USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=8 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 32 HIS : no HD1:sc= -0.728 X(o=-0.89,f=-0.95) USER MOD Set 1.2: B 51 TYR OH : rot 180:sc= -0.161 USER MOD Set 2.1: A 31 ASN : amide:sc= -8.36! C(o=-7.9!,f=-11!) USER MOD Set 2.2: A 36 THR OG1 : rot -160:sc= 0.494 USER MOD Single : A 19 MET CE :methyl -150:sc= -0.644 (180deg=-2.7!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -1.57 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.272 X(o=-0.27,f=-0.55) USER MOD Single : A 28 TYR OH : rot 172:sc= -0.867 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 37 THR OG1 : rot 32:sc= -0.744 USER MOD Single : A 38 THR OG1 : rot -4:sc= -0.36 USER MOD Single : A 40 GLN : amide:sc= -0.222 X(o=-0.22,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N PRO A 12 -1.342 -11.226 -2.651 1.00 0.00 N ATOM 110 CA PRO A 12 -0.285 -10.776 -1.709 1.00 0.00 C ATOM 111 C PRO A 12 -0.670 -9.433 -1.085 1.00 0.00 C ATOM 112 O PRO A 12 -0.627 -9.258 0.117 1.00 0.00 O ATOM 113 CB PRO A 12 0.943 -10.621 -2.600 1.00 0.00 C ATOM 114 CG PRO A 12 0.393 -10.382 -3.972 1.00 0.00 C ATOM 115 CD PRO A 12 -0.926 -11.102 -4.044 1.00 0.00 C ATOM 0 HA PRO A 12 -0.124 -11.467 -0.881 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.566 -9.789 -2.273 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.566 -11.515 -2.574 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.262 -9.316 -4.155 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.078 -10.754 -4.733 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.655 -10.541 -4.629 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.822 -12.078 -4.517 1.00 0.00 H new ATOM 123 N LEU A 13 -1.042 -8.481 -1.896 1.00 0.00 N ATOM 124 CA LEU A 13 -1.425 -7.146 -1.359 1.00 0.00 C ATOM 125 C LEU A 13 -2.944 -7.118 -1.070 1.00 0.00 C ATOM 126 O LEU A 13 -3.635 -8.078 -1.349 1.00 0.00 O ATOM 127 CB LEU A 13 -0.979 -6.157 -2.462 1.00 0.00 C ATOM 128 CG LEU A 13 -2.075 -5.940 -3.514 1.00 0.00 C ATOM 129 CD1 LEU A 13 -2.766 -4.600 -3.256 1.00 0.00 C ATOM 130 CD2 LEU A 13 -1.436 -5.923 -4.904 1.00 0.00 C ATOM 0 H LEU A 13 -1.097 -8.571 -2.911 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.957 -6.890 -0.409 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.717 -5.201 -2.008 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.080 -6.536 -2.948 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.808 -6.744 -3.455 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.545 -4.443 -4.002 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.212 -4.606 -2.261 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.034 -3.795 -3.321 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.208 -5.769 -5.658 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.708 -5.114 -4.960 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.936 -6.874 -5.086 1.00 0.00 H new ATOM 142 N PRO A 14 -3.413 -6.033 -0.501 1.00 0.00 N ATOM 143 CA PRO A 14 -4.860 -5.918 -0.155 1.00 0.00 C ATOM 144 C PRO A 14 -5.758 -5.922 -1.401 1.00 0.00 C ATOM 145 O PRO A 14 -5.296 -5.865 -2.522 1.00 0.00 O ATOM 146 CB PRO A 14 -4.939 -4.598 0.600 1.00 0.00 C ATOM 147 CG PRO A 14 -3.751 -3.818 0.138 1.00 0.00 C ATOM 148 CD PRO A 14 -2.668 -4.820 -0.128 1.00 0.00 C ATOM 0 HA PRO A 14 -5.218 -6.763 0.433 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.867 -4.072 0.379 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.912 -4.757 1.678 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.985 -3.250 -0.762 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.439 -3.100 0.896 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.005 -4.493 -0.929 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.047 -4.984 0.753 1.00 0.00 H new ATOM 156 N ALA A 15 -7.050 -6.020 -1.193 1.00 0.00 N ATOM 157 CA ALA A 15 -8.016 -6.066 -2.336 1.00 0.00 C ATOM 158 C ALA A 15 -8.679 -4.708 -2.562 1.00 0.00 C ATOM 159 O ALA A 15 -8.906 -3.961 -1.635 1.00 0.00 O ATOM 160 CB ALA A 15 -9.066 -7.074 -1.891 1.00 0.00 C ATOM 0 H ALA A 15 -7.480 -6.071 -0.270 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.523 -6.331 -3.271 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -9.823 -7.178 -2.668 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.592 -8.040 -1.715 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.536 -6.728 -0.970 1.00 0.00 H new ATOM 166 N GLY A 16 -9.003 -4.378 -3.789 1.00 0.00 N ATOM 167 CA GLY A 16 -9.657 -3.059 -4.065 1.00 0.00 C ATOM 168 C GLY A 16 -8.851 -1.953 -3.387 1.00 0.00 C ATOM 169 O GLY A 16 -9.371 -0.917 -3.022 1.00 0.00 O ATOM 0 H GLY A 16 -8.844 -4.963 -4.609 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.709 -2.882 -5.139 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.681 -3.061 -3.692 1.00 0.00 H new ATOM 173 N TRP A 17 -7.585 -2.188 -3.201 1.00 0.00 N ATOM 174 CA TRP A 17 -6.723 -1.184 -2.531 1.00 0.00 C ATOM 175 C TRP A 17 -5.864 -0.458 -3.567 1.00 0.00 C ATOM 176 O TRP A 17 -4.922 -1.009 -4.101 1.00 0.00 O ATOM 177 CB TRP A 17 -5.851 -2.018 -1.594 1.00 0.00 C ATOM 178 CG TRP A 17 -6.231 -1.755 -0.174 1.00 0.00 C ATOM 179 CD1 TRP A 17 -7.339 -2.230 0.447 1.00 0.00 C ATOM 180 CD2 TRP A 17 -5.507 -0.979 0.815 1.00 0.00 C ATOM 181 NE1 TRP A 17 -7.347 -1.768 1.753 1.00 0.00 N ATOM 182 CE2 TRP A 17 -6.235 -0.992 2.026 1.00 0.00 C ATOM 183 CE3 TRP A 17 -4.303 -0.265 0.771 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -5.778 -0.315 3.158 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -3.834 0.415 1.903 1.00 0.00 C ATOM 186 CH2 TRP A 17 -4.572 0.392 3.098 1.00 0.00 C ATOM 0 H TRP A 17 -7.107 -3.042 -3.488 1.00 0.00 H new ATOM 0 HA TRP A 17 -7.288 -0.417 -2.002 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -5.969 -3.078 -1.821 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.800 -1.774 -1.749 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -8.090 -2.863 -0.002 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -8.082 -1.975 2.430 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.730 -0.238 -0.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -6.351 -0.337 4.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -2.902 0.959 1.856 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.209 0.919 3.968 1.00 0.00 H new ATOM 197 N GLU A 18 -6.175 0.775 -3.856 1.00 0.00 N ATOM 198 CA GLU A 18 -5.365 1.523 -4.857 1.00 0.00 C ATOM 199 C GLU A 18 -3.923 1.622 -4.373 1.00 0.00 C ATOM 200 O GLU A 18 -3.666 1.725 -3.190 1.00 0.00 O ATOM 201 CB GLU A 18 -5.990 2.916 -4.932 1.00 0.00 C ATOM 202 CG GLU A 18 -5.972 3.405 -6.382 1.00 0.00 C ATOM 203 CD GLU A 18 -7.303 3.060 -7.053 1.00 0.00 C ATOM 204 OE1 GLU A 18 -8.327 3.494 -6.552 1.00 0.00 O ATOM 205 OE2 GLU A 18 -7.276 2.365 -8.057 1.00 0.00 O ATOM 0 H GLU A 18 -6.951 1.295 -3.445 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.358 1.033 -5.830 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.014 2.888 -4.559 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.438 3.609 -4.296 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.806 4.482 -6.412 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.148 2.940 -6.924 1.00 0.00 H new ATOM 212 N MET A 19 -2.979 1.596 -5.268 1.00 0.00 N ATOM 213 CA MET A 19 -1.565 1.696 -4.830 1.00 0.00 C ATOM 214 C MET A 19 -0.830 2.765 -5.635 1.00 0.00 C ATOM 215 O MET A 19 -1.116 2.994 -6.794 1.00 0.00 O ATOM 216 CB MET A 19 -0.971 0.309 -5.039 1.00 0.00 C ATOM 217 CG MET A 19 -0.915 -0.038 -6.530 1.00 0.00 C ATOM 218 SD MET A 19 -2.455 -0.853 -7.020 1.00 0.00 S ATOM 219 CE MET A 19 -2.329 -2.272 -5.905 1.00 0.00 C ATOM 0 H MET A 19 -3.124 1.511 -6.274 1.00 0.00 H new ATOM 0 HA MET A 19 -1.476 1.998 -3.786 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.032 0.270 -4.614 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.571 -0.432 -4.510 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.767 0.867 -7.119 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.066 -0.691 -6.730 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.821 -3.134 -6.356 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.279 -2.505 -5.729 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.811 -2.034 -4.957 1.00 0.00 H new ATOM 229 N ALA A 20 0.099 3.438 -5.021 1.00 0.00 