USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 264 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 35 GLN : amide:sc= 0.277 K(o=0.28,f=-3.3!) USER MOD Set 1.2: A 36 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 32 HIS : no HE2:sc= -1.02 K(o=-1.5,f=-2.4!) USER MOD Set 2.2: B 51 TYR OH : rot 53:sc= -0.458! USER MOD Single : A 19 MET CE :methyl 160:sc= -4.92! (180deg=-6.55!) USER MOD Single : A 21 LYS NZ :NH3+ -115:sc= 0 (180deg=-0.0644) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0.0559 USER MOD Single : A 26 GLN : amide:sc= -0.0468 X(o=-0.047,f=-0.064) USER MOD Single : A 28 TYR OH : rot 15:sc= -2.23! USER MOD Single : A 31 ASN : amide:sc= -13.3! C(o=-13!,f=-13!) USER MOD Single : A 37 THR OG1 : rot 32:sc= -0.206 USER MOD Single : A 38 THR OG1 : rot 139:sc= -0.402 USER MOD Single : A 40 GLN : amide:sc= -0.234 X(o=-0.23,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 109 N PRO A 12 -0.685 -11.117 -3.204 1.00 0.00 N ATOM 110 CA PRO A 12 -2.077 -11.132 -2.694 1.00 0.00 C ATOM 111 C PRO A 12 -2.748 -9.775 -2.928 1.00 0.00 C ATOM 112 O PRO A 12 -3.849 -9.697 -3.434 1.00 0.00 O ATOM 113 CB PRO A 12 -1.911 -11.402 -1.200 1.00 0.00 C ATOM 114 CG PRO A 12 -0.534 -10.918 -0.868 1.00 0.00 C ATOM 115 CD PRO A 12 0.302 -11.058 -2.115 1.00 0.00 C ATOM 0 HA PRO A 12 -2.705 -11.873 -3.190 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.666 -10.874 -0.617 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.021 -12.463 -0.976 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.561 -9.880 -0.538 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.108 -11.501 -0.052 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.980 -10.213 -2.237 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.916 -11.958 -2.084 1.00 0.00 H new ATOM 123 N LEU A 13 -2.086 -8.705 -2.566 1.00 0.00 N ATOM 124 CA LEU A 13 -2.671 -7.339 -2.760 1.00 0.00 C ATOM 125 C LEU A 13 -3.981 -7.202 -1.969 1.00 0.00 C ATOM 126 O LEU A 13 -4.692 -8.168 -1.778 1.00 0.00 O ATOM 127 CB LEU A 13 -2.935 -7.206 -4.267 1.00 0.00 C ATOM 128 CG LEU A 13 -1.860 -6.319 -4.899 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.980 -6.376 -6.420 1.00 0.00 C ATOM 130 CD2 LEU A 13 -2.050 -4.876 -4.435 1.00 0.00 C ATOM 0 H LEU A 13 -1.159 -8.717 -2.141 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.999 -6.559 -2.403 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.931 -8.190 -4.736 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.922 -6.776 -4.437 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.876 -6.675 -4.595 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.214 -5.744 -6.869 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.846 -7.404 -6.757 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.966 -6.021 -6.721 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.284 -4.245 -4.886 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.036 -4.523 -4.739 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.966 -4.829 -3.349 1.00 0.00 H new ATOM 142 N PRO A 14 -4.266 -5.997 -1.532 1.00 0.00 N ATOM 143 CA PRO A 14 -5.501 -5.745 -0.764 1.00 0.00 C ATOM 144 C PRO A 14 -6.684 -5.484 -1.712 1.00 0.00 C ATOM 145 O PRO A 14 -6.545 -4.852 -2.740 1.00 0.00 O ATOM 146 CB PRO A 14 -5.143 -4.520 0.073 1.00 0.00 C ATOM 147 CG PRO A 14 -4.027 -3.826 -0.662 1.00 0.00 C ATOM 148 CD PRO A 14 -3.481 -4.767 -1.705 1.00 0.00 C ATOM 0 HA PRO A 14 -5.818 -6.586 -0.147 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.004 -3.861 0.188 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.828 -4.811 1.075 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.393 -2.913 -1.131 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.240 -3.534 0.033 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.598 -4.359 -2.709 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.417 -4.950 -1.557 1.00 0.00 H new ATOM 156 N ALA A 15 -7.841 -6.000 -1.378 1.00 0.00 N ATOM 157 CA ALA A 15 -9.043 -5.828 -2.258 1.00 0.00 C ATOM 158 C ALA A 15 -9.642 -4.426 -2.142 1.00 0.00 C ATOM 159 O ALA A 15 -9.911 -3.942 -1.061 1.00 0.00 O ATOM 160 CB ALA A 15 -10.041 -6.853 -1.741 1.00 0.00 C