USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 251 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 28 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 40 HIS : no HD1:sc= -5.64! C(o=-5.6!,f=-9.7!) USER MOD Set 2.1: A 33 THR OG1 : rot 111:sc= 1.19 USER MOD Set 2.2: A 35 THR OG1 : rot 98:sc= 1.33 USER MOD Set 2.3: A 37 HIS : no HE2:sc= -5.47! K(o=-3!,f=-1) USER MOD Single : A 17 SER OG : rot -4:sc= 0.0745 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -127:sc= -0.346 (180deg=-1.38) USER MOD Single : A 27 TYR OH : rot 15:sc= -0.0716 USER MOD Single : A 31 HIS : no HD1:sc= -0.329 X(o=-0.33,f=0.074) USER MOD Single : A 32 ASN : amide:sc= -0.799 K(o=-0.8,f=-3.8!) USER MOD Single : A 34 ASN : amide:sc= -0.674 X(o=-0.67,f=-0.63) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00327 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0127 USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 11 -0.487 -9.576 -0.637 1.00 0.00 N ATOM 113 CA PRO A 11 -0.062 -9.897 0.729 1.00 0.00 C ATOM 114 C PRO A 11 1.051 -8.979 1.220 1.00 0.00 C ATOM 115 O PRO A 11 2.234 -9.306 1.110 1.00 0.00 O ATOM 116 CB PRO A 11 0.444 -11.336 0.613 1.00 0.00 C ATOM 117 CG PRO A 11 0.851 -11.482 -0.813 1.00 0.00 C ATOM 118 CD PRO A 11 -0.091 -10.615 -1.602 1.00 0.00 C ATOM 0 HA PRO A 11 -0.871 -9.772 1.448 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.284 -11.515 1.284 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.334 -12.052 0.878 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.885 -11.168 -0.958 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.786 -12.522 -1.133 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.396 -10.186 -2.478 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.952 -11.179 -1.961 1.00 0.00 H new ATOM 126 N LEU A 12 0.667 -7.828 1.762 1.00 0.00 N ATOM 127 CA LEU A 12 1.634 -6.862 2.272 1.00 0.00 C ATOM 128 C LEU A 12 2.654 -7.540 3.181 1.00 0.00 C ATOM 129 O LEU A 12 2.351 -8.503 3.885 1.00 0.00 O ATOM 130 CB LEU A 12 0.916 -5.746 3.033 1.00 0.00 C ATOM 131 CG LEU A 12 0.111 -4.764 2.182 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.847 -3.965 3.053 1.00 0.00 C ATOM 133 CD2 LEU A 12 1.040 -3.834 1.416 1.00 0.00 C ATOM 0 H LEU A 12 -0.307 -7.541 1.860 1.00 0.00 H new ATOM 0 HA LEU A 12 2.163 -6.431 1.422 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.243 -6.203 3.759 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.659 -5.182 3.598 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.474 -5.334 1.460 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.412 -3.271 2.431 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.535 -4.645 3.555 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.281 -3.406 3.798 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.449 -3.142 0.816 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.653 -3.271 2.120 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.685 -4.421 0.762 1.00 0.00 H new ATOM 145 N PRO A 13 3.891 -7.024 3.171 1.00 0.00 N ATOM 146 CA PRO A 13 4.981 -7.561 3.991 1.00 0.00 C ATOM 147 C PRO A 13 4.775 -7.290 5.477 1.00 0.00 C ATOM 148 O PRO A 13 3.911 -6.509 5.877 1.00 0.00 O ATOM 149 CB PRO A 13 6.214 -6.815 3.477 1.00 0.00 C ATOM 150 CG PRO A 13 5.680 -5.543 2.914 1.00 0.00 C ATOM 151 CD PRO A 13 4.324 -5.875 2.357 1.00 0.00 C ATOM 0 HA PRO A 13 5.058 -8.645 3.908 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.925 -6.624 4.281 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.739 -7.394 2.718 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.608 -4.775 3.684 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.337 -5.154 2.136 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.635 -5.035 2.449 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.376 -6.130 1.298 1.00 0.00 H new ATOM 159 N PRO A 14 5.587 -7.948 6.318 1.00 0.00 N ATOM 160 CA PRO A 14 5.514 -7.792 7.774 1.00 0.00 C ATOM 161 C PRO A 14 5.989 -6.418 8.236 1.00 0.00 C ATOM 162 O PRO A 14 7.180 -6.117 8.194 1.00 0.00 O ATOM 163 CB PRO A 14 6.451 -8.885 8.295 1.00 0.00 C ATOM 164 CG PRO