N ATOM 230 CA ALA A 20 0.839 4.508 -5.740 1.00 0.00 C ATOM 231 C ALA A 20 2.171 4.796 -5.044 1.00 0.00 C ATOM 232 O ALA A 20 2.333 4.544 -3.867 1.00 0.00 O ATOM 233 CB ALA A 20 -0.086 5.724 -5.654 1.00 0.00 C ATOM 0 H ALA A 20 0.378 3.293 -4.051 1.00 0.00 H new ATOM 0 HA ALA A 20 1.079 4.236 -6.768 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.378 6.570 -6.161 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.038 5.492 -6.132 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.258 5.977 -4.608 1.00 0.00 H new ATOM 239 N LYS A 21 3.125 5.322 -5.762 1.00 0.00 N ATOM 240 CA LYS A 21 4.444 5.627 -5.137 1.00 0.00 C ATOM 241 C LYS A 21 4.478 7.083 -4.668 1.00 0.00 C ATOM 242 O LYS A 21 3.628 7.877 -5.019 1.00 0.00 O ATOM 243 CB LYS A 21 5.470 5.399 -6.247 1.00 0.00 C ATOM 244 CG LYS A 21 6.860 5.219 -5.630 1.00 0.00 C ATOM 245 CD LYS A 21 7.598 6.561 -5.634 1.00 0.00 C ATOM 246 CE LYS A 21 8.442 6.682 -4.363 1.00 0.00 C ATOM 247 NZ LYS A 21 9.749 6.056 -4.711 1.00 0.00 N ATOM 0 H LYS A 21 3.049 5.554 -6.752 1.00 0.00 H new ATOM 0 HA LYS A 21 4.643 5.005 -4.264 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.202 4.517 -6.829 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.472 6.245 -6.934 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.771 4.844 -4.611 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.427 4.478 -6.194 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.235 6.635 -6.515 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.883 7.382 -5.688 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.568 7.724 -4.070 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.969 6.170 -3.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.385 6.100 -3.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.598 5.063 -4.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.178 6.568 -5.508 1.00 0.00 H new ATOM 261 N THR A 22 5.454 7.442 -3.881 1.00 0.00 N ATOM 262 CA THR A 22 5.538 8.847 -3.394 1.00 0.00 C ATOM 263 C THR A 22 6.376 9.690 -4.360 1.00 0.00 C ATOM 264 O THR A 22 7.216 10.467 -3.953 1.00 0.00 O ATOM 265 CB THR A 22 6.221 8.757 -2.028 1.00 0.00 C ATOM 266 OG1 THR A 22 7.547 8.277 -2.197 1.00 0.00 O ATOM 267 CG2 THR A 22 5.440 7.802 -1.127 1.00 0.00 C ATOM 0 H THR A 22 6.196 6.824 -3.554 1.00 0.00 H new ATOM 0 HA THR A 22 4.558 9.319 -3.326 1.00 0.00 H new ATOM 0 HB THR A 22 6.247 9.744 -1.567 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.988 8.220 -1.324 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.928 7.739 -0.154 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.423 8.172 -1.000 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.412 6.813 -1.583 1.00 0.00 H new ATOM 275 N SER A 23 6.153 9.538 -5.635 1.00 0.00 N ATOM 276 CA SER A 23 6.935 10.328 -6.633 1.00 0.00 C ATOM 277 C SER A 23 6.440 10.025 -8.050 1.00 0.00 C ATOM 278 O SER A 23 5.818 10.850 -8.690 1.00 0.00 O ATOM 279 CB SER A 23 8.383 9.864 -6.464 1.00 0.00 C ATOM 280 OG SER A 23 9.100 10.100 -7.668 1.00 0.00 O ATOM 0 H SER A 23 5.463 8.901 -6.032 1.00 0.00 H new ATOM 0 HA SER A 23 6.831 11.402 -6.480 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.853 10.398 -5.638 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.409 8.803 -6.214 1.00 0.00 H new ATOM 0 HG SER A 23 10.028 9.804 -7.559 1.00 0.00 H new ATOM 300 N GLY A 25 8.941 3.702 -7.749 1.00 0.00 N ATOM 301 CA GLY A 25 9.347 2.287 -7.513 1.00 0.00 C ATOM 302 C GLY A 25 9.164 1.946 -6.032 1.00 0.00 C ATOM 303 O GLY A 25 10.071 1.471 -5.378 1.00 0.00 O ATOM 0 HA2 GLY A 25 8.747 1.617 -8.129 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.387 2.142 -7.805 1.00 0.00 H new ATOM 307 N GLN A 26 7.996 2.185 -5.499 1.00 0.00 N ATOM 308 CA GLN A 26 7.751 1.876 -4.061 1.00 0.00 C ATOM 309 C GLN A 26 6.286 2.148 -3.708 1.00 0.00 C ATOM 310 O GLN A 26 5.985 2.815 -2.737 1.00 0.00 O ATOM 311 CB GLN A 26 8.672 2.822 -3.288 1.00 0.00 C ATOM 312 CG GLN A 26 8.951 2.241 -1.901 1.00 0.00 C ATOM 313 CD GLN A 26 9.777 0.961 -2.041 1.00 0.00 C ATOM 314 OE1 GLN A 26 9.251 -0.130 -1.946 1.00 0.00 O ATOM 315 NE2 GLN A 26 11.060 1.048 -2.266 1.00 0.00 N ATOM 