILE A 9 -3.901 1.786 1.242 1.00 34.44 H new ATOM 147 N ILE A 10 -4.315 -2.998 -1.998 1.00 64.03 N ATOM 148 CA ILE A 10 -3.728 -4.323 -2.235 1.00 23.42 C ATOM 149 C ILE A 10 -3.554 -4.588 -3.743 1.00 55.01 C ATOM 150 O ILE A 10 -2.541 -5.138 -4.181 1.00 50.42 O ATOM 151 CB ILE A 10 -4.603 -5.444 -1.611 1.00 10.32 C ATOM 152 CG1 ILE A 10 -4.784 -5.200 -0.100 1.00 21.55 C ATOM 153 CG2 ILE A 10 -3.984 -6.820 -1.864 1.00 25.02 C ATOM 154 CD1 ILE A 10 -5.671 -6.221 0.587 1.00 33.31 C ATOM 0 H ILE A 10 -5.182 -3.014 -1.461 1.00 64.03 H new ATOM 0 HA ILE A 10 -2.749 -4.333 -1.757 1.00 23.42 H new ATOM 0 HB ILE A 10 -5.583 -5.422 -2.087 1.00 10.32 H new ATOM 0 HG12 ILE A 10 -3.805 -5.204 0.378 1.00 21.55 H new ATOM 0 HG13 ILE A 10 -5.207 -4.207 0.049 1.00 21.55 H new ATOM 0 HG21 ILE A 10 -4.614 -7.590 -1.418 1.00 25.02 H new ATOM 0 HG22 ILE A 10 -3.906 -6.992 -2.938 1.00 25.02 H new ATOM 0 HG23 ILE A 10 -2.991 -6.860 -1.417 1.00 25.02 H new ATOM 0 HD11 ILE A 10 -5.749 -5.981 1.647 1.00 33.31 H new ATOM 0 HD12 ILE A 10 -6.664 -6.202 0.137 1.00 33.31 H new ATOM 0 HD13 ILE A 10 -5.239 -7.215 0.471 1.00 33.31 H new ATOM 166 N SER A 11 -4.553 -4.178 -4.531 1.00 1.24 N ATOM 167 CA SER A 11 -4.493 -4.292 -5.997 1.00 53.42 C ATOM 168 C SER A 11 -3.325 -3.476 -6.565 1.00 70.34 C ATOM 169 O SER A 11 -2.578 -3.950 -7.415 1.00 2.02 O ATOM 170 CB SER A 11 -5.806 -3.810 -6.633 1.00 53.23 C ATOM 171 OG SER A 11 -6.909 -4.626 -6.253 1.00 25.05 O ATOM 0 H SER A 11 -5.416 -3.763 -4.180 1.00 1.24 H new ATOM 0 HA SER A 11 -4.340 -5.344 -6.238 1.00 53.42 H new ATOM 0 HB2 SER A 11 -5.997 -2.779 -6.335 1.00 53.23 H new ATOM 0 HB3 SER A 11 -5.707 -3.815 -7.719 1.00 53.23 H new ATOM 0 HG SER A 11 -7.121 -4.471 -5.309 1.00 25.05 H new ATOM 177 N ILE A 12 -3.177 -2.243 -6.078 1.00 34.22 N ATOM 178 CA ILE A 12 -2.094 -1.350 -6.514 1.00 23.14 C ATOM 179 C ILE A 12 -0.712 -1.978 -6.272 1.00 14.24 C ATOM 180 O ILE A 12 0.082 -2.127 -7.202 1.00 3.21 O ATOM 181 CB ILE A 12 -2.170 0.018 -5.782 1.00 72.12 C ATOM 182 CG1 ILE A 12 -3.517 0.703 -6.069 1.00 61.33 C ATOM 183 CG2 ILE A 12 -1.007 0.923 -6.193 1.00 25.12 C ATOM 184 CD1 ILE A 12 -3.780 1.923 -5.207 1.00 41.31 C ATOM 0 H ILE A 12 -3.796 -1.835 -5.377 1.00 34.22 H new ATOM 0 HA ILE A 12 -2.225 -1.193 -7.585 1.00 23.14 H new ATOM 0 HB ILE A 12 -2.093 -0.163 -4.710 1.00 72.12 H new ATOM 0 HG12 ILE A 12 -3.548 0.998 -7.118 1.00 61.33 H new ATOM 0 HG13 ILE A 12 -4.320 -0.018 -5.917 1.00 61.33 H new ATOM 0 HG21 ILE A 12 -1.083 1.875 -5.667 1.00 25.12 H new ATOM 0 HG22 ILE A 12 -0.063 0.441 -5.937 1.00 25.12 H new ATOM 0 HG23 ILE A 12 -1.045 1.099 -7.268 1.00 25.12 H new ATOM 0 HD11 ILE A 12 -4.748 2.351 -5.468 1.00 41.31 H new ATOM 0 HD12 ILE A 12 -3.783 1.632 -4.156 1.00 41.31 H new ATOM 0 HD13 ILE A 12 -2.998 2.664 -5.377 1.00 41.31 H new ATOM 196 N VAL A 13 -0.439 -2.358 -5.023 1.00 41.45 N ATOM 197 CA VAL A 13 0.850 -2.964 -4.662 1.00 40.13 C ATOM 198 C VAL A 13 1.139 -4.223 -5.500 1.00 35.21 C ATOM 199 O VAL A 13 2.210 -4.353 -6.097 1.00 53.54 O ATOM 200 CB VAL A 13 0.901 -3.331 -3.157 1.00 24.10 C ATOM 201 CG1 VAL A 13 2.268 -3.903 -2.779 1.00 63.13 C ATOM 202 CG2 VAL A 13 0.560 -2.119 -2.290 1.00 43.13 C ATOM 0 H VAL A 13 -1.090 -2.259 -4.244 1.00 41.45 H new ATOM 0 HA VAL A 13 1.615 -2.216 -4.873 1.00 40.13 H new ATOM 0 HB VAL A 13 0.152 -4.101 -2.973 1.00 24.10 H new ATOM 0 HG11 VAL A 13 2.277 -4.152 -1.718 1.00 63.13 H new ATOM 0 HG12 VAL A 13 2.461 -4.802 -3.365 1.00 63.13 H new ATOM 0 HG13 VAL A 13 3.042 -3.163 -2.985 1.00 63.13 H new ATOM 0 HG21 VAL A 13 0.602 -2.401 -1.238 1.00 43.13 H new ATOM 0 HG22 VAL A 13 1.278 -1.321 -2.481 1.00 43.13 H new ATOM 0 HG23 VAL A 13 -0.444 -1.769 -2.532 1.00 43.13 H new ATOM 212 N GLN A 14 0.167 -5.139 -5.546 1.00 33.04 N ATOM 213 CA GLN A 14 0.292 -6.372 -6.338 1.00 54.11 C ATOM 214 C GLN A 14 0.566 -6.057 -7.820 1.00 23.54 C ATOM 215 O GLN A 14 1.446 -6.649 -8.443 1.00 1.33 O ATOM 216 CB GLN A 14 -0.988 -7.216 -6.208 1.00 44.43 C ATOM 217 CG GLN A 14 -0.933 -8.555 -6.945 1.00 61.21 C ATOM 218 CD GLN A 14 0.069 -9.530 -6.346 1.00 14.03 C ATOM 219 OE1 GLN A 14 0.317 -9.530 -5.145 1.00 2.42 O ATOM 220 NE2 GLN A 14 0.653 -10.366 -7.177 1.00 40.13 N ATOM 0 H GLN A 14 -0.717 -5.052 -5.044 1.00 33.04 H new ATOM 0 HA GLN A 14 1.138 -6.938 -5.949 1.00 54.11 H new ATOM 0 HB2 GLN A 14 -1.181 -7.403 -5.152 1.00 44.43 H new ATOM 0 HB3 GLN A 14 -1.831 -6.639 -6.589 1.00 44.43 H new ATOM 0 HG2 GLN A 14 -1.924 -9.010 -6.933 1.00 61.21 H new ATOM 0 HG3 GLN A 14 -0.677 -8.377 -7.989 1.00 61.21 H new ATOM 0 HE21 GLN A 14 0.425 -10.340 -8.171 1.00 40.13 H new ATOM 0 HE22 GLN A 14 1.334 -11.040 -6.828 1.00 40.13 H new ATOM 229 N GLU A 15 -0.186 -5.109 -8.369 1.00 71.22 N ATOM 230 CA GLU A 15 -0.045 -4.715 -9.774 1.00 1.24 C ATOM 231 C GLU A 15 1.373 -4.192 -10.072 1.00 1.54 C ATOM 232 O GLU A 15 1.956 -4.506 -11.112 1.00 32.13 O ATOM 233 CB GLU A 15 -1.100 -3.658 -10.127 1.00 70.12 C ATOM 234 CG GLU A 15 -1.133 -3.267 -11.601 1.00 11.44 C ATOM 235 CD GLU A 15 -2.302 -2.349 -11.929 1.00 72.01 C ATOM 236 OE1 GLU A 15 -2.207 -1.138 -11.650 1.00 13.55 O ATOM 237 OE2 GLU A 15 -3.326 -2.842 -12.456 1.00 51.21 O ATOM 0 H GLU A 15 -0.905 -4.594 -7.862 1.00 71.22 H new ATOM 0 HA GLU A 15 -0.204 -5.597 -10.395 1.00 1.24 H new ATOM 0 HB2 GLU A 15 -2.083 -4.034 -9.841 1.00 70.12 H new ATOM 0 HB3 GLU A 15 -0.915 -2.764 -9.531 1.00 70.12 H new ATOM 0 HG2 GLU A 15 -0.199 -2.770 -11.864 1.00 11.44 H new ATOM 0 HG3 GLU A 15 -1.198 -4.167 -12.212 1.00 11.44 H new ATOM 244 N ARG A 16 1.938 -3.410 -9.148 1.00 30.20 N ATOM 245 CA ARG A 16 3.319 -2.932 -9.296 1.00 50.41 C ATOM 246 C ARG A 16 4.299 -4.116 -9.319 1.00 55.32 C ATOM 247 O ARG A 16 5.260 -4.124 -10.090 1.00 50.45 O ATOM 248 CB ARG A 16 3.699 -1.960 -8.168 1.00 35.02 C ATOM 249 CG ARG A 16 2.749 -0.773 -8.005 1.00 41.50 C ATOM 250 CD ARG A 16 2.565 0.021 -9.297 1.00 12.43 C ATOM 251 NE ARG A 16 3.818 0.587 -9.797 1.00 33.24 N ATOM 252 CZ ARG A 