USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 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 Single : A 8 LYS NZ :NH3+ -148:sc= -1.93! (180deg=-3.31!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 45:sc= 0.379 USER MOD Single : A 29 SER OG : rot 180:sc= -0.61 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -40:sc= 0.616 USER MOD Single : A 34 ASN : amide:sc= -0.0991 K(o=-0.099,f=1.2) USER MOD Single : A 38 LYS NZ :NH3+ -125:sc= -0.449 (180deg=-1.67) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 -13.851 -8.325 -13.312 1.00 0.00 N ATOM 74 CA CYS A 5 -12.848 -8.561 -12.286 1.00 0.00 C ATOM 75 C CYS A 5 -11.507 -7.972 -12.708 1.00 0.00 C ATOM 76 O CYS A 5 -11.428 -6.811 -13.112 1.00 0.00 O ATOM 77 CB CYS A 5 -12.698 -10.064 -12.044 1.00 0.00 C ATOM 78 SG CYS A 5 -12.079 -10.860 -13.546 1.00 0.00 S ATOM 0 HA CYS A 5 -13.170 -8.076 -11.364 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -12.012 -10.243 -11.216 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -13.658 -10.495 -11.761 1.00 0.00 H new ATOM 83 N ILE A 6 -10.457 -8.781 -12.610 1.00 0.00 N ATOM 84 CA ILE A 6 -9.114 -8.343 -12.979 1.00 0.00 C ATOM 85 C ILE A 6 -8.559 -9.211 -14.103 1.00 0.00 C ATOM 86 O ILE A 6 -9.260 -10.066 -14.645 1.00 0.00 O ATOM 87 CB ILE A 6 -8.180 -8.417 -11.761 1.00 0.00 C ATOM 88 CG1 ILE A 6 -8.301 -9.798 -11.098 1.00 0.00 C ATOM 89 CG2 ILE A 6 -8.569 -7.344 -10.739 1.00 0.00 C ATOM 90 CD1 ILE A 6 -7.618 -10.874 -11.948 1.00 0.00 C ATOM 0 H ILE A 6 -10.509 -9.744 -12.278 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.172 -7.311 -13.326 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.155 -8.253 -12.094 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.849 -9.771 -10.107 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.353 -10.050 -10.962 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.903 -7.403 -9.878 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.485 -6.358 -11.197 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.597 -7.507 -10.414 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.717 -11.842 -11.458 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.089 -10.915 -12.930 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.561 -10.632 -12.062 1.00 0.00 H new ATOM 102 N ALA A 7 -7.295 -8.984 -14.445 1.00 0.00 N ATOM 103 CA ALA A 7 -6.650 -9.750 -15.506 1.00 0.00 C ATOM 104 C ALA A 7 -5.260 -10.205 -15.070 1.00 0.00 C ATOM 105 O ALA A 7 -4.562 -10.894 -15.813 1.00 0.00 O ATOM 106 CB ALA A 7 -6.538 -8.895 -16.770 1.00 0.00 C ATOM 0 H ALA A 7 -6.700 -8.281 -14.007 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.257 -10.631 -15.715 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.056 -9.473 -17.558 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.534 -8.596 -17.097 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.944 -8.006 -16.557 1.00 0.00 H new ATOM 112 N LYS A 8 -4.866 -9.818 -13.860 1.00 0.00 N ATOM 113 CA LYS A 8 -3.556 -10.197 -13.338 1.00 0.00 C ATOM 114 C LYS A 8 -3.609 -11.588 -12.714 1.00 0.00 C ATOM 115 O LYS A 8 -2.574 -12.186 -12.420 1.00 0.00 O ATOM 116 CB LYS A 8 -3.098 -9.184 -12.291 1.00 0.00 C ATOM 117 CG LYS A 8 -4.032 -9.244 -11.083 1.00 0.00 C ATOM 118 CD LYS A 8 -4.310 -7.828 -10.584 1.00 0.00 C ATOM 119 CE LYS A 8 -4.843 -7.882 -9.150 1.00 0.00 C ATOM 120 NZ LYS A 8 -5.774 -9.038 -9.004 1.00 0.00 N ATOM 0 H LYS A 8 -5.428 -9.248 -13.228 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.847 -10.209 -14.165 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.075 -9.399 -11.984 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.099 -8.180 -12.716 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.966 -9.735 -11.356 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.580 -9.839 -10.289 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.397 -7.233 -10.621 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.036 -7.339 -11.234 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.015 -7.978 -8.447 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.360 -6.953 -8.