0 H GLN A 26 7.200 2.582 -5.998 1.00 0.00 H new ATOM 0 HA GLN A 26 7.949 0.831 -3.823 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.607 2.961 -3.831 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.208 3.804 -3.196 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.488 2.968 -1.292 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.013 2.027 -1.389 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.503 1.963 -2.346 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.620 0.201 -2.362 1.00 0.00 H new ATOM 324 N ARG A 27 5.375 1.637 -4.489 1.00 0.00 N ATOM 325 CA ARG A 27 3.930 1.869 -4.201 1.00 0.00 C ATOM 326 C ARG A 27 3.605 1.469 -2.760 1.00 0.00 C ATOM 327 O ARG A 27 4.055 0.451 -2.270 1.00 0.00 O ATOM 328 CB ARG A 27 3.181 0.972 -5.187 1.00 0.00 C ATOM 329 CG ARG A 27 3.018 1.705 -6.521 1.00 0.00 C ATOM 330 CD ARG A 27 2.965 0.686 -7.660 1.00 0.00 C ATOM 331 NE ARG A 27 4.369 0.588 -8.152 1.00 0.00 N ATOM 332 CZ ARG A 27 4.681 -0.213 -9.145 1.00 0.00 C ATOM 333 NH1 ARG A 27 3.769 -0.951 -9.731 1.00 0.00 N ATOM 334 NH2 ARG A 27 5.919 -0.277 -9.554 1.00 0.00 N ATOM 0 H ARG A 27 5.568 1.069 -5.314 1.00 0.00 H new ATOM 0 HA ARG A 27 3.652 2.917 -4.309 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.728 0.041 -5.336 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.204 0.707 -4.784 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.106 2.302 -6.511 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.849 2.394 -6.673 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.601 -0.280 -7.310 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.291 1.013 -8.452 1.00 0.00 H new ATOM 0 HE ARG A 27 5.097 1.151 -7.712 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.799 -0.908 -9.417 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.029 -1.568 -10.501 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.635 0.292 -9.103 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.170 -0.896 -10.325 1.00 0.00 H new ATOM 348 N TYR A 28 2.822 2.260 -2.075 1.00 0.00 N ATOM 349 CA TYR A 28 2.467 1.919 -0.666 1.00 0.00 C ATOM 350 C TYR A 28 0.986 1.551 -0.569 1.00 0.00 C ATOM 351 O TYR A 28 0.349 1.735 0.449 1.00 0.00 O ATOM 352 CB TYR A 28 2.770 3.176 0.160 1.00 0.00 C ATOM 353 CG TYR A 28 2.134 4.396 -0.478 1.00 0.00 C ATOM 354 CD1 TYR A 28 0.792 4.709 -0.221 1.00 0.00 C ATOM 355 CD2 TYR A 28 2.892 5.220 -1.319 1.00 0.00 C ATOM 356 CE1 TYR A 28 0.213 5.842 -0.807 1.00 0.00 C ATOM 357 CE2 TYR A 28 2.312 6.352 -1.904 1.00 0.00 C ATOM 358 CZ TYR A 28 0.973 6.662 -1.648 1.00 0.00 C ATOM 359 OH TYR A 28 0.401 7.779 -2.223 1.00 0.00 O ATOM 0 H TYR A 28 2.414 3.125 -2.429 1.00 0.00 H new ATOM 0 HA TYR A 28 3.033 1.062 -0.302 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.393 3.051 1.175 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.848 3.318 0.235 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.205 4.077 0.429 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.927 4.982 -1.517 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.821 6.083 -0.609 1.00 0.00 H new ATOM 0 HE2 TYR A 28 2.899 6.985 -2.553 1.00 0.00 H new ATOM 0 HH TYR A 28 1.094 8.307 -2.672 1.00 0.00 H new ATOM 369 N PHE A 29 0.444 1.018 -1.625 1.00 0.00 N ATOM 370 CA PHE A 29 -0.992 0.616 -1.616 1.00 0.00 C ATOM 371 C PHE A 29 -1.877 1.771 -1.163 1.00 0.00 C ATOM 372 O PHE A 29 -2.733 1.621 -0.321 1.00 0.00 O ATOM 373 CB PHE A 29 -1.083 -0.577 -0.659 1.00 0.00 C ATOM 374 CG PHE A 29 -0.067 -1.603 -1.094 1.00 0.00 C ATOM 375 CD1 PHE A 29 -0.257 -2.297 -2.293 1.00 0.00 C ATOM 376 CD2 PHE A 29 1.076 -1.831 -0.324 1.00 0.00 C ATOM 377 CE1 PHE A 29 0.697 -3.220 -2.726 1.00 0.00 C ATOM 378 CE2 PHE A 29 2.030 -2.759 -0.752 1.00 0.00 C ATOM 379 CZ PHE A 29 1.843 -3.454 -1.954 1.00 0.00 C ATOM 0 H PHE A 29 0.935 0.841 -2.501 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.343 0.345 -2.612 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.889 -0.259 0.365 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.086 -1.003 -0.676 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.143 -2.119 -2.885 