16 4.107 1.863 -9.775 1.00 24.32 C ATOM 253 NH1 ARG A 16 3.322 2.708 -9.191 1.00 65.01 N ATOM 254 NH2 ARG A 16 5.194 2.290 -10.328 1.00 24.04 N ATOM 0 H ARG A 16 1.469 -3.096 -8.298 1.00 30.20 H new ATOM 0 HA ARG A 16 3.383 -2.397 -10.243 1.00 50.41 H new ATOM 0 HB2 ARG A 16 3.736 -2.511 -7.228 1.00 35.02 H new ATOM 0 HB3 ARG A 16 4.704 -1.582 -8.355 1.00 35.02 H new ATOM 0 HG2 ARG A 16 1.779 -1.134 -7.665 1.00 41.50 H new ATOM 0 HG3 ARG A 16 3.132 -0.111 -7.229 1.00 41.50 H new ATOM 0 HD2 ARG A 16 2.135 -0.629 -10.059 1.00 12.43 H new ATOM 0 HD3 ARG A 16 1.851 0.826 -9.125 1.00 12.43 H new ATOM 0 HE ARG A 16 4.510 -0.053 -10.187 1.00 33.24 H new ATOM 0 HH11 ARG A 16 2.467 2.382 -8.741 1.00 65.01 H new ATOM 0 HH12 ARG A 16 3.558 3.700 -9.180 1.00 65.01 H new ATOM 0 HH21 ARG A 16 5.828 1.632 -10.782 1.00 24.04 H new ATOM 0 HH22 ARG A 16 5.418 3.285 -10.310 1.00 24.04 H new ATOM 268 N GLN A 17 4.037 -5.117 -8.478 1.00 44.13 N ATOM 269 CA GLN A 17 4.836 -6.350 -8.460 1.00 3.43 C ATOM 270 C GLN A 17 4.680 -7.145 -9.771 1.00 1.31 C ATOM 271 O GLN A 17 5.556 -7.924 -10.150 1.00 50.23 O ATOM 272 CB GLN A 17 4.429 -7.231 -7.270 1.00 45.45 C ATOM 273 CG GLN A 17 4.907 -6.725 -5.911 1.00 13.13 C ATOM 274 CD GLN A 17 6.401 -6.916 -5.689 1.00 14.24 C ATOM 275 OE1 GLN A 17 7.205 -6.839 -6.612 1.00 22.51 O ATOM 276 NE2 GLN A 17 6.780 -7.201 -4.462 1.00 24.41 N ATOM 0 H GLN A 17 3.277 -5.101 -7.798 1.00 44.13 H new ATOM 0 HA GLN A 17 5.882 -6.062 -8.359 1.00 3.43 H new ATOM 0 HB2 GLN A 17 3.342 -7.313 -7.251 1.00 45.45 H new ATOM 0 HB3 GLN A 17 4.822 -8.236 -7.428 1.00 45.45 H new ATOM 0 HG2 GLN A 17 4.666 -5.666 -5.820 1.00 13.13 H new ATOM 0 HG3 GLN A 17 4.360 -7.245 -5.125 1.00 13.13 H new ATOM 0 HE21 GLN A 17 6.088 -7.258 -3.715 1.00 24.41 H new ATOM 0 HE22 GLN A 17 7.766 -7.365 -4.258 1.00 24.41 H new ATOM 285 N ASN A 18 3.547 -6.966 -10.446 1.00 23.34 N ATOM 286 CA ASN A 18 3.336 -7.558 -11.772 1.00 65.42 C ATOM 287 C ASN A 18 4.067 -6.751 -12.859 1.00 62.13 C ATOM 288 O ASN A 18 4.298 -7.244 -13.963 1.00 31.22 O ATOM 289 CB ASN A 18 1.835 -7.639 -12.087 1.00 44.11 C ATOM 290 CG ASN A 18 1.119 -8.677 -11.242 1.00 40.01 C ATOM 291 OD1 ASN A 18 1.524 -8.989 -10.128 1.00 13.25 O ATOM 292 ND2 ASN A 18 0.040 -9.220 -11.767 1.00 43.32 N ATOM 0 H ASN A 18 2.760 -6.417 -10.100 1.00 23.34 H new ATOM 0 HA ASN A 18 3.749 -8.567 -11.763 1.00 65.42 H new ATOM 0 HB2 ASN A 18 1.379 -6.663 -11.921 1.00 44.11 H new ATOM 0 HB3 ASN A 18 1.701 -7.878 -13.142 1.00 44.11 H new ATOM 0 HD21 ASN A 18 -0.484 -9.921 -11.244 1.00 43.32 H new ATOM 0 HD22 ASN A 18 -0.272 -8.939 -12.697 1.00 43.32 H new ATOM 299 N MET A 19 4.413 -5.504 -12.540 1.00 54.32 N ATOM 300 CA MET A 19 5.214 -4.661 -13.440 1.00 71.44 C ATOM 301 C MET A 19 6.712 -4.994 -13.324 1.00 14.21 C ATOM 302 O MET A 19 7.452 -4.944 -14.312 1.00 62.20 O ATOM 303 CB MET A 19 4.981 -3.177 -13.126 1.00 64.34 C ATOM 304 CG MET A 19 3.539 -2.727 -13.320 1.00 2.42 C ATOM 305 SD MET A 19 2.979 -2.895 -15.030 1.00 5.33 S ATOM 306 CE MET A 19 4.100 -1.782 -15.877 1.00 74.32 C ATOM 0 H MET A 19 4.153 -5.051 -11.664 1.00 54.32 H new ATOM 0 HA MET A 19 4.897 -4.864 -14.463 1.00 71.44 H new ATOM 0 HB2 MET A 19 5.277 -2.982 -12.095 1.00 64.34 H new ATOM 0 HB3 MET A 19 5.629 -2.574 -13.763 1.00 64.34 H new ATOM 0 HG2 MET A 19 2.889 -3.313 -12.670 1.00 2.42 H new ATOM 0 HG3 MET A 19 3.443 -1.686 -13.011 1.00 2.42 H new ATOM 0 HE1 MET A 19 3.701 -1.545 -16.863 1.00 74.32 H new ATOM 0 HE2 MET A 19 4.208 -0.864 -15.299 1.00 74.32 H new ATOM 0 HE3 MET A 19 5.074 -2.259 -15.985 1.00 74.32 H new ATOM 316 N ASP A 20 7.155 -5.325 -12.110 1.00 52.03 N ATOM 317 CA ASP A 20 8.545 -5.735 -11.870 1.00 52.05 C ATOM 318 C ASP A 20 8.614 -6.847 -10.811 1.00 41.24 C ATOM 319 O ASP A 20 7.923 -6.790 -9.798 1.00 65.30 O ATOM 320 CB ASP A 20 9.388 -4.537 -11.422 1.00 13.33 C ATOM 321 CG ASP A 20 10.871 -4.859 -11.390 1.00 32.33 C ATOM 322 OD1 ASP A 20 11.532 -4.732 -12.440 1.00 51.44 O ATOM 323 OD2 ASP A 20 11.383 -5.243 -10.319 1.00 54.22 O ATOM 0 H ASP A 20 6.571 -5.318 -11.273 1.00 52.03 H new ATOM 0 HA ASP A 20 8.947 -6.122 -12.807 1.00 52.05 H new ATOM 0 HB2 ASP A 20 9.214 -3.700 -12.098 1.00 13.33 H new ATOM 0 HB3 ASP A 20 9.066 -4.219 -10.431 1.00 13.33 H new ATOM 328 N ASP A 21 9.472 -7.841 -11.046 1.00 55.32 N ATOM 329 CA ASP A 21 9.580 -9.022 -10.173 1.00 22.24 C ATOM 330 C ASP A 21 10.009 -8.682 -8.732 1.00 21.41 C ATOM 331 O ASP A 21 9.953 -9.542 -7.846 1.00 41.22 O ATOM 332 CB ASP A 21 10.563 -10.023 -10.786 1.00 23.34 C ATOM 333 CG ASP A 21 10.093 -10.517 -12.140 1.00 73.52 C ATOM 334 OD1 ASP A 21 10.360 -9.839 -13.154 1.00 32.31 O ATOM 335 OD2 ASP A 21 9.443 -11.582 -12.196 1.00 61.13 O ATOM 0 H ASP A 21 10.111 -7.855 -11.841 1.00 55.32 H new ATOM 0 HA ASP A 21 8.583 -9.456 -10.104 1.00 22.24 H new ATOM 0 HB2 ASP A 21 11.542 -9.554 -10.890 1.00 23.34 H new ATOM 0 HB3 ASP A 21 10.686 -10.871 -10.112 1.00 23.34 H new ATOM 340 N GLY A 22 10.448 -7.448 -8.502 1.00 10.10 N ATOM 341 CA GLY A 22 10.828 -7.025 -7.160 1.00 72.42 C ATOM 342 C GLY A 22 10.605 -5.541 -6.921 1.00 11.54 C ATOM 343 O GLY A 22 11.510 -4.835 -6.466 1.00 12.21 O ATOM 0 H GLY A 22 10.548 -6.731 -9.220 1.00 10.10 H new ATOM 0 HA2 GLY A 22 10.255 -7.595 -6.429 1.00 72.42 H new ATOM 0 HA3 GLY A 22 11.879 -7.260 -6.995 1.00 72.42 H new ATOM 347 N ALA A 23 9.398 -5.068 -7.217 1.00 2.32 N ATOM 348 CA ALA A 23 9.062 -3.645 -7.080 1.00 13.20 C ATOM 349 C ALA A 23 8.654 -3.270 -5.644 1.00 1.43 C ATOM 350 O ALA A 23 7.581 -3.657 -5.175 1.00 23.24 O ATOM 351 CB ALA A 23 7.937 -3.279 -8.045 1.00 4.01 C ATOM 0 H ALA A 23 8.630 -5.648 -7.555 1.00 2.32 H new ATOM 0 HA ALA A 23 9.962 -3.080 -7.322 1.00 13.20 H new ATOM 0 HB1 ALA A 23 7.694 -2.222 -7.937 1.00 4.01 H new ATOM 0 HB2 ALA A 23 8.257 -3.475 -9.068 1.00 4.01 H new ATOM 0 HB3 ALA A 23 7.055 -3.879 -7.820 1.00 4.01 H new ATOM 357 N PRO A 24 9.498 -2.510 -4.917 1.00 41.02 N ATOM 358 CA PRO A 24 9.120 -1.961 -3.614 