ATOM 0 H ALA A 15 -8.007 -6.537 -0.527 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.785 -5.963 -3.308 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.957 -6.798 -2.330 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.614 -7.852 -1.826 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.269 -6.644 -0.696 1.00 0.00 H new ATOM 166 N GLY A 16 -9.868 -3.780 -3.257 1.00 0.00 N ATOM 167 CA GLY A 16 -10.453 -2.412 -3.226 1.00 0.00 C ATOM 168 C GLY A 16 -9.319 -1.417 -3.008 1.00 0.00 C ATOM 169 O GLY A 16 -9.435 -0.471 -2.254 1.00 0.00 O ATOM 0 H GLY A 16 -9.671 -4.145 -4.189 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.972 -2.199 -4.160 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -11.189 -2.331 -2.427 1.00 0.00 H new ATOM 173 N TRP A 17 -8.208 -1.646 -3.650 1.00 0.00 N ATOM 174 CA TRP A 17 -7.042 -0.745 -3.472 1.00 0.00 C ATOM 175 C TRP A 17 -6.486 -0.293 -4.828 1.00 0.00 C ATOM 176 O TRP A 17 -6.579 -0.995 -5.815 1.00 0.00 O ATOM 177 CB TRP A 17 -6.025 -1.611 -2.726 1.00 0.00 C ATOM 178 CG TRP A 17 -6.347 -1.597 -1.264 1.00 0.00 C ATOM 179 CD1 TRP A 17 -7.452 -2.141 -0.700 1.00 0.00 C ATOM 180 CD2 TRP A 17 -5.566 -1.039 -0.171 1.00 0.00 C ATOM 181 NE1 TRP A 17 -7.405 -1.927 0.668 1.00 0.00 N ATOM 182 CE2 TRP A 17 -6.259 -1.252 1.041 1.00 0.00 C ATOM 183 CE3 TRP A 17 -4.338 -0.367 -0.120 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -5.744 -0.808 2.261 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -3.815 0.077 1.101 1.00 0.00 C ATOM 186 CH2 TRP A 17 -4.518 -0.142 2.290 1.00 0.00 C ATOM 0 H TRP A 17 -8.059 -2.423 -4.293 1.00 0.00 H new ATOM 0 HA TRP A 17 -7.294 0.169 -2.934 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.050 -2.632 -3.107 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -5.016 -1.233 -2.892 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -8.240 -2.656 -1.229 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -8.128 -2.231 1.320 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.788 -0.189 -1.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -6.291 -0.979 3.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -2.865 0.590 1.124 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.113 0.204 3.229 1.00 0.00 H new ATOM 197 N GLU A 18 -5.901 0.876 -4.876 1.00 0.00 N ATOM 198 CA GLU A 18 -5.324 1.380 -6.158 1.00 0.00 C ATOM 199 C GLU A 18 -3.879 1.826 -5.927 1.00 0.00 C ATOM 200 O GLU A 18 -3.567 3.001 -5.933 1.00 0.00 O ATOM 201 CB GLU A 18 -6.204 2.567 -6.571 1.00 0.00 C ATOM 202 CG GLU A 18 -6.301 3.583 -5.426 1.00 0.00 C ATOM 203 CD GLU A 18 -7.308 4.672 -5.802 1.00 0.00 C ATOM 204 OE1 GLU A 18 -7.384 5.003 -6.973 1.00 0.00 O ATOM 205 OE2 GLU A 18 -7.986 5.157 -4.911 1.00 0.00 O ATOM 0 H GLU A 18 -5.798 1.505 -4.080 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.308 0.616 -6.935 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.787 3.046 -7.457 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.200 2.214 -6.838 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.612 3.085 -4.508 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.324 4.026 -5.233 1.00 0.00 H new ATOM 212 N MET A 19 -2.996 0.893 -5.704 1.00 0.00 N ATOM 213 CA MET A 19 -1.572 1.248 -5.445 1.00 0.00 C ATOM 214 C MET A 19 -1.051 2.266 -6.456 1.00 0.00 C ATOM 215 O MET A 19 -1.094 2.062 -7.653 1.00 0.00 O ATOM 216 CB MET A 19 -0.798 -0.065 -5.544 1.00 0.00 C ATOM 217 CG MET A 19 -0.860 -0.626 -6.963 1.00 0.00 C ATOM 218 SD MET A 19 -1.158 -2.413 -6.903 1.00 0.00 S ATOM 219 CE MET A 19 -2.811 -2.363 -6.168 1.00 0.00 C ATOM 0 H MET A 19 -3.201 -0.106 -5.690 1.00 0.00 H new ATOM 0 HA MET A 19 -1.455 1.716 -4.467 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.241 0.098 -5.258 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.212 -0.790 -4.843 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.654 -0.134 -7.524 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.074 -0.421 -7.486 1.00 0.00 H new ATOM 0 HE1 MET A 19 -3.325 -3.304 -6.363 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.726 -2.212 -5.092 1.00 0.00 H new ATOM 0 HE3 MET A 19 -3.379 -1.542 -6.606 1.00 0.00 H new ATOM 229 