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.222 -1.291 0.600 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.552 -3.753 -3.654 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.912 -2.940 -0.156 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.581 -4.169 -2.285 1.00 0.00 H new ATOM 389 N LEU A 30 -1.675 2.921 -1.753 1.00 0.00 N ATOM 390 CA LEU A 30 -2.498 4.130 -1.438 1.00 0.00 C ATOM 391 C LEU A 30 -3.976 3.742 -1.233 1.00 0.00 C ATOM 392 O LEU A 30 -4.740 3.646 -2.174 1.00 0.00 O ATOM 393 CB LEU A 30 -2.316 4.978 -2.703 1.00 0.00 C ATOM 394 CG LEU A 30 -3.330 6.129 -2.745 1.00 0.00 C ATOM 395 CD1 LEU A 30 -2.931 7.194 -1.722 1.00 0.00 C ATOM 396 CD2 LEU A 30 -3.337 6.749 -4.144 1.00 0.00 C ATOM 0 H LEU A 30 -0.955 3.077 -2.459 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.204 4.644 -0.523 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.303 5.380 -2.733 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.436 4.350 -3.586 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.324 5.748 -2.509 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.650 8.013 -1.750 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.920 6.754 -0.725 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.938 7.575 -1.961 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.057 7.567 -4.176 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.343 7.131 -4.378 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.616 5.991 -4.876 1.00 0.00 H new ATOM 408 N ASN A 31 -4.370 3.498 -0.013 1.00 0.00 N ATOM 409 CA ASN A 31 -5.781 3.092 0.252 1.00 0.00 C ATOM 410 C ASN A 31 -6.764 4.114 -0.323 1.00 0.00 C ATOM 411 O ASN A 31 -6.821 5.248 0.107 1.00 0.00 O ATOM 412 CB ASN A 31 -5.898 3.034 1.775 1.00 0.00 C ATOM 413 CG ASN A 31 -7.056 2.111 2.160 1.00 0.00 C ATOM 414 OD1 ASN A 31 -7.691 1.525 1.306 1.00 0.00 O ATOM 415 ND2 ASN A 31 -7.358 1.954 3.419 1.00 0.00 N ATOM 0 H ASN A 31 -3.775 3.562 0.813 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.021 2.138 -0.217 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.967 2.668 2.209 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.066 4.033 2.176 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.127 1.339 3.686 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.825 2.446 4.136 1.00 0.00 H new ATOM 422 N HIS A 32 -7.551 3.710 -1.283 1.00 0.00 N ATOM 423 CA HIS A 32 -8.547 4.644 -1.878 1.00 0.00 C ATOM 424 C HIS A 32 -9.951 4.296 -1.370 1.00 0.00 C ATOM 425 O HIS A 32 -10.945 4.639 -1.975 1.00 0.00 O ATOM 426 CB HIS A 32 -8.452 4.420 -3.387 1.00 0.00 C ATOM 427 CG HIS A 32 -9.435 5.315 -4.091 1.00 0.00 C ATOM 428 ND1 HIS A 32 -10.480 4.811 -4.850 1.00 0.00 N ATOM 429 CD2 HIS A 32 -9.545 6.682 -4.160 1.00 0.00 C ATOM 430 CE1 HIS A 32 -11.167 5.861 -5.338 1.00 0.00 C ATOM 431 NE2 HIS A 32 -10.640 7.024 -4.949 1.00 0.00 N ATOM 0 H HIS A 32 -7.546 2.771 -1.681 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.355 5.683 -1.612 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.440 4.630 -3.733 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.660 3.377 -3.624 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -8.883 7.385 -3.676 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -12.040 5.773 -5.968 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -10.969 7.962 -5.180 1.00 0.00 H new ATOM 439 N ILE A 33 -10.032 3.617 -0.257 1.00 0.00 N ATOM 440 CA ILE A 33 -11.368 3.241 0.304 1.00 0.00 C ATOM 441 C ILE A 33 -11.527 3.887 1.675 1.00 0.00 C ATOM 442 O ILE A 33 -12.399 4.702 1.901 1.00 0.00 O ATOM 443 CB ILE A 33 -11.401 1.700 0.468 1.00 0.00 C ATOM 444 CG1 ILE A 33 -10.303 1.003 -0.351 1.00 0.00 C ATOM 445 CG2 ILE A 33 -12.761 1.177 0.004 1.00 0.00 C ATOM 446 CD1 ILE A 33 -10.270 -0.484 0.009 1.00 0.00 C ATOM 0 H ILE A 33 -9.230 3.305 0.291 1.00 0.00 H new ATOM 0 HA ILE A 33 -12.169 3.574 -0.355 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.229 1.478 1.521 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.495 1.127 -1.417 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.335 1.460 -0.146 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.792 0.093 