USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=11 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 33 THR OG1 : rot 95:sc= -1.01 USER MOD Set 1.2: A 35 THR OG1 : rot 95:sc= 1.11 USER MOD Set 1.3: A 37 HIS : no HE2:sc= -5.18! C(o=-5.1!,f=-2.8!) USER MOD Set 2.1: A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 28 TYR OH : rot 180:sc= 0 USER MOD Set 2.3: A 40 HIS : no HD1:sc= -4.53! C(o=-4.5!,f=-8.6!) USER MOD Single : A 17 SER OG : rot 21:sc= 0.507 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 172:sc= 0 (180deg=-0.106) USER MOD Single : A 27 TYR OH : rot 30:sc= 0 USER MOD Single : A 31 HIS : no HE2:sc= -0.343 X(o=-0.34,f=-0.043) USER MOD Single : A 32 ASN : amide:sc= 0.00135 K(o=0.0014,f=-1.6!) USER MOD Single : A 34 ASN : amide:sc= -2 K(o=-2,f=-8.1!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00016 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 11 -0.542 -9.622 -0.625 1.00 0.00 N ATOM 113 CA PRO A 11 -0.169 -9.928 0.759 1.00 0.00 C ATOM 114 C PRO A 11 0.952 -9.029 1.269 1.00 0.00 C ATOM 115 O PRO A 11 2.128 -9.391 1.212 1.00 0.00 O ATOM 116 CB PRO A 11 0.305 -11.382 0.685 1.00 0.00 C ATOM 117 CG PRO A 11 0.753 -11.564 -0.725 1.00 0.00 C ATOM 118 CD PRO A 11 -0.142 -10.689 -1.559 1.00 0.00 C ATOM 0 HA PRO A 11 -0.998 -9.769 1.449 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.118 -11.569 1.386 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.499 -12.074 0.937 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.798 -11.278 -0.843 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.672 -12.608 -1.029 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.383 -10.288 -2.426 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.005 -11.239 -1.935 1.00 0.00 H new ATOM 126 N LEU A 12 0.580 -7.855 1.769 1.00 0.00 N ATOM 127 CA LEU A 12 1.555 -6.902 2.291 1.00 0.00 C ATOM 128 C LEU A 12 2.571 -7.601 3.189 1.00 0.00 C ATOM 129 O LEU A 12 2.258 -8.560 3.894 1.00 0.00 O ATOM 130 CB LEU A 12 0.846 -5.793 3.069 1.00 0.00 C ATOM 131 CG LEU A 12 0.081 -4.768 2.231 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.876 -3.972 3.104 1.00 0.00 C ATOM 133 CD2 LEU A 12 1.048 -3.839 1.511 1.00 0.00 C ATOM 0 H LEU A 12 -0.389 -7.540 1.824 1.00 0.00 H new ATOM 0 HA LEU A 12 2.086 -6.462 1.447 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.148 -6.256 3.767 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.589 -5.263 3.665 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.503 -5.303 1.482 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.411 -3.248 2.490 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.590 -4.649 3.572 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.313 -3.448 3.876 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.486 -3.116 0.920 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.659 -3.312 2.243 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.692 -4.423 0.854 1.00 0.00 H new ATOM 145 N PRO A 13 3.818 -7.107 3.166 1.00 0.00 N ATOM 146 CA PRO A 13 4.906 -7.666 3.975 1.00 0.00 C ATOM 147 C PRO A 13 4.719 -7.394 5.463 1.00 0.00 C ATOM 148 O PRO A 13 3.877 -6.596 5.872 1.00 0.00 O ATOM 149 CB PRO A 13 6.147 -6.942 3.449 1.00 0.00 C ATOM 150 CG PRO A 13 5.631 -5.660 2.894 1.00 0.00 C ATOM 151 CD PRO A 13 4.263 -5.965 2.350 1.00 0.00 C ATOM 0 HA PRO A 13 4.962 -8.751 3.890 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.870 -6.766 4.246 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.653 -7.530 2.683 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.582 -4.892 3.666 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.287 -5.282 2.110 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.591 -5.113 2.451 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.299 -6.218 1.290 1.00 0.00 H new ATOM 159 N PRO A 14 5.524 -8.072 6.295 1.00 0.00 N ATOM 160 CA PRO A 14 5.468 -7.919 7.751 1.00 0.00 C ATOM 161 C PRO A 14 5.978 -6.557 8.211 1.00 0.00 C ATOM 162 O PRO A 14 7.176 -6.283 8.163 1.00 0.00 O ATOM 163 CB PRO A 14 6.386 -9.033 8.261 1.00 0.00 C ATOM 164 CG PRO A 14 7.332 -9.289 7.139 