USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 333 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 48 GLN : amide:sc= -3.23! C(o=-17!,f=-25!) USER MOD Set 1.2: A 49 GLN : amide:sc= -13.3! C(o=-17!,f=-25!) USER MOD Set 2.1: A 9 LYS NZ :NH3+ 160:sc= -4.68! (180deg=-5.94!) USER MOD Set 2.2: A 17 THR OG1 : rot 170:sc= 0.334 USER MOD Set 2.3: A 50 GLN : amide:sc= -5.22! C(o=-9.6!,f=-6.4!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 137:sc= -0.115 (180deg=-0.467) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -1.13 X(o=-1.1,f=-1.1) USER MOD Single : A 37 ASN : amide:sc= -5.12! C(o=-5.1!,f=-8.9!) USER MOD Single : A 40 SER OG : rot -41:sc= 1.07 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 112:sc= 0.529 USER MOD Single : A 47 GLN : amide:sc= -9.96! C(o=-10!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -12.963 14.462 2.223 1.00 0.45 N ATOM 66 CA VAL A 6 -12.281 13.263 1.762 1.00 0.31 C ATOM 67 C VAL A 6 -12.916 12.029 2.409 1.00 0.33 C ATOM 68 O VAL A 6 -12.616 11.697 3.556 1.00 0.55 O ATOM 69 CB VAL A 6 -10.779 13.338 2.112 1.00 0.46 C ATOM 70 CG1 VAL A 6 -10.118 14.482 1.358 1.00 0.90 C ATOM 71 CG2 VAL A 6 -10.593 13.512 3.611 1.00 1.06 C ATOM 0 HA VAL A 6 -12.381 13.188 0.679 1.00 0.31 H new ATOM 0 HB VAL A 6 -10.304 12.404 1.811 1.00 0.46 H new ATOM 0 HG11 VAL A 6 -9.059 14.523 1.614 1.00 0.90 H new ATOM 0 HG12 VAL A 6 -10.226 14.321 0.285 1.00 0.90 H new ATOM 0 HG13 VAL A 6 -10.595 15.423 1.633 1.00 0.90 H new ATOM 0 HG21 VAL A 6 -9.529 13.563 3.842 1.00 1.06 H new ATOM 0 HG22 VAL A 6 -11.079 14.433 3.933 1.00 1.06 H new ATOM 0 HG23 VAL A 6 -11.037 12.665 4.134 1.00 1.06 H new ATOM 81 N ILE A 7 -13.795 11.347 1.670 1.00 0.27 N ATOM 82 CA ILE A 7 -14.496 10.183 2.206 1.00 0.39 C ATOM 83 C ILE A 7 -14.889 9.199 1.108 1.00 0.46 C ATOM 84 O ILE A 7 -16.073 8.974 0.863 1.00 0.96 O ATOM 85 CB ILE A 7 -15.762 10.594 2.986 1.00 0.68 C ATOM 86 CG1 ILE A 7 -16.683 11.462 2.121 1.00 1.30 C ATOM 87 CG2 ILE A 7 -15.380 11.330 4.261 1.00 1.34 C ATOM 88 CD1 ILE A 7 -16.137 12.847 1.847 1.00 1.92 C ATOM 0 H ILE A 7 -14.035 11.580 0.707 1.00 0.27 H new ATOM 0 HA ILE A 7 -13.797 9.694 2.885 1.00 0.39 H new ATOM 0 HB ILE A 7 -16.306 9.688 3.254 1.00 0.68 H new ATOM 0 HG12 ILE A 7 -16.857 10.956 1.171 1.00 1.30 H new ATOM 0 HG13 ILE A 7 -17.650 11.554 2.615 1.00 1.30 H new ATOM 0 HG21 ILE A 7 -16.283 11.614 4.802 1.00 1.34 H new ATOM 0 HG22 ILE A 7 -14.771 10.679 4.888 1.00 1.34 H new ATOM 0 HG23 ILE A 7 -14.812 12.225 4.008 1.00 1.34 H new ATOM 0 HD11 ILE A 7 -16.844 13.401 1.229 1.00 1.92 H new ATOM 0 HD12 ILE A 7 -15.989 13.373 2.790 1.00 1.92 H new ATOM 0 HD13 ILE A 7 -15.184 12.766 1.324 1.00 1.92 H new ATOM 100 N GLY A 8 -13.902 8.605 0.449 1.00 0.32 N ATOM 101 CA GLY A 8 -14.206 7.661 -0.608 1.00 0.59 C ATOM 102 C GLY A 8 -13.242 6.490 -0.672 1.00 0.39 C ATOM 103 O GLY A 8 -12.074 6.637 -1.031 1.00 0.45 O ATOM 0 H GLY A 8 -12.909 8.757 0.624 1.00 0.32 H new ATOM 0 HA2 GLY A 8 -15.217 7.281 -0.465 1.00 0.59 H new ATOM 0 HA3 GLY A 8 -14.194 8.183 -1.565 1.00 0.59 H new ATOM 107 N LYS A 9 -13.754 5.326 -0.308 1.00 0.38 N ATOM 108 CA LYS A 9 -13.020 4.089 -0.319 1.00 0.33 C ATOM 109 C LYS A 9 -14.006 3.025 -0.767 1.00 0.38 C ATOM 110 O LYS A 9 -15.206 3.299 -0.819 1.00 0.47 O ATOM 111 CB LYS A 9 -12.469 3.789 1.087 1.00 0.47 C ATOM 112 CG LYS A 9 -12.344 5.029 1.979 1.00 0.90 C ATOM 113 CD LYS A 9 -11.438 4.821 3.190 1.00 0.62 C ATOM 114 CE LYS A 9 -11.652 3.466 3.857 1.00 1.13 C ATOM 115 NZ LYS A 9 -11.127 2.338 3.040 1.00 1.60 N ATOM 0 H LYS A 9 -14.717 5.222 0.010 1.00 0.38 H new ATOM 0 HA LYS A 9 -12.161 4.127 -0.989 1.00 0.33 H new ATOM 0 HB2 LYS A 9 -13.121 3.065 1.576 1.00 0.47 H new ATOM 0 HB3 LYS A 9 -11.489 3.321 0.991 1.00 0.47 H new ATOM 0 HG2 LYS A 9 -11.958 5.857 1.384 1.00 0.90 H new ATOM 0 HG3 LYS A 9 -13.336 5.320 2.324 1.00 0.90 H new ATOM 0 HD2 LYS A 9 -10.397 4.909 2.879 1.00 0.62 H new ATOM 0 HD3 LYS A 9 -11.622 5.612 3.917 1.00 0.62 H new ATOM 0 HE2 LYS A 9 -11.163 3.463 4.831 1.00 1.13 H new ATOM 0 HE3 LYS A 9 -12.717 3.317 4.035 1.00 1.13 H new ATOM 0 HZ1 LYS A 9 -10.982 1.507 3.648 1.00 1.60 H new ATOM 0 HZ2 LYS A 9 -11.810 2.104 2.291 1.00 1.60 H new ATOM 0 HZ3 LYS A 9 -10.222 2.614 2.609 1.00 1.60 H new ATOM 129 N ARG A 10 -13.554 1.831 -1.092 1.00 0.41 N ATOM 130 CA ARG A 10 -14.508 0.820 -1.531 1.00 0.57 C ATOM 131 C ARG A 10 -15.096 0.050 -0.360 1.00 0.63 C ATOM 132 O ARG A 10 -15.878 -0.885 -0.539 1.00 0.82 O ATOM 133 CB ARG A 10 -13.885 -0.141 -2.522 1.00 0.61 C ATOM 134 CG ARG A 10 -14.266 0.129 -3.968 1.00 1.08 C ATOM 135 CD ARG A 10 -15.748 -0.118 -4.206 1.00 1.40 C ATOM 136 NE ARG A 10 -16.110 0.035 -5.612 1.00 2.08 N ATOM 137 CZ ARG A 10 -17.207 -0.490 -6.152 1.00 