0.116 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -13.549 1.627 0.608 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.913 1.438 -1.043 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -9.492 -0.981 -0.570 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.058 -0.596 1.072 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.236 -0.935 -0.218 1.00 0.00 H new ATOM 458 N ASP A 34 -10.677 3.520 2.590 1.00 0.00 N ATOM 459 CA ASP A 34 -10.753 4.099 3.963 1.00 0.00 C ATOM 460 C ASP A 34 -9.902 5.374 4.055 1.00 0.00 C ATOM 461 O ASP A 34 -9.586 5.845 5.128 1.00 0.00 O ATOM 462 CB ASP A 34 -10.192 3.002 4.872 1.00 0.00 C ATOM 463 CG ASP A 34 -10.112 3.516 6.311 1.00 0.00 C ATOM 464 OD1 ASP A 34 -11.049 4.169 6.740 1.00 0.00 O ATOM 465 OD2 ASP A 34 -9.114 3.247 6.961 1.00 0.00 O ATOM 0 H ASP A 34 -9.929 2.841 2.448 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.767 4.385 4.241 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -10.828 2.118 4.826 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -9.203 2.701 4.527 1.00 0.00 H new ATOM 470 N GLN A 35 -9.534 5.942 2.937 1.00 0.00 N ATOM 471 CA GLN A 35 -8.713 7.187 2.965 1.00 0.00 C ATOM 472 C GLN A 35 -7.461 6.983 3.823 1.00 0.00 C ATOM 473 O GLN A 35 -7.369 7.473 4.931 1.00 0.00 O ATOM 474 CB GLN A 35 -9.622 8.247 3.587 1.00 0.00 C ATOM 475 CG GLN A 35 -9.532 9.538 2.772 1.00 0.00 C ATOM 476 CD GLN A 35 -9.451 10.736 3.719 1.00 0.00 C ATOM 477 OE1 GLN A 35 -10.264 10.874 4.612 1.00 0.00 O ATOM 478 NE2 GLN A 35 -8.497 11.613 3.563 1.00 0.00 N ATOM 0 H GLN A 35 -9.767 5.597 2.006 1.00 0.00 H new ATOM 0 HA GLN A 35 -8.370 7.475 1.971 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -10.652 7.890 3.610 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -9.326 8.435 4.619 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.655 9.512 2.126 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.403 9.632 2.123 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -7.815 11.497 2.814 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.433 12.415 4.191 1.00 0.00 H new ATOM 487 N THR A 36 -6.493 6.265 3.317 1.00 0.00 N ATOM 488 CA THR A 36 -5.244 6.030 4.100 1.00 0.00 C ATOM 489 C THR A 36 -4.151 5.463 3.188 1.00 0.00 C ATOM 490 O THR A 36 -4.338 5.320 1.995 1.00 0.00 O ATOM 491 CB THR A 36 -5.621 5.009 5.180 1.00 0.00 C ATOM 492 OG1 THR A 36 -6.700 4.202 4.725 1.00 0.00 O ATOM 493 CG2 THR A 36 -6.030 5.741 6.458 1.00 0.00 C ATOM 0 H THR A 36 -6.513 5.831 2.394 1.00 0.00 H new ATOM 0 HA THR A 36 -4.857 6.951 4.536 1.00 0.00 H new ATOM 0 HB THR A 36 -4.761 4.373 5.387 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.143 3.784 5.493 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.298 5.013 7.224 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.198 6.350 6.811 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.887 6.382 6.252 1.00 0.00 H new ATOM 501 N THR A 37 -3.014 5.135 3.738 1.00 0.00 N ATOM 502 CA THR A 37 -1.915 4.574 2.899 1.00 0.00 C ATOM 503 C THR A 37 -0.995 3.697 3.750 1.00 0.00 C ATOM 504 O THR A 37 -0.534 4.096 4.801 1.00 0.00 O ATOM 505 CB THR A 37 -1.151 5.789 2.371 1.00 0.00 C ATOM 506 OG1 THR A 37 -0.741 6.600 3.463 1.00 0.00 O ATOM 507 CG2 THR A 37 -2.055 6.599 1.441 1.00 0.00 C ATOM 0 H THR A 37 -2.798 5.231 4.730 1.00 0.00 H new ATOM 0 HA THR A 37 -2.296 3.950 2.091 1.00 0.00 H new ATOM 0 HB THR A 37 -0.274 5.454 1.818 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.564 6.033 4.243 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.509 7.464 1.066 1.00 0.00 H new ATOM 0 HG22 THR A 37 -2.367 5.976 0.603 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.934 6.935 1.990 1.00 0.00 H new ATOM 515 N THR A 38 -0.717 2.504 3.300 1.00 0.00 N ATOM 516 CA THR A 38 0.180 1.605 4.080 1.00 0.00 C ATOM 517 C THR A 38 1.638 1.887 3.704 1.00 0.00 C ATOM 518 O THR A 38 1.993 2.997 3.363 1.00 0.00 O ATOM 519 CB THR A 38 -0.217 0.183 3.670 1.00 0.00 C ATOM 520 OG1 THR A 38 0.076 -0.009 2.293 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.714 -0.030 3.909 1.00 0.00 C ATOM 0 H THR A 38 -1.072 2.113 2.427 1.00 0.00 H new ATOM 