A 14 7.412 -9.121 7.183 1.00 0.00 C ATOM 165 CD PRO A 14 6.640 -8.894 5.912 1.00 0.00 C ATOM 0 HA PRO A 14 4.491 -7.877 8.142 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.965 -8.567 9.202 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.901 -9.793 8.543 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.261 -8.441 7.250 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.811 -10.134 7.221 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.272 -8.479 5.126 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.219 -9.822 5.526 1.00 0.00 H new ATOM 173 N GLY A 15 5.047 -5.588 8.674 1.00 0.00 N ATOM 174 CA GLY A 15 5.390 -4.256 9.137 1.00 0.00 C ATOM 175 C GLY A 15 4.624 -3.173 8.405 1.00 0.00 C ATOM 176 O GLY A 15 4.623 -2.015 8.821 1.00 0.00 O ATOM 0 H GLY A 15 4.053 -5.814 8.716 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.186 -4.182 10.205 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.460 -4.093 9.005 1.00 0.00 H new ATOM 180 N TRP A 16 3.971 -3.549 7.311 1.00 0.00 N ATOM 181 CA TRP A 16 3.198 -2.600 6.518 1.00 0.00 C ATOM 182 C TRP A 16 1.719 -2.662 6.883 1.00 0.00 C ATOM 183 O TRP A 16 1.237 -3.677 7.388 1.00 0.00 O ATOM 184 CB TRP A 16 3.379 -2.884 5.026 1.00 0.00 C ATOM 185 CG TRP A 16 4.693 -2.403 4.486 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.937 -2.804 4.881 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.890 -1.431 3.453 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.897 -2.139 4.156 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.280 -1.292 3.273 1.00 0.00 C ATOM 190 CE3 TRP A 16 4.029 -0.667 2.662 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.825 -0.419 2.336 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.571 0.199 1.733 1.00 0.00 C ATOM 193 CH2 TRP A 16 5.958 0.317 1.575 1.00 0.00 C ATOM 0 H TRP A 16 3.961 -4.504 6.953 1.00 0.00 H new ATOM 0 HA TRP A 16 3.566 -1.598 6.738 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.294 -3.957 4.855 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.570 -2.408 4.472 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.137 -3.536 5.650 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.905 -2.257 4.259 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.958 -0.752 2.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.894 -0.326 2.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.914 0.796 1.117 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.351 1.002 0.838 1.00 0.00 H new ATOM 204 N SER A 17 1.003 -1.572 6.626 1.00 0.00 N ATOM 205 CA SER A 17 -0.421 -1.503 6.932 1.00 0.00 C ATOM 206 C SER A 17 -1.121 -0.493 6.027 1.00 0.00 C ATOM 207 O SER A 17 -0.706 0.660 5.923 1.00 0.00 O ATOM 208 CB SER A 17 -0.631 -1.121 8.398 1.00 0.00 C ATOM 209 OG SER A 17 -0.021 -2.063 9.263 1.00 0.00 O ATOM 0 H SER A 17 1.386 -0.725 6.207 1.00 0.00 H new ATOM 0 HA SER A 17 -0.854 -2.487 6.755 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.215 -0.131 8.582 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.698 -1.063 8.613 1.00 0.00 H new ATOM 0 HG SER A 17 0.353 -2.799 8.734 1.00 0.00 H new ATOM 215 N VAL A 18 -2.189 -0.938 5.371 1.00 0.00 N ATOM 216 CA VAL A 18 -2.951 -0.076 4.475 1.00 0.00 C ATOM 217 C VAL A 18 -4.099 0.605 5.212 1.00 0.00 C ATOM 218 O VAL A 18 -4.686 0.034 6.130 1.00 0.00 O ATOM 219 CB VAL A 18 -3.518 -0.867 3.282 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.644 -1.784 3.735 1.00 0.00 C ATOM 221 CG2 VAL A 18 -3.997 0.081 2.193 1.00 0.00 C ATOM 0 H VAL A 18 -2.546 -1.891 5.444 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.262 0.682 4.103 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.722 -1.486 2.868 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.032 -2.335 2.878 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.265 -2.487 4.477 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.443 -1.188 4.176 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.394 -0.496 1.358 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.778 0.728 2.592 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.162 