2.76 C ATOM 138 NH1 ARG A 10 -18.048 -1.190 -5.403 1.00 3.07 N ATOM 139 NH2 ARG A 10 -17.460 -0.314 -7.442 1.00 3.63 N ATOM 0 H ARG A 10 -12.577 1.539 -1.065 1.00 0.41 H new ATOM 0 HA ARG A 10 -15.318 1.354 -2.029 1.00 0.57 H new ATOM 0 HB2 ARG A 10 -12.800 -0.092 -2.428 1.00 0.61 H new ATOM 0 HB3 ARG A 10 -14.182 -1.157 -2.263 1.00 0.61 H new ATOM 0 HG2 ARG A 10 -14.022 1.160 -4.224 1.00 1.08 H new ATOM 0 HG3 ARG A 10 -13.678 -0.511 -4.626 1.00 1.08 H new ATOM 0 HD2 ARG A 10 -16.006 -1.123 -3.873 1.00 1.40 H new ATOM 0 HD3 ARG A 10 -16.333 0.577 -3.604 1.00 1.40 H new ATOM 0 HE ARG A 10 -15.488 0.574 -6.214 1.00 2.08 H new ATOM 0 HH11 ARG A 10 -17.855 -1.327 -4.411 1.00 3.07 H new ATOM 0 HH12 ARG A 10 -18.888 -1.592 -5.819 1.00 3.07 H new ATOM 0 HH21 ARG A 10 -16.814 0.224 -8.020 1.00 3.63 H new ATOM 0 HH22 ARG A 10 -18.301 -0.716 -7.856 1.00 3.63 H new ATOM 153 N VAL A 11 -14.706 0.450 0.833 1.00 0.56 N ATOM 154 CA VAL A 11 -15.194 -0.170 2.058 1.00 0.69 C ATOM 155 C VAL A 11 -15.075 0.793 3.248 1.00 0.70 C ATOM 156 O VAL A 11 -15.006 2.008 3.067 1.00 0.76 O ATOM 157 CB VAL A 11 -14.444 -1.478 2.374 1.00 0.80 C ATOM 158 CG1 VAL A 11 -15.399 -2.490 2.996 1.00 1.30 C ATOM 159 CG2 VAL A 11 -13.787 -2.071 1.133 1.00 1.06 C ATOM 0 H VAL A 11 -14.044 1.211 0.986 1.00 0.56 H new ATOM 0 HA VAL A 11 -16.245 -0.408 1.895 1.00 0.69 H new ATOM 0 HB VAL A 11 -13.651 -1.241 3.084 1.00 0.80 H new ATOM 0 HG11 VAL A 11 -14.860 -3.411 3.216 1.00 1.30 H new ATOM 0 HG12 VAL A 11 -15.811 -2.082 3.919 1.00 1.30 H new ATOM 0 HG13 VAL A 11 -16.210 -2.702 2.299 1.00 1.30 H new ATOM 0 HG21 VAL A 11 -13.269 -2.992 1.400 1.00 1.06 H new ATOM 0 HG22 VAL A 11 -14.550 -2.288 0.386 1.00 1.06 H new ATOM 0 HG23 VAL A 11 -13.071 -1.358 0.724 1.00 1.06 H new ATOM 169 N GLY A 12 -15.051 0.242 4.462 1.00 0.78 N ATOM 170 CA GLY A 12 -14.970 1.057 5.662 1.00 0.98 C ATOM 171 C GLY A 12 -13.582 1.573 5.965 1.00 0.78 C ATOM 172 O GLY A 12 -12.645 1.377 5.191 1.00 1.06 O ATOM 0 H GLY A 12 -15.087 -0.763 4.634 1.00 0.78 H new ATOM 0 HA2 GLY A 12 -15.647 1.905 5.559 1.00 0.98 H new ATOM 0 HA3 GLY A 12 -15.321 0.471 6.511 1.00 0.98 H new ATOM 176 N ASP A 13 -13.463 2.242 7.110 1.00 0.82 N ATOM 177 CA ASP A 13 -12.193 2.793 7.561 1.00 0.83 C ATOM 178 C ASP A 13 -11.450 1.765 8.401 1.00 0.82 C ATOM 179 O ASP A 13 -11.444 1.836 9.631 1.00 1.06 O ATOM 180 CB ASP A 13 -12.423 4.067 8.376 1.00 1.20 C ATOM 181 CG ASP A 13 -13.163 5.133 7.591 1.00 1.80 C ATOM 182 OD1 ASP A 13 -14.411 5.107 7.584 1.00 2.47 O ATOM 183 OD2 ASP A 13 -12.491 5.993 6.982 1.00 2.26 O ATOM 0 H ASP A 13 -14.241 2.415 7.746 1.00 0.82 H new ATOM 0 HA ASP A 13 -11.591 3.042 6.687 1.00 0.83 H new ATOM 0 HB2 ASP A 13 -12.990 3.822 9.274 1.00 1.20 H new ATOM 0 HB3 ASP A 13 -11.462 4.463 8.704 1.00 1.20 H new ATOM 188 N ASP A 14 -10.834 0.804 7.716 1.00 0.89 N ATOM 189 CA ASP A 14 -10.066 -0.267 8.355 1.00 1.16 C ATOM 190 C ASP A 14 -10.948 -1.460 8.707 1.00 0.89 C ATOM 191 O ASP A 14 -10.611 -2.253 9.585 1.00 1.09 O ATOM 192 CB ASP A 14 -9.331 0.231 9.604 1.00 1.77 C ATOM 193 CG ASP A 14 -8.214 -0.699 10.028 1.00 2.51 C ATOM 194 OD1 ASP A 14 -7.079 -0.529 9.532 1.00 3.29 O ATOM 195 OD2 ASP A 14 -8.471 -1.598 10.857 1.00 2.64 O ATOM 0 H ASP A 14 -10.852 0.744 6.698 1.00 0.89 H new ATOM 0 HA ASP A 14 -9.323 -0.594 7.628 1.00 1.16 H new ATOM 0 HB2 ASP A 14 -8.920 1.222 9.409 1.00 1.77 H new ATOM 0 HB3 ASP A 14 -10.043 0.336 10.423 1.00 1.77 H new ATOM 200 N GLY A 15 -12.074 -1.578 8.019 1.00 0.88 N ATOM 201 CA GLY A 15 -12.971 -2.693 8.252 1.00 1.20 C ATOM 202 C GLY A 15 -13.111 -3.542 7.014 1.00 1.08 C ATOM 203 O GLY A 15 -14.219 -3.842 6.573 1.00 1.44 O ATOM 0 H GLY A 15 -12.384 -0.921 7.303 1.00 0.88 H new ATOM 0 HA2 GLY A 15 -12.594 -3.302 9.074 1.00 1.20 H new ATOM 0 HA3 GLY A 15 -13.950 -2.320 8.554 1.00 1.20 H new ATOM 207 N LYS A 16 -11.965 -3.927 6.454 1.00 0.67 N ATOM 208 CA LYS A 16 -11.917 -4.729 5.240 1.00 0.55 C ATOM 209 C LYS A 16 -12.059 -3.804 4.046 1.00 0.43 C ATOM 210 O LYS A 16 -13.115 -3.729 3.429 1.00 0.44 O ATOM 211 CB LYS A 16 -13.011 -5.804 5.222 1.00 0.64 C ATOM 212 CG LYS A 16 -12.774 -6.895 4.189 1.00 1.62 C ATOM 213 CD LYS A 16 -13.857 -7.959 4.241 1.00 1.99 C ATOM 214 CE LYS A 16 -13.556 -9.107 3.291 1.00 2.62 C ATOM 215 NZ LYS A 16 -14.621 -10.149 3.319 1.00 3.40 N ATOM 0 H LYS A 16 -11.047 -3.690 6.831 1.00 0.67 H new ATOM 0 HA LYS A 16 -10.962 -5.252 5.200 1.00 0.55 H new ATOM 0 HB2 LYS A 16 -13.078 -6.259 6.210 1.00 0.64 H new ATOM 0 HB3 LYS A 16 -13.972 -5.330 5.024 1.00 0.64 H new ATOM 0 HG2 LYS A 16 -12.744 -6.453 3.193 1.00 1.62 H new ATOM 0 HG3 LYS A 16 -11.802 -7.356 4.362 1.00 1.62 H new ATOM 0 HD2 LYS A 16 -13.945 -8.341 5.258 1.00 1.99 H new ATOM 0 HD3 LYS A 16 -14.818 -7.514 3.983 1.00 1.99 H new ATOM 0 HE2 LYS A 16 -13.453 -8.721 2.277 1.00 2.62 H new ATOM 0 HE3 LYS A 16 -12.600 -9.558 3.559 1.00 2.62 H new ATOM 0 HZ1 LYS A 16 -14.377 -10.913 2.657 1.00 3.40 H new ATOM 0 HZ2 LYS A 16 -14.702 -10.537 4.281 1.00 3.40 H new ATOM 0 HZ3 LYS A 16 -15.529 -9.725 3.039 1.00 3.40 H new ATOM 229 N THR A 17 -10.971 -3.117 3.719 1.00 0.36 N ATOM 230 CA THR A 17 -10.968 -2.150 2.631 1.00 0.27 C ATOM 231 C THR A 17 -10.693 -2.786 1.285 1.00 0.26 C ATOM 232 O THR A 17 -10.316 -3.954 1.198 1.00 0.33 O ATOM 233 CB THR A 17 -9.922 -1.067 2.878 1.00 0.26 C ATOM 234 OG1 THR A 17 -10.042 -0.053 1.890 1.00 0.28 O ATOM 235 CG2 THR A 17 -8.515 -1.645 2.861 1.00 0.32 C ATOM 0 H THR A 17 -10.075 -3.214 4.196 1.00 0.36 H new ATOM 0 HA THR A 17 -11.968 -1.717 2.608 1.00 0.27 H new ATOM 0 HB THR A 17 -10.098 -0.640 3.865 1.00 0.26 H new ATOM 0 HG1 THR A 17 -9.484 0.714 2.139 1.00 0.28 H new ATOM 0 HG21 THR A 17 -7.792 -0.849 3.040 1.00 0.32 H new ATOM 0 HG22 THR A 17 -8.423 -2.401 3.641 1.00 0.32 H new ATOM 0 HG23 THR A 17 -8.320 -2.100 1.890 1.00 0.32 H new ATOM 243 N ILE A 18 -10.889 -2.002 0.227 1.00 0.22 N ATOM 244 CA ILE A 18 -10.687 -2.504 -1.115 1.00 0.26 C ATOM 245 C ILE A 18 -10.138 -1.461 -2.090 1.00 0.19 C ATOM 246 O ILE A 18 -9.224 -1.767 -2.855 1.00 0.20 O ATOM 247 CB ILE A 18 -12.003 -3.104 -1.666 1.00 0.40 C ATOM 248 CG1 ILE A 18 -12.367 -4.370 -0.890 1.00 0.50 C ATOM 249 CG2 ILE A 18 -11.905 -3.418 -3.159 1.00 0.46 C ATOM 250 CD1 ILE A 18 -11.374 -5.496 -1.072 1.00 1.17 C ATOM 0 H ILE A 18 -11.185 -1.027 0.279 1.00 0.22 H new ATOM 0 HA ILE A 18 -9.924 -3.279 -1.035 1.00 0.26 H new ATOM 0 HB ILE A 18 -12.786 -2.357 -1.535 1.00 0.40 H new ATOM 0 HG12 ILE A 18 -12.440 -4.128 0.170 1.00 0.50 H new ATOM 0 HG13 ILE A 18 -13.353 -4.710 -1.208 1.00 0.50 H new ATOM 0 HG21 ILE A 18 -12.850 -3.837 -3.505 1.00 0.46 H new ATOM 0 HG22 ILE A 18 -11.691 -2.502 -3.710 1.00 0.46 H new ATOM 0 HG23 ILE A 18 -11.105 -4.139 -3.327 1.00 0.46 H new ATOM 0 HD11 ILE A 18 -11.696 -6.362 -0.493 1.00 1.17 H new ATOM 0 HD12 ILE A 18 -11.318 -5.765 -2.127 1.00 1.17 H new ATOM 0 HD13 ILE A 18 -10.391 -5.174 -0.727 1.00 1.17 H new ATOM 262 N GLU A 19 -10.661 -0.240 -2.080 1.00 0.17 N ATOM 263 CA GLU A 19 -10.192 0.737 -3.055 1.00 0.15 C ATOM 264 C GLU A 19 -10.321 2.177 -2.594 1.00 0.17 C ATOM 265 O GLU A 19 -11.067 2.498 -1.677 1.00 0.29 O ATOM 266 CB GLU A 19 -10.930 0.551 -4.379 1.00 0.23 C ATOM 267 CG GLU A 19 -10.024 0.195 -5.549 1.00 0.78 C ATOM 268 CD GLU A 19 -9.454 -1.206 -5.450 1.00 1.29 C ATOM 269 OE1 GLU A 19 -10.183 -2.169 -5.767 1.00 1.76 O ATOM 270 OE2 GLU A 19 -8.276 -1.341 -5.055 1.00 1.92 O ATOM 0 H GLU A 19 -11.381 0.088 -1.436 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.126 0.549 -3.182 1.00 0.15 H new ATOM 0 HB2 GLU A 19 -11.677 -0.234 -4.259 1.00 0.23 H new ATOM 0 HB3 GLU A 19 -11.468 1.469 -4.616 1.00 0.23 H new ATOM 0 HG2 GLU A 19 -10.586 0.288 -6.478 1.00 0.78 H new ATOM 0 HG3 GLU A 19 -9.205 0.912 -5.599 1.00 0.78 H new ATOM 277 N TYR A 20 -9.551 3.022 -3.269 1.00 0.13 N ATOM 278 CA TYR A 20 -9.498 4.459 -3.013 1.00 0.13 C ATOM 279 C TYR A 20 -10.400 5.330 -3.910 1.00 0.13 C ATOM 280 O TYR A 20 -10.568 5.076 -5.101 1.00 0.17 O ATOM 281 CB TYR A 20 -8.047 4.899 -3.137 1.00 0.14 C ATOM 282 CG TYR A 20 -7.388 4.699 -4.506 1.00 0.17 C ATOM 283 CD1 TYR A 20 -8.095 4.079 -5.531 1.00 0.20 C ATOM 284 CD2 TYR A 20 -6.086 5.120 -4.782 1.00 0.40 C ATOM 285 CE1 TYR A 20 -7.534 3.883 -6.779 1.00 0.20 C ATOM 286 CE2 TYR A 20 -5.522 4.927 -6.029 1.00 0.47 C ATOM 287 CZ TYR A 20 -6.127 4.359 -6.971 1.00 0.31 C ATOM 288 OH TYR A 20 -5.688 4.116 -8.262 1.00 0.38 O ATOM 0 H TYR A 20 -8.934 2.723 -4.024 1.00 0.13 H new ATOM 0 HA TYR A 20 -9.896 4.614 -2.010 1.00 0.13 H new ATOM 0 HB2 TYR A 20 -7.988 5.957 -2.881 1.00 0.14 H new ATOM 0 HB3 TYR A 20 -7.461 4.358 -2.394 1.00 0.14 H new ATOM 0 HD1 TYR A 20 -9.105 3.743 -5.348 1.00 0.20 H new ATOM 0 HD2 TYR A 20 -5.510 5.605 -4.008 1.00 0.40 H new ATOM 0 HE1 TYR A 20 -8.084 3.409 -7.578 1.00 0.20 H new ATOM 0 HE2 TYR A 20 -4.516 5.281 -6.201 1.00 0.47 H new ATOM 0 HH TYR A 20 -4.767 4.437 -8.360 1.00 0.38 H new ATOM 298 N LEU A 21 -10.997 6.363 -3.301 1.00 0.13 N ATOM 299 CA LEU A 21 -11.847 7.305 -4.015 1.00 0.15 C ATOM 300 C LEU A 21 -11.838 8.660 -3.306 1.00 0.18 C ATOM 301 O LEU A 21 -12.252 8.759 -2.156 1.00 0.25 O ATOM 302 CB LEU A 21 -13.277 6.766 -4.108 1.00 0.20 C ATOM 303 CG LEU A 21 -13.454 5.563 -5.036 1.00 0.80 C ATOM 304 CD1 LEU A 21 -14.885 5.054 -4.987 1.00 1.67 C ATOM 305 CD2 LEU A 21 -13.068 5.934 -6.460 1.00 1.26 C ATOM 0 H LEU A 21 -10.901 6.562 -2.305 1.00 0.13 H new ATOM 0 HA LEU A 21 -11.458 7.433 -5.025 1.00 0.15 H new ATOM 0 HB2 LEU A 21 -13.610 