1.00 0.00 C ATOM 165 CD PRO A 14 6.552 -9.041 5.877 1.00 0.00 C ATOM 0 HA PRO A 14 4.447 -7.983 8.128 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.916 -8.727 9.163 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.819 -9.929 8.513 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.197 -8.629 7.199 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.708 -10.311 7.171 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.185 -8.639 5.086 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.107 -9.959 5.493 1.00 0.00 H new ATOM 173 N GLY A 15 5.058 -5.706 8.657 1.00 0.00 N ATOM 174 CA GLY A 15 5.435 -4.383 9.120 1.00 0.00 C ATOM 175 C GLY A 15 4.690 -3.281 8.392 1.00 0.00 C ATOM 176 O GLY A 15 4.726 -2.122 8.805 1.00 0.00 O ATOM 0 H GLY A 15 4.060 -5.909 8.706 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.238 -4.306 10.189 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.507 -4.245 8.982 1.00 0.00 H new ATOM 180 N TRP A 16 4.017 -3.642 7.306 1.00 0.00 N ATOM 181 CA TRP A 16 3.262 -2.674 6.519 1.00 0.00 C ATOM 182 C TRP A 16 1.785 -2.697 6.896 1.00 0.00 C ATOM 183 O TRP A 16 1.282 -3.698 7.408 1.00 0.00 O ATOM 184 CB TRP A 16 3.423 -2.964 5.026 1.00 0.00 C ATOM 185 CG TRP A 16 4.737 -2.506 4.470 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.980 -2.928 4.850 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.940 -1.537 3.436 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.942 -2.278 4.114 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.330 -1.421 3.239 1.00 0.00 C ATOM 190 CE3 TRP A 16 4.082 -0.757 2.656 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.879 -0.557 2.296 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.629 0.101 1.720 1.00 0.00 C ATOM 193 CH2 TRP A 16 6.016 0.196 1.546 1.00 0.00 C ATOM 0 H TRP A 16 3.978 -4.597 6.950 1.00 0.00 H new ATOM 0 HA TRP A 16 3.657 -1.681 6.735 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.320 -4.036 4.858 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.616 -2.477 4.479 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.177 -3.664 5.616 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.949 -2.412 4.205 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.011 -0.823 2.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.948 -0.483 2.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.975 0.709 1.112 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.412 0.876 0.806 1.00 0.00 H new ATOM 204 N SER A 17 1.095 -1.590 6.642 1.00 0.00 N ATOM 205 CA SER A 17 -0.324 -1.483 6.961 1.00 0.00 C ATOM 206 C SER A 17 -1.006 -0.457 6.061 1.00 0.00 C ATOM 207 O SER A 17 -0.585 0.698 5.987 1.00 0.00 O ATOM 208 CB SER A 17 -0.511 -1.096 8.429 1.00 0.00 C ATOM 209 OG SER A 17 -0.379 -2.225 9.275 1.00 0.00 O ATOM 0 H SER A 17 1.496 -0.754 6.216 1.00 0.00 H new ATOM 0 HA SER A 17 -0.785 -2.456 6.789 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.226 -0.342 8.706 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.494 -0.647 8.567 1.00 0.00 H new ATOM 0 HG SER A 17 0.120 -2.927 8.808 1.00 0.00 H new ATOM 215 N VAL A 18 -2.062 -0.888 5.379 1.00 0.00 N ATOM 216 CA VAL A 18 -2.806 -0.007 4.484 1.00 0.00 C ATOM 217 C VAL A 18 -3.964 0.665 5.213 1.00 0.00 C ATOM 218 O VAL A 18 -4.561 0.084 6.119 1.00 0.00 O ATOM 219 CB VAL A 18 -3.355 -0.777 3.268 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.493 -1.694 3.686 1.00 0.00 C ATOM 221 CG2 VAL A 18 -3.809 0.192 2.187 1.00 0.00 C ATOM 0 H VAL A 18 -2.422 -1.841 5.428 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.109 0.755 4.137 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.556 -1.395 2.859 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.868 -2.229 2.814 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.131 -2.410 4.424 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.297 -1.101 4.121 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.194 -0.368 1.335 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.594 0.836 2.582 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.965 0.803 1.868 1.00 0.00 