1.00 22.11 C ATOM 359 C PRO A 24 8.253 -0.701 -3.775 1.00 2.10 C ATOM 360 O PRO A 24 8.735 0.362 -4.177 1.00 31.13 O ATOM 361 CB PRO A 24 10.474 -1.641 -2.977 1.00 23.24 C ATOM 362 CG PRO A 24 11.354 -1.295 -4.130 1.00 54.45 C ATOM 363 CD PRO A 24 10.878 -2.135 -5.293 1.00 63.42 C ATOM 0 HA PRO A 24 8.517 -2.641 -3.012 1.00 22.11 H new ATOM 0 HB2 PRO A 24 10.396 -0.812 -2.274 1.00 23.24 H new ATOM 0 HB3 PRO A 24 10.864 -2.494 -2.422 1.00 23.24 H new ATOM 0 HG2 PRO A 24 11.288 -0.233 -4.365 1.00 54.45 H new ATOM 0 HG3 PRO A 24 12.398 -1.506 -3.899 1.00 54.45 H new ATOM 0 HD2 PRO A 24 10.899 -1.573 -6.227 1.00 63.42 H new ATOM 0 HD3 PRO A 24 11.507 -3.014 -5.435 1.00 63.42 H new ATOM 371 N VAL A 25 6.971 -0.832 -3.470 1.00 33.24 N ATOM 372 CA VAL A 25 5.995 0.227 -3.734 1.00 11.34 C ATOM 373 C VAL A 25 6.063 1.336 -2.669 1.00 14.12 C ATOM 374 O VAL A 25 6.303 1.079 -1.490 1.00 21.43 O ATOM 375 CB VAL A 25 4.560 -0.355 -3.808 1.00 60.44 C ATOM 376 CG1 VAL A 25 3.572 0.683 -4.339 1.00 1.23 C ATOM 377 CG2 VAL A 25 4.535 -1.623 -4.669 1.00 42.22 C ATOM 0 H VAL A 25 6.575 -1.666 -3.036 1.00 33.24 H new ATOM 0 HA VAL A 25 6.246 0.669 -4.698 1.00 11.34 H new ATOM 0 HB VAL A 25 4.252 -0.622 -2.797 1.00 60.44 H new ATOM 0 HG11 VAL A 25 2.574 0.247 -4.380 1.00 1.23 H new ATOM 0 HG12 VAL A 25 3.563 1.549 -3.677 1.00 1.23 H new ATOM 0 HG13 VAL A 25 3.874 0.994 -5.339 1.00 1.23 H new ATOM 0 HG21 VAL A 25 3.519 -2.016 -4.708 1.00 42.22 H new ATOM 0 HG22 VAL A 25 4.871 -1.384 -5.678 1.00 42.22 H new ATOM 0 HG23 VAL A 25 5.197 -2.372 -4.234 1.00 42.22 H new ATOM 387 N LYS A 26 5.849 2.577 -3.101 1.00 41.50 N ATOM 388 CA LYS A 26 6.052 3.749 -2.243 1.00 31.01 C ATOM 389 C LYS A 26 4.739 4.196 -1.581 1.00 41.34 C ATOM 390 O LYS A 26 3.690 4.218 -2.226 1.00 73.01 O ATOM 391 CB LYS A 26 6.632 4.924 -3.061 1.00 72.30 C ATOM 392 CG LYS A 26 7.914 4.601 -3.838 1.00 31.04 C ATOM 393 CD LYS A 26 7.655 3.682 -5.034 1.00 3.31 C ATOM 394 CE LYS A 26 8.927 3.391 -5.820 1.00 23.51 C ATOM 395 NZ LYS A 26 9.495 4.618 -6.433 1.00 34.51 N ATOM 0 H LYS A 26 5.533 2.801 -4.045 1.00 41.50 H new ATOM 0 HA LYS A 26 6.756 3.461 -1.463 1.00 31.01 H new ATOM 0 HB2 LYS A 26 5.874 5.266 -3.766 1.00 72.30 H new ATOM 0 HB3 LYS A 26 6.835 5.754 -2.384 1.00 72.30 H new ATOM 0 HG2 LYS A 26 8.367 5.529 -4.187 1.00 31.04 H new ATOM 0 HG3 LYS A 26 8.632 4.128 -3.168 1.00 31.04 H new ATOM 0 HD2 LYS A 26 7.224 2.744 -4.683 1.00 3.31 H new ATOM 0 HD3 LYS A 26 6.920 4.144 -5.693 1.00 3.31 H new ATOM 0 HE2 LYS A 26 9.667 2.940 -5.158 1.00 23.51 H new ATOM 0 HE3 LYS A 26 8.712 2.662 -6.601 1.00 23.51 H new ATOM 0 HZ1 LYS A 26 10.232 4.355 -7.118 1.00 34.51 H new ATOM 0 HZ2 LYS A 26 8.741 5.143 -6.920 1.00 34.51 H new ATOM 0 HZ3 LYS A 26 9.910 5.217 -5.691 1.00 34.51 H new ATOM 409 N THR A 27 4.805 4.568 -0.298 1.00 62.02 N ATOM 410 CA THR A 27 3.633 5.108 0.416 1.00 14.43 C ATOM 411 C THR A 27 3.003 6.280 -0.357 1.00 32.44 C ATOM 412 O THR A 27 1.781 6.420 -0.413 1.00 3.40 O ATOM 413 CB THR A 27 4.004 5.593 1.842 1.00 43.11 C ATOM 414 OG1 THR A 27 4.557 4.512 2.610 1.00 63.01 O ATOM 415 CG2 THR A 27 2.787 6.157 2.574 1.00 51.31 C ATOM 0 H THR A 27 5.651 4.507 0.269 1.00 62.02 H new ATOM 0 HA THR A 27 2.914 4.293 0.493 1.00 14.43 H new ATOM 0 HB THR A 27 4.745 6.385 1.735 1.00 43.11 H new ATOM 0 HG1 THR A 27 4.492 3.680 2.097 1.00 63.01 H new ATOM 0 HG21 THR A 27 3.082 6.488 3.570 1.00 51.31 H new ATOM 0 HG22 THR A 27 2.386 7.002 2.015 1.00 51.31 H new ATOM 0 HG23 THR A 27 2.024 5.384 2.660 1.00 51.31 H new ATOM 423 N ARG A 28 3.856 7.116 -0.951 1.00 1.13 N ATOM 424 CA ARG A 28 3.402 8.234 -1.785 1.00 45.44 C ATOM 425 C ARG A 28 2.584 7.729 -2.988 1.00 1.42 C ATOM 426 O ARG A 28 1.419 8.084 -3.150 1.00 43.22 O ATOM 427 CB ARG A 28 4.609 9.049 -2.279 1.00 35.25 C ATOM 428 CG ARG A 28 5.483 9.610 -1.159 1.00 51.43 C ATOM 429 CD ARG A 28 4.759 10.678 -0.346 1.00 71.03 C ATOM 430 NE ARG A 28 5.571 11.156 0.772 1.00 70.30 N ATOM 431 CZ ARG A 28 5.452 12.340 1.319 1.00 42.32 C ATOM 432 NH1 ARG A 28 4.627 13.213 0.842 1.00 64.34 N ATOM 433 NH2 ARG A 28 6.186 12.656 2.334 1.00 31.23 N ATOM 0 H ARG A 28 4.870 7.041 -0.870 1.00 1.13 H new ATOM 0 HA ARG A 28 2.761 8.872 -1.177 1.00 45.44 H new ATOM 0 HB2 ARG A 28 5.222 8.417 -2.922 1.00 35.25 H new ATOM 0 HB3 ARG A 28 4.250 9.875 -2.893 1.00 35.25 H new ATOM 0 HG2 ARG A 28 5.790 8.799 -0.499 1.00 51.43 H new ATOM 0 HG3 ARG A 28 6.391 10.034 -1.587 1.00 51.43 H new ATOM 0 HD2 ARG A 28 4.504 11.517 -0.994 1.00 71.03 H new ATOM 0 HD3 ARG A 28 3.822 10.272 0.034 1.00 71.03 H new ATOM 0 HE ARG A 28 6.277 10.525 1.151 1.00 70.30 H new ATOM 0 HH11 ARG A 28 4.057 12.984 0.028 1.00 64.34 H new ATOM 0 HH12 ARG A 28 4.546 14.131 1.280 1.00 64.34 H new ATOM 0 HH21 ARG A 28 6.856 11.984 2.708 1.00 31.23 H new ATOM 0 HH22 ARG A 28 6.095 13.577 2.762 1.00 31.23 H new ATOM 447 N ASP A 29 3.208 6.879 -3.810 1.00 60.31 N ATOM 448 CA ASP A 29 2.560 6.307 -5.000 1.00 32.54 C ATOM 449 C ASP A 29 1.194 5.683 -4.649 1.00 32.21 C ATOM 450 O ASP A 29 0.193 5.916 -5.330 1.00 10.11 O ATOM 451 CB ASP A 29 3.481 5.246 -5.622 1.00 64.40 C ATOM 452 CG ASP A 29 3.010 4.780 -6.992 1.00 52.12 C ATOM 453 OD1 ASP A 29 2.115 3.911 -7.063 1.00 24.30 O ATOM 454 OD2 ASP A 29 3.544 5.275 -8.009 1.00 31.53 O ATOM 0 H ASP A 29 4.170 6.568 -3.673 1.00 60.31 H new ATOM 0 HA ASP A 29 2.385 7.109 -5.717 1.00 32.54 H new ATOM 0 HB2 ASP A 29 4.488 5.653 -5.709 1.00 64.40 H new ATOM 0 HB3 ASP A 29 3.541 4.388 -4.953 1.00 64.40 H new ATOM 459 N ILE A 30 1.166 4.903 -3.572 1.00 34.22 N ATOM 460 CA ILE A 30 -0.073 4.279 -3.094 1.00 71.21 C ATOM 461 C ILE A 30 -1.129 5.333 -2.726 1.00 61.03 C ATOM 462 O ILE A 30 -2.297 5.197 -3.080 1.00 41.24 O ATOM 463 CB ILE A 30 0.199 3.374 -1.864 1.00 42.00 C ATOM 464 CG1 ILE A 30 1.176 2.245 -2.239 1.00 62.21 C ATOM 465 CG2 ILE A 30 -1.109 2.803 -1.313 1.00 61.34 C ATOM 466 CD1 ILE A 30 1.598 1.379 -1.068 1.00 74.31 C ATOM 0 H ILE A 30 1.988 4.685 -3.009 