6.487 -3.108 1.00 0.20 H new ATOM 0 HB3 LEU A 21 -13.931 7.569 -4.449 1.00 0.20 H new ATOM 0 HG LEU A 21 -12.796 4.764 -4.695 1.00 0.80 H new ATOM 0 HD11 LEU A 21 -14.990 4.198 -5.654 1.00 1.67 H new ATOM 0 HD12 LEU A 21 -15.129 4.752 -3.968 1.00 1.67 H new ATOM 0 HD13 LEU A 21 -15.564 5.846 -5.303 1.00 1.67 H new ATOM 0 HD21 LEU A 21 -13.199 5.069 -7.110 1.00 1.26 H new ATOM 0 HD22 LEU A 21 -13.703 6.749 -6.809 1.00 1.26 H new ATOM 0 HD23 LEU A 21 -12.025 6.251 -6.483 1.00 1.26 H new ATOM 317 N VAL A 22 -11.342 9.703 -3.963 1.00 0.18 N ATOM 318 CA VAL A 22 -11.331 11.016 -3.339 1.00 0.23 C ATOM 319 C VAL A 22 -12.467 11.872 -3.907 1.00 0.27 C ATOM 320 O VAL A 22 -12.837 11.727 -5.071 1.00 0.51 O ATOM 321 CB VAL A 22 -9.946 11.726 -3.488 1.00 0.25 C ATOM 322 CG1 VAL A 22 -10.048 13.192 -3.924 1.00 0.59 C ATOM 323 CG2 VAL A 22 -9.179 11.633 -2.180 1.00 0.55 C ATOM 0 H VAL A 22 -10.952 9.666 -4.905 1.00 0.18 H new ATOM 0 HA VAL A 22 -11.494 10.885 -2.269 1.00 0.23 H new ATOM 0 HB VAL A 22 -9.416 11.203 -4.284 1.00 0.25 H new ATOM 0 HG11 VAL A 22 -9.048 13.618 -4.006 1.00 0.59 H new ATOM 0 HG12 VAL A 22 -10.547 13.250 -4.891 1.00 0.59 H new ATOM 0 HG13 VAL A 22 -10.621 13.752 -3.185 1.00 0.59 H new ATOM 0 HG21 VAL A 22 -8.214 12.129 -2.288 1.00 0.55 H new ATOM 0 HG22 VAL A 22 -9.750 12.118 -1.388 1.00 0.55 H new ATOM 0 HG23 VAL A 22 -9.022 10.585 -1.924 1.00 0.55 H new ATOM 333 N LYS A 23 -13.013 12.758 -3.084 1.00 0.37 N ATOM 334 CA LYS A 23 -14.095 13.629 -3.521 1.00 0.43 C ATOM 335 C LYS A 23 -14.057 14.951 -2.772 1.00 0.50 C ATOM 336 O LYS A 23 -14.738 15.129 -1.761 1.00 0.69 O ATOM 337 CB LYS A 23 -15.453 12.951 -3.323 1.00 0.52 C ATOM 338 CG LYS A 23 -15.644 11.699 -4.168 1.00 0.58 C ATOM 339 CD LYS A 23 -15.270 10.438 -3.404 1.00 1.00 C ATOM 340 CE LYS A 23 -16.240 10.168 -2.265 1.00 1.90 C ATOM 341 NZ LYS A 23 -17.640 10.030 -2.750 1.00 1.88 N ATOM 0 H LYS A 23 -12.726 12.892 -2.115 1.00 0.37 H new ATOM 0 HA LYS A 23 -13.958 13.826 -4.584 1.00 0.43 H new ATOM 0 HB2 LYS A 23 -15.568 12.689 -2.271 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -16.243 13.663 -3.562 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -16.683 11.634 -4.491 1.00 0.58 H new ATOM 0 HG3 LYS A 23 -15.035 11.772 -5.069 1.00 0.58 H new ATOM 0 HD2 LYS A 23 -15.262 9.587 -4.086 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -14.260 10.538 -3.007 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -15.945 9.257 -1.745 1.00 1.90 H new ATOM 0 HE3 LYS A 23 -16.185 10.981 -1.541 1.00 1.90 H new ATOM 0 HZ1 LYS A 23 -18.097 9.230 -2.268 1.00 1.88 H new ATOM 0 HZ2 LYS A 23 -18.166 10.903 -2.545 1.00 1.88 H new ATOM 0 HZ3 LYS A 23 -17.637 9.860 -3.776 1.00 1.88 H new ATOM 355 N TRP A 24 -13.255 15.875 -3.279 1.00 0.52 N ATOM 356 CA TRP A 24 -13.111 17.189 -2.671 1.00 0.60 C ATOM 357 C TRP A 24 -14.474 17.837 -2.446 1.00 0.73 C ATOM 358 O TRP A 24 -15.501 17.309 -2.871 1.00 1.03 O ATOM 359 CB TRP A 24 -12.249 18.071 -3.564 1.00 0.74 C ATOM 360 CG TRP A 24 -10.853 17.562 -3.643 1.00 0.73 C ATOM 361 CD1 TRP A 24 -10.144 17.249 -4.763 1.00 0.80 C ATOM 362 CD2 TRP A 24 -10.010 17.274 -2.533 1.00 0.75 C ATOM 363 NE1 TRP A 24 -8.895 16.794 -4.413 1.00 0.88 N ATOM 364 CE2 TRP A 24 -8.792 16.798 -3.045 1.00 0.86 C ATOM 365 CE3 TRP A 24 -10.175 17.379 -1.150 1.00 0.73 C ATOM 366 CZ2 TRP A 24 -7.740 16.426 -2.215 1.00 0.99 C ATOM 367 CZ3 TRP A 24 -9.133 17.009 -0.331 1.00 0.84 C ATOM 368 CH2 TRP A 24 -7.931 16.538 -0.865 1.00 0.98 C ATOM 0 H TRP A 24 -12.690 15.737 -4.117 1.00 0.52 H new ATOM 0 HA TRP A 24 -12.628 17.075 -1.700 1.00 0.60 H new ATOM 0 HB2 TRP A 24 -12.681 18.111 -4.564 1.00 0.74 H new ATOM 0 HB3 TRP A 24 -12.245 19.090 -3.177 1.00 0.74 H new ATOM 0 HD1 TRP A 24 -10.509 17.344 -5.775 1.00 0.80 H new ATOM 0 HE1 TRP A 24 -8.165 16.502 -5.063 1.00 0.88 H new ATOM 0 HE3 TRP A 24 -11.102 17.743 -0.732 1.00 0.73 H new ATOM 0 HZ2 TRP A 24 -6.808 16.062 -2.621 1.00 0.99 H new ATOM 0 HZ3 TRP A 24 -9.246 17.084 0.740 1.00 0.84 H new ATOM 0 HH2 TRP A 24 -7.132 16.255 -0.195 1.00 0.98 H new ATOM 433 N ASP A 29 -14.773 13.671 -7.393 1.00 0.58 N ATOM 434 CA ASP A 29 -13.974 12.756 -8.197 1.00 0.43 C ATOM 435 C ASP A 29 -12.661 13.398 -8.628 1.00 0.38 C ATOM 436 O ASP A 29 -12.471 13.721 -9.801 1.00 0.52 O ATOM 437 CB ASP A 29 -14.764 12.307 -9.428 1.00 0.61 C ATOM 438 CG ASP A 29 -16.104 11.700 -9.063 1.00 1.33 C ATOM 439 OD1 ASP A 29 -17.094 12.457 -8.978 1.00 2.22 O ATOM 440 OD2 ASP A 29 -16.164 10.469 -8.862 1.00 1.36 O ATOM 0 HA ASP A 29 -13.741 11.887 -7.582 1.00 0.43 H new ATOM 0 HB2 ASP A 29 -14.922 13.161 -10.087 1.00 0.61 H new ATOM 0 HB3 ASP A 29 -14.178 11.578 -9.987 1.00 0.61 H new ATOM 445 N ALA A 30 -11.759 13.579 -7.672 1.00 0.32 N