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.511 -8.804 -8.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.217 -9.245 -9.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.244 -9.872 -8.679 1.00 0.00 H new ATOM 134 N ASP A 9 -4.821 -12.094 -12.515 1.00 0.00 N ATOM 135 CA ASP A 9 -5.006 -13.415 -11.925 1.00 0.00 C ATOM 136 C ASP A 9 -4.395 -13.468 -10.529 1.00 0.00 C ATOM 137 O ASP A 9 -3.268 -13.019 -10.317 1.00 0.00 O ATOM 138 CB ASP A 9 -4.357 -14.476 -12.811 1.00 0.00 C ATOM 139 CG ASP A 9 -4.288 -13.979 -14.251 1.00 0.00 C ATOM 140 OD1 ASP A 9 -5.311 -14.003 -14.916 1.00 0.00 O ATOM 141 OD2 ASP A 9 -3.213 -13.582 -14.669 1.00 0.00 O ATOM 0 H ASP A 9 -5.688 -11.611 -12.753 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.075 -13.613 -11.847 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.355 -14.703 -12.447 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.930 -15.402 -12.764 1.00 0.00 H new ATOM 146 N TYR A 10 -5.143 -14.021 -9.579 1.00 0.00 N ATOM 147 CA TYR A 10 -4.660 -14.129 -8.207 1.00 0.00 C ATOM 148 C TYR A 10 -4.000 -12.827 -7.764 1.00 0.00 C ATOM 149 O TYR A 10 -4.081 -11.812 -8.456 1.00 0.00 O ATOM 150 CB TYR A 10 -3.653 -15.274 -8.099 1.00 0.00 C ATOM 151 CG TYR A 10 -4.283 -16.550 -8.606 1.00 0.00 C ATOM 152 CD1 TYR A 10 -4.332 -16.810 -9.980 1.00 0.00 C ATOM 153 CD2 TYR A 10 -4.816 -17.474 -7.700 1.00 0.00 C ATOM 154 CE1 TYR A 10 -4.917 -17.992 -10.449 1.00 0.00 C ATOM 155 CE2 TYR A 10 -5.401 -18.656 -8.169 1.00 0.00 C ATOM 156 CZ TYR A 10 -5.451 -18.917 -9.542 1.00 0.00 C ATOM 157 OH TYR A 10 -6.025 -20.082 -10.003 1.00 0.00 O ATOM 0 H TYR A 10 -6.078 -14.398 -9.732 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.512 -14.329 -7.557 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.759 -15.042 -8.678 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.338 -15.398 -7.063 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.918 -16.098 -10.679 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.776 -17.275 -6.639 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.957 -18.191 -11.510 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.814 -19.367 -7.469 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.345 -20.612 -9.243 1.00 0.00 H new ATOM 167 N GLY A 11 -3.350 -12.862 -6.606 1.00 0.00 N ATOM 168 CA GLY A 11 -2.677 -11.678 -6.082 1.00 0.00 C ATOM 169 C GLY A 11 -3.506 -11.020 -4.983 1.00 0.00 C ATOM 170 O GLY A 11 -4.300 -11.678 -4.313 1.00 0.00 O ATOM 0 H GLY A 11 -3.275 -13.690 -6.016 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.699 -11.955 -5.688 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.505 -10.966 -6.889 1.00 0.00 H new ATOM 174 N ARG A 12 -3.313 -9.717 -4.803 1.00 0.00 N ATOM 175 CA ARG A 12 -4.047 -8.981 -3.783 1.00 0.00 C ATOM 176 C ARG A 12 -5.449 -8.636 -4.276 1.00 0.00 C ATOM 177 O ARG A 12 -5.682 -8.521 -5.478 1.00 0.00 O ATOM 178 CB ARG A 12 -3.300 -7.695 -3.427 1.00 0.00 C ATOM 179 CG ARG A 12 -3.608 -7.308 -1.979 1.00 0.00 C ATOM 180 CD ARG A 12 -3.080 -5.900 -1.702 1.00 0.00 C ATOM 181 NE ARG A 12 -3.484 -5.462 -0.371 1.00 0.00 N ATOM 182 CZ ARG A 12 -4.746 -5.139 -0.108 1.00 0.00 C ATOM 183 NH1 ARG A 12 -5.083 -4.750 1.091 1.00 0.00 N ATOM 184 NH2 ARG A 12 -5.647 -5.211 -1.049 1.00 0.00 N ATOM 0 H ARG A 12 -2.659 -9.154 -5.347 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.129 -9.610 -2.897 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.227 -7.838 -3.556 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.598 -6.891 -4.100 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.683 -7.346 -1.803 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.148 -8.021 -1.295 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.993 -5.889 -1.782 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.461 -5.207 -2.452 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.786 -5.403 0.371 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.378 -4.694 1.826 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.051 -4.502 1.293 