1.00 34.22 H new ATOM 0 HA ILE A 30 -0.458 3.669 -3.911 1.00 71.21 H new ATOM 0 HB ILE A 30 0.657 3.979 -1.082 1.00 42.00 H new ATOM 0 HG12 ILE A 30 0.711 1.613 -2.996 1.00 62.21 H new ATOM 0 HG13 ILE A 30 2.065 2.684 -2.692 1.00 62.21 H new ATOM 0 HG21 ILE A 30 -0.896 2.171 -0.451 1.00 61.34 H new ATOM 0 HG22 ILE A 30 -1.764 3.620 -1.011 1.00 61.34 H new ATOM 0 HG23 ILE A 30 -1.601 2.210 -2.084 1.00 61.34 H new ATOM 0 HD11 ILE A 30 2.286 0.608 -1.415 1.00 74.31 H new ATOM 0 HD12 ILE A 30 2.093 1.996 -0.319 1.00 74.31 H new ATOM 0 HD13 ILE A 30 0.719 0.909 -0.627 1.00 74.31 H new ATOM 478 N ALA A 31 -0.712 6.382 -2.019 1.00 2.14 N ATOM 479 CA ALA A 31 -1.624 7.461 -1.622 1.00 3.41 C ATOM 480 C ALA A 31 -2.264 8.138 -2.842 1.00 2.33 C ATOM 481 O ALA A 31 -3.483 8.333 -2.890 1.00 61.32 O ATOM 482 CB ALA A 31 -0.891 8.491 -0.772 1.00 41.25 C ATOM 0 H ALA A 31 0.251 6.511 -1.708 1.00 2.14 H new ATOM 0 HA ALA A 31 -2.424 7.016 -1.030 1.00 3.41 H new ATOM 0 HB1 ALA A 31 -1.581 9.284 -0.486 1.00 41.25 H new ATOM 0 HB2 ALA A 31 -0.499 8.010 0.124 1.00 41.25 H new ATOM 0 HB3 ALA A 31 -0.067 8.916 -1.345 1.00 41.25 H new ATOM 488 N ASP A 32 -1.438 8.486 -3.827 1.00 33.31 N ATOM 489 CA ASP A 32 -1.918 9.100 -5.066 1.00 20.44 C ATOM 490 C ASP A 32 -2.875 8.170 -5.834 1.00 64.25 C ATOM 491 O ASP A 32 -3.990 8.560 -6.178 1.00 30.45 O ATOM 492 CB ASP A 32 -0.731 9.483 -5.958 1.00 61.10 C ATOM 493 CG ASP A 32 0.063 10.649 -5.394 1.00 22.31 C ATOM 494 OD1 ASP A 32 0.910 10.432 -4.506 1.00 41.42 O ATOM 495 OD2 ASP A 32 -0.174 11.799 -5.826 1.00 1.14 O ATOM 0 H ASP A 32 -0.427 8.353 -3.791 1.00 33.31 H new ATOM 0 HA ASP A 32 -2.475 9.997 -4.795 1.00 20.44 H new ATOM 0 HB2 ASP A 32 -0.074 8.621 -6.074 1.00 61.10 H new ATOM 0 HB3 ASP A 32 -1.095 9.742 -6.952 1.00 61.10 H new ATOM 500 N ALA A 33 -2.433 6.939 -6.086 1.00 74.05 N ATOM 501 CA ALA A 33 -3.228 5.964 -6.848 1.00 10.52 C ATOM 502 C ALA A 33 -4.519 5.557 -6.112 1.00 22.54 C ATOM 503 O ALA A 33 -5.563 5.360 -6.736 1.00 2.22 O ATOM 504 CB ALA A 33 -2.383 4.731 -7.153 1.00 62.43 C ATOM 0 H ALA A 33 -1.527 6.588 -5.775 1.00 74.05 H new ATOM 0 HA ALA A 33 -3.528 6.443 -7.780 1.00 10.52 H new ATOM 0 HB1 ALA A 33 -2.978 4.013 -7.717 1.00 62.43 H new ATOM 0 HB2 ALA A 33 -1.513 5.023 -7.741 1.00 62.43 H new ATOM 0 HB3 ALA A 33 -2.054 4.275 -6.219 1.00 62.43 H new ATOM 510 N ALA A 34 -4.441 5.426 -4.789 1.00 41.42 N ATOM 511 CA ALA A 34 -5.602 5.031 -3.978 1.00 4.11 C ATOM 512 C ALA A 34 -6.589 6.191 -3.791 1.00 43.23 C ATOM 513 O ALA A 34 -7.804 5.985 -3.777 1.00 52.32 O ATOM 514 CB ALA A 34 -5.150 4.499 -2.620 1.00 33.51 C ATOM 0 H ALA A 34 -3.589 5.586 -4.252 1.00 41.42 H new ATOM 0 HA ALA A 34 -6.121 4.238 -4.517 1.00 4.11 H new ATOM 0 HB1 ALA A 34 -6.022 4.211 -2.033 1.00 33.51 H new ATOM 0 HB2 ALA A 34 -4.508 3.630 -2.765 1.00 33.51 H new ATOM 0 HB3 ALA A 34 -4.597 5.275 -2.091 1.00 33.51 H new ATOM 520 N GLY A 35 -6.057 7.406 -3.667 1.00 51.11 N ATOM 521 CA GLY A 35 -6.891 8.576 -3.417 1.00 42.24 C ATOM 522 C GLY A 35 -7.068 8.866 -1.930 1.00 50.31 C ATOM 523 O GLY A 35 -8.111 9.360 -1.507 1.00 2.34 O ATOM 0 H GLY A 35 -5.059 7.603 -3.735 1.00 51.11 H new ATOM 0 HA2 GLY A 35 -6.446 9.445 -3.902 1.00 42.24 H new ATOM 0 HA3 GLY A 35 -7.870 8.424 -3.872 1.00 42.24 H new ATOM 527 N LEU A 36 -6.038 8.571 -1.137 1.00 55.44 N ATOM 528 CA LEU A 36 -6.095 8.755 0.320 1.00 4.01 C ATOM 529 C LEU A 36 -5.017 9.734 0.812 1.00 74.33 C ATOM 530 O LEU A 36 -4.136 10.147 0.055 1.00 63.52 O ATOM 531 CB LEU A 36 -5.921 7.408 1.037 1.00 0.32 C ATOM 532 CG LEU A 36 -6.967 6.332 0.706 1.00 2.43 C ATOM 533 CD1 LEU A 36 -6.698 5.060 1.508 1.00 71.53 C ATOM 534 CD2 LEU A 36 -8.378 6.852 0.974 1.00 20.42 C ATOM 0 H LEU A 36 -5.150 8.202 -1.477 1.00 55.44 H new ATOM 0 HA LEU A 36 -7.074 9.174 0.554 1.00 4.01 H new ATOM 0 HB2 LEU A 36 -4.934 7.014 0.795 1.00 0.32 H new ATOM 0 HB3 LEU A 36 -5.938 7.586 2.112 1.00 0.32 H new ATOM 0 HG LEU A 36 -6.889 6.091 -0.354 1.00 2.43 H new ATOM 0 HD11 LEU A 36 -7.448 4.309 1.261 1.00 71.53 H new ATOM 0 HD12 LEU A 36 -5.707 4.678 1.262 1.00 71.53 H new ATOM 0 HD13 LEU A 36 -6.746 5.285 2.574 1.00 71.53 H new ATOM 0 HD21 LEU A 36 -9.104 6.075 0.733 1.00 20.42 H new ATOM 0 HD22 LEU A 36 -8.472 7.123 2.025 1.00 20.42 H new ATOM 0 HD23 LEU A 36 -8.566 7.729 0.355 1.00 20.42 H new ATOM 546 N SER A 37 -5.097 10.095 2.090 1.00 41.42 N ATOM 547 CA SER A 37 -4.115 10.997 2.712 1.00 12.25 C ATOM 548 C SER A 37 -2.852 10.232 3.134 1.00 45.35 C ATOM 549 O SER A 37 -2.931 9.068 3.527 1.00 62.03 O ATOM 550 CB SER A 37 -4.735 11.690 3.933 1.00 52.13 C ATOM 551 OG SER A 37 -5.914 12.399 3.584 1.00 43.34 O ATOM 0 H SER A 37 -5.832 9.779 2.722 1.00 41.42 H new ATOM 0 HA SER A 37 -3.832 11.748 1.975 1.00 12.25 H new ATOM 0 HB2 SER A 37 -4.968 10.947 4.695 1.00 52.13 H new ATOM 0 HB3 SER A 37 -4.011 12.378 4.369 1.00 52.13 H new ATOM 0 HG SER A 37 -6.286 12.828 4.383 1.00 43.34 H new ATOM 557 N ILE A 38 -1.694 10.891 3.072 1.00 12.33 N ATOM 558 CA ILE A 38 -0.401 10.243 3.363 1.00 64.31 C ATOM 559 C ILE A 38 -0.397 9.488 4.709 1.00 75.32 C ATOM 560 O ILE A 38 -0.156 8.277 4.750 1.00 52.12 O ATOM 561 CB ILE A 38 0.761 11.274 3.352 1.00 25.15 C ATOM 562 CG1 ILE A 38 0.883 11.928 1.965 1.00 11.34 C ATOM 563 CG2 ILE A 38 2.083 10.616 3.750 1.00 54.22 C ATOM 564 CD1 ILE A 38 1.212 10.949 0.857 1.00 2.24 C ATOM 0 H ILE A 38 -1.619 11.877 2.822 1.00 12.33 H new ATOM 0 HA ILE A 38 -0.251 9.512 2.568 1.00 64.31 H new ATOM 0 HB ILE A 38 0.535 12.048 4.086 1.00 25.15 H new ATOM 0 HG12 ILE A 38 -0.054 12.431 1.727 1.00 11.34 H new ATOM 0 HG13 ILE A 38 1.657 12.695 2.002 1.00 11.34 H new ATOM 0 HG21 ILE A 38 2.879 11.360 3.734 1.00 54.22 H new ATOM 0 HG22 ILE A 38 1.995 10.200 4.754 1.00 54.22 H new ATOM 0 HG23 ILE A 38 2.318 9.818 3.046 1.00 54.22 H new ATOM 0 HD11 ILE A 38 1.282 11.482 -0.091 1.00 2.24 H new ATOM 0 HD12 ILE A 38 2.164 10.463 1.071 1.00 2.24 H new ATOM 0 HD13 ILE A 38 0.427 10.196 0.792 1.00 