ATOM 446 CA ALA A 30 -10.457 14.169 -7.953 1.00 0.35 C ATOM 447 C ALA A 30 -9.422 13.086 -8.182 1.00 0.37 C ATOM 448 O ALA A 30 -9.102 12.731 -9.318 1.00 0.71 O ATOM 449 CB ALA A 30 -10.034 15.098 -6.823 1.00 0.40 C ATOM 0 H ALA A 30 -11.905 13.326 -6.695 1.00 0.32 H new ATOM 0 HA ALA A 30 -10.535 14.762 -8.865 1.00 0.35 H new ATOM 0 HB1 ALA A 30 -9.059 15.529 -7.052 1.00 0.40 H new ATOM 0 HB2 ALA A 30 -10.767 15.897 -6.715 1.00 0.40 H new ATOM 0 HB3 ALA A 30 -9.972 14.534 -5.892 1.00 0.40 H new ATOM 455 N THR A 31 -8.916 12.570 -7.091 1.00 0.31 N ATOM 456 CA THR A 31 -7.928 11.502 -7.118 1.00 0.29 C ATOM 457 C THR A 31 -8.425 10.324 -6.266 1.00 0.20 C ATOM 458 O THR A 31 -9.421 9.696 -6.624 1.00 0.19 O ATOM 459 CB THR A 31 -6.545 12.000 -6.645 1.00 0.38 C ATOM 460 OG1 THR A 31 -6.177 13.177 -7.377 1.00 1.31 O ATOM 461 CG2 THR A 31 -5.482 10.930 -6.844 1.00 1.25 C ATOM 0 H THR A 31 -9.173 12.874 -6.152 1.00 0.31 H new ATOM 0 HA THR A 31 -7.803 11.163 -8.146 1.00 0.29 H new ATOM 0 HB THR A 31 -6.612 12.230 -5.582 1.00 0.38 H new ATOM 0 HG1 THR A 31 -5.300 13.491 -7.073 1.00 1.31 H new ATOM 0 HG21 THR A 31 -4.518 11.307 -6.503 1.00 1.25 H new ATOM 0 HG22 THR A 31 -5.748 10.042 -6.271 1.00 1.25 H new ATOM 0 HG23 THR A 31 -5.418 10.673 -7.901 1.00 1.25 H new ATOM 469 N TRP A 32 -7.763 10.011 -5.146 1.00 0.18 N ATOM 470 CA TRP A 32 -8.219 8.925 -4.299 1.00 0.16 C ATOM 471 C TRP A 32 -7.822 9.146 -2.845 1.00 0.21 C ATOM 472 O TRP A 32 -6.888 9.892 -2.554 1.00 0.29 O ATOM 473 CB TRP A 32 -7.648 7.598 -4.765 1.00 0.17 C ATOM 474 CG TRP A 32 -7.332 7.543 -6.234 1.00 0.22 C ATOM 475 CD1 TRP A 32 -6.104 7.683 -6.814 1.00 0.29 C ATOM 476 CD2 TRP A 32 -8.261 7.339 -7.307 1.00 0.27 C ATOM 477 NE1 TRP A 32 -6.212 7.580 -8.179 1.00 0.35 N ATOM 478 CE2 TRP A 32 -7.525 7.370 -8.507 1.00 0.34 C ATOM 479 CE3 TRP A 32 -9.642 7.136 -7.370 1.00 0.31 C ATOM 480 CZ2 TRP A 32 -8.124 7.203 -9.753 1.00 0.42 C ATOM 481 CZ3 TRP A 32 -10.235 6.971 -8.607 1.00 0.40 C ATOM 482 CH2 TRP A 32 -9.478 7.006 -9.783 1.00 0.44 C ATOM 0 H TRP A 32 -6.925 10.490 -4.817 1.00 0.18 H new ATOM 0 HA TRP A 32 -9.306 8.903 -4.372 1.00 0.16 H new ATOM 0 HB2 TRP A 32 -6.739 7.389 -4.201 1.00 0.17 H new ATOM 0 HB3 TRP A 32 -8.359 6.806 -4.528 1.00 0.17 H new ATOM 0 HD1 TRP A 32 -5.182 7.850 -6.277 1.00 0.29 H new ATOM 0 HE1 TRP A 32 -5.439 7.649 -8.841 1.00 0.35 H new ATOM 0 HE3 TRP A 32 -10.235 7.109 -6.468 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.542 7.228 -10.662 1.00 0.42 H new ATOM 0 HZ3 TRP A 32 -11.302 6.812 -8.667 1.00 0.40 H new ATOM 0 HH2 TRP A 32 -9.972 6.875 -10.734 1.00 0.44 H new ATOM 493 N GLU A 33 -8.541 8.495 -1.932 1.00 0.20 N ATOM 494 CA GLU A 33 -8.229 8.583 -0.515 1.00 0.26 C ATOM 495 C GLU A 33 -7.358 7.391 -0.169 1.00 0.26 C ATOM 496 O GLU A 33 -6.143 7.547 -0.048 1.00 0.30 O ATOM 497 CB GLU A 33 -9.481 8.635 0.328 1.00 0.30 C ATOM 498 CG GLU A 33 -9.967 10.035 0.630 1.00 0.47 C ATOM 499 CD GLU A 33 -10.849 10.060 1.854 1.00 0.93 C ATOM 500 OE1 GLU A 33 -11.969 9.529 1.777 1.00 1.98 O ATOM 501 OE2 GLU A 33 -10.411 10.587 2.899 1.00 1.06 O ATOM 0 H GLU A 33 -9.342 7.903 -2.152 1.00 0.20 H new ATOM 0 HA GLU A 33 -7.694 9.508 -0.300 1.00 0.26 H new ATOM 0 HB2 GLU A 33 -10.274 8.090 -0.185 1.00 0.30 H new ATOM 0 HB3 GLU A 33 -9.294 8.116 1.268 1.00 0.30 H new ATOM 0 HG2 GLU A 33 -9.112 10.694 0.782 1.00 0.47 H new ATOM 0 HG3 GLU A 33 -10.519 10.423 -0.226 1.00 0.47 H new ATOM 508 N PRO A 34 -7.919 6.166 0.005 1.00 0.25 N ATOM 509 CA PRO A 34 -7.075 5.012 0.220 1.00 0.28 C ATOM 510 C PRO A 34 -6.052 4.921 -0.898 1.00 0.30 C ATOM 511 O PRO A 34 -5.990 5.811 -1.741 1.00 0.60 O ATOM 512 CB PRO A 34 -8.013 3.810 0.145 1.00 0.30 C ATOM 513 CG PRO A 34 -9.381 4.340 0.374 1.00 0.28 C ATOM 514 CD PRO A 34 -9.354 5.824 0.097 1.00 0.24 C ATOM 0 HA PRO A 34 -6.542 5.062 1.170 1.00 0.28 H new ATOM 0 HB2 PRO A 34 -7.942 3.321 -0.826 1.00 0.30 H new ATOM 0 HB3 PRO A 34 -7.753 3.065 0.897 1.00 0.30 H new ATOM 0 HG2 PRO A 34 -10.098 3.843 -0.280 1.00 0.28 H new ATOM 0 HG3 PRO A 34 -9.698 4.149 1.399 1.00 0.28 H new ATOM 0 HD2 PRO A 34 -9.878 6.063 -0.829 1.00 0.24 H new ATOM 0 HD3 PRO A 34 -9.844 6.384 0.894 1.00 0.24 H new ATOM 522 N GLN A 35 -5.315 3.823 -0.957 1.00 0.28 N ATOM 523 CA GLN A 35 -4.310 3.606 -2.004 1.00 0.26 C ATOM 524 C GLN A 35 -3.656 4.906 -2.487 1.00 0.23 C ATOM 525 O GLN A 35 -3.258 5.015 -3.648 1.00 0.26 O ATOM 526 CB GLN A 35 -4.972 2.921 -3.168 1.00 0.40 C ATOM 527 CG GLN A 35 -4.931 1.403 -3.092 1.00 0.84 C ATOM 528 CD GLN A 35 -5.614 0.739 -4.272 1.00 1.32 C ATOM 529 OE1 GLN A 35 -6.813 0.466 -4.236 1.00 2.07 O ATOM 530 NE2 GLN A 35 -4.850 0.476 -5.326 1.00 1.84 N ATOM 0 H GLN A 35 -5.390 3.057 -0.288 1.00 0.28 H new ATOM 0 HA GLN A 35 -3.517 2.992 -1.578 1.00 0.26 H new ATOM 0 HB2 GLN A 35 -6.011 3.245 -3.225 1.00 0.40 H new ATOM 0 HB3 GLN A 35 -4.487 3.242 -4.090 1.00 0.40 H new ATOM 0 HG2 GLN A 35 -3.893 1.074 -3.046 1.00 0.84 H new ATOM 0 HG3 GLN A 35 -5.410 1.076 -2.169 1.00 0.84 H new ATOM 0 HE21 GLN A 35 -3.860 0.720 -5.312 1.00 1.84 H new ATOM 0 HE22 GLN A 35 -5.253 0.030 -6.150 1.00 1.84 H new ATOM 539 N ASP A 36 -3.551 5.884 -1.595 1.00 0.25 N ATOM 540 CA ASP A 36 -2.997 7.180 -1.942 1.00 0.29 C ATOM 541 C ASP A 36 -2.333 7.809 -0.723 1.00 0.34 C ATOM 542 O ASP A 36 -2.895 8.690 -0.082 1.00 0.51 O ATOM 543 CB ASP A 36 -4.105 8.108 -2.480 1.00 0.34 C ATOM 544 CG ASP A 36 -3.759 8.677 -3.841 1.00 0.53 C ATOM 545 OD1 ASP A 36 -3.591 7.885 -4.790 1.00 0.83 O ATOM 546 OD2 ASP A 36 -3.657 9.917 -3.957 1.00 0.83 O ATOM 0 H ASP A 36 -3.845 5.800 -0.622 1.00 0.25 H new ATOM 0 HA ASP A 36 -2.247 7.043 -2.721 1.00 0.29 H new ATOM 0 HB2 ASP A 36 -5.041 7.554 -2.546 1.00 0.34 H new ATOM 0 HB3 ASP A 36 -4.267 8.925 -1.776 1.00 0.34 H new ATOM 551 N ASN A 37 -1.132 7.350 -0.408 1.00 0.29 N ATOM 552 CA ASN A 37 -0.400 7.863 0.744 1.00 0.34 C ATOM 553 C ASN A 37 0.565 8.971 0.328 1.00 0.48 C ATOM 554 O ASN A 37 1.631 9.141 0.920 1.00 0.58 O ATOM 555 CB ASN A 37 0.346 6.719 1.434 1.00 0.34 C ATOM 556 CG ASN A 37 1.125 7.181 2.650 1.00 0.67 C ATOM 557 OD1 ASN A 37 0.750 8.147 3.313 1.00 1.41 O ATOM 558 ND2 ASN A 37 2.220 6.493 2.948 1.00 1.45 N ATOM 0 H ASN A 37 -0.642 6.624 -0.932 1.00 0.29 H new ATOM 0 HA ASN A 37 -1.111 8.294 1.449 1.00 0.34 H new ATOM 0 HB2 ASN A 37 -0.369 5.953 1.734 1.00 0.34 H new ATOM 0 HB3 ASN A 37 1.030 6.255 0.723 1.00 0.34 H new ATOM 0 HD21 ASN A 37 2.786 6.759 3.754 1.00 1.45 H new ATOM 0 HD22 ASN A 37 2.495 5.698 2.371 1.00 1.45 H new ATOM 565 N VAL A 38 0.180 9.721 -0.699 1.00 0.54 N ATOM 566 CA VAL A 38 1.000 10.822 -1.198 1.00 0.71 C ATOM 567 C VAL A 38 0.594 12.152 -0.555 1.00 0.76 C ATOM 568 O VAL A 38 0.493 13.179 -1.225 1.00 1.43 O ATOM 569 CB VAL A 38 0.911 10.938 -2.735 1.00 0.94 C ATOM 570 CG1 VAL A 38 -0.498 11.316 -3.172 1.00 1.55 C ATOM 571 CG2 VAL A 38 1.932 11.936 -3.265 1.00 1.64 C ATOM 0 H VAL A 38 -0.696 9.587 -1.204 1.00 0.54 H new ATOM 0 HA VAL A 38 2.032 10.601 -0.925 1.00 0.71 H new ATOM 0 HB VAL A 38 1.143 9.962 -3.160 1.00 0.94 H new ATOM 0 HG11 VAL A 38 -0.534 11.391 -4.259 1.00 1.55 H new ATOM 0 HG12 VAL A 38 -1.200 10.552 -2.838 1.00 1.55 H new ATOM 0 HG13 VAL A 38 -0.770 12.276 -2.733 1.00 1.55 H new ATOM 0 HG21 VAL A 38 1.849 12.000 -4.350 1.00 1.64 H new ATOM 0 HG22 VAL A 38 1.743 12.917 -2.828 1.00 1.64 H new ATOM 0 HG23 VAL A 38 2.936 11.607 -2.996 1.00 1.64 H new ATOM 581 N ASP A 39 0.368 12.115 0.752 1.00 0.68 N ATOM 582 CA ASP A 39 -0.019 13.305 1.511 1.00 0.69 C ATOM 583 C ASP A 39 0.295 13.100 2.981 1.00 0.71 C ATOM 584 O ASP A 39 1.025 13.873 3.602 1.00 1.42 O ATOM 585 CB ASP A 39 -1.507 13.603 1.323 1.00 0.74 C ATOM 586 CG ASP A 39 -1.931 14.880 2.021 1.00 1.27 C ATOM 587 OD1 ASP A 39 -1.853 15.954 1.390 1.00 1.35 O ATOM 588 OD2 ASP A 39 -2.341 14.806 3.198 1.00 2.06 O ATOM 0 H ASP A 39 0.446 11.268 1.315 1.00 0.68 H new ATOM 0 HA ASP A 39 0.549 14.158 1.140 1.00 0.69 H new ATOM 0 HB2 ASP A 39 -1.727 13.683 0.259 1.00 0.74 H new ATOM 0 HB3 ASP A 39 -2.094 12.769 1.708 1.00 0.74 H new ATOM 593 N SER A 40 -0.287 12.044 3.514 1.00 0.43 N ATOM 594 CA SER A 40 -0.088 11.626 4.901 1.00 0.32 C ATOM 595 C SER A 40 -0.937 12.403 5.898 1.00 0.26 C ATOM 596 O SER A 40 -0.648 12.397 7.095 1.00 0.31 O ATOM 597 CB SER A 40 1.389 11.715 5.298 1.00 0.41 C ATOM 598 OG SER A 40 1.606 11.147 6.579 1.00 1.39 O ATOM 0 H SER A 40 -0.922 11.439 2.994 1.00 0.43 H new ATOM 0 HA SER A 40 -0.417 10.588 4.943 1.00 0.32 H new ATOM 0 HB2 SER A 40 2.000 11.197 4.558 1.00 0.41 H new ATOM 0 HB3 SER A 40 1.707 12.758 5.300 1.00 0.41 H new ATOM 0 HG SER A 40 0.877 11.407 7.180 1.00 1.39 H new ATOM 604 N THR A 41 -1.981 13.064 5.426 1.00 0.25 N ATOM 605 CA THR A 41 -2.854 13.801 6.325 1.00 0.26 C ATOM 606 C THR A 41 -4.286 13.281 6.232 1.00 0.24 C ATOM 607 O THR A 41 -4.703 12.449 7.038 1.00 0.27 O ATOM 608 CB THR A 41 -2.814 15.321 6.061 1.00 0.37 C ATOM 609 OG1 THR A 41 -1.465 15.794 6.148 1.00 1.39 O ATOM 610 CG2 THR A 41 -3.677 16.067 7.070 1.00 1.35 C ATOM 0 H THR A 41 -2.242 13.106 4.441 1.00 0.25 H new ATOM 0 HA THR A 41 -2.483 13.638 7.337 1.00 0.26 H new ATOM 0 HB THR A 41 -3.205 15.505 5.060 1.00 0.37 H new ATOM 0 HG1 THR A 41 -1.445 16.759 5.978 1.00 1.39 H new ATOM 0 HG21 THR A 41 -3.634 17.137 6.865 1.00 1.35 H new ATOM 0 HG22 THR A 41 -4.708 15.724 6.991 1.00 1.35 H new ATOM 0 HG23 THR A 41 -3.307 15.875 8.077 1.00 1.35 H new ATOM 618 N LEU A 42 -5.035 13.767 5.252 1.00 0.29 N ATOM 619 CA LEU A 42 -6.409 13.329 5.058 