H new ATOM 231 N ASP A 19 -4.276 1.891 4.809 1.00 0.00 N ATOM 232 CA ASP A 19 -5.365 2.644 5.423 1.00 0.00 C ATOM 233 C ASP A 19 -6.015 3.582 4.410 1.00 0.00 C ATOM 234 O ASP A 19 -5.340 4.137 3.543 1.00 0.00 O ATOM 235 CB ASP A 19 -4.850 3.443 6.620 1.00 0.00 C ATOM 236 CG ASP A 19 -4.731 2.596 7.872 1.00 0.00 C ATOM 237 OD1 ASP A 19 -5.555 1.675 8.047 1.00 0.00 O ATOM 238 OD2 ASP A 19 -3.813 2.856 8.679 1.00 0.00 O ATOM 0 H ASP A 19 -3.791 2.385 4.060 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.116 1.933 5.768 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.876 3.868 6.378 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.523 4.279 6.812 1.00 0.00 H new ATOM 243 N TRP A 20 -7.326 3.753 4.526 1.00 0.00 N ATOM 244 CA TRP A 20 -8.067 4.624 3.620 1.00 0.00 C ATOM 245 C TRP A 20 -8.288 5.996 4.244 1.00 0.00 C ATOM 246 O TRP A 20 -8.854 6.111 5.333 1.00 0.00 O ATOM 247 CB TRP A 20 -9.412 3.991 3.257 1.00 0.00 C ATOM 248 CG TRP A 20 -9.287 2.828 2.321 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.329 2.867 0.956 1.00 0.00 C ATOM 250 CD2 TRP A 20 -9.103 1.454 2.679 1.00 0.00 C ATOM 251 NE1 TRP A 20 -9.181 1.599 0.446 1.00 0.00 N ATOM 252 CE2 TRP A 20 -9.040 0.715 1.482 1.00 0.00 C ATOM 253 CE3 TRP A 20 -8.983 0.777 3.896 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -8.864 -0.666 1.469 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -8.808 -0.594 3.880 1.00 0.00 C ATOM 256 CH2 TRP A 20 -8.749 -1.303 2.674 1.00 0.00 C ATOM 0 H TRP A 20 -7.899 3.300 5.238 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.477 4.750 2.712 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -9.909 3.662 4.170 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.051 4.748 2.802 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.459 3.762 0.365 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.177 1.356 -0.545 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.026 1.315 4.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.820 -1.215 0.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.715 -1.128 4.814 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.610 -2.374 2.696 1.00 0.00 H new ATOM 267 N THR A 21 -7.841 7.038 3.549 1.00 0.00 N ATOM 268 CA THR A 21 -7.992 8.403 4.036 1.00 0.00 C ATOM 269 C THR A 21 -9.433 8.879 3.905 1.00 0.00 C ATOM 270 O THR A 21 -10.252 8.236 3.249 1.00 0.00 O ATOM 271 CB THR A 21 -7.070 9.375 3.276 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.525 9.526 1.926 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.634 8.874 3.278 1.00 0.00 C ATOM 0 H THR A 21 -7.371 6.962 2.647 1.00 0.00 H new ATOM 0 HA THR A 21 -7.711 8.395 5.089 1.00 0.00 H new ATOM 0 HB THR A 21 -7.102 10.340 3.781 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.935 10.147 1.449 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.002 9.577 2.735 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.280 8.787 4.305 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.588 7.898 2.795 1.00 0.00 H new ATOM 281 N MET A 22 -9.737 10.010 4.532 1.00 0.00 N ATOM 282 CA MET A 22 -11.082 10.574 4.481 1.00 0.00 C ATOM 283 C MET A 22 -11.610 10.594 3.051 1.00 0.00 C ATOM 284 O MET A 22 -12.662 10.023 2.760 1.00 0.00 O ATOM 285 CB MET A 22 -11.086 11.990 5.059 1.00 0.00 C ATOM 286 CG MET A 22 -12.478 12.584 5.203 1.00 0.00 C ATOM 287 SD MET A 22 -13.623 11.475 6.046 1.00 0.00 S ATOM 288 CE MET A 22 -12.881 11.398 7.674 1.00 0.00 C ATOM 0 H MET A 22 -9.072 10.554 5.081 1.00 0.00 H new ATOM 0 HA MET A 22 -11.737 9.942 5.081 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.603 11.976 6.036 1.00 0.00 H new ATOM 0 HB3 MET A 22 -10.488 12.637 4.417 1.00 0.00 H new ATOM 0 HG2 MET A 22 -12.413 13.521 5.755 1.00 0.00 H new ATOM 0 HG3 MET A 22 -12.871 12.823 4.215 1.00 0.00 H new ATOM 0 HE1 MET A 22 -13.547 10.866 8.353 1.00 0.00 H new ATOM 0 HE2 MET A 22 -11.928 10.872 7.615 1.00 0.00 H new ATOM 0 HE3 MET A 22 -12.715 12.409 8.047 1.00 0.00 H new ATOM 298 N ARG A 23 -10.875 11.254 2.163 1.00 0.00 N ATOM 299 CA ARG A 23 -11.271 11.349 0.763 1.00 0.00 C ATOM 300 C