2.24 H new ATOM 576 N TYR A 39 -0.668 10.196 5.806 1.00 51.43 N ATOM 577 CA TYR A 39 -0.659 9.581 7.141 1.00 2.43 C ATOM 578 C TYR A 39 -1.725 8.482 7.257 1.00 75.32 C ATOM 579 O TYR A 39 -1.540 7.491 7.965 1.00 13.44 O ATOM 580 CB TYR A 39 -0.870 10.651 8.222 1.00 24.04 C ATOM 581 CG TYR A 39 -0.850 10.113 9.642 1.00 44.41 C ATOM 582 CD1 TYR A 39 0.334 9.668 10.219 1.00 43.34 C ATOM 583 CD2 TYR A 39 -2.015 10.048 10.401 1.00 44.11 C ATOM 584 CE1 TYR A 39 0.358 9.178 11.510 1.00 65.30 C ATOM 585 CE2 TYR A 39 -1.997 9.559 11.692 1.00 13.00 C ATOM 586 CZ TYR A 39 -0.810 9.125 12.241 1.00 54.22 C ATOM 587 OH TYR A 39 -0.788 8.639 13.527 1.00 12.25 O ATOM 0 H TYR A 39 -0.896 11.190 5.801 1.00 51.43 H new ATOM 0 HA TYR A 39 0.316 9.116 7.291 1.00 2.43 H new ATOM 0 HB2 TYR A 39 -0.094 11.410 8.122 1.00 24.04 H new ATOM 0 HB3 TYR A 39 -1.825 11.146 8.046 1.00 24.04 H new ATOM 0 HD1 TYR A 39 1.250 9.706 9.648 1.00 43.34 H new ATOM 0 HD2 TYR A 39 -2.948 10.385 9.973 1.00 44.11 H new ATOM 0 HE1 TYR A 39 1.286 8.838 11.945 1.00 65.30 H new ATOM 0 HE2 TYR A 39 -2.909 9.517 12.269 1.00 13.00 H new ATOM 0 HH TYR A 39 -1.692 8.670 13.904 1.00 12.25 H new ATOM 597 N GLN A 40 -2.835 8.661 6.547 1.00 12.44 N ATOM 598 CA GLN A 40 -3.892 7.644 6.485 1.00 12.31 C ATOM 599 C GLN A 40 -3.347 6.341 5.872 1.00 64.52 C ATOM 600 O GLN A 40 -3.574 5.245 6.388 1.00 74.22 O ATOM 601 CB GLN A 40 -5.069 8.172 5.648 1.00 21.31 C ATOM 602 CG GLN A 40 -6.330 7.315 5.722 1.00 33.10 C ATOM 603 CD GLN A 40 -7.428 7.796 4.780 1.00 21.11 C ATOM 604 OE1 GLN A 40 -7.499 8.970 4.437 1.00 63.11 O ATOM 605 NE2 GLN A 40 -8.306 6.896 4.375 1.00 43.01 N ATOM 0 H GLN A 40 -3.031 9.502 6.003 1.00 12.44 H new ATOM 0 HA GLN A 40 -4.239 7.431 7.496 1.00 12.31 H new ATOM 0 HB2 GLN A 40 -5.311 9.182 5.980 1.00 21.31 H new ATOM 0 HB3 GLN A 40 -4.755 8.245 4.607 1.00 21.31 H new ATOM 0 HG2 GLN A 40 -6.077 6.283 5.480 1.00 33.10 H new ATOM 0 HG3 GLN A 40 -6.707 7.320 6.745 1.00 33.10 H new ATOM 0 HE21 GLN A 40 -8.219 5.926 4.679 1.00 43.01 H new ATOM 0 HE22 GLN A 40 -9.071 7.171 3.759 1.00 43.01 H new ATOM 614 N VAL A 41 -2.600 6.482 4.777 1.00 45.34 N ATOM 615 CA VAL A 41 -2.011 5.334 4.082 1.00 73.32 C ATOM 616 C VAL A 41 -1.013 4.576 4.980 1.00 61.22 C ATOM 617 O VAL A 41 -0.940 3.348 4.926 1.00 64.30 O ATOM 618 CB VAL A 41 -1.317 5.777 2.770 1.00 20.51 C ATOM 619 CG1 VAL A 41 -0.686 4.592 2.043 1.00 13.32 C ATOM 620 CG2 VAL A 41 -2.311 6.495 1.861 1.00 61.21 C ATOM 0 H VAL A 41 -2.387 7.383 4.350 1.00 45.34 H new ATOM 0 HA VAL A 41 -2.827 4.654 3.835 1.00 73.32 H new ATOM 0 HB VAL A 41 -0.516 6.468 3.032 1.00 20.51 H new ATOM 0 HG11 VAL A 41 -0.208 4.940 1.127 1.00 13.32 H new ATOM 0 HG12 VAL A 41 0.060 4.125 2.687 1.00 13.32 H new ATOM 0 HG13 VAL A 41 -1.458 3.864 1.795 1.00 13.32 H new ATOM 0 HG21 VAL A 41 -1.809 6.801 0.943 1.00 61.21 H new ATOM 0 HG22 VAL A 41 -3.134 5.822 1.618 1.00 61.21 H new ATOM 0 HG23 VAL A 41 -2.701 7.375 2.372 1.00 61.21 H new ATOM 630 N ARG A 42 -0.253 5.308 5.808 1.00 71.55 N ATOM 631 CA ARG A 42 0.629 4.673 6.811 1.00 1.33 C ATOM 632 C ARG A 42 -0.115 3.577 7.590 1.00 61.34 C ATOM 633 O ARG A 42 0.333 2.432 7.663 1.00 51.23 O ATOM 634 CB ARG A 42 1.164 5.712 7.820 1.00 40.22 C ATOM 635 CG ARG A 42 2.475 6.396 7.428 1.00 73.42 C ATOM 636 CD ARG A 42 2.352 7.250 6.171 1.00 44.12 C ATOM 637 NE ARG A 42 3.120 8.491 6.285 1.00 24.34 N ATOM 638 CZ ARG A 42 4.358 8.649 5.892 1.00 2.34 C ATOM 639 NH1 ARG A 42 5.009 7.688 5.320 1.00 24.40 N ATOM 640 NH2 ARG A 42 4.938 9.788 6.068 1.00 42.43 N ATOM 0 H ARG A 42 -0.227 6.328 5.808 1.00 71.55 H new ATOM 0 HA ARG A 42 1.462 4.231 6.264 1.00 1.33 H new ATOM 0 HB2 ARG A 42 0.403 6.479 7.963 1.00 40.22 H new ATOM 0 HB3 ARG A 42 1.305 5.219 8.782 1.00 40.22 H new ATOM 0 HG2 ARG A 42 2.812 7.022 8.254 1.00 73.42 H new ATOM 0 HG3 ARG A 42 3.241 5.637 7.271 1.00 73.42 H new ATOM 0 HD2 ARG A 42 2.703 6.682 5.309 1.00 44.12 H new ATOM 0 HD3 ARG A 42 1.303 7.486 5.992 1.00 44.12 H new ATOM 0 HE ARG A 42 2.653 9.296 6.704 1.00 24.34 H new ATOM 0 HH11 ARG A 42 4.558 6.786 5.168 1.00 24.40 H new ATOM 0 HH12 ARG A 42 5.974 7.832 5.021 1.00 24.40 H new ATOM 0 HH21 ARG A 42 4.432 10.555 6.510 1.00 42.43 H new ATOM 0 HH22 ARG A 42 5.903 9.921 5.765 1.00 42.43 H new ATOM 654 N LEU A 43 -1.263 3.948 8.150 1.00 43.32 N ATOM 655 CA LEU A 43 -2.069 3.037 8.966 1.00 24.33 C ATOM 656 C LEU A 43 -2.511 1.804 8.164 1.00 72.32 C ATOM 657 O LEU A 43 -2.361 0.669 8.618 1.00 60.55 O ATOM 658 CB LEU A 43 -3.293 3.781 9.518 1.00 51.43 C ATOM 659 CG LEU A 43 -2.974 5.051 10.323 1.00 71.51 C ATOM 660 CD1 LEU A 43 -4.256 5.725 10.806 1.00 13.42 C ATOM 661 CD2 LEU A 43 -2.052 4.729 11.498 1.00 73.44 C ATOM 0 H LEU A 43 -1.661 4.882 8.054 1.00 43.32 H new ATOM 0 HA LEU A 43 -1.453 2.687 9.795 1.00 24.33 H new ATOM 0 HB2 LEU A 43 -3.941 4.051 8.684 1.00 51.43 H new ATOM 0 HB3 LEU A 43 -3.858 3.099 10.153 1.00 51.43 H new ATOM 0 HG LEU A 43 -2.455 5.748 9.666 1.00 71.51 H new ATOM 0 HD11 LEU A 43 -4.004 6.621 11.373 1.00 13.42 H new ATOM 0 HD12 LEU A 43 -4.869 5.999 9.947 1.00 13.42 H new ATOM 0 HD13 LEU A 43 -4.811 5.037 11.443 1.00 13.42 H new ATOM 0 HD21 LEU A 43 -1.839 5.642 12.054 1.00 73.44 H new ATOM 0 HD22 LEU A 43 -2.539 4.009 12.156 1.00 73.44 H new ATOM 0 HD23 LEU A 43 -1.120 4.306 11.124 1.00 73.44 H new ATOM 673 N TYR A 44 -3.049 2.038 6.966 1.00 32.31 N ATOM 674 CA TYR A 44 -3.493 0.942 6.090 1.00 1.23 C ATOM 675 C TYR A 44 -2.348 -0.041 5.779 1.00 61.43 C ATOM 676 O TYR A 44 -2.496 -1.254 5.937 1.00 22.11 O ATOM 677 CB TYR A 44 -4.067 1.495 4.775 1.00 64.31 C ATOM 678 CG TYR A 44 -5.426 2.168 4.906 1.00 74.42 C ATOM 679 CD1 TYR A 44 -5.636 3.194 5.819 1.00 35.54 C ATOM 680 CD2 TYR A 44 -6.498 1.776 4.108 1.00 25.31 C ATOM 681 CE1 TYR A 44 -6.868 3.809 5.933 1.00 32.24 C ATOM 682 CE2 TYR A 44 -7.732 2.390 4.214 1.00 43.41 C ATOM 683 CZ TYR A 44 -7.912 3.407 5.126 1.00 10.30 C ATOM 684 OH TYR A 44 -9.136 4.027 5.231 1.00 31.23 O ATOM 