N ALA A 20 -0.547 3.360 -5.962 1.00 0.00 N ATOM 230 CA ALA A 20 0.000 4.416 -6.854 1.00 0.00 C ATOM 231 C ALA A 20 1.504 4.556 -6.600 1.00 0.00 C ATOM 232 O ALA A 20 2.190 3.580 -6.372 1.00 0.00 O ATOM 233 CB ALA A 20 -0.753 5.683 -6.445 1.00 0.00 C ATOM 0 H ALA A 20 -0.490 3.570 -4.965 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.125 4.201 -7.915 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.413 6.521 -7.054 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.822 5.535 -6.596 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.561 5.897 -5.394 1.00 0.00 H new ATOM 239 N LYS A 21 2.030 5.751 -6.626 1.00 0.00 N ATOM 240 CA LYS A 21 3.489 5.916 -6.373 1.00 0.00 C ATOM 241 C LYS A 21 3.766 7.275 -5.723 1.00 0.00 C ATOM 242 O LYS A 21 3.263 8.294 -6.151 1.00 0.00 O ATOM 243 CB LYS A 21 4.148 5.832 -7.749 1.00 0.00 C ATOM 244 CG LYS A 21 4.072 4.391 -8.263 1.00 0.00 C ATOM 245 CD LYS A 21 4.862 4.274 -9.569 1.00 0.00 C ATOM 246 CE LYS A 21 3.902 4.378 -10.756 1.00 0.00 C ATOM 247 NZ LYS A 21 3.304 3.019 -10.883 1.00 0.00 N ATOM 0 H LYS A 21 1.517 6.613 -6.810 1.00 0.00 H new ATOM 0 HA LYS A 21 3.875 5.157 -5.693 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.648 6.505 -8.446 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.188 6.153 -7.687 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.476 3.706 -7.518 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.033 4.106 -8.427 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.613 5.062 -9.624 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.395 3.324 -9.600 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.135 5.132 -10.580 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.428 4.665 -11.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.595 2.595 -11.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.632 2.421 -10.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.267 3.092 -10.853 1.00 0.00 H new ATOM 261 N THR A 22 4.564 7.292 -4.690 1.00 0.00 N ATOM 262 CA THR A 22 4.876 8.581 -4.008 1.00 0.00 C ATOM 263 C THR A 22 5.466 9.580 -5.006 1.00 0.00 C ATOM 264 O THR A 22 5.444 9.362 -6.202 1.00 0.00 O ATOM 265 CB THR A 22 5.908 8.224 -2.935 1.00 0.00 C ATOM 266 OG1 THR A 22 7.110 7.797 -3.560 1.00 0.00 O ATOM 267 CG2 THR A 22 5.366 7.100 -2.048 1.00 0.00 C ATOM 0 H THR A 22 5.014 6.469 -4.289 1.00 0.00 H new ATOM 0 HA THR A 22 3.987 9.046 -3.581 1.00 0.00 H new ATOM 0 HB THR A 22 6.107 9.102 -2.320 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.772 7.570 -2.874 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.104 6.850 -1.286 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.445 7.428 -1.567 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.163 6.220 -2.659 1.00 0.00 H new ATOM 275 N SER A 23 5.992 10.673 -4.527 1.00 0.00 N ATOM 276 CA SER A 23 6.584 11.684 -5.451 1.00 0.00 C ATOM 277 C SER A 23 7.891 11.153 -6.047 1.00 0.00 C ATOM 278 O SER A 23 8.330 11.591 -7.091 1.00 0.00 O ATOM 279 CB SER A 23 6.852 12.909 -4.577 1.00 0.00 C ATOM 280 OG SER A 23 5.820 13.035 -3.608 1.00 0.00 O ATOM 0 H SER A 23 6.038 10.911 -3.536 1.00 0.00 H new ATOM 0 HA SER A 23 5.925 11.916 -6.287 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.819 12.812 -4.083 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.898 13.806 -5.194 1.00 0.00 H new ATOM 0 HG SER A 23 5.993 13.819 -3.046 1.00 0.00 H new ATOM 300 N GLY A 25 10.337 4.023 -4.111 1.00 0.00 N ATOM 301 CA GLY A 25 10.949 2.684 -3.875 1.00 0.00 C ATOM 302 C GLY A 25 10.032 1.856 -2.972 1.00 0.00 C ATOM 303 O GLY A 25 9.519 0.828 -3.368 1.00 0.00 O ATOM 0 HA2 GLY A 25 11.103 2.170 -4.824 1.00 0.00 H new ATOM 0 HA3 GLY A 25 11.929 2.797 -3.411 1.00 0.00 H new ATOM 307 N GLN A 26 9.820 2.296 -1.762 1.00 0.00 N ATOM 308 CA GLN A 26 8.935 1.532 -0.834 1.00 0.00 C ATOM 309 C GLN A 26 7.578 1.272 -1.493 1.00 0.00 C ATOM 310 O GLN A 26 6.953 0.255 -1.267 1.00 0.00 O ATOM 311 CB GLN A 26 8.772 2.434 0.389 1.00 0.00 C ATOM 312 CG GLN A 26 8.042 1.667 1.493 1.00 0.00 C ATOM 313 CD GLN A 26 9.002 0.668 2.142 1.00 0.00 C ATOM 314 OE1 GLN A 26 10.000 1.053 2.718 1.00 0.00 O ATOM 315 NE2 GLN A 26 8.741 -0.609 