ARG A 23 -11.706 9.989 0.227 1.00 0.00 C ATOM 301 O ARG A 23 -12.717 9.876 -0.464 1.00 0.00 O ATOM 302 CB ARG A 23 -10.118 11.897 -0.080 1.00 0.00 C ATOM 303 CG ARG A 23 -10.033 13.414 -0.084 1.00 0.00 C ATOM 304 CD ARG A 23 -10.940 14.020 -1.144 1.00 0.00 C ATOM 305 NE ARG A 23 -12.346 13.972 -0.754 1.00 0.00 N ATOM 306 CZ ARG A 23 -13.351 14.003 -1.622 1.00 0.00 C ATOM 307 NH1 ARG A 23 -13.106 14.081 -2.922 1.00 0.00 N ATOM 308 NH2 ARG A 23 -14.605 13.956 -1.189 1.00 0.00 N ATOM 0 H ARG A 23 -10.002 11.731 2.388 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.117 12.033 0.697 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.179 11.490 0.296 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.230 11.545 -1.106 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.312 13.798 0.897 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.003 13.721 -0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.648 15.055 -1.322 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.806 13.485 -2.084 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.569 13.911 0.240 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.144 14.117 -3.258 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.880 14.105 -3.586 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.797 13.896 -0.189 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -15.376 13.980 -1.856 1.00 0.00 H new ATOM 322 N GLY A 24 -10.933 8.957 0.552 1.00 0.00 N ATOM 323 CA GLY A 24 -11.254 7.617 0.094 1.00 0.00 C ATOM 324 C GLY A 24 -10.137 7.000 -0.723 1.00 0.00 C ATOM 325 O GLY A 24 -10.387 6.203 -1.628 1.00 0.00 O ATOM 0 H GLY A 24 -10.091 9.025 1.124 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.463 6.982 0.955 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.163 7.650 -0.506 1.00 0.00 H new ATOM 329 N ARG A 25 -8.900 7.370 -0.406 1.00 0.00 N ATOM 330 CA ARG A 25 -7.739 6.849 -1.120 1.00 0.00 C ATOM 331 C ARG A 25 -7.054 5.749 -0.315 1.00 0.00 C ATOM 332 O ARG A 25 -6.925 5.846 0.906 1.00 0.00 O ATOM 333 CB ARG A 25 -6.747 7.975 -1.413 1.00 0.00 C ATOM 334 CG ARG A 25 -7.107 8.801 -2.637 1.00 0.00 C ATOM 335 CD ARG A 25 -6.399 10.147 -2.629 1.00 0.00 C ATOM 336 NE ARG A 25 -6.418 10.784 -3.944 1.00 0.00 N ATOM 337 CZ ARG A 25 -6.308 12.095 -4.128 1.00 0.00 C ATOM 338 NH1 ARG A 25 -6.170 12.904 -3.086 1.00 0.00 N ATOM 339 NH2 ARG A 25 -6.334 12.598 -5.354 1.00 0.00 N ATOM 0 H ARG A 25 -8.676 8.028 0.340 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.084 6.424 -2.062 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.690 8.632 -0.545 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.755 7.546 -1.554 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.838 8.252 -3.540 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.185 8.956 -2.668 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.876 10.803 -1.901 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.367 10.012 -2.307 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.521 10.189 -4.766 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.148 12.520 -2.141 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.086 13.910 -3.229 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.439 11.978 -6.157 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.249 13.605 -5.494 1.00 0.00 H new ATOM 353 N LYS A 26 -6.616 4.702 -1.005 1.00 0.00 N ATOM 354 CA LYS A 26 -5.943 3.584 -0.357 1.00 0.00 C ATOM 355 C LYS A 26 -4.428 3.744 -0.430 1.00 0.00 C ATOM 356 O LYS A 26 -3.845 3.741 -1.514 1.00 0.00 O ATOM 357 CB LYS A 26 -6.359 2.263 -1.010 1.00 0.00 C ATOM 358 CG LYS A 26 -5.699 1.044 -0.391 1.00 0.00 C ATOM 359 CD LYS A 26 -5.695 -0.136 -1.349 1.00 0.00 C ATOM 360 CE LYS A 26 -5.756 -1.459 -0.602 1.00 0.00 C ATOM 361 NZ LYS A 26 -5.623 -2.622 -1.524 1.00 0.00 N ATOM 0 H LYS A 26 -6.716 4.605 -2.015 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.239 3.573 0.692 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.441 2.156 -0.937 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.113 2.299 -2.071 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.675 1.288 -0.109 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.225 0.769 0.523 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.546 -0.059 -2.026 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.795 -0.105 -1.963 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.961 -1.493 0.143 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.701 -1.529 -0.