0.691 1.848 1.00 0.00 H new ATOM 231 N ASP A 19 -4.414 1.829 4.803 1.00 0.00 N ATOM 232 CA ASP A 19 -5.493 2.589 5.421 1.00 0.00 C ATOM 233 C ASP A 19 -6.120 3.556 4.422 1.00 0.00 C ATOM 234 O ASP A 19 -5.421 4.174 3.619 1.00 0.00 O ATOM 235 CB ASP A 19 -4.972 3.358 6.637 1.00 0.00 C ATOM 236 CG ASP A 19 -6.048 3.591 7.680 1.00 0.00 C ATOM 237 OD1 ASP A 19 -6.789 4.586 7.555 1.00 0.00 O ATOM 238 OD2 ASP A 19 -6.147 2.776 8.621 1.00 0.00 O ATOM 0 H ASP A 19 -3.936 2.316 4.045 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.259 1.885 5.746 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.148 2.805 7.087 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -4.572 4.318 6.312 1.00 0.00 H new ATOM 243 N TRP A 20 -7.441 3.681 4.477 1.00 0.00 N ATOM 244 CA TRP A 20 -8.162 4.573 3.576 1.00 0.00 C ATOM 245 C TRP A 20 -8.348 5.948 4.205 1.00 0.00 C ATOM 246 O TRP A 20 -8.825 6.068 5.334 1.00 0.00 O ATOM 247 CB TRP A 20 -9.524 3.974 3.216 1.00 0.00 C ATOM 248 CG TRP A 20 -9.428 2.791 2.300 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.478 2.805 0.935 1.00 0.00 C ATOM 250 CD2 TRP A 20 -9.270 1.421 2.684 1.00 0.00 C ATOM 251 NE1 TRP A 20 -9.360 1.526 0.448 1.00 0.00 N ATOM 252 CE2 TRP A 20 -9.231 0.658 1.500 1.00 0.00 C ATOM 253 CE3 TRP A 20 -9.156 0.765 3.913 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -9.083 -0.726 1.512 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -9.010 -0.610 3.922 1.00 0.00 C ATOM 256 CH2 TRP A 20 -8.974 -1.342 2.729 1.00 0.00 C ATOM 0 H TRP A 20 -8.034 3.176 5.135 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.571 4.688 2.667 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -10.035 3.676 4.131 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.137 4.741 2.744 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.593 3.691 0.328 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.367 1.265 -0.538 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.181 1.322 4.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -9.055 -1.293 0.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.922 -1.128 4.865 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.858 -2.415 2.770 1.00 0.00 H new ATOM 267 N THR A 21 -7.970 6.988 3.467 1.00 0.00 N ATOM 268 CA THR A 21 -8.095 8.356 3.953 1.00 0.00 C ATOM 269 C THR A 21 -9.523 8.865 3.804 1.00 0.00 C ATOM 270 O THR A 21 -10.348 8.240 3.137 1.00 0.00 O ATOM 271 CB THR A 21 -7.142 9.308 3.205 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.520 9.396 1.827 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.702 8.825 3.311 1.00 0.00 C ATOM 0 H THR A 21 -7.575 6.908 2.530 1.00 0.00 H new ATOM 0 HA THR A 21 -7.826 8.341 5.009 1.00 0.00 H new ATOM 0 HB THR A 21 -7.213 10.294 3.665 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.911 10.004 1.359 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.047 9.513 2.776 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.408 8.786 4.360 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.619 7.830 2.874 1.00 0.00 H new ATOM 281 N MET A 22 -9.809 10.004 4.426 1.00 0.00 N ATOM 282 CA MET A 22 -11.140 10.597 4.359 1.00 0.00 C ATOM 283 C MET A 22 -11.644 10.642 2.920 1.00 0.00 C ATOM 284 O MET A 22 -12.724 10.137 2.615 1.00 0.00 O ATOM 285 CB MET A 22 -11.122 12.009 4.949 1.00 0.00 C ATOM 286 CG MET A 22 -11.107 12.031 6.470 1.00 0.00 C ATOM 287 SD MET A 22 -12.761 11.925 7.182 1.00 0.00 S ATOM 288 CE MET A 22 -12.467 10.809 8.551 1.00 0.00 C ATOM 0 H MET A 22 -9.138 10.534 4.982 1.00 0.00 H new ATOM 0 HA MET A 22 -11.818 9.974 4.943 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.245 12.538 4.577 1.00 0.00 H new ATOM 0 HB3 MET A 22 -11.997 12.554 4.594 1.00 0.00 H new ATOM 0 HG2 MET A 22 -10.504 11.200 6.836 1.00 0.00 H new ATOM 0 HG3 MET A 22 -10.627 12.948 6.812 1.00 0.00 H new ATOM 0 HE1 MET A 22 -13.399 10.643 9.092 1.00 0.00 H new ATOM 0 HE2 MET A 22 -12.094 9.858 8.171 1.00 0.00 H new ATOM 0 HE3 MET A 22 -11.729 11.246 9.224 1.00 0.00 H new ATOM 298 N ARG A 23 -10.854 11.249 2.040 1.00 0.00 N ATOM 299 CA ARG A 23 -11.222 11.361 0.633 