1.00 0.32 C ATOM 620 C LEU A 42 -6.480 12.161 4.080 1.00 0.26 C ATOM 621 O LEU A 42 -7.524 11.526 3.940 1.00 0.29 O ATOM 622 CB LEU A 42 -7.277 14.485 4.553 1.00 0.46 C ATOM 623 CG LEU A 42 -7.375 15.687 5.495 1.00 0.95 C ATOM 624 CD1 LEU A 42 -6.233 16.660 5.244 1.00 1.83 C ATOM 625 CD2 LEU A 42 -8.716 16.384 5.333 1.00 1.60 C ATOM 0 H LEU A 42 -4.714 14.464 4.580 1.00 0.29 H new ATOM 0 HA LEU A 42 -6.790 12.995 6.023 1.00 0.32 H new ATOM 0 HB2 LEU A 42 -6.880 14.825 3.596 1.00 0.46 H new ATOM 0 HB3 LEU A 42 -8.282 14.108 4.365 1.00 0.46 H new ATOM 0 HG LEU A 42 -7.297 15.326 6.520 1.00 0.95 H new ATOM 0 HD11 LEU A 42 -6.321 17.507 5.924 1.00 1.83 H new ATOM 0 HD12 LEU A 42 -5.282 16.156 5.414 1.00 1.83 H new ATOM 0 HD13 LEU A 42 -6.277 17.015 4.214 1.00 1.83 H new ATOM 0 HD21 LEU A 42 -8.767 17.236 6.011 1.00 1.60 H new ATOM 0 HD22 LEU A 42 -8.824 16.731 4.305 1.00 1.60 H new ATOM 0 HD23 LEU A 42 -9.520 15.686 5.567 1.00 1.60 H new ATOM 637 N VAL A 43 -5.369 11.877 3.400 1.00 0.25 N ATOM 638 CA VAL A 43 -5.343 10.807 2.422 1.00 0.27 C ATOM 639 C VAL A 43 -4.872 9.492 3.039 1.00 0.24 C ATOM 640 O VAL A 43 -5.597 8.497 3.035 1.00 0.29 O ATOM 641 CB VAL A 43 -4.446 11.165 1.222 1.00 0.36 C ATOM 642 CG1 VAL A 43 -4.904 10.418 -0.016 1.00 0.53 C ATOM 643 CG2 VAL A 43 -4.444 12.667 0.959 1.00 0.49 C ATOM 0 H VAL A 43 -4.485 12.373 3.512 1.00 0.25 H new ATOM 0 HA VAL A 43 -6.367 10.679 2.071 1.00 0.27 H new ATOM 0 HB VAL A 43 -3.427 10.865 1.464 1.00 0.36 H new ATOM 0 HG11 VAL A 43 -4.262 10.680 -0.857 1.00 0.53 H new ATOM 0 HG12 VAL A 43 -4.846 9.345 0.165 1.00 0.53 H new ATOM 0 HG13 VAL A 43 -5.934 10.692 -0.246 1.00 0.53 H new ATOM 0 HG21 VAL A 43 -3.802 12.886 0.106 1.00 0.49 H new ATOM 0 HG22 VAL A 43 -5.459 13.000 0.744 1.00 0.49 H new ATOM 0 HG23 VAL A 43 -4.070 13.190 1.839 1.00 0.49 H new ATOM 653 N LEU A 44 -3.650 9.498 3.569 1.00 0.20 N ATOM 654 CA LEU A 44 -3.069 8.305 4.174 1.00 0.22 C ATOM 655 C LEU A 44 -4.023 7.626 5.143 1.00 0.25 C ATOM 656 O LEU A 44 -4.249 6.430 5.047 1.00 0.38 O ATOM 657 CB LEU A 44 -1.763 8.645 4.888 1.00 0.23 C ATOM 658 CG LEU A 44 -1.108 7.492 5.657 1.00 0.37 C ATOM 659 CD1 LEU A 44 -1.785 7.291 7.005 1.00 1.13 C ATOM 660 CD2 LEU A 44 -1.157 6.207 4.842 1.00 1.29 C ATOM 0 H LEU A 44 -3.044 10.318 3.591 1.00 0.20 H new ATOM 0 HA LEU A 44 -2.868 7.606 3.362 1.00 0.22 H new ATOM 0 HB2 LEU A 44 -1.052 9.015 4.149 1.00 0.23 H new ATOM 0 HB3 LEU A 44 -1.953 9.461 5.585 1.00 0.23 H new ATOM 0 HG LEU A 44 -0.064 7.751 5.832 1.00 0.37 H new ATOM 0 HD11 LEU A 44 -1.305 6.468 7.534 1.00 1.13 H new ATOM 0 HD12 LEU A 44 -1.697 8.203 7.596 1.00 1.13 H new ATOM 0 HD13 LEU A 44 -2.839 7.058 6.852 1.00 1.13 H new ATOM 0 HD21 LEU A 44 -0.687 5.401 5.405 1.00 1.29 H new ATOM 0 HD22 LEU A 44 -2.195 5.947 4.634 1.00 1.29 H new ATOM 0 HD23 LEU A 44 -0.624 6.352 3.902 1.00 1.29 H new ATOM 672 N LEU A 45 -4.574 8.383 6.083 1.00 0.22 N ATOM 673 CA LEU A 45 -5.495 7.817 7.068 1.00 0.27 C ATOM 674 C LEU A 45 -6.555 6.955 6.400 1.00 0.25 C ATOM 675 O LEU A 45 -7.017 5.973 6.975 1.00 0.29 O ATOM 676 CB LEU A 45 -6.150 8.931 7.880 1.00 0.32 C ATOM 677 CG LEU A 45 -5.174 9.833 8.631 1.00 0.34 C ATOM 678 CD1 LEU A 45 -5.923 10.927 9.376 1.00 0.43 C ATOM 679 CD2 LEU A 45 -4.322 9.016 9.591 1.00 0.37 C ATOM 0 H LEU A 45 -4.403 9.383 6.187 1.00 0.22 H new ATOM 0 HA LEU A 45 -4.920 7.180 7.740 1.00 0.27 H new ATOM 0 HB2 LEU A 45 -6.749 9.547 7.209 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -6.836 8.483 8.599 1.00 0.32 H new ATOM 0 HG LEU A 45 -4.513 10.305 7.904 1.00 0.34 H new ATOM 0 HD11 LEU A 45 -5.211 11.560 9.905 1.00 0.43 H new ATOM 0 HD12 LEU A 45 -6.487 11.531 8.665 1.00 0.43 H new ATOM 0 HD13 LEU A 45 -6.609 10.475 10.092 1.00 0.43 H new ATOM 0 HD21 LEU A 45 -3.632 9.676 10.117 1.00 0.37 H new ATOM 0 HD22 LEU A 45 -4.967 8.514 10.313 1.00 0.37 H new ATOM 0 HD23 LEU A 45 -3.756 8.271 9.031 1.00 0.37 H new ATOM 691 N TYR A 46 -6.939 7.321 5.190 1.00 0.28 N ATOM 692 CA TYR A 46 -7.925 6.545 4.463 1.00 0.27 C ATOM 693 C TYR A 46 -7.255 5.379 3.766 1.00 0.23 C ATOM 694 O TYR A 46 -7.898 4.377 3.461 1.00 0.24 O ATOM 695 CB TYR A 46 -8.707 7.432 3.497 1.00 0.30 C ATOM 696 CG TYR A 46 -9.623 8.401 4.209 1.00 0.39 C ATOM 697 CD1 TYR A 46 -9.104 9.443 4.969 1.00 0.59 C ATOM 698 CD2 TYR A 46 -11.004 8.269 4.134 1.00 0.73 C ATOM 699 CE1 TYR A 46 -9.937 10.327 5.630 1.00 0.69 C ATOM 700 CE2 TYR A 46 -11.842 9.148 4.792 1.00 0.81 C ATOM 701 CZ TYR A 46 -11.304 10.176 5.538 1.00 0.63 C ATOM 702 OH TYR A 46 -12.135 11.053 6.195 1.00 0.76 O ATOM 0 H TYR A 46 -6.587 8.141 4.696 1.00 0.28 H new ATOM 0 HA TYR A 46 -8.650 6.134 5.166 1.00 0.27 H new ATOM 0 HB2 TYR A 46 -8.007 7.990 2.874 1.00 0.30 H new ATOM 0 HB3 TYR A 46 -9.297 6.804 2.829 1.00 0.30 H new ATOM 0 HD1 TYR A 46 -8.033 9.564 5.044 1.00 0.59 H new ATOM 0 HD2 TYR A 46 -11.430 7.465 3.551 1.00 0.73 H new ATOM 0 HE1 TYR A 46 -9.518 11.132 6.216 1.00 0.69 H new ATOM 0 HE2 TYR A 46 -12.913 9.031 4.723 1.00 0.81 H new ATOM 0 HH TYR A 46 -12.612 11.605 5.540 1.00 0.76 H new ATOM 712 N GLN A 47 -5.964 5.511 3.481 1.00 0.23 N ATOM 713 CA GLN A 47 -5.239 4.405 2.900 1.00 0.22 C ATOM 714 C GLN A 47 -4.574 3.581 3.980 1.00 0.23 C ATOM 715 O GLN A 47 -4.001 2.547 3.695 1.00 0.23 O ATOM 716 CB GLN A 47 -4.301 4.817 1.764 1.00 0.32 C ATOM 717 CG GLN A 47 -2.854 5.083 2.112 1.00 0.32 C ATOM 718 CD GLN A 47 -2.062 3.859 2.539 1.00 0.48 C ATOM 719 OE1 GLN A 47 -1.229 3.934 3.442 1.00 1.12 O ATOM 720 NE2 GLN A 47 -2.289 2.729 1.880 1.00 1.11 N ATOM 0 H GLN A 47 -5.415 6.356 3.641 1.00 0.23 H new ATOM 0 HA GLN A 47 -5.965 3.759 2.407 1.00 0.22 H new ATOM 0 HB2 GLN A 47 -4.326 4.033 1.007 1.00 0.32 H new ATOM 0 HB3 GLN A 47 -4.707 5.718 1.303 1.00 0.32 H new ATOM 0 HG2 GLN A 47 -2.364 5.531 1.247 1.00 0.32 H new ATOM 0 HG3 GLN A 47 -2.818 5.819 2.915 1.00 0.32 H new ATOM 0 HE21 GLN A 47 -2.987 2.703 1.137 1.00 1.11 H new ATOM 0 HE22 GLN A 47 -1.765 1.886 2.117 1.00 1.11 H new ATOM 729 N GLN A 48 -4.672 4.008 5.249 1.00 0.27 N ATOM 730 CA GLN A 48 -4.151 3.183 6.345 1.00 0.30 C ATOM 731 C GLN A 48 -4.760 1.798 6.138 1.00 0.26 C ATOM 732 O GLN A 48 -4.173 0.757 6.433 1.00 0.28 O ATOM 733 CB GLN A 48 -4.561 3.758 7.705 1.00 0.35 C ATOM 734 CG GLN A 48 -6.044 3.597 8.012 1.00 0.35 C ATOM 735 CD GLN A 48 -6.511 4.502 9.139 1.00 0.61 C ATOM 736 OE1 GLN A 48 -7.653 4.961 9.147 1.00 1.28 O ATOM 737 NE2 GLN A 48 -5.634 4.756 10.105 1.00 1.42 N ATOM 0 H GLN A 48 -5.094 4.892 5.534 1.00 0.27 H new ATOM 0 HA GLN A 48 -3.061 3.150 6.340 1.00 0.30 H new ATOM 0 HB2 GLN A 48 -3.981 3.268 8.487 1.00 0.35 H new ATOM 0 HB3 GLN A 48 -4.305 4.817 7.735 1.00 0.35 H new ATOM 0 HG2 GLN A 48 -6.622 3.814 7.114 1.00 0.35 H new ATOM 0 HG3 GLN A 48 -6.245 2.559 8.278 1.00 0.35 H new ATOM 0 HE21 GLN A 48 -4.697 4.356 10.061 1.00 1.42 H new ATOM 0 HE22 GLN A 48 -5.898 5.351 10.890 1.00 1.42 H new ATOM 746 N GLN A 49 -5.982 1.866 5.612 1.00 0.23 N ATOM 747 CA GLN A 49 -6.758 0.731 5.199 1.00 0.21 C ATOM 748 C GLN A 49 -5.976 -0.064 4.164 1.00 0.20 C ATOM 749 O GLN A 49 -5.807 -1.279 4.272 1.00 0.25 O ATOM 750 CB GLN A 49 -8.039 1.266 4.555 1.00 0.22 C ATOM 751 CG GLN A 49 -8.902 2.207 5.404 1.00 0.30 C ATOM 752 CD GLN A 49 -8.519 2.295 6.876 1.00 0.49 C ATOM 753 OE1 GLN A 49 -7.978 1.359 7.457 1.00 1.19 O ATOM 754 NE2 GLN A 49 -8.830 3.429 7.492 1.00 1.37 N ATOM 0 H GLN A 49 -6.463 2.753 5.462 1.00 0.23 H new ATOM 0 HA GLN A 49 -6.985 0.086 6.048 1.00 0.21 H new ATOM 0 HB2 GLN A 49 -7.765 1.791 3.640 1.00 0.22 H new ATOM 0 HB3 GLN A 49 -8.653 0.414 4.263 1.00 0.22 H new ATOM 0 HG2 GLN A 49 -8.852 3.207 4.973 1.00 0.30 H new ATOM 0 HG3 GLN A 49 -9.940 1.882 5.335 1.00 0.30 H new ATOM 0 HE21 GLN A 49 -9.279 4.184 6.974 1.00 1.37 H new ATOM 0 HE22 GLN A 49 -8.620 3.545 8.483 1.00 1.37 H new ATOM 763 N GLN A 50 -5.509 0.660 3.157 1.00 0.19 N ATOM 764 CA GLN A 50 -4.751 0.081 2.051 1.00 0.25 C ATOM 765 C GLN A 50 -3.246 0.039 2.290 1.00 0.36 C ATOM 766 O GLN A 50 -2.726 0.646 3.221 1.00 0.49 O ATOM 767 CB GLN A 50 -5.068 0.868 0.788 1.00 0.24 C ATOM 768 CG GLN A 50 -6.560 0.889 0.521 1.00 0.21 C ATOM 769 CD GLN A 50 -7.043 -0.386 -0.143 1.00 0.25 C ATOM 770 OE1 GLN A 50 -6.323 -1.002 -0.927 1.00 0.92 O ATOM 771 NE2 GLN A 50 -8.264 -0.792 0.180 1.00 1.06 N ATOM 0 H GLN A 50 -5.644 1.668 3.081 1.00 0.19 H new ATOM 0 HA GLN A 50 -5.057 -0.961 1.952 1.00 0.25 H new ATOM 0 HB2 GLN A 50 -4.699 1.889 0.889 1.00 0.24 H new ATOM 0 HB3 GLN A 50 -4.549 0.424 -0.061 1.00 0.24 H new ATOM 0 HG2 GLN A 50 -7.093 1.031 1.461 1.00 0.21 H new ATOM 0 HG3 GLN A 50 -6.801 1.741 -0.114 1.00 0.21 H new ATOM 0 HE21 GLN A 50 -8.826 -0.248 0.835 1.00 1.06 H new ATOM 0 HE22 GLN A 50 -8.641 -1.648 -0.227 1.00 1.06 H new ATOM 780 N PRO A 51 -2.529 -0.744 1.468 1.00 0.64 N ATOM 781 CA PRO A 51 -1.084 -0.845 1.537 1.00 0.78 C ATOM 782 C PRO A 51 -0.424 0.236 0.681 1.00 0.62 C ATOM 783 O PRO A 51 0.797 0.383 0.680 1.00 1.00 O ATOM 784 CB PRO A 51 -0.786 -2.240 0.964 1.00 1.17 C ATOM 785 CG PRO A 51 -2.083 -2.758 0.413 1.00 1.36 C ATOM 786 CD PRO A 51 -3.060 -1.613 0.416 1.00 0.98 C ATOM 0 HA PRO A 51 -0.701 -0.710 2.549 1.00 0.78 H new ATOM 0 HB2 PRO A 51 -0.027 -2.185 0.184 1.00 1.17 H new ATOM 0 HB3 PRO A 51 -0.400 -2.903 1.738 1.00 1.17 H new ATOM 0 HG2 PRO A 51 -1.945 -3.143 -0.598 1.00 1.36 H new ATOM 0 HG3 PRO A 51 -2.456 -3.583 1.020 1.00 1.36 H new ATOM 0 HD2 PRO A 51 -3.095 -1.107 -0.549 1.00 0.98 H new ATOM 0 HD3 PRO A 51 -4.074 -1.946 0.638 1.00 0.98 H new