0 HA THR A 38 0.086 1.751 5.156 1.00 0.00 H new ATOM 0 HB THR A 38 0.345 -0.534 4.268 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.396 0.833 1.906 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.989 -1.043 3.615 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.938 0.115 4.966 1.00 0.00 H new ATOM 0 HG23 THR A 38 -2.283 0.687 3.316 1.00 0.00 H new ATOM 529 N TRP A 39 2.484 0.894 3.754 1.00 0.00 N ATOM 530 CA TRP A 39 3.909 1.122 3.390 1.00 0.00 C ATOM 531 C TRP A 39 4.557 -0.188 2.943 1.00 0.00 C ATOM 532 O TRP A 39 4.688 -0.457 1.765 1.00 0.00 O ATOM 533 CB TRP A 39 4.572 1.644 4.666 1.00 0.00 C ATOM 534 CG TRP A 39 4.418 3.129 4.732 1.00 0.00 C ATOM 535 CD1 TRP A 39 4.013 3.820 5.823 1.00 0.00 C ATOM 536 CD2 TRP A 39 4.656 4.116 3.686 1.00 0.00 C ATOM 537 NE1 TRP A 39 3.987 5.168 5.514 1.00 0.00 N ATOM 538 CE2 TRP A 39 4.374 5.401 4.210 1.00 0.00 C ATOM 539 CE3 TRP A 39 5.084 4.025 2.349 1.00 0.00 C ATOM 540 CZ2 TRP A 39 4.512 6.552 3.433 1.00 0.00 C ATOM 541 CZ3 TRP A 39 5.223 5.180 1.566 1.00 0.00 C ATOM 542 CH2 TRP A 39 4.937 6.442 2.106 1.00 0.00 C ATOM 0 H TRP A 39 2.251 -0.060 4.030 1.00 0.00 H new ATOM 0 HA TRP A 39 4.014 1.825 2.564 1.00 0.00 H new ATOM 0 HB2 TRP A 39 4.117 1.181 5.541 1.00 0.00 H new ATOM 0 HB3 TRP A 39 5.628 1.376 4.676 1.00 0.00 H new ATOM 0 HD1 TRP A 39 3.753 3.389 6.779 1.00 0.00 H new ATOM 0 HE1 TRP A 39 3.715 5.900 6.170 1.00 0.00 H new ATOM 0 HE3 TRP A 39 5.307 3.058 1.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 4.292 7.522 3.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 5.552 5.097 0.541 1.00 0.00 H new ATOM 0 HH2 TRP A 39 5.045 7.328 1.498 1.00 0.00 H new ATOM 553 N GLN A 40 4.965 -1.006 3.872 1.00 0.00 N ATOM 554 CA GLN A 40 5.603 -2.298 3.496 1.00 0.00 C ATOM 555 C GLN A 40 4.950 -3.452 4.257 1.00 0.00 C ATOM 556 O GLN A 40 5.552 -4.487 4.467 1.00 0.00 O ATOM 557 CB GLN A 40 7.069 -2.149 3.904 1.00 0.00 C ATOM 558 CG GLN A 40 7.829 -1.397 2.809 1.00 0.00 C ATOM 559 CD GLN A 40 9.279 -1.183 3.251 1.00 0.00 C ATOM 560 OE1 GLN A 40 10.201 -1.477 2.515 1.00 0.00 O ATOM 561 NE2 GLN A 40 9.521 -0.678 4.430 1.00 0.00 N ATOM 0 H GLN A 40 4.884 -0.836 4.875 1.00 0.00 H new ATOM 0 HA GLN A 40 5.495 -2.518 2.434 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.142 -1.609 4.848 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.515 -3.131 4.063 1.00 0.00 H new ATOM 0 HG2 GLN A 40 7.801 -1.963 1.878 1.00 0.00 H new ATOM 0 HG3 GLN A 40 7.351 -0.437 2.613 1.00 0.00 H new ATOM 0 HE21 GLN A 40 8.748 -0.431 5.048 1.00 0.00 H new ATOM 0 HE22 GLN A 40 10.483 -0.530 4.734 1.00 0.00 H new ATOM 570 N ASP A 41 3.722 -3.289 4.673 1.00 0.00 N ATOM 571 CA ASP A 41 3.047 -4.387 5.419 1.00 0.00 C ATOM 572 C ASP A 41 2.559 -5.467 4.443 1.00 0.00 C ATOM 573 O ASP A 41 3.009 -6.593 4.513 1.00 0.00 O ATOM 574 CB ASP A 41 1.881 -3.728 6.156 1.00 0.00 C ATOM 575 CG ASP A 41 2.166 -3.723 7.660 1.00 0.00 C ATOM 576 OD1 ASP A 41 1.934 -4.741 8.291 1.00 0.00 O ATOM 577 OD2 ASP A 41 2.615 -2.701 8.154 1.00 0.00 O ATOM 0 H ASP A 41 3.162 -2.449 4.529 1.00 0.00 H new ATOM 0 HA ASP A 41 3.718 -4.884 6.119 1.00 0.00 H new ATOM 0 HB2 ASP A 41 1.740 -2.708 5.798 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.956 -4.268 5.952 1.00 0.00 H new ATOM 582 N PRO A 42 1.665 -5.105 3.550 1.00 0.00 N ATOM 583 CA PRO A 42 1.161 -6.094 2.568 1.00 0.00 C ATOM 584 C PRO A 42 2.191 -6.301 1.454 1.00 0.00 C ATOM 585 O PRO A 42 1.912 -6.089 0.291 1.00 0.00 O ATOM 586 CB PRO A 42 -0.101 -5.445 2.019 1.00 0.00 C ATOM 587 CG PRO A 42 0.094 -3.973 2.207 1.00 0.00 C ATOM 588 CD PRO A 42 1.040 -3.782 3.367 1.00 0.00 C ATOM 0 HA PRO A 42 0.973 -7.075 3.004 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -0.243 -5.691 0.967 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.986 -5.795 2.551 1.00 0.00 H new ATOM 0 HG2 PRO A 42 0.502 -3.522 1.302 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.859 -3.483 2.406 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.785 -3.017 3.150 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.509 -3.465 4.265 1.00 0.00 H new ATOM 667 N PRO B 47 5.946 10.765 