1.00 0.00 C ATOM 300 C ARG A 23 -11.680 10.013 0.083 1.00 0.00 C ATOM 301 O ARG A 23 -12.623 9.941 -0.703 1.00 0.00 O ATOM 302 CB ARG A 23 -10.040 11.884 -0.185 1.00 0.00 C ATOM 303 CG ARG A 23 -9.929 13.399 -0.197 1.00 0.00 C ATOM 304 CD ARG A 23 -11.042 14.031 -1.018 1.00 0.00 C ATOM 305 NE ARG A 23 -11.079 15.483 -0.864 1.00 0.00 N ATOM 306 CZ ARG A 23 -10.327 16.317 -1.575 1.00 0.00 C ATOM 307 NH1 ARG A 23 -9.486 15.845 -2.485 1.00 0.00 N ATOM 308 NH2 ARG A 23 -10.419 17.626 -1.377 1.00 0.00 N ATOM 0 H ARG A 23 -9.956 11.671 2.276 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.049 12.066 0.554 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.118 11.464 0.216 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.133 11.527 -1.211 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.970 13.776 0.825 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.962 13.691 -0.607 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.903 13.781 -2.070 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.000 13.610 -0.714 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.717 15.879 -0.173 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.415 14.839 -2.641 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.910 16.487 -3.029 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.067 17.992 -0.679 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.842 18.266 -1.923 1.00 0.00 H new ATOM 322 N GLY A 24 -11.003 8.948 0.501 1.00 0.00 N ATOM 323 CA GLY A 24 -11.354 7.618 0.040 1.00 0.00 C ATOM 324 C GLY A 24 -10.231 6.959 -0.737 1.00 0.00 C ATOM 325 O GLY A 24 -10.475 6.100 -1.586 1.00 0.00 O ATOM 0 H GLY A 24 -10.218 8.983 1.151 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.613 6.996 0.897 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.242 7.677 -0.590 1.00 0.00 H new ATOM 329 N ARG A 25 -8.998 7.360 -0.447 1.00 0.00 N ATOM 330 CA ARG A 25 -7.834 6.805 -1.127 1.00 0.00 C ATOM 331 C ARG A 25 -7.136 5.769 -0.251 1.00 0.00 C ATOM 332 O ARG A 25 -7.020 5.943 0.962 1.00 0.00 O ATOM 333 CB ARG A 25 -6.854 7.919 -1.498 1.00 0.00 C ATOM 334 CG ARG A 25 -7.223 8.654 -2.776 1.00 0.00 C ATOM 335 CD ARG A 25 -6.499 9.988 -2.879 1.00 0.00 C ATOM 336 NE ARG A 25 -6.701 10.620 -4.181 1.00 0.00 N ATOM 337 CZ ARG A 25 -6.014 10.293 -5.270 1.00 0.00 C ATOM 338 NH1 ARG A 25 -5.088 9.346 -5.216 1.00 0.00 N ATOM 339 NH2 ARG A 25 -6.255 10.914 -6.418 1.00 0.00 N ATOM 0 H ARG A 25 -8.779 8.067 0.254 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.176 6.314 -2.038 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.804 8.636 -0.678 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.857 7.492 -1.609 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.973 8.035 -3.638 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.300 8.820 -2.804 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.854 10.655 -2.093 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.433 9.836 -2.711 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.408 11.352 -4.258 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.901 8.865 -4.336 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.563 9.098 -6.054 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.968 11.642 -6.464 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.728 10.663 -7.254 1.00 0.00 H new ATOM 353 N LYS A 26 -6.673 4.691 -0.874 1.00 0.00 N ATOM 354 CA LYS A 26 -5.984 3.626 -0.153 1.00 0.00 C ATOM 355 C LYS A 26 -4.472 3.810 -0.224 1.00 0.00 C ATOM 356 O LYS A 26 -3.887 3.802 -1.308 1.00 0.00 O ATOM 357 CB LYS A 26 -6.371 2.261 -0.726 1.00 0.00 C ATOM 358 CG LYS A 26 -5.711 1.093 -0.014 1.00 0.00 C ATOM 359 CD LYS A 26 -5.586 -0.117 -0.924 1.00 0.00 C ATOM 360 CE LYS A 26 -6.809 -1.015 -0.829 1.00 0.00 C ATOM 361 NZ LYS A 26 -7.954 -0.481 -1.618 1.00 0.00 N ATOM 0 H LYS A 26 -6.762 4.531 -1.877 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.288 3.673 0.893 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.453 2.146 -0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.103 2.230 -1.782 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.722 1.390 0.335 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.294 0.827 0.868 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.455 0.213 -1.954 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.695 -0.685 -0.656 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.555 -2.013 -1.187 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.104 -1.117 0.