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.669 -3.505 -0.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.396 -2.604 -2.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.710 -2.569 -2.020 1.00 0.00 H new ATOM 375 N TYR A 27 -3.797 3.883 0.731 1.00 0.00 N ATOM 376 CA TYR A 27 -2.349 4.045 0.799 1.00 0.00 C ATOM 377 C TYR A 27 -1.735 3.054 1.783 1.00 0.00 C ATOM 378 O TYR A 27 -2.372 2.655 2.758 1.00 0.00 O ATOM 379 CB TYR A 27 -1.994 5.476 1.208 1.00 0.00 C ATOM 380 CG TYR A 27 -2.385 5.813 2.630 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.715 6.029 2.972 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.426 5.917 3.629 1.00 0.00 C ATOM 383 CE1 TYR A 27 -4.078 6.338 4.269 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.779 6.224 4.928 1.00 0.00 C ATOM 385 CZ TYR A 27 -3.106 6.434 5.244 1.00 0.00 C ATOM 386 OH TYR A 27 -3.462 6.742 6.536 1.00 0.00 O ATOM 0 H TYR A 27 -4.265 3.887 1.637 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.939 3.845 -0.191 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.920 5.623 1.090 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.487 6.172 0.530 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.478 5.954 2.211 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.386 5.755 3.386 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.116 6.503 4.518 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.020 6.299 5.693 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.365 6.405 6.716 1.00 0.00 H new ATOM 396 N TYR A 28 -0.493 2.663 1.521 1.00 0.00 N ATOM 397 CA TYR A 28 0.208 1.717 2.381 1.00 0.00 C ATOM 398 C TYR A 28 1.241 2.433 3.248 1.00 0.00 C ATOM 399 O TYR A 28 2.014 3.257 2.759 1.00 0.00 O ATOM 400 CB TYR A 28 0.891 0.638 1.540 1.00 0.00 C ATOM 401 CG TYR A 28 0.014 0.082 0.441 1.00 0.00 C ATOM 402 CD1 TYR A 28 -0.870 -0.959 0.692 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.071 0.597 -0.848 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.673 -1.471 -0.309 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.729 0.092 -1.855 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.599 -0.942 -1.581 1.00 0.00 C ATOM 407 OH TYR A 28 -2.397 -1.449 -2.581 1.00 0.00 O ATOM 0 H TYR A 28 0.049 2.987 0.720 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.526 1.246 3.035 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.796 1.053 1.096 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.202 -0.177 2.193 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.931 -1.376 1.687 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.752 1.406 -1.067 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.355 -2.281 -0.097 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.673 0.505 -2.851 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.223 -0.965 -3.415 1.00 0.00 H new ATOM 417 N ILE A 29 1.247 2.110 4.537 1.00 0.00 N ATOM 418 CA ILE A 29 2.184 2.719 5.472 1.00 0.00 C ATOM 419 C ILE A 29 3.292 1.743 5.853 1.00 0.00 C ATOM 420 O ILE A 29 3.038 0.564 6.097 1.00 0.00 O ATOM 421 CB ILE A 29 1.473 3.197 6.752 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.433 4.268 6.414 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.487 3.731 7.752 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.746 4.284 7.361 1.00 0.00 C ATOM 0 H ILE A 29 0.613 1.430 4.957 1.00 0.00 H new ATOM 0 HA ILE A 29 2.620 3.581 4.966 1.00 0.00 H new ATOM 0 HB ILE A 29 0.959 2.349 7.204 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.913 5.246 6.428 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.071 4.104 5.399 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.970 4.065 8.651 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.193 