7.295 1.00 0.00 N ATOM 668 CA PRO B 47 4.811 11.535 6.728 1.00 0.00 C ATOM 669 C PRO B 47 4.047 10.688 5.701 1.00 0.00 C ATOM 670 O PRO B 47 4.635 9.879 5.010 1.00 0.00 O ATOM 671 CB PRO B 47 5.484 12.727 6.055 1.00 0.00 C ATOM 672 CG PRO B 47 6.871 12.264 5.745 1.00 0.00 C ATOM 673 CD PRO B 47 7.243 11.250 6.796 1.00 0.00 C ATOM 0 HA PRO B 47 4.080 11.833 7.480 1.00 0.00 H new ATOM 0 HB2 PRO B 47 4.954 13.020 5.149 1.00 0.00 H new ATOM 0 HB3 PRO B 47 5.496 13.596 6.712 1.00 0.00 H new ATOM 0 HG2 PRO B 47 6.916 11.822 4.750 1.00 0.00 H new ATOM 0 HG3 PRO B 47 7.568 13.102 5.754 1.00 0.00 H new ATOM 0 HD2 PRO B 47 7.838 10.439 6.376 1.00 0.00 H new ATOM 0 HD3 PRO B 47 7.835 11.700 7.593 1.00 0.00 H new ATOM 681 N PRO B 48 2.754 10.901 5.630 1.00 0.00 N ATOM 682 CA PRO B 48 1.915 10.140 4.672 1.00 0.00 C ATOM 683 C PRO B 48 2.177 10.615 3.236 1.00 0.00 C ATOM 684 O PRO B 48 2.492 11.769 3.019 1.00 0.00 O ATOM 685 CB PRO B 48 0.489 10.469 5.102 1.00 0.00 C ATOM 686 CG PRO B 48 0.590 11.789 5.798 1.00 0.00 C ATOM 687 CD PRO B 48 1.961 11.853 6.421 1.00 0.00 C ATOM 0 HA PRO B 48 2.120 9.069 4.680 1.00 0.00 H new ATOM 0 HB2 PRO B 48 -0.179 10.526 4.243 1.00 0.00 H new ATOM 0 HB3 PRO B 48 0.090 9.702 5.766 1.00 0.00 H new ATOM 0 HG2 PRO B 48 0.448 12.609 5.094 1.00 0.00 H new ATOM 0 HG3 PRO B 48 -0.185 11.884 6.559 1.00 0.00 H new ATOM 0 HD2 PRO B 48 2.377 12.859 6.369 1.00 0.00 H new ATOM 0 HD3 PRO B 48 1.935 11.573 7.474 1.00 0.00 H new ATOM 695 N PRO B 49 2.039 9.710 2.298 1.00 0.00 N ATOM 696 CA PRO B 49 2.266 10.057 0.873 1.00 0.00 C ATOM 697 C PRO B 49 1.111 10.915 0.339 1.00 0.00 C ATOM 698 O PRO B 49 -0.005 10.802 0.807 1.00 0.00 O ATOM 699 CB PRO B 49 2.302 8.701 0.174 1.00 0.00 C ATOM 700 CG PRO B 49 1.516 7.786 1.058 1.00 0.00 C ATOM 701 CD PRO B 49 1.663 8.298 2.467 1.00 0.00 C ATOM 0 HA PRO B 49 3.175 10.637 0.714 1.00 0.00 H new ATOM 0 HB2 PRO B 49 1.864 8.759 -0.822 1.00 0.00 H new ATOM 0 HB3 PRO B 49 3.326 8.348 0.052 1.00 0.00 H new ATOM 0 HG2 PRO B 49 0.467 7.770 0.761 1.00 0.00 H new ATOM 0 HG3 PRO B 49 1.885 6.763 0.979 1.00 0.00 H new ATOM 0 HD2 PRO B 49 0.733 8.197 3.027 1.00 0.00 H new ATOM 0 HD3 PRO B 49 2.426 7.745 3.015 1.00 0.00 H new ATOM 709 N PRO B 50 1.415 11.745 -0.629 1.00 0.00 N ATOM 710 CA PRO B 50 0.377 12.624 -1.223 1.00 0.00 C ATOM 711 C PRO B 50 -0.576 11.805 -2.099 1.00 0.00 C ATOM 712 O PRO B 50 -0.159 10.945 -2.851 1.00 0.00 O ATOM 713 CB PRO B 50 1.179 13.609 -2.067 1.00 0.00 C ATOM 714 CG PRO B 50 2.454 12.896 -2.391 1.00 0.00 C ATOM 715 CD PRO B 50 2.733 11.948 -1.254 1.00 0.00 C ATOM 0 HA PRO B 50 -0.244 13.119 -0.476 1.00 0.00 H new ATOM 0 HB2 PRO B 50 0.639 13.883 -2.973 1.00 0.00 H new ATOM 0 HB3 PRO B 50 1.371 14.532 -1.520 1.00 0.00 H new ATOM 0 HG2 PRO B 50 2.363 12.353 -3.332 1.00 0.00 H new ATOM 0 HG3 PRO B 50 3.273 13.606 -2.510 1.00 0.00 H new ATOM 0 HD2 PRO B 50 3.154 11.008 -1.612 1.00 0.00 H new ATOM 0 HD3 PRO B 50 3.449 12.370 -0.549 1.00 0.00 H new ATOM 723 N TYR B 51 -1.851 12.065 -2.009 1.00 0.00 N ATOM 724 CA TYR B 51 -2.827 11.300 -2.838 1.00 0.00 C ATOM 725 C TYR B 51 -2.433 11.365 -4.316 1.00 0.00 C ATOM 726 O TYR B 51 -2.274 12.430 -4.879 1.00 0.00 O ATOM 727 CB TYR B 51 -4.171 11.994 -2.609 1.00 0.00 C ATOM 728 CG TYR B 51 -5.223 10.962 -2.282 1.00 0.00 C ATOM 729 CD1 TYR B 51 -5.481 9.917 -3.177 1.00 0.00 C ATOM 730 CD2 TYR B 51 -5.939 11.050 -1.082 1.00 0.00 C ATOM 731 CE1 TYR B 51 -6.455 8.960 -2.873 1.00 0.00 C ATOM 732 CE2 TYR B 51 -6.914 10.091 -0.778 1.00 0.00 C ATOM 733 CZ TYR B 51 -7.172 9.047 -1.674 1.00 0.00 C ATOM 734 OH TYR B 51 -8.134 8.103 -1.375 1.00 0.00 O ATOM 0 H TYR B 51 -2.260 12.773 -1.399 1.00 0.00 H new ATOM 0 HA TYR B 51 -2.862 10.245 -2.566 1.00 0.00 H new ATOM 0 HB2 TYR B 51 -4.087 12.713 -1.794 1.00 0.00 H new ATOM 0 HB3 TYR B 51 -4.460 12.553 -3.499 1.00 0.00 H new ATOM 0 HD1 TYR B 51 -4.928 9.850 -4.102 1.00 0.00 H new ATOM 0 HD2 TYR B 51 -5.740 11.856 -0.392 1.00 0.00 H new ATOM 0 HE1 TYR B 51 -6.654 8.154 -3.564 1.00 0.00 H new ATOM 0 HE2 TYR B 51 -7.467 10.157 0.148 1.00 0.00 H new ATOM 0 HH TYR B 51 -8.536 8.310 -0.505 1.00 0.00 H new