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.795 -0.417 -1.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.716 0.465 -1.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.152 -1.117 -2.417 1.00 0.00 H new ATOM 375 N TYR A 27 -3.845 3.972 0.936 1.00 0.00 N ATOM 376 CA TYR A 27 -2.400 4.158 1.004 1.00 0.00 C ATOM 377 C TYR A 27 -1.767 3.149 1.957 1.00 0.00 C ATOM 378 O TYR A 27 -2.357 2.781 2.973 1.00 0.00 O ATOM 379 CB TYR A 27 -2.069 5.581 1.456 1.00 0.00 C ATOM 380 CG TYR A 27 -2.391 5.847 2.908 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.703 6.036 3.325 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.385 5.909 3.864 1.00 0.00 C ATOM 383 CE1 TYR A 27 -4.003 6.280 4.651 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.675 6.149 5.192 1.00 0.00 C ATOM 385 CZ TYR A 27 -2.986 6.335 5.582 1.00 0.00 C ATOM 386 OH TYR A 27 -3.279 6.577 6.904 1.00 0.00 O ATOM 0 H TYR A 27 -4.314 3.978 1.842 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.990 3.997 0.007 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.009 5.769 1.288 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.620 6.287 0.835 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.502 5.991 2.600 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.358 5.767 3.563 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.028 6.427 4.958 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.880 6.191 5.922 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.239 6.450 7.055 1.00 0.00 H new ATOM 396 N TYR A 28 -0.559 2.708 1.622 1.00 0.00 N ATOM 397 CA TYR A 28 0.157 1.741 2.446 1.00 0.00 C ATOM 398 C TYR A 28 1.218 2.430 3.298 1.00 0.00 C ATOM 399 O TYR A 28 2.025 3.211 2.792 1.00 0.00 O ATOM 400 CB TYR A 28 0.808 0.672 1.566 1.00 0.00 C ATOM 401 CG TYR A 28 -0.116 0.112 0.509 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.004 -0.915 0.808 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.102 0.608 -0.788 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.849 -1.431 -0.155 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.946 0.099 -1.757 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.818 -0.920 -1.434 1.00 0.00 C ATOM 407 OH TYR A 28 -2.658 -1.431 -2.397 1.00 0.00 O ATOM 0 H TYR A 28 -0.056 3.005 0.786 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.564 1.265 3.111 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.686 1.099 1.080 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.159 -0.143 2.199 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.034 -1.316 1.810 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.580 1.405 -1.044 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.531 -2.231 0.093 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.923 0.497 -2.761 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.511 -0.959 -3.243 1.00 0.00 H new ATOM 417 N ILE A 29 1.209 2.137 4.594 1.00 0.00 N ATOM 418 CA ILE A 29 2.172 2.726 5.516 1.00 0.00 C ATOM 419 C ILE A 29 3.267 1.730 5.879 1.00 0.00 C ATOM 420 O ILE A 29 2.995 0.557 6.132 1.00 0.00 O ATOM 421 CB ILE A 29 1.488 3.212 6.808 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.378 4.213 6.479 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.509 3.837 7.745 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.760 4.204 7.475 1.00 0.00 C ATOM 0 H ILE A 29 0.546 1.496 5.029 1.00 0.00 H new ATOM 0 HA ILE A 29 2.616 3.580 5.005 1.00 0.00 H new ATOM 0 HB ILE A 29 1.041 2.353 7.309 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.805 5.215 6.437 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.017 3.992 5.487 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.010 4.175 8.653 