2.942 8.011 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.026 4.569 7.311 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.443 5.067 7.062 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.251 3.318 7.330 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.396 4.478 8.375 1.00 0.00 H new ATOM 436 N ASP A 30 4.522 2.244 5.905 1.00 0.00 N ATOM 437 CA ASP A 30 5.669 1.416 6.261 1.00 0.00 C ATOM 438 C ASP A 30 6.154 1.736 7.671 1.00 0.00 C ATOM 439 O ASP A 30 6.703 2.810 7.922 1.00 0.00 O ATOM 440 CB ASP A 30 6.805 1.626 5.258 1.00 0.00 C ATOM 441 CG ASP A 30 7.819 0.499 5.287 1.00 0.00 C ATOM 442 OD1 ASP A 30 7.899 -0.199 6.320 1.00 0.00 O ATOM 443 OD2 ASP A 30 8.530 0.315 4.279 1.00 0.00 O ATOM 0 H ASP A 30 4.750 3.218 5.705 1.00 0.00 H new ATOM 0 HA ASP A 30 5.356 0.372 6.233 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.389 1.710 4.254 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.308 2.569 5.475 1.00 0.00 H new ATOM 448 N HIS A 31 5.946 0.799 8.589 1.00 0.00 N ATOM 449 CA HIS A 31 6.361 0.981 9.976 1.00 0.00 C ATOM 450 C HIS A 31 7.855 0.719 10.134 1.00 0.00 C ATOM 451 O HIS A 31 8.481 1.192 11.082 1.00 0.00 O ATOM 452 CB HIS A 31 5.568 0.051 10.895 1.00 0.00 C ATOM 453 CG HIS A 31 4.108 0.376 10.961 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.616 1.509 11.576 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.030 -0.289 10.483 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.299 1.525 11.476 1.00 0.00 C ATOM 457 NE2 HIS A 31 1.918 0.445 10.816 1.00 0.00 N ATOM 0 H HIS A 31 5.493 -0.095 8.398 1.00 0.00 H new ATOM 0 HA HIS A 31 6.159 2.015 10.257 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.688 -0.976 10.550 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.989 0.101 11.899 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.181 2.223 12.036 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.042 -1.223 9.941 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.645 2.290 11.867 1.00 0.00 H new ATOM 465 N ASN A 32 8.421 -0.037 9.200 1.00 0.00 N ATOM 466 CA ASN A 32 9.842 -0.363 9.236 1.00 0.00 C ATOM 467 C ASN A 32 10.682 0.810 8.739 1.00 0.00 C ATOM 468 O ASN A 32 11.786 1.049 9.228 1.00 0.00 O ATOM 469 CB ASN A 32 10.125 -1.604 8.387 1.00 0.00 C ATOM 470 CG ASN A 32 9.015 -2.634 8.481 1.00 0.00 C ATOM 471 OD1 ASN A 32 8.848 -3.291 9.508 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.250 -2.779 7.405 1.00 0.00 N ATOM 0 H ASN A 32 7.917 -0.436 8.408 1.00 0.00 H new ATOM 0 HA ASN A 32 10.115 -0.570 10.271 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.254 -1.307 7.346 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.064 -2.055 8.709 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.488 -3.457 7.409 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.425 -2.213 6.575 1.00 0.00 H new ATOM 479 N THR A 33 10.151 1.539 7.763 1.00 0.00 N ATOM 480 CA THR A 33 10.850 2.686 7.198 1.00 0.00 C ATOM 481 C THR A 33 10.163 3.992 7.580 1.00 0.00 C ATOM 482 O THR A 33 10.737 5.071 7.439 1.00 0.00 O ATOM 483 CB THR A 33 10.934 2.593 5.662 1.00 0.00 C ATOM 484 OG1 THR A 33 9.617 2.536 5.103 1.00 0.00 O ATOM 485 CG2 THR A 33 11.725 1.366 5.237 1.00 0.00 C ATOM 0 H THR A 33 9.238 1.355 7.347 1.00 0.00 H new ATOM 0 HA THR A 33 11.859 2.675 7.611 1.00 0.00 H new ATOM 0 HB THR A 33 11.447 3.481 5.293 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.332 3.437 4.844 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.771 1.322 4.149 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.736 1.427 5.641 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.236 0.469 5.617 1.00 0.00 H new ATOM 493 N ASN A 34 8.930 3.887 8.066 1.00 0.00 N ATOM 494 CA ASN A 34 8.165 5.061 8.468 1.00 0.00 C ATOM 495 C ASN A 34 7.821 5.928 7.261 1.00 0.00 C ATOM 496 O ASN A 34 7.966 7.150 7.297 1.00 0.00 O ATOM 497 CB ASN A 34 8.952 5.882 9.492 1.00 0.00 C ATOM 498 CG ASN A 34 9.522 5.025 10.605 1.00 0.00 C ATOM 499 OD1 ASN A 34 10.074 3.952 10.357 1.00 0.00 O ATOM 500 ND2 ASN A 34 9.390 5.495 11.840 1.00 0.00 