0 H TYR A 44 -3.189 2.971 6.577 1.00 32.31 H new ATOM 0 HA TYR A 44 -4.273 0.401 6.626 1.00 1.23 H new ATOM 0 HB2 TYR A 44 -3.360 2.213 4.360 1.00 64.31 H new ATOM 0 HB3 TYR A 44 -4.149 0.678 4.058 1.00 64.31 H new ATOM 0 HD1 TYR A 44 -4.822 3.517 6.451 1.00 35.54 H new ATOM 0 HD2 TYR A 44 -6.363 0.978 3.393 1.00 25.31 H new ATOM 0 HE1 TYR A 44 -7.013 4.602 6.652 1.00 32.24 H new ATOM 0 HE2 TYR A 44 -8.551 2.074 3.585 1.00 43.41 H new ATOM 0 HH TYR A 44 -9.762 3.626 4.592 1.00 31.23 H new ATOM 694 N LEU A 45 -1.201 0.493 5.353 1.00 5.22 N ATOM 695 CA LEU A 45 -0.059 -0.341 4.949 1.00 35.32 C ATOM 696 C LEU A 45 0.477 -1.181 6.117 1.00 51.32 C ATOM 697 O LEU A 45 0.716 -2.383 5.975 1.00 60.33 O ATOM 698 CB LEU A 45 1.072 0.531 4.379 1.00 25.24 C ATOM 699 CG LEU A 45 0.695 1.390 3.160 1.00 44.34 C ATOM 700 CD1 LEU A 45 1.915 2.131 2.624 1.00 3.41 C ATOM 701 CD2 LEU A 45 0.051 0.544 2.065 1.00 50.45 C ATOM 0 H LEU A 45 -1.035 1.497 5.278 1.00 5.22 H new ATOM 0 HA LEU A 45 -0.417 -1.023 4.177 1.00 35.32 H new ATOM 0 HB2 LEU A 45 1.432 1.190 5.169 1.00 25.24 H new ATOM 0 HB3 LEU A 45 1.903 -0.118 4.102 1.00 25.24 H new ATOM 0 HG LEU A 45 -0.039 2.128 3.485 1.00 44.34 H new ATOM 0 HD11 LEU A 45 1.626 2.732 1.762 1.00 3.41 H new ATOM 0 HD12 LEU A 45 2.317 2.781 3.402 1.00 3.41 H new ATOM 0 HD13 LEU A 45 2.676 1.410 2.325 1.00 3.41 H new ATOM 0 HD21 LEU A 45 -0.204 1.179 1.217 1.00 50.45 H new ATOM 0 HD22 LEU A 45 0.750 -0.228 1.743 1.00 50.45 H new ATOM 0 HD23 LEU A 45 -0.854 0.075 2.452 1.00 50.45 H new ATOM 713 N GLU A 46 0.657 -0.547 7.271 1.00 31.14 N ATOM 714 CA GLU A 46 1.172 -1.245 8.453 1.00 12.54 C ATOM 715 C GLU A 46 0.242 -2.388 8.889 1.00 53.04 C ATOM 716 O GLU A 46 0.708 -3.474 9.233 1.00 55.05 O ATOM 717 CB GLU A 46 1.388 -0.264 9.611 1.00 32.15 C ATOM 718 CG GLU A 46 2.538 0.714 9.378 1.00 71.31 C ATOM 719 CD GLU A 46 2.853 1.563 10.600 1.00 43.55 C ATOM 720 OE1 GLU A 46 2.936 0.999 11.714 1.00 50.42 O ATOM 721 OE2 GLU A 46 3.040 2.792 10.460 1.00 74.24 O ATOM 0 H GLU A 46 0.457 0.442 7.417 1.00 31.14 H new ATOM 0 HA GLU A 46 2.132 -1.683 8.179 1.00 12.54 H new ATOM 0 HB2 GLU A 46 0.470 0.300 9.774 1.00 32.15 H new ATOM 0 HB3 GLU A 46 1.581 -0.829 10.523 1.00 32.15 H new ATOM 0 HG2 GLU A 46 3.429 0.156 9.090 1.00 71.31 H new ATOM 0 HG3 GLU A 46 2.288 1.368 8.543 1.00 71.31 H new ATOM 728 N GLN A 47 -1.070 -2.152 8.862 1.00 52.41 N ATOM 729 CA GLN A 47 -2.040 -3.202 9.196 1.00 74.45 C ATOM 730 C GLN A 47 -2.003 -4.345 8.168 1.00 73.53 C ATOM 731 O GLN A 47 -2.086 -5.523 8.530 1.00 43.15 O ATOM 732 CB GLN A 47 -3.455 -2.619 9.296 1.00 21.10 C ATOM 733 CG GLN A 47 -3.600 -1.579 10.404 1.00 63.02 C ATOM 734 CD GLN A 47 -5.035 -1.136 10.625 1.00 25.53 C ATOM 735 OE1 GLN A 47 -5.849 -1.120 9.706 1.00 63.15 O ATOM 736 NE2 GLN A 47 -5.357 -0.773 11.850 1.00 44.22 N ATOM 0 H GLN A 47 -1.485 -1.254 8.615 1.00 52.41 H new ATOM 0 HA GLN A 47 -1.762 -3.613 10.166 1.00 74.45 H new ATOM 0 HB2 GLN A 47 -3.722 -2.164 8.342 1.00 21.10 H new ATOM 0 HB3 GLN A 47 -4.163 -3.429 9.472 1.00 21.10 H new ATOM 0 HG2 GLN A 47 -3.207 -1.991 11.333 1.00 63.02 H new ATOM 0 HG3 GLN A 47 -2.992 -0.709 10.158 1.00 63.02 H new ATOM 0 HE21 GLN A 47 -4.656 -0.798 12.590 1.00 44.22 H new ATOM 0 HE22 GLN A 47 -6.307 -0.467 12.058 1.00 44.22 H new ATOM 745 N LEU A 48 -1.865 -3.993 6.889 1.00 33.11 N ATOM 746 CA LEU A 48 -1.714 -4.997 5.826 1.00 52.43 C ATOM 747 C LEU A 48 -0.440 -5.831 6.029 1.00 24.44 C ATOM 748 O LEU A 48 -0.383 -6.998 5.649 1.00 20.35 O ATOM 749 CB LEU A 48 -1.698 -4.326 4.445 1.00 34.42 C ATOM 750 CG LEU A 48 -3.033 -3.698 4.005 1.00 55.34 C ATOM 751 CD1 LEU A 48 -2.893 -3.009 2.649 1.00 74.31 C ATOM 752 CD2 LEU A 48 -4.138 -4.754 3.962 1.00 20.52 C ATOM 0 H LEU A 48 -1.854 -3.027 6.562 1.00 33.11 H new ATOM 0 HA LEU A 48 -2.571 -5.668 5.877 1.00 52.43 H new ATOM 0 HB2 LEU A 48 -0.932 -3.550 4.445 1.00 34.42 H new ATOM 0 HB3 LEU A 48 -1.401 -5.067 3.702 1.00 34.42 H new ATOM 0 HG LEU A 48 -3.309 -2.942 4.740 1.00 55.34 H new ATOM 0 HD11 LEU A 48 -3.850 -2.574 2.361 1.00 74.31 H new ATOM 0 HD12 LEU A 48 -2.142 -2.222 2.717 1.00 74.31 H new ATOM 0 HD13 LEU A 48 -2.587 -3.739 1.900 1.00 74.31 H new ATOM 0 HD21 LEU A 48 -5.073 -4.290 3.649 1.00 20.52 H new ATOM 0 HD22 LEU A 48 -3.866 -5.536 3.253 1.00 20.52 H new ATOM 0 HD23 LEU A 48 -4.264 -5.190 4.953 1.00 20.52 H new ATOM 764 N HIS A 49 0.586 -5.228 6.624 1.00 15.51 N ATOM 765 CA HIS A 49 1.795 -5.969 7.004 1.00 61.30 C ATOM 766 C HIS A 49 1.482 -7.012 8.089 1.00 44.43 C ATOM 767 O HIS A 49 1.930 -8.159 8.013 1.00 54.31 O ATOM 768 CB HIS A 49 2.889 -5.008 7.496 1.00 10.50 C ATOM 769 CG HIS A 49 4.082 -5.701 8.094 1.00 4.54 C ATOM 770 ND1 HIS A 49 4.941 -6.493 7.363 1.00 73.52 N ATOM 771 CD2 HIS A 49 4.542 -5.734 9.368 1.00 53.32 C ATOM 772 CE1 HIS A 49 5.873 -6.978 8.158 1.00 73.41 C ATOM 773 NE2 HIS A 49 5.658 -6.536 9.378 1.00 43.52 N ATOM 0 H HIS A 49 0.609 -4.235 6.854 1.00 15.51 H new ATOM 0 HA HIS A 49 2.159 -6.490 6.119 1.00 61.30 H new ATOM 0 HB2 HIS A 49 3.220 -4.391 6.661 1.00 10.50 H new ATOM 0 HB3 HIS A 49 2.461 -4.335 8.239 1.00 10.50 H new ATOM 0 HD1 HIS A 49 4.867 -6.675 6.362 1.00 73.52 H new ATOM 0 HD2 HIS A 49 4.112 -5.225 10.218 1.00 53.32 H new ATOM 0 HE1 HIS A 49 6.680 -7.630 7.858 1.00 73.41 H new ATOM 782 N ASP A 50 0.712 -6.603 9.095 1.00 43.03 N ATOM 783 CA ASP A 50 0.347 -7.478 10.214 1.00 62.20 C ATOM 784 C ASP A 50 -0.474 -8.702 9.757 1.00 23.35 C ATOM 785 O ASP A 50 -0.178 -9.841 10.132 1.00 23.21 O ATOM 786 CB ASP A 50 -0.447 -6.680 11.258 1.00 75.21 C ATOM 787 CG ASP A 50 0.312 -5.476 11.797 1.00 31.11 C ATOM 788 OD1 ASP A 50 1.553 -5.423 11.651 1.00 14.24 O ATOM 789 OD2 ASP A 50 -0.332 -4.580 12.385 1.00 4.51 O ATOM 0 H ASP A 50 0.324 -5.662 9.160 1.00 43.03 H new ATOM 0 HA ASP A 50 1.272 -7.852 10.652 1.00 62.20 H new ATOM 0 HB2 ASP A 50 -1.383 -6.342 10.813 1.00 75.21 H new ATOM 0 HB3 ASP A 50 -0.708 -7.338 12.087 1.00 75.21 H new ATOM 794 N VAL A 