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.268 3.098 8.002 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.982 4.687 7.253 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.509 4.938 7.178 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.213 3.213 7.501 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.379 4.455 8.465 1.00 0.00 H new ATOM 436 N ASP A 30 4.507 2.207 5.903 1.00 0.00 N ATOM 437 CA ASP A 30 5.646 1.358 6.238 1.00 0.00 C ATOM 438 C ASP A 30 6.174 1.683 7.631 1.00 0.00 C ATOM 439 O ASP A 30 6.752 2.747 7.856 1.00 0.00 O ATOM 440 CB ASP A 30 6.759 1.532 5.204 1.00 0.00 C ATOM 441 CG ASP A 30 7.753 0.386 5.225 1.00 0.00 C ATOM 442 OD1 ASP A 30 7.775 -0.361 6.226 1.00 0.00 O ATOM 443 OD2 ASP A 30 8.507 0.237 4.241 1.00 0.00 O ATOM 0 H ASP A 30 4.749 3.176 5.695 1.00 0.00 H new ATOM 0 HA ASP A 30 5.311 0.321 6.229 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.319 1.609 4.210 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.284 2.468 5.394 1.00 0.00 H new ATOM 448 N HIS A 31 5.971 0.759 8.566 1.00 0.00 N ATOM 449 CA HIS A 31 6.426 0.947 9.938 1.00 0.00 C ATOM 450 C HIS A 31 7.902 0.585 10.076 1.00 0.00 C ATOM 451 O HIS A 31 8.554 0.956 11.050 1.00 0.00 O ATOM 452 CB HIS A 31 5.590 0.098 10.897 1.00 0.00 C ATOM 453 CG HIS A 31 4.153 0.514 10.966 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.733 1.671 11.588 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.036 -0.079 10.484 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.420 1.770 11.489 1.00 0.00 C ATOM 457 NE2 HIS A 31 1.972 0.721 10.822 1.00 0.00 N ATOM 0 H HIS A 31 5.494 -0.127 8.398 1.00 0.00 H new ATOM 0 HA HIS A 31 6.302 1.999 10.194 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.643 -0.945 10.586 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.025 0.156 11.895 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.990 -1.008 9.936 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.815 2.572 11.886 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.995 0.536 10.595 1.00 0.00 H new ATOM 465 N ASN A 32 8.422 -0.143 9.093 1.00 0.00 N ATOM 466 CA ASN A 32 9.820 -0.557 9.104 1.00 0.00 C ATOM 467 C ASN A 32 10.735 0.606 8.727 1.00 0.00 C ATOM 468 O ASN A 32 11.808 0.779 9.305 1.00 0.00 O ATOM 469 CB ASN A 32 10.037 -1.724 8.140 1.00 0.00 C ATOM 470 CG ASN A 32 8.896 -2.723 8.176 1.00 0.00 C ATOM 471 OD1 ASN A 32 8.720 -3.446 9.157 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.115 -2.768 7.103 1.00 0.00 N ATOM 0 H ASN A 32 7.896 -0.458 8.278 1.00 0.00 H new ATOM 0 HA ASN A 32 10.069 -0.880 10.115 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.147 -1.339 7.126 1.00 0.00 H new ATOM 0 HB3 ASN A 32 10.969 -2.231 8.391 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.332 -3.421 7.069 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.298 -2.150 6.313 1.00 0.00 H new ATOM 479 N THR A 33 10.301 1.400 7.754 1.00 0.00 N ATOM 480 CA THR A 33 11.079 2.545 7.298 1.00 0.00 C ATOM 481 C THR A 33 10.403 3.857 7.681 1.00 0.00 C ATOM 482 O THR A 33 11.031 4.915 7.674 1.00 0.00 O ATOM 483 CB THR A 33 11.286 2.513 5.772 1.00 0.00 C ATOM 484 OG1 THR A 33 10.019 2.550 5.106 1.00 0.00 O ATOM 485 CG2 THR A 33 12.048 1.264 5.356 1.00 0.00 C ATOM 0 H THR A 33 9.415 1.271 7.266 1.00 0.00 H new ATOM 0 HA THR A 33 12.050 2.483 7.790 1.00 0.00 H new ATOM 0 HB THR A 33 11.871 3.387 5.487 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.913 3.412 4.653 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.182 1.263 4.274 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.023 1.254 5.843 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.485 0.379 5.652 1.00 0.00 H new ATOM 493 N ASN A 34 9.119 3.780 8.014 1.00 0.00 N ATOM 494 CA ASN A 34 8.357 4.962 8.400 1.00 0.00 C ATOM 495 C ASN A 34 8.032 5.822 7.182 1.00 0.00 C ATOM 496 O ASN A 34 8.228 7.037 7.195 1.00 0.00 O ATOM 497 CB ASN A 34 9.138 5.786 9.426 1.00 0.00 C ATOM 498 CG ASN A 34 9.837 4.917 10.453 1.00 0.00 C ATOM 499 OD1 ASN A 34 9.202 4.119 11.143 1.00 0.00 O ATOM 500 ND2 ASN A 34 11.153 5.069 10.560 1.00 0.00 N