N ATOM 0 H ASN A 34 8.440 3.001 8.191 1.00 0.00 H new ATOM 0 HA ASN A 34 7.235 4.719 8.923 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.764 6.405 8.987 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.301 6.644 9.921 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.753 4.962 12.630 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.925 6.389 11.998 1.00 0.00 H new ATOM 507 N THR A 35 7.365 5.285 6.189 1.00 0.00 N ATOM 508 CA THR A 35 7.001 5.996 4.970 1.00 0.00 C ATOM 509 C THR A 35 5.765 5.381 4.323 1.00 0.00 C ATOM 510 O THR A 35 5.517 4.181 4.448 1.00 0.00 O ATOM 511 CB THR A 35 8.157 5.991 3.951 1.00 0.00 C ATOM 512 OG1 THR A 35 8.778 4.701 3.921 1.00 0.00 O ATOM 513 CG2 THR A 35 9.190 7.051 4.299 1.00 0.00 C ATOM 0 H THR A 35 7.239 4.274 6.141 1.00 0.00 H new ATOM 0 HA THR A 35 6.783 7.025 5.257 1.00 0.00 H new ATOM 0 HB THR A 35 7.746 6.218 2.967 1.00 0.00 H new ATOM 0 HG1 THR A 35 8.386 4.166 3.199 1.00 0.00 H new ATOM 0 HG21 THR A 35 9.996 7.028 3.566 1.00 0.00 H new ATOM 0 HG22 THR A 35 8.719 8.034 4.291 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.596 6.852 5.291 1.00 0.00 H new ATOM 521 N THR A 36 4.991 6.211 3.630 1.00 0.00 N ATOM 522 CA THR A 36 3.780 5.748 2.963 1.00 0.00 C ATOM 523 C THR A 36 3.990 5.635 1.458 1.00 0.00 C ATOM 524 O THR A 36 4.835 6.324 0.886 1.00 0.00 O ATOM 525 CB THR A 36 2.594 6.693 3.236 1.00 0.00 C ATOM 526 OG1 THR A 36 3.033 8.055 3.196 1.00 0.00 O ATOM 527 CG2 THR A 36 1.966 6.397 4.589 1.00 0.00 C ATOM 0 H THR A 36 5.181 7.207 3.516 1.00 0.00 H new ATOM 0 HA THR A 36 3.551 4.763 3.369 1.00 0.00 H new ATOM 0 HB THR A 36 1.844 6.531 2.462 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.273 8.649 3.369 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.131 7.077 4.759 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.606 5.368 4.606 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.711 6.533 5.373 1.00 0.00 H new ATOM 535 N HIS A 37 3.215 4.762 0.821 1.00 0.00 N ATOM 536 CA HIS A 37 3.316 4.561 -0.620 1.00 0.00 C ATOM 537 C HIS A 37 1.933 4.408 -1.246 1.00 0.00 C ATOM 538 O HIS A 37 1.143 3.561 -0.829 1.00 0.00 O ATOM 539 CB HIS A 37 4.165 3.326 -0.925 1.00 0.00 C ATOM 540 CG HIS A 37 5.452 3.280 -0.159 1.00 0.00 C ATOM 541 ND1 HIS A 37 6.679 3.099 -0.760 1.00 0.00 N ATOM 542 CD2 HIS A 37 5.697 3.395 1.167 1.00 0.00 C ATOM 543 CE1 HIS A 37 7.624 3.102 0.164 1.00 0.00 C ATOM 544 NE2 HIS A 37 7.054 3.281 1.342 1.00 0.00 N ATOM 0 H HIS A 37 2.511 4.183 1.280 1.00 0.00 H new ATOM 0 HA HIS A 37 3.796 5.439 -1.052 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.585 2.431 -0.699 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.386 3.301 -1.992 1.00 0.00 H new ATOM 0 HD1 HIS A 37 6.834 2.981 -1.761 1.00 0.00 H new ATOM 0 HD2 HIS A 37 4.962 3.548 1.943 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.682 2.979 -0.014 1.00 0.00 H new ATOM 552 N TRP A 38 1.647 5.234 -2.245 1.00 0.00 N ATOM 553 CA TRP A 38 0.358 5.190 -2.927 1.00 0.00 C ATOM 554 C TRP A 38 0.131 3.830 -3.576 1.00 0.00 C ATOM 555 O TRP A 38 -0.983 3.306 -3.569 1.00 0.00 O ATOM 556 CB TRP A 38 0.280 6.293 -3.984 1.00 0.00 C ATOM 557 CG TRP A 38 0.146 7.668 -3.400 1.00 0.00 C ATOM 558 CD1 TRP A 38 0.995 8.721 -3.582 1.00 0.00 C ATOM 559 CD2 TRP A 38 -0.899 8.134 -2.541 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.542 9.815 -2.885 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.620 9.482 -2.239 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.045 7.547 -1.997 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.444 10.247 -1.418 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -2.861 8.308 -1.183 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.559 9.647 -0.900 1.00 0.00 C ATOM 0 H TRP A 38 2.289 5.942 -2.601 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.424 5.351 -2.185 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.175 6.255 -4.605 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.570 6.100 -4.638 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.891 8.698 -4.185 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.997 10.727 -2.853 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.288 6.516 -2.