2.072 1.00 0.00 N ATOM 0 H GLN A 26 10.220 3.151 -1.375 1.00 0.00 H new ATOM 0 HA GLN A 26 9.352 0.560 -0.571 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.748 2.763 0.744 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.211 3.330 0.122 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.662 2.361 2.242 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.181 1.143 1.078 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.903 -0.933 1.588 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.375 -1.283 2.501 1.00 0.00 H new ATOM 324 N ARG A 27 7.117 2.184 -2.305 1.00 0.00 N ATOM 325 CA ARG A 27 5.800 1.992 -2.980 1.00 0.00 C ATOM 326 C ARG A 27 4.706 1.732 -1.941 1.00 0.00 C ATOM 327 O ARG A 27 4.975 1.567 -0.769 1.00 0.00 O ATOM 328 CB ARG A 27 5.984 0.773 -3.885 1.00 0.00 C ATOM 329 CG ARG A 27 6.493 1.226 -5.255 1.00 0.00 C ATOM 330 CD ARG A 27 7.148 0.042 -5.971 1.00 0.00 C ATOM 331 NE ARG A 27 8.411 0.596 -6.545 1.00 0.00 N ATOM 332 CZ ARG A 27 9.238 -0.172 -7.217 1.00 0.00 C ATOM 333 NH1 ARG A 27 8.981 -1.443 -7.406 1.00 0.00 N ATOM 334 NH2 ARG A 27 10.335 0.340 -7.707 1.00 0.00 N ATOM 0 H ARG A 27 7.596 3.056 -2.531 1.00 0.00 H new ATOM 0 HA ARG A 27 5.497 2.873 -3.546 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.691 0.076 -3.435 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.038 0.242 -3.994 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.668 1.615 -5.852 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.212 2.037 -5.138 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.353 -0.775 -5.279 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.500 -0.356 -6.752 1.00 0.00 H new ATOM 0 HE ARG A 27 8.634 1.583 -6.413 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.126 -1.852 -7.028 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.636 -2.023 -7.931 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.544 1.329 -7.566 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.983 -0.249 -8.230 1.00 0.00 H new ATOM 348 N TYR A 28 3.471 1.694 -2.363 1.00 0.00 N ATOM 349 CA TYR A 28 2.360 1.445 -1.402 1.00 0.00 C ATOM 350 C TYR A 28 1.073 1.139 -2.161 1.00 0.00 C ATOM 351 O TYR A 28 0.992 1.328 -3.359 1.00 0.00 O ATOM 352 CB TYR A 28 2.232 2.738 -0.584 1.00 0.00 C ATOM 353 CG TYR A 28 1.750 3.889 -1.450 1.00 0.00 C ATOM 354 CD1 TYR A 28 2.541 4.371 -2.505 1.00 0.00 C ATOM 355 CD2 TYR A 28 0.514 4.494 -1.180 1.00 0.00 C ATOM 356 CE1 TYR A 28 2.095 5.448 -3.279 1.00 0.00 C ATOM 357 CE2 TYR A 28 0.070 5.567 -1.959 1.00 0.00 C ATOM 358 CZ TYR A 28 0.860 6.047 -3.007 1.00 0.00 C ATOM 359 OH TYR A 28 0.423 7.114 -3.769 1.00 0.00 O ATOM 0 H TYR A 28 3.184 1.825 -3.333 1.00 0.00 H new ATOM 0 HA TYR A 28 2.552 0.588 -0.756 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.536 2.583 0.240 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.197 2.990 -0.143 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.494 3.910 -2.719 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.097 4.130 -0.367 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.706 5.818 -4.089 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.885 6.026 -1.750 1.00 0.00 H new ATOM 0 HH TYR A 28 0.960 7.174 -4.586 1.00 0.00 H new ATOM 369 N PHE A 29 0.068 0.648 -1.484 1.00 0.00 N ATOM 370 CA PHE A 29 -1.191 0.318 -2.203 1.00 0.00 C ATOM 371 C PHE A 29 -2.253 1.395 -2.027 1.00 0.00 C ATOM 372 O PHE A 29 -3.371 1.266 -2.484 1.00 0.00 O ATOM 373 CB PHE A 29 -1.618 -1.040 -1.657 1.00 0.00 C ATOM 374 CG PHE A 29 -0.542 -2.026 -2.028 1.00 0.00 C ATOM 375 CD1 PHE A 29 -0.575 -2.653 -3.277 1.00 0.00 C ATOM 376 CD2 PHE A 29 0.514 -2.273 -1.148 1.00 0.00 C ATOM 377 CE1 PHE A 29 0.448 -3.530 -3.646 1.00 0.00 C ATOM 378 CE2 PHE A 29 1.536 -3.156 -1.512 1.00 0.00 C ATOM 379 CZ PHE A 29 1.504 -3.784 -2.764 1.00 0.00 C ATOM 0 H PHE A 29 0.066 0.465 -0.481 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.044 0.275 -3.282 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -1.745 -0.997 -0.575 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.577 -1.340 -2.079 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.392 -2.459 -3.957 