ATOM 0 H ASN A 34 8.584 2.912 8.024 1.00 0.00 H new ATOM 0 HA ASN A 34 7.421 4.629 8.848 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.877 6.399 8.909 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.457 6.468 9.934 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.678 4.512 11.235 1.00 0.00 H new ATOM 0 HD22 ASN A 34 11.638 5.743 9.967 1.00 0.00 H new ATOM 507 N THR A 35 7.535 5.181 6.128 1.00 0.00 N ATOM 508 CA THR A 35 7.185 5.886 4.901 1.00 0.00 C ATOM 509 C THR A 35 5.909 5.320 4.288 1.00 0.00 C ATOM 510 O THR A 35 5.585 4.147 4.475 1.00 0.00 O ATOM 511 CB THR A 35 8.319 5.805 3.862 1.00 0.00 C ATOM 512 OG1 THR A 35 8.793 4.458 3.758 1.00 0.00 O ATOM 513 CG2 THR A 35 9.469 6.724 4.245 1.00 0.00 C ATOM 0 H THR A 35 7.366 4.175 6.100 1.00 0.00 H new ATOM 0 HA THR A 35 7.025 6.930 5.171 1.00 0.00 H new ATOM 0 HB THR A 35 7.923 6.126 2.898 1.00 0.00 H new ATOM 0 HG1 THR A 35 8.368 4.020 2.992 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.258 6.650 3.497 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.112 7.753 4.295 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.862 6.429 5.218 1.00 0.00 H new ATOM 521 N THR A 36 5.186 6.161 3.555 1.00 0.00 N ATOM 522 CA THR A 36 3.946 5.745 2.914 1.00 0.00 C ATOM 523 C THR A 36 4.121 5.618 1.405 1.00 0.00 C ATOM 524 O THR A 36 4.976 6.275 0.812 1.00 0.00 O ATOM 525 CB THR A 36 2.802 6.736 3.205 1.00 0.00 C ATOM 526 OG1 THR A 36 3.286 8.080 3.113 1.00 0.00 O ATOM 527 CG2 THR A 36 2.218 6.496 4.589 1.00 0.00 C ATOM 0 H THR A 36 5.439 7.135 3.391 1.00 0.00 H new ATOM 0 HA THR A 36 3.688 4.771 3.330 1.00 0.00 H new ATOM 0 HB THR A 36 2.017 6.580 2.465 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.554 8.705 3.297 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.412 7.207 4.772 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.826 5.481 4.647 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.997 6.628 5.340 1.00 0.00 H new ATOM 535 N HIS A 37 3.305 4.769 0.788 1.00 0.00 N ATOM 536 CA HIS A 37 3.370 4.558 -0.653 1.00 0.00 C ATOM 537 C HIS A 37 1.972 4.384 -1.240 1.00 0.00 C ATOM 538 O HIS A 37 1.200 3.538 -0.791 1.00 0.00 O ATOM 539 CB HIS A 37 4.225 3.331 -0.973 1.00 0.00 C ATOM 540 CG HIS A 37 5.545 3.322 -0.266 1.00 0.00 C ATOM 541 ND1 HIS A 37 6.754 3.286 -0.931 1.00 0.00 N ATOM 542 CD2 HIS A 37 5.845 3.346 1.053 1.00 0.00 C ATOM 543 CE1 HIS A 37 7.738 3.286 -0.050 1.00 0.00 C ATOM 544 NE2 HIS A 37 7.213 3.324 1.162 1.00 0.00 N ATOM 0 H HIS A 37 2.592 4.217 1.264 1.00 0.00 H new ATOM 0 HA HIS A 37 3.828 5.439 -1.103 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.671 2.432 -0.703 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.397 3.289 -2.048 1.00 0.00 H new ATOM 0 HD1 HIS A 37 6.869 3.263 -1.944 1.00 0.00 H new ATOM 0 HD2 HIS A 37 5.139 3.377 1.869 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.793 3.259 -0.281 1.00 0.00 H new ATOM 552 N TRP A 38 1.654 5.192 -2.245 1.00 0.00 N ATOM 553 CA TRP A 38 0.348 5.129 -2.893 1.00 0.00 C ATOM 554 C TRP A 38 0.120 3.760 -3.523 1.00 0.00 C ATOM 555 O TRP A 38 -0.978 3.208 -3.452 1.00 0.00 O ATOM 556 CB TRP A 38 0.230 6.220 -3.957 1.00 0.00 C ATOM 557 CG TRP A 38 0.065 7.595 -3.383 1.00 0.00 C ATOM 558 CD1 TRP A 38 0.885 8.670 -3.580 1.00 0.00 C ATOM 559 CD2 TRP A 38 -0.984 8.041 -2.517 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.409 9.756 -2.888 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.737 9.398 -2.229 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.109 7.428 -1.959 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.574 10.148 -1.406 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -2.938 8.173 -1.143 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.668 9.522 -0.873 1.00 0.00 C ATOM 0 H TRP A 38 2.282 5.898 -2.629 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.416 5.290 -2.132 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.120 6.201 -4.586 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.621 5.999 -4.601 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.776 8.666 -4.190 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.839 10.680 -2.868 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.327 6.390 -2.