51 -1.500 -8.461 8.941 1.00 43.31 N ATOM 795 CA VAL A 51 -2.389 -9.535 8.471 1.00 45.43 C ATOM 796 C VAL A 51 -1.731 -10.430 7.397 1.00 74.11 C ATOM 797 O VAL A 51 -2.363 -11.345 6.866 1.00 21.14 O ATOM 798 CB VAL A 51 -3.722 -8.959 7.928 1.00 60.20 C ATOM 799 CG1 VAL A 51 -4.456 -8.182 9.022 1.00 62.40 C ATOM 800 CG2 VAL A 51 -3.480 -8.078 6.705 1.00 22.33 C ATOM 0 H VAL A 51 -1.740 -7.534 8.589 1.00 43.31 H new ATOM 0 HA VAL A 51 -2.593 -10.160 9.340 1.00 45.43 H new ATOM 0 HB VAL A 51 -4.352 -9.793 7.619 1.00 60.20 H new ATOM 0 HG11 VAL A 51 -5.389 -7.785 8.623 1.00 62.40 H new ATOM 0 HG12 VAL A 51 -4.673 -8.847 9.858 1.00 62.40 H new ATOM 0 HG13 VAL A 51 -3.830 -7.359 9.366 1.00 62.40 H new ATOM 0 HG21 VAL A 51 -4.431 -7.687 6.344 1.00 22.33 H new ATOM 0 HG22 VAL A 51 -2.827 -7.249 6.977 1.00 22.33 H new ATOM 0 HG23 VAL A 51 -3.009 -8.668 5.919 1.00 22.33 H new ATOM 810 N GLY A 52 -0.464 -10.166 7.082 1.00 3.50 N ATOM 811 CA GLY A 52 0.277 -11.037 6.169 1.00 1.51 C ATOM 812 C GLY A 52 0.103 -10.691 4.693 1.00 51.03 C ATOM 813 O GLY A 52 0.080 -11.580 3.835 1.00 2.43 O ATOM 0 H GLY A 52 0.065 -9.370 7.438 1.00 3.50 H new ATOM 0 HA2 GLY A 52 1.337 -10.989 6.419 1.00 1.51 H new ATOM 0 HA3 GLY A 52 -0.042 -12.067 6.329 1.00 1.51 H new ATOM 817 N VAL A 53 -0.020 -9.406 4.388 1.00 62.10 N ATOM 818 CA VAL A 53 -0.097 -8.945 2.997 1.00 3.04 C ATOM 819 C VAL A 53 1.200 -8.239 2.576 1.00 64.11 C ATOM 820 O VAL A 53 1.891 -8.680 1.656 1.00 4.32 O ATOM 821 CB VAL A 53 -1.297 -7.984 2.773 1.00 25.34 C ATOM 822 CG1 VAL A 53 -1.359 -7.513 1.320 1.00 30.25 C ATOM 823 CG2 VAL A 53 -2.610 -8.651 3.178 1.00 44.10 C ATOM 0 H VAL A 53 -0.069 -8.660 5.081 1.00 62.10 H new ATOM 0 HA VAL A 53 -0.242 -9.833 2.382 1.00 3.04 H new ATOM 0 HB VAL A 53 -1.147 -7.110 3.406 1.00 25.34 H new ATOM 0 HG11 VAL A 53 -2.208 -6.842 1.191 1.00 30.25 H new ATOM 0 HG12 VAL A 53 -0.438 -6.986 1.069 1.00 30.25 H new ATOM 0 HG13 VAL A 53 -1.475 -8.375 0.663 1.00 30.25 H new ATOM 0 HG21 VAL A 53 -3.436 -7.959 3.012 1.00 44.10 H new ATOM 0 HG22 VAL A 53 -2.762 -9.548 2.578 1.00 44.10 H new ATOM 0 HG23 VAL A 53 -2.570 -8.922 4.233 1.00 44.10 H new ATOM 833 N LEU A 54 1.537 -7.150 3.266 1.00 24.00 N ATOM 834 CA LEU A 54 2.696 -6.321 2.895 1.00 55.11 C ATOM 835 C LEU A 54 3.933 -6.591 3.772 1.00 12.24 C ATOM 836 O LEU A 54 3.841 -7.168 4.858 1.00 51.24 O ATOM 837 CB LEU A 54 2.326 -4.832 2.968 1.00 24.41 C ATOM 838 CG LEU A 54 1.161 -4.399 2.059 1.00 70.04 C ATOM 839 CD1 LEU A 54 0.915 -2.897 2.172 1.00 24.43 C ATOM 840 CD2 LEU A 54 1.427 -4.794 0.609 1.00 34.13 C ATOM 0 H LEU A 54 1.028 -6.817 4.085 1.00 24.00 H new ATOM 0 HA LEU A 54 2.960 -6.593 1.873 1.00 55.11 H new ATOM 0 HB2 LEU A 54 2.071 -4.588 3.999 1.00 24.41 H new ATOM 0 HB3 LEU A 54 3.206 -4.243 2.709 1.00 24.41 H new ATOM 0 HG LEU A 54 0.262 -4.918 2.393 1.00 70.04 H new ATOM 0 HD11 LEU A 54 0.088 -2.614 1.521 1.00 24.43 H new ATOM 0 HD12 LEU A 54 0.668 -2.645 3.203 1.00 24.43 H new ATOM 0 HD13 LEU A 54 1.813 -2.358 1.872 1.00 24.43 H new ATOM 0 HD21 LEU A 54 0.590 -4.478 -0.014 1.00 34.13 H new ATOM 0 HD22 LEU A 54 2.340 -4.311 0.262 1.00 34.13 H new ATOM 0 HD23 LEU A 54 1.541 -5.876 0.542 1.00 34.13 H new ATOM 852 N GLU A 55 5.085 -6.135 3.293 1.00 15.12 N ATOM 853 CA GLU A 55 6.358 -6.290 4.001 1.00 1.12 C ATOM 854 C GLU A 55 7.163 -4.980 3.943 1.00 41.20 C ATOM 855 O GLU A 55 7.124 -4.260 2.943 1.00 4.13 O ATOM 856 CB GLU A 55 7.168 -7.450 3.396 1.00 62.33 C ATOM 857 CG GLU A 55 8.492 -7.728 4.109 1.00 34.42 C ATOM 858 CD GLU A 55 8.310 -8.042 5.588 1.00 43.02 C ATOM 859 OE1 GLU A 55 7.961 -9.193 5.919 1.00 24.32 O ATOM 860 OE2 GLU A 55 8.500 -7.130 6.421 1.00 5.34 O ATOM 0 H GLU A 55 5.166 -5.646 2.402 1.00 15.12 H new ATOM 0 HA GLU A 55 6.152 -6.522 5.046 1.00 1.12 H new ATOM 0 HB2 GLU A 55 6.559 -8.354 3.418 1.00 62.33 H new ATOM 0 HB3 GLU A 55 7.372 -7.229 2.348 1.00 62.33 H new ATOM 0 HG2 GLU A 55 8.992 -8.566 3.623 1.00 34.42 H new ATOM 0 HG3 GLU A 55 9.145 -6.862 4.004 1.00 34.42 H new ATOM 867 N LYS A 56 7.892 -4.682 5.013 1.00 74.13 N ATOM 868 CA LYS A 56 8.608 -3.405 5.138 1.00 45.33 C ATOM 869 C LYS A 56 9.981 -3.435 4.443 1.00 41.04 C ATOM 870 O LYS A 56 10.691 -4.442 4.476 1.00 41.13 O ATOM 871 CB LYS A 56 8.791 -3.053 6.624 1.00 44.10 C ATOM 872 CG LYS A 56 9.629 -4.072 7.393 1.00 45.11 C ATOM 873 CD LYS A 56 9.838 -3.673 8.850 1.00 43.44 C ATOM 874 CE LYS A 56 10.782 -4.638 9.559 1.00 60.13 C ATOM 875 NZ LYS A 56 12.104 -4.721 8.879 1.00 3.21 N ATOM 0 H LYS A 56 8.007 -5.306 5.812 1.00 74.13 H new ATOM 0 HA LYS A 56 8.004 -2.644 4.643 1.00 45.33 H new ATOM 0 HB2 LYS A 56 9.263 -2.074 6.702 1.00 44.10 H new ATOM 0 HB3 LYS A 56 7.811 -2.972 7.093 1.00 44.10 H new ATOM 0 HG2 LYS A 56 9.140 -5.045 7.352 1.00 45.11 H new ATOM 0 HG3 LYS A 56 10.598 -4.182 6.907 1.00 45.11 H new ATOM 0 HD2 LYS A 56 10.244 -2.663 8.898 1.00 43.44 H new ATOM 0 HD3 LYS A 56 8.878 -3.655 9.366 1.00 43.44 H new ATOM 0 HE2 LYS A 56 10.924 -4.315 10.590 1.00 60.13 H new ATOM 0 HE3 LYS A 56 10.329 -5.629 9.594 1.00 60.13 H new ATOM 0 HZ1 LYS A 56 12.805 -5.128 9.531 1.00 3.21 H new ATOM 0 HZ2 LYS A 56 12.023 -5.325 8.036 1.00 3.21 H new ATOM 0 HZ3 LYS A 56 12.409 -3.768 8.595 1.00 3.21 H new ATOM 889 N VAL A 57 10.343 -2.322 3.806 1.00 13.22 N ATOM 890 CA VAL A 57 11.686 -2.143 3.242 1.00 43.42 C ATOM 891 C VAL A 57 12.365 -0.923 3.888 1.00 5.33 C ATOM 892 O VAL A 57 12.238 0.214 3.407 1.00 21.31 O ATOM 893 CB VAL A 57 11.640 -1.967 1.701 1.00 61.02 C ATOM 894 CG1 VAL A 57 13.047 -1.847 1.106 1.00 44.24 C ATOM 895 CG2 VAL A 57 10.867 -3.110 1.045 1.00 11.25 C ATOM 0 H VAL A 57 9.723 -1.525 3.666 1.00 13.22 H new ATOM 0 HA VAL A 57 12.263 -3.042 3.458 1.00 43.42 H new ATOM 0 HB VAL A 57 11.114 -1.035 1.492 1.00 61.02 H new ATOM 0 HG11 VAL A 57 12.976 -1.725 0.025 1.00 44.24 H new ATOM 0 HG12 VAL A 57 13.551 -0.982 1.536 1.00 44.24 H new ATOM 0 HG13 VAL A 57 13.616 -2.749 1.333 1.00 44.24 H new ATOM 0 HG21 VAL A 57 