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.542 -1.782 -0.186 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.424 -4.012 -4.612 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.349 -3.353 -0.829 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.294 -4.464 -3.048 1.00 0.00 H new ATOM 389 N LEU A 30 -1.887 2.481 -1.437 1.00 0.00 N ATOM 390 CA LEU A 30 -2.847 3.611 -1.282 1.00 0.00 C ATOM 391 C LEU A 30 -4.180 3.137 -0.680 1.00 0.00 C ATOM 392 O LEU A 30 -5.034 2.618 -1.371 1.00 0.00 O ATOM 393 CB LEU A 30 -3.049 4.098 -2.718 1.00 0.00 C ATOM 394 CG LEU A 30 -3.098 5.627 -2.748 1.00 0.00 C ATOM 395 CD1 LEU A 30 -2.141 6.147 -3.823 1.00 0.00 C ATOM 396 CD2 LEU A 30 -4.519 6.092 -3.069 1.00 0.00 C ATOM 0 H LEU A 30 -0.958 2.646 -1.049 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.480 4.385 -0.608 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.237 3.739 -3.350 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.974 3.688 -3.123 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.801 6.015 -1.774 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.176 7.236 -3.845 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.126 5.821 -3.595 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.439 5.755 -4.796 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.549 7.181 -3.089 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.818 5.702 -4.042 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.204 5.724 -2.305 1.00 0.00 H new ATOM 408 N ASN A 31 -4.376 3.330 0.601 1.00 0.00 N ATOM 409 CA ASN A 31 -5.664 2.906 1.231 1.00 0.00 C ATOM 410 C ASN A 31 -6.734 3.975 0.984 1.00 0.00 C ATOM 411 O ASN A 31 -7.337 4.486 1.907 1.00 0.00 O ATOM 412 CB ASN A 31 -5.361 2.792 2.729 1.00 0.00 C ATOM 413 CG ASN A 31 -6.348 1.829 3.405 1.00 0.00 C ATOM 414 OD1 ASN A 31 -5.955 1.009 4.211 1.00 0.00 O ATOM 415 ND2 ASN A 31 -7.623 1.903 3.132 1.00 0.00 N ATOM 0 H ASN A 31 -3.703 3.761 1.235 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.038 1.967 0.822 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.341 2.437 2.874 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.426 3.775 3.195 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.281 1.275 3.594 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -7.961 2.589 2.457 1.00 0.00 H new ATOM 422 N HIS A 32 -6.970 4.321 -0.252 1.00 0.00 N ATOM 423 CA HIS A 32 -7.998 5.359 -0.549 1.00 0.00 C ATOM 424 C HIS A 32 -9.400 4.808 -0.279 1.00 0.00 C ATOM 425 O HIS A 32 -10.321 5.548 0.007 1.00 0.00 O ATOM 426 CB HIS A 32 -7.823 5.679 -2.034 1.00 0.00 C ATOM 427 CG HIS A 32 -8.859 6.683 -2.458 1.00 0.00 C ATOM 428 ND1 HIS A 32 -9.822 6.391 -3.410 1.00 0.00 N ATOM 429 CD2 HIS A 32 -9.097 7.977 -2.066 1.00 0.00 C ATOM 430 CE1 HIS A 32 -10.589 7.488 -3.561 1.00 0.00 C ATOM 431 NE2 HIS A 32 -10.189 8.483 -2.765 1.00 0.00 N ATOM 0 H HIS A 32 -6.497 3.931 -1.067 1.00 0.00 H new ATOM 0 HA HIS A 32 -7.881 6.246 0.074 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -6.823 6.074 -2.216 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.919 4.769 -2.626 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -9.931 5.506 -3.906 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -8.524 8.519 -1.328 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.425 7.555 -4.242 1.00 0.00 H new ATOM 439 N ILE A 33 -9.572 3.515 -0.374 1.00 0.00 N ATOM 440 CA ILE A 33 -10.917 2.911 -0.127 1.00 0.00 C ATOM 441 C ILE A 33 -11.534 3.468 1.160 1.00 0.00 C ATOM 442 O ILE A 33 -12.658 3.930 1.178 1.00 0.00 O ATOM 443 CB ILE A 33 -10.671 1.399 -0.010 1.00 0.00 C ATOM 444 CG1 ILE A 33 -11.964 0.700 0.419 1.00 0.00 C ATOM 445 CG2 ILE A 33 -9.567 1.082 1.004 1.00 0.00 C ATOM 446 CD1 ILE A 33 -12.373 -0.319 -0.644 1.00 0.00 C ATOM 0 H ILE A 33 -8.837 2.849 -0.613 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.618 3.142 -0.929 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.351 1.037 -0.987 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -11.819 0.202 1.378 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -12.758 1.434 0.558 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -9.422 0.003 1.059 