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.211 11.278 -1.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.748 7.863 -0.757 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.219 10.216 -0.261 1.00 0.00 H new ATOM 576 N SER A 39 1.194 3.262 -4.138 1.00 0.00 N ATOM 577 CA SER A 39 1.109 1.963 -4.795 1.00 0.00 C ATOM 578 C SER A 39 1.681 0.864 -3.903 1.00 0.00 C ATOM 579 O SER A 39 2.477 1.132 -3.002 1.00 0.00 O ATOM 580 CB SER A 39 1.856 1.993 -6.130 1.00 0.00 C ATOM 581 OG SER A 39 1.354 3.017 -6.971 1.00 0.00 O ATOM 0 H SER A 39 2.124 3.681 -4.151 1.00 0.00 H new ATOM 0 HA SER A 39 0.057 1.745 -4.980 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.919 2.153 -5.952 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.757 1.028 -6.628 1.00 0.00 H new ATOM 0 HG SER A 39 1.848 3.017 -7.817 1.00 0.00 H new ATOM 587 N HIS A 40 1.271 -0.373 -4.162 1.00 0.00 N ATOM 588 CA HIS A 40 1.743 -1.513 -3.384 1.00 0.00 C ATOM 589 C HIS A 40 3.265 -1.613 -3.436 1.00 0.00 C ATOM 590 O HIS A 40 3.891 -1.383 -4.470 1.00 0.00 O ATOM 591 CB HIS A 40 1.116 -2.807 -3.906 1.00 0.00 C ATOM 592 CG HIS A 40 0.932 -3.852 -2.848 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.908 -4.768 -2.518 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.122 -4.120 -2.043 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.460 -5.557 -1.557 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.231 -5.184 -1.250 1.00 0.00 N ATOM 0 H HIS A 40 0.613 -0.612 -4.904 1.00 0.00 H new ATOM 0 HA HIS A 40 1.442 -1.365 -2.347 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.148 -2.578 -4.352 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.744 -3.211 -4.699 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.066 -3.595 -2.027 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.006 -6.369 -1.100 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.360 -5.616 -0.540 1.00 0.00 H new ATOM 604 N PRO A 41 3.875 -1.964 -2.294 1.00 0.00 N ATOM 605 CA PRO A 41 5.329 -2.103 -2.184 1.00 0.00 C ATOM 606 C PRO A 41 5.856 -3.311 -2.950 1.00 0.00 C ATOM 607 O PRO A 41 7.016 -3.337 -3.366 1.00 0.00 O ATOM 608 CB PRO A 41 5.555 -2.283 -0.680 1.00 0.00 C ATOM 609 CG PRO A 41 4.276 -2.849 -0.170 1.00 0.00 C ATOM 610 CD PRO A 41 3.190 -2.253 -1.022 1.00 0.00 C ATOM 0 HA PRO A 41 5.853 -1.247 -2.609 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.391 -2.954 -0.483 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.788 -1.333 -0.198 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.275 -3.937 -0.241 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.130 -2.598 0.881 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.361 -2.947 -1.160 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.777 -1.349 -0.573 1.00 0.00 H new ATOM 618 N LEU A 42 5.000 -4.309 -3.134 1.00 0.00 N ATOM 619 CA LEU A 42 5.378 -5.520 -3.852 1.00 0.00 C ATOM 620 C LEU A 42 5.193 -5.342 -5.356 1.00 0.00 C ATOM 621 O LEU A 42 5.944 -5.902 -6.154 1.00 0.00 O ATOM 622 CB LEU A 42 4.550 -6.709 -3.362 1.00 0.00 C ATOM 623 CG LEU A 42 4.511 -6.920 -1.848 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.661 -8.132 -1.500 1.00 0.00 C ATOM 625 CD2 LEU A 42 5.920 -7.078 -1.295 1.00 0.00 C ATOM 0 H LEU A 42 4.038 -4.303 -2.795 1.00 0.00 H new ATOM 0 HA LEU A 42 6.432 -5.714 -3.654 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.527 -6.586 -3.718 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.942 -7.615 -3.825 1.00 0.00 H new ATOM 0 HG LEU A 42 4.059 -6.041 -1.389 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.645 -8.267 -0.418 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.644 -7.979 -1.862 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.084 -9.020 -1.970 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.873 -7.227 -0.216 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.399 -7.940 -1.760 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.499 -6.180 -1.512 1.00 0.00 H new