10.849 -2.964 -0.035 1.00 11.25 H new ATOM 0 HG22 VAL A 57 11.354 -4.058 1.275 1.00 11.25 H new ATOM 0 HG23 VAL A 57 9.846 -3.125 1.426 1.00 11.25 H new ATOM 1002 N LEU A 66 9.959 2.052 1.904 1.00 50.22 N ATOM 1003 CA LEU A 66 9.367 1.329 0.773 1.00 34.44 C ATOM 1004 C LEU A 66 8.586 0.102 1.268 1.00 2.43 C ATOM 1005 O LEU A 66 8.875 -0.436 2.339 1.00 62.34 O ATOM 1006 CB LEU A 66 10.459 0.907 -0.221 1.00 13.15 C ATOM 1007 CG LEU A 66 11.281 2.060 -0.822 1.00 0.30 C ATOM 1008 CD1 LEU A 66 12.350 1.520 -1.770 1.00 4.44 C ATOM 1009 CD2 LEU A 66 10.372 3.055 -1.541 1.00 74.34 C ATOM 0 HA LEU A 66 8.672 1.995 0.262 1.00 34.44 H new ATOM 0 HB2 LEU A 66 11.140 0.221 0.282 1.00 13.15 H new ATOM 0 HB3 LEU A 66 9.992 0.353 -1.035 1.00 13.15 H new ATOM 0 HG LEU A 66 11.780 2.585 -0.008 1.00 0.30 H new ATOM 0 HD11 LEU A 66 12.921 2.350 -2.185 1.00 4.44 H new ATOM 0 HD12 LEU A 66 13.020 0.856 -1.223 1.00 4.44 H new ATOM 0 HD13 LEU A 66 11.873 0.967 -2.579 1.00 4.44 H new ATOM 0 HD21 LEU A 66 10.974 3.862 -1.958 1.00 74.34 H new ATOM 0 HD22 LEU A 66 9.840 2.546 -2.345 1.00 74.34 H new ATOM 0 HD23 LEU A 66 9.653 3.468 -0.834 1.00 74.34 H new ATOM 1021 N TRP A 67 7.597 -0.333 0.495 1.00 72.55 N ATOM 1022 CA TRP A 67 6.722 -1.442 0.908 1.00 13.45 C ATOM 1023 C TRP A 67 6.599 -2.515 -0.184 1.00 31.42 C ATOM 1024 O TRP A 67 6.201 -2.229 -1.312 1.00 41.44 O ATOM 1025 CB TRP A 67 5.324 -0.907 1.258 1.00 21.22 C ATOM 1026 CG TRP A 67 5.326 0.110 2.362 1.00 33.13 C ATOM 1027 CD1 TRP A 67 5.487 1.459 2.233 1.00 32.24 C ATOM 1028 CD2 TRP A 67 5.159 -0.142 3.762 1.00 73.03 C ATOM 1029 NE1 TRP A 67 5.433 2.062 3.466 1.00 2.20 N ATOM 1030 CE2 TRP A 67 5.233 1.099 4.422 1.00 75.32 C ATOM 1031 CE3 TRP A 67 4.954 -1.299 4.522 1.00 0.54 C ATOM 1032 CZ2 TRP A 67 5.108 1.216 5.805 1.00 11.23 C ATOM 1033 CZ3 TRP A 67 4.831 -1.182 5.895 1.00 31.13 C ATOM 1034 CH2 TRP A 67 4.908 0.069 6.523 1.00 62.24 C ATOM 0 H TRP A 67 7.375 0.059 -0.420 1.00 72.55 H new ATOM 0 HA TRP A 67 7.175 -1.904 1.785 1.00 13.45 H new ATOM 0 HB2 TRP A 67 4.881 -0.462 0.367 1.00 21.22 H new ATOM 0 HB3 TRP A 67 4.687 -1.743 1.547 1.00 21.22 H new ATOM 0 HD1 TRP A 67 5.635 1.977 1.297 1.00 32.24 H new ATOM 0 HE1 TRP A 67 5.526 3.062 3.642 1.00 2.20 H new ATOM 0 HE3 TRP A 67 4.893 -2.266 4.045 1.00 0.54 H new ATOM 0 HZ2 TRP A 67 5.167 2.178 6.293 1.00 11.23 H new ATOM 0 HZ3 TRP A 67 4.673 -2.068 6.492 1.00 31.13 H new ATOM 0 HH2 TRP A 67 4.807 0.128 7.597 1.00 62.24 H new ATOM 1045 N ARG A 68 6.952 -3.749 0.161 1.00 13.40 N ATOM 1046 CA ARG A 68 6.727 -4.910 -0.718 1.00 33.15 C ATOM 1047 C ARG A 68 5.536 -5.730 -0.206 1.00 52.33 C ATOM 1048 O ARG A 68 4.829 -5.308 0.702 1.00 53.45 O ATOM 1049 CB ARG A 68 7.988 -5.791 -0.782 1.00 44.52 C ATOM 1050 CG ARG A 68 9.162 -5.126 -1.491 1.00 31.03 C ATOM 1051 CD ARG A 68 10.457 -5.923 -1.349 1.00 61.33 C ATOM 1052 NE ARG A 68 10.386 -7.255 -1.948 1.00 43.12 N ATOM 1053 CZ ARG A 68 11.393 -8.092 -1.988 1.00 43.40 C ATOM 1054 NH1 ARG A 68 12.544 -7.773 -1.489 1.00 34.22 N ATOM 1055 NH2 ARG A 68 11.242 -9.251 -2.533 1.00 41.23 N ATOM 0 H ARG A 68 7.399 -3.980 1.048 1.00 13.40 H new ATOM 0 HA ARG A 68 6.506 -4.550 -1.723 1.00 33.15 H new ATOM 0 HB2 ARG A 68 8.289 -6.054 0.232 1.00 44.52 H new ATOM 0 HB3 ARG A 68 7.745 -6.722 -1.294 1.00 44.52 H new ATOM 0 HG2 ARG A 68 8.925 -5.009 -2.548 1.00 31.03 H new ATOM 0 HG3 ARG A 68 9.308 -4.125 -1.085 1.00 31.03 H new ATOM 0 HD2 ARG A 68 11.271 -5.366 -1.814 1.00 61.33 H new ATOM 0 HD3 ARG A 68 10.701 -6.021 -0.291 1.00 61.33 H new ATOM 0 HE ARG A 68 9.500 -7.550 -2.359 1.00 43.12 H new ATOM 0 HH11 ARG A 68 12.677 -6.859 -1.057 1.00 34.22 H new ATOM 0 HH12 ARG A 68 13.318 -8.436 -1.528 1.00 34.22 H new ATOM 0 HH21 ARG A 68 10.340 -9.514 -2.931 1.00 41.23 H new ATOM 0 HH22 ARG A 68 12.024 -9.905 -2.566 1.00 41.23 H new ATOM 1069 N LEU A 69 5.299 -6.888 -0.804 1.00 31.13 N ATOM 1070 CA LEU A 69 4.287 -7.821 -0.298 1.00 33.41 C ATOM 1071 C LEU A 69 4.896 -9.210 -0.080 1.00 20.00 C ATOM 1072 O LEU A 69 5.992 -9.491 -0.569 1.00 21.43 O ATOM 1073 CB LEU A 69 3.067 -7.870 -1.241 1.00 34.53 C ATOM 1074 CG LEU A 69 3.362 -8.041 -2.747 1.00 31.32 C ATOM 1075 CD1 LEU A 69 3.730 -9.481 -3.097 1.00 72.43 C ATOM 1076 CD2 LEU A 69 2.170 -7.575 -3.579 1.00 32.41 C ATOM 0 H LEU A 69 5.789 -7.209 -1.639 1.00 31.13 H new ATOM 0 HA LEU A 69 3.935 -7.462 0.669 1.00 33.41 H new ATOM 0 HB2 LEU A 69 2.425 -8.692 -0.924 1.00 34.53 H new ATOM 0 HB3 LEU A 69 2.497 -6.951 -1.108 1.00 34.53 H new ATOM 0 HG LEU A 69 4.225 -7.419 -2.984 1.00 31.32 H new ATOM 0 HD11 LEU A 69 3.929 -9.556 -4.166 1.00 72.43 H new ATOM 0 HD12 LEU A 69 4.620 -9.775 -2.540 1.00 72.43 H new ATOM 0 HD13 LEU A 69 2.904 -10.142 -2.835 1.00 72.43 H new ATOM 0 HD21 LEU A 69 2.394 -7.702 -4.638 1.00 32.41 H new ATOM 0 HD22 LEU A 69 1.292 -8.167 -3.320 1.00 32.41 H new ATOM 0 HD23 LEU A 69 1.972 -6.523 -3.374 1.00 32.41 H new ATOM 1088 N LEU A 70 4.204 -10.071 0.660 1.00 15.43 N ATOM 1089 CA LEU A 70 4.705 -11.427 0.895 1.00 45.42 C ATOM 1090 C LEU A 70 4.705 -12.241 -0.407 1.00 41.41 C ATOM 1091 O LEU A 70 3.698 -12.843 -0.787 1.00 4.31 O ATOM 1092 CB LEU A 70 3.897 -12.137 1.992 1.00 21.52 C ATOM 1093 CG LEU A 70 3.987 -11.493 3.391 1.00 74.43 C ATOM 1094 CD1 LEU A 70 3.275 -12.359 4.428 1.00 70.30 C ATOM 1095 CD2 LEU A 70 5.446 -11.257 3.787 1.00 2.10 C ATOM 0 H LEU A 70 3.309 -9.862 1.102 1.00 15.43 H new ATOM 0 HA LEU A 70 5.735 -11.348 1.244 1.00 45.42 H new ATOM 0 HB2 LEU A 70 2.850 -12.167 1.689 1.00 21.52 H new ATOM 0 HB3 LEU A 70 4.238 -13.170 2.062 1.00 21.52 H new ATOM 0 HG LEU A 70 3.487 -10.525 3.355 1.00 74.43 H new ATOM 0 HD11 LEU A 70 3.349 -11.888 5.408 1.00 70.30 H new ATOM 0 HD12 LEU A 70 2.225 -12.464 4.155 1.00 70.30 H new ATOM 0 HD13 LEU A 70 3.742 -13.343 4.462 1.00 70.30 H new ATOM 0 HD21 LEU A 70 5.485 -10.802 4.777 1.00 2.10 H new ATOM 0 HD22 LEU A 70 5.977 -12.209 3.804 1.00 2.10 H new ATOM 0 HD23 LEU A 70 5.916 -10.592 3.063 1.00 2.10 H new