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -8.638 1.558 0.691 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.855 1.460 1.985 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -13.293 -0.816 -0.337 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -12.535 0.191 -1.594 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.582 -1.060 -0.761 1.00 0.00 H new ATOM 458 N ASP A 34 -10.804 3.424 2.227 1.00 0.00 N ATOM 459 CA ASP A 34 -11.334 3.944 3.520 1.00 0.00 C ATOM 460 C ASP A 34 -10.185 4.266 4.482 1.00 0.00 C ATOM 461 O ASP A 34 -10.231 3.933 5.650 1.00 0.00 O ATOM 462 CB ASP A 34 -12.198 2.812 4.075 1.00 0.00 C ATOM 463 CG ASP A 34 -12.804 3.240 5.413 1.00 0.00 C ATOM 464 OD1 ASP A 34 -13.659 4.111 5.402 1.00 0.00 O ATOM 465 OD2 ASP A 34 -12.403 2.691 6.427 1.00 0.00 O ATOM 0 H ASP A 34 -9.856 3.049 2.267 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.900 4.866 3.390 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -12.990 2.565 3.368 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -11.596 1.913 4.207 1.00 0.00 H new ATOM 470 N GLN A 35 -9.157 4.916 4.006 1.00 0.00 N ATOM 471 CA GLN A 35 -8.013 5.260 4.903 1.00 0.00 C ATOM 472 C GLN A 35 -6.980 6.108 4.154 1.00 0.00 C ATOM 473 O GLN A 35 -7.311 6.850 3.249 1.00 0.00 O ATOM 474 CB GLN A 35 -7.411 3.916 5.317 1.00 0.00 C ATOM 475 CG GLN A 35 -7.232 3.886 6.837 1.00 0.00 C ATOM 476 CD GLN A 35 -5.802 3.457 7.175 1.00 0.00 C ATOM 477 OE1 GLN A 35 -4.860 4.168 6.890 1.00 0.00 O ATOM 478 NE2 GLN A 35 -5.600 2.316 7.774 1.00 0.00 N ATOM 0 H GLN A 35 -9.059 5.223 3.038 1.00 0.00 H new ATOM 0 HA GLN A 35 -8.331 5.845 5.766 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.061 3.101 5.000 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.450 3.768 4.824 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.436 4.871 7.257 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.946 3.194 7.284 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -6.391 1.719 8.014 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -4.651 2.021 8.003 1.00 0.00 H new ATOM 487 N THR A 36 -5.731 6.011 4.525 1.00 0.00 N ATOM 488 CA THR A 36 -4.681 6.818 3.837 1.00 0.00 C ATOM 489 C THR A 36 -3.590 5.904 3.274 1.00 0.00 C ATOM 490 O THR A 36 -3.537 4.727 3.568 1.00 0.00 O ATOM 491 CB THR A 36 -4.110 7.731 4.923 1.00 0.00 C ATOM 492 OG1 THR A 36 -3.691 6.942 6.028 1.00 0.00 O ATOM 493 CG2 THR A 36 -5.183 8.722 5.377 1.00 0.00 C ATOM 0 H THR A 36 -5.392 5.408 5.275 1.00 0.00 H new ATOM 0 HA THR A 36 -5.081 7.384 2.996 1.00 0.00 H new ATOM 0 HB THR A 36 -3.258 8.282 4.525 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.323 7.524 6.725 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.774 9.372 6.151 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.503 9.326 4.528 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.037 8.176 5.776 1.00 0.00 H new ATOM 501 N THR A 37 -2.718 6.439 2.464 1.00 0.00 N ATOM 502 CA THR A 37 -1.630 5.603 1.877 1.00 0.00 C ATOM 503 C THR A 37 -0.892 4.830 2.976 1.00 0.00 C ATOM 504 O THR A 37 -0.478 5.390 3.972 1.00 0.00 O ATOM 505 CB THR A 37 -0.687 6.594 1.196 1.00 0.00 C ATOM 506 OG1 THR A 37 -0.098 7.436 2.179 1.00 0.00 O ATOM 507 CG2 THR A 37 -1.470 7.445 0.195 1.00 0.00 C ATOM 0 H THR A 37 -2.711 7.419 2.183 1.00 0.00 H new ATOM 0 HA THR A 37 -2.019 4.862 1.178 1.00 0.00 H new ATOM 0 HB THR A 37 0.095 6.047 0.668 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.014 6.935 3.014 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.795 8.151 -0.289 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.920 6.799 -0.558 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.254 7.993 0.718 1.00 0.00 H new ATOM 515 N THR A 38 -0.721 3.549 2.796 1.00 0.00 N ATOM 516 CA THR A 38 -0.004 2.737 3.821 1.00 0.00 C ATOM 517 C THR A 38 1.148 1.972 3.166 1.00 0.00 C ATOM 518 O THR A 38 1.038 1.498 2.052 1.00 0.00 O ATOM 519 CB THR A 38 -1.054 1.768 4.374 1.00 0.00 C ATOM 520 OG1 THR A 38 -0.426 0.848 5.255 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.714 1.005 3.224 1.00 0.00 C ATOM 0 H THR A 38 -1.047 3.028 1.982 1.00 0.00 H new ATOM 0 HA THR A 38 0.428 3.352 