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.367 11.187 -1.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.809 7.708 -0.705 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.336 10.078 -0.232 1.00 0.00 H new ATOM 576 N SER A 39 1.164 3.216 -4.142 1.00 0.00 N ATOM 577 CA SER A 39 1.075 1.911 -4.788 1.00 0.00 C ATOM 578 C SER A 39 1.667 0.823 -3.899 1.00 0.00 C ATOM 579 O SER A 39 2.513 1.093 -3.046 1.00 0.00 O ATOM 580 CB SER A 39 1.800 1.937 -6.135 1.00 0.00 C ATOM 581 OG SER A 39 2.994 2.695 -6.058 1.00 0.00 O ATOM 0 H SER A 39 2.081 3.659 -4.210 1.00 0.00 H new ATOM 0 HA SER A 39 0.022 1.685 -4.954 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.032 0.918 -6.446 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.145 2.361 -6.896 1.00 0.00 H new ATOM 0 HG SER A 39 3.439 2.694 -6.931 1.00 0.00 H new ATOM 587 N HIS A 40 1.217 -0.411 -4.105 1.00 0.00 N ATOM 588 CA HIS A 40 1.702 -1.542 -3.322 1.00 0.00 C ATOM 589 C HIS A 40 3.225 -1.615 -3.360 1.00 0.00 C ATOM 590 O HIS A 40 3.857 -1.375 -4.389 1.00 0.00 O ATOM 591 CB HIS A 40 1.103 -2.848 -3.848 1.00 0.00 C ATOM 592 CG HIS A 40 0.927 -3.895 -2.791 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.896 -4.828 -2.488 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.112 -4.151 -1.963 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.459 -5.615 -1.522 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.242 -5.225 -1.185 1.00 0.00 N ATOM 0 H HIS A 40 0.518 -0.653 -4.807 1.00 0.00 H new ATOM 0 HA HIS A 40 1.389 -1.398 -2.288 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.135 -2.637 -4.303 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.746 -3.242 -4.635 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.046 -3.611 -1.922 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.003 -6.437 -1.082 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.339 -5.652 -0.464 1.00 0.00 H new ATOM 604 N PRO A 41 3.831 -1.956 -2.213 1.00 0.00 N ATOM 605 CA PRO A 41 5.287 -2.068 -2.089 1.00 0.00 C ATOM 606 C PRO A 41 5.842 -3.267 -2.851 1.00 0.00 C ATOM 607 O PRO A 41 7.029 -3.310 -3.183 1.00 0.00 O ATOM 608 CB PRO A 41 5.503 -2.245 -0.583 1.00 0.00 C ATOM 609 CG PRO A 41 4.229 -2.833 -0.085 1.00 0.00 C ATOM 610 CD PRO A 41 3.141 -2.256 -0.946 1.00 0.00 C ATOM 0 HA PRO A 41 5.800 -1.202 -2.508 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.349 -2.902 -0.379 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.715 -1.292 -0.099 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.247 -3.921 -0.156 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.069 -2.585 0.964 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.325 -2.964 -1.091 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.710 -1.359 -0.501 1.00 0.00 H new ATOM 618 N LEU A 42 4.979 -4.238 -3.126 1.00 0.00 N ATOM 619 CA LEU A 42 5.384 -5.438 -3.850 1.00 0.00 C ATOM 620 C LEU A 42 5.180 -5.263 -5.352 1.00 0.00 C ATOM 621 O LEU A 42 5.855 -5.901 -6.158 1.00 0.00 O ATOM 622 CB LEU A 42 4.591 -6.649 -3.355 1.00 0.00 C ATOM 623 CG LEU A 42 4.575 -6.866 -1.841 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.724 -8.075 -1.485 1.00 0.00 C ATOM 625 CD2 LEU A 42 5.992 -7.034 -1.311 1.00 0.00 C ATOM 0 H LEU A 42 3.995 -4.218 -2.859 1.00 0.00 H new ATOM 0 HA LEU A 42 6.445 -5.604 -3.662 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.561 -6.549 -3.699 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.999 -7.543 -3.826 1.00 0.00 H new ATOM 0 HG LEU A 42 4.135 -5.986 -1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.724 -8.214 -0.404 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.703 -7.915 -1.830 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.135 -8.963 -1.965 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.961 -7.187 -0.232 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.459 -7.896 -1.787 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.572 -6.139 -1.534 1.00 0.00 H new