4.610 1.00 0.00 H new ATOM 0 HB THR A 38 -1.816 2.331 4.913 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.997 0.703 6.038 1.00 0.00 H new ATOM 0 HG21 THR A 38 -2.460 0.318 3.624 1.00 0.00 H new ATOM 0 HG22 THR A 38 -2.197 1.711 2.549 1.00 0.00 H new ATOM 0 HG23 THR A 38 -0.957 0.442 2.679 1.00 0.00 H new ATOM 529 N TRP A 39 2.259 1.857 3.841 1.00 0.00 N ATOM 530 CA TRP A 39 3.422 1.135 3.247 1.00 0.00 C ATOM 531 C TRP A 39 3.111 -0.357 3.080 1.00 0.00 C ATOM 532 O TRP A 39 2.716 -0.800 2.020 1.00 0.00 O ATOM 533 CB TRP A 39 4.567 1.342 4.239 1.00 0.00 C ATOM 534 CG TRP A 39 5.020 2.767 4.188 1.00 0.00 C ATOM 535 CD1 TRP A 39 5.180 3.569 5.266 1.00 0.00 C ATOM 536 CD2 TRP A 39 5.374 3.571 3.024 1.00 0.00 C ATOM 537 NE1 TRP A 39 5.607 4.813 4.839 1.00 0.00 N ATOM 538 CE2 TRP A 39 5.741 4.865 3.467 1.00 0.00 C ATOM 539 CE3 TRP A 39 5.408 3.309 1.642 1.00 0.00 C ATOM 540 CZ2 TRP A 39 6.131 5.861 2.570 1.00 0.00 C ATOM 541 CZ3 TRP A 39 5.801 4.308 0.738 1.00 0.00 C ATOM 542 CH2 TRP A 39 6.162 5.582 1.201 1.00 0.00 C ATOM 0 H TRP A 39 2.412 2.231 4.777 1.00 0.00 H new ATOM 0 HA TRP A 39 3.669 1.510 2.254 1.00 0.00 H new ATOM 0 HB2 TRP A 39 4.239 1.089 5.247 1.00 0.00 H new ATOM 0 HB3 TRP A 39 5.396 0.677 3.998 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.003 3.284 6.293 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.799 5.597 5.463 1.00 0.00 H new ATOM 0 HE3 TRP A 39 5.130 2.332 1.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.407 6.841 2.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 5.826 4.095 -0.320 1.00 0.00 H new ATOM 0 HH2 TRP A 39 6.464 6.346 0.500 1.00 0.00 H new ATOM 553 N GLN A 40 3.294 -1.140 4.111 1.00 0.00 N ATOM 554 CA GLN A 40 3.018 -2.601 3.991 1.00 0.00 C ATOM 555 C GLN A 40 1.798 -2.991 4.833 1.00 0.00 C ATOM 556 O GLN A 40 1.925 -3.595 5.880 1.00 0.00 O ATOM 557 CB GLN A 40 4.276 -3.286 4.523 1.00 0.00 C ATOM 558 CG GLN A 40 4.957 -4.055 3.388 1.00 0.00 C ATOM 559 CD GLN A 40 6.475 -3.950 3.540 1.00 0.00 C ATOM 560 OE1 GLN A 40 7.190 -3.848 2.562 1.00 0.00 O ATOM 561 NE2 GLN A 40 7.003 -3.971 4.733 1.00 0.00 N ATOM 0 H GLN A 40 3.621 -0.832 5.027 1.00 0.00 H new ATOM 0 HA GLN A 40 2.795 -2.891 2.964 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.960 -2.544 4.936 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.017 -3.967 5.334 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.650 -5.101 3.408 1.00 0.00 H new ATOM 0 HG3 GLN A 40 4.648 -3.650 2.424 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.404 -4.057 5.554 1.00 0.00 H new ATOM 0 HE22 GLN A 40 8.015 -3.902 4.844 1.00 0.00 H new ATOM 570 N ASP A 41 0.622 -2.656 4.382 1.00 0.00 N ATOM 571 CA ASP A 41 -0.602 -3.014 5.157 1.00 0.00 C ATOM 572 C ASP A 41 -0.925 -4.505 4.985 1.00 0.00 C ATOM 573 O ASP A 41 -1.002 -5.231 5.958 1.00 0.00 O ATOM 574 CB ASP A 41 -1.714 -2.152 4.563 1.00 0.00 C ATOM 575 CG ASP A 41 -2.263 -1.213 5.639 1.00 0.00 C ATOM 576 OD1 ASP A 41 -1.519 -0.890 6.551 1.00 0.00 O ATOM 577 OD2 ASP A 41 -3.415 -0.832 5.533 1.00 0.00 O ATOM 0 H ASP A 41 0.454 -2.151 3.512 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.478 -2.839 6.226 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.331 -1.574 3.722 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -2.512 -2.785 4.177 1.00 0.00 H new ATOM 582 N PRO A 42 -1.108 -4.921 3.754 1.00 0.00 N ATOM 583 CA PRO A 42 -1.429 -6.344 3.481 1.00 0.00 C ATOM 584 C PRO A 42 -0.190 -7.220 3.688 1.00 0.00 C ATOM 585 O PRO A 42 0.772 -6.814 4.312 1.00 0.00 O ATOM 586 CB PRO A 42 -1.857 -6.343 2.017 1.00 0.00 C ATOM 587 CG PRO A 42 -1.191 -5.145 1.417 1.00 0.00 C ATOM 588 CD PRO A 42 -1.036 -4.127 2.517 1.00 0.00 C ATOM 0 HA PRO A 42 -2.198 -6.744 4.142 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -1.547 -7.259 1.515 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.941 -6.280 1.923 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -0.220 -5.412 1.000 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.788 -4.741 0.600 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.087 -3.597 2.438 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -1.825 -3.376 2.479 1.00 0.00 H new ATOM 667 N PRO B 47 9.592 11.225 2.950 1.00 0.00 N ATOM 668 CA PRO B 47 8.337 11.898 2.531 1.00 0.00 C ATOM 669 C PRO B 47 7.268 10.857 2.166 1.00 0.00 C ATOM 670 O PRO B 47 7.401 10.166 1.176 1.00 0.00 O ATOM 671 CB PRO B 47 8.753 12.699 1.301 1.00 0.00 C ATOM 672 CG PRO B 47 9.950 11.986 0.760 1.00 0.00 C ATOM 673 CD PRO B 47 10.649 11.346 1.933 1.00 0.00 C ATOM 0 HA PRO B 47 7.903 12.521 3.313 1.00 0.00 H new ATOM 0 HB2 PRO B 47 7.950 12.737 0.565 1.00 0.00 H new ATOM 0 HB3 PRO B 47 8.993 13.729 1.564 1.00 0.00 H new ATOM 0 HG2 PRO B 47 9.653 11.233 0.030 1.00 0.00 H new ATOM 0 HG3 PRO B 47 10.615 12.682 0.248 1.00 0.00 H new ATOM 0 HD2 PRO B 47 11.063 10.373 1.669 1.00 0.00 H new ATOM 0 HD3 PRO B 47 11.477 11.959 2.288 1.00 0.00 H new ATOM 681 N PRO B 48 6.238 10.773 2.977 1.00 0.00 N ATOM 682 CA PRO B 48 5.151 9.798 2.713 1.00 0.00 C ATOM 683 C PRO B 48 4.304 10.252 1.517 1.00 0.00 C ATOM 684 O PRO B 48 4.267 11.423 1.198 1.00 0.00 O ATOM 685 CB PRO B 48 4.330 9.817 3.998 1.00 0.00 C ATOM 686 CG PRO B 48 4.595 11.157 4.608 1.00 0.00 C ATOM 687 CD PRO B 48 5.987 11.561 4.194 1.00 0.00 C ATOM 0 HA PRO B 48 5.520 8.803 2.465 1.00 0.00 H new ATOM 0 HB2 PRO B 48 3.269 9.681 3.790 1.00 0.00 H new ATOM 0 HB3 PRO B 48 4.629 9.012 4.669 1.00 0.00 H new ATOM 0 HG2 PRO B 48 3.863 11.888 4.265 1.00 0.00 H new ATOM 0 HG3 PRO B 48 4.514 11.109 5.694 1.00 0.00 H new ATOM 0 HD2 PRO B 48 6.050 12.631 3.997 1.00 0.00 H new ATOM 0 HD3 PRO B 48 6.716 11.337 4.973 1.00 0.00 H new ATOM 695 N PRO B 49 3.644 9.307 0.891 1.00 0.00 N ATOM 696 CA PRO B 49 2.789 9.629 -0.278 1.00 0.00 C ATOM 697 C PRO B 49 1.520 10.367 0.171 1.00 0.00 C ATOM 698 O PRO B 49 0.983 10.080 1.224 1.00 0.00 O ATOM 699 CB PRO B 49 2.445 8.261 -0.862 1.00 0.00 C ATOM 700 CG PRO B 49 2.576 7.307 0.281 1.00 0.00 C ATOM 701 CD PRO B 49 3.625 7.870 1.205 1.00 0.00 C ATOM 0 HA PRO B 49 3.280 10.282 -0.999 1.00 0.00 H new ATOM 0 HB2 PRO B 49 1.435 8.250 -1.271 1.00 0.00 H new ATOM 0 HB3 PRO B 49 3.122 7.998 -1.675 1.00 0.00 H new ATOM 0 HG2 PRO B 49 1.624 7.194 0.801 1.00 0.00 H new ATOM 0 HG3 PRO B 49 2.865 6.318 -0.073 1.00 0.00 H new ATOM 0 HD2 PRO B 49 3.372 7.693 2.250 1.00 0.00 H new ATOM 0 HD3 PRO B 49 4.598 7.411 1.031 1.00 0.00 H new ATOM 709 N PRO B 50 1.081 11.300 -0.639 1.00 0.00 N ATOM 710 CA PRO B 50 -0.137 12.079 -0.304 1.00 0.00 C ATOM 711 C PRO B 50 -1.389 11.212 -0.472 1.00 0.00 C ATOM 712 O PRO B 50 -1.306 10.025 -0.714 1.00 0.00 O ATOM 713 CB PRO B 50 -0.126 13.219 -1.317 1.00 0.00 C ATOM 714 CG PRO B 50 0.666 12.702 -2.476 1.00 0.00 C ATOM 715 CD PRO B 50 1.663 11.716 -1.925 1.00 0.00 C ATOM 0 HA PRO B 50 -0.148 12.433 0.727 1.00 0.00 H new ATOM 0 HB2 PRO B 50 -1.138 13.487 -1.619 1.00 0.00 H new ATOM 0 HB3 PRO B 50 0.330 14.116 -0.897 1.00 0.00 H new ATOM 0 HG2 PRO B 50 0.013 12.223 -3.206 1.00 0.00 H new ATOM 0 HG3 PRO B 50 1.174 13.518 -2.990 1.00 0.00 H new ATOM 0 HD2 PRO B 50 1.797 10.867 -2.596 1.00 0.00 H new ATOM 0 HD3 PRO B 50 2.643 12.173 -1.790 1.00 0.00 H new ATOM 723 N TYR B 51 -2.548 11.799 -0.346 1.00 0.00 N ATOM 724 CA TYR B 51 -3.804 11.010 -0.499 1.00 0.00 C ATOM 725 C TYR B 51 -4.499 11.372 -1.815 1.00 0.00 C ATOM 726 O TYR B 51 -4.988 10.516 -2.526 1.00 0.00 O ATOM 727 CB TYR B 51 -4.672 11.412 0.694 1.00 0.00 C ATOM 728 CG TYR B 51 -5.796 10.417 0.856 1.00 0.00 C ATOM 729 CD1 TYR B 51 -5.521 9.045 0.865 1.00 0.00 C ATOM 730 CD2 TYR B 51 -7.115 10.869 0.996 1.00 0.00 C ATOM 731 CE1 TYR B 51 -6.563 8.123 1.016 1.00 0.00 C ATOM 732 CE2 TYR B 51 -8.157 9.946 1.147 1.00 0.00 C ATOM 733 CZ TYR B 51 -7.881 8.574 1.158 1.00 0.00 C ATOM 734 OH TYR B 51 -8.909 7.663 1.304 1.00 0.00 O ATOM 0 H TYR B 51 -2.680 12.790 -0.144 1.00 0.00 H new ATOM 0 HA TYR B 51 -3.617 9.936 -0.524 1.00 0.00 H new ATOM 0 HB2 TYR B 51 -4.069 11.446 1.601 1.00 0.00 H new ATOM 0 HB3 TYR B 51 -5.077 12.413 0.542 1.00 0.00 H new ATOM 0 HD1 TYR B 51 -4.504 8.697 0.755 1.00 0.00 H new ATOM 0 HD2 TYR B 51 -7.328 11.928 0.987 1.00 0.00 H new ATOM 0 HE1 TYR B 51 -6.351 7.064 1.023 1.00 0.00 H new ATOM 0 HE2 TYR B 51 -9.174 10.293 1.255 1.00 0.00 H new ATOM 0 HH TYR B 51 -8.704 7.054 2.044 1.00 0.00 H new