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.383 -5.515 -1.986 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.616 -4.963 -0.848 1.00 0.00 H new ATOM 198 N CYS A 13 -6.378 -8.474 -3.339 1.00 0.00 N ATOM 199 CA CYS A 13 -7.753 -8.142 -3.692 1.00 0.00 C ATOM 200 C CYS A 13 -8.456 -7.455 -2.528 1.00 0.00 C ATOM 201 O CYS A 13 -7.859 -7.231 -1.475 1.00 0.00 O ATOM 202 CB CYS A 13 -8.512 -9.417 -4.064 1.00 0.00 C ATOM 203 SG CYS A 13 -9.570 -9.915 -2.681 1.00 0.00 S ATOM 0 H CYS A 13 -6.206 -8.566 -2.338 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.737 -7.461 -4.543 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.116 -9.246 -4.955 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.809 -10.215 -4.304 1.00 0.00 H new ATOM 208 N LYS A 14 -9.727 -7.127 -2.723 1.00 0.00 N ATOM 209 CA LYS A 14 -10.504 -6.470 -1.679 1.00 0.00 C ATOM 210 C LYS A 14 -11.916 -7.041 -1.629 1.00 0.00 C ATOM 211 O LYS A 14 -12.668 -6.949 -2.599 1.00 0.00 O ATOM 212 CB LYS A 14 -10.568 -4.962 -1.937 1.00 0.00 C ATOM 213 CG LYS A 14 -10.045 -4.200 -0.715 1.00 0.00 C ATOM 214 CD LYS A 14 -10.992 -4.416 0.468 1.00 0.00 C ATOM 215 CE LYS A 14 -10.193 -4.881 1.686 1.00 0.00 C ATOM 216 NZ LYS A 14 -11.112 -5.038 2.850 1.00 0.00 N ATOM 0 H LYS A 14 -10.239 -7.303 -3.587 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.015 -6.649 -0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.974 -4.709 -2.815 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.595 -4.664 -2.150 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.043 -4.545 -0.460 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.967 -3.137 -0.942 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.520 -3.490 0.698 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.748 -5.158 0.211 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.697 -5.827 1.470 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.412 -4.158 1.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.570 -5.354 3.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.566 -4.126 3.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.842 -5.743 2.623 1.00 0.00 H new ATOM 230 N TRP A 15 -12.265 -7.635 -0.492 1.00 0.00 N ATOM 231 CA TRP A 15 -13.588 -8.226 -0.322 1.00 0.00 C ATOM 232 C TRP A 15 -14.676 -7.171 -0.490 1.00 0.00 C ATOM 233 O TRP A 15 -15.859 -7.496 -0.587 1.00 0.00 O ATOM 234 CB TRP A 15 -13.703 -8.862 1.065 1.00 0.00 C ATOM 235 CG TRP A 15 -13.484 -10.335 0.954 1.00 0.00 C ATOM 236 CD1 TRP A 15 -12.338 -10.975 1.279 1.00 0.00 C ATOM 237 CD2 TRP A 15 -14.409 -11.360 0.491 1.00 0.00 C ATOM 238 NE1 TRP A 15 -12.502 -12.329 1.048 1.00 0.00 N ATOM 239 CE2 TRP A 15 -13.762 -12.616 0.562 1.00 0.00 C ATOM 240 CE3 TRP A 15 -15.735 -11.322 0.022 1.00 0.00 C ATOM 241 CZ2 TRP A 15 -14.408 -13.794 0.181 1.00 0.00 C ATOM 242 CZ3 TRP A 15 -16.387 -12.505 -0.363 1.00 0.00 C ATOM 243 CH2 TRP A 15 -15.725 -13.738 -0.283 1.00 0.00 C ATOM 0 H TRP A 15 -11.654 -7.720 0.321 1.00 0.00 H new ATOM 0 HA TRP A 15 -13.721 -8.992 -1.086 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -12.968 -8.424 1.740 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -14.686 -8.660 1.489 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -11.442 -10.506 1.657 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -11.780 -13.030 1.216 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -16.255 -10.377 -0.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -13.894 -14.741 0.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -17.404 -12.464 -0.723 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -16.232 -14.644 -0.580 1.00 0.00 H new ATOM 254 N GLY A 16 -14.263 -5.908 -0.520 1.00 0.00 N ATOM 255 CA GLY A 16 -15.206 -4.802 -0.675 1.00 0.00 C ATOM 256 C GLY A 16 -14.780 -3.879 -1.811 1.00 0.00 C ATOM 257 O GLY A 16 -15.113 -2.694 -1.820 1.00 0.00 O ATOM 0 H GLY A 16 -13.287 -5.624 -0.440 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -16.203 -5.194 -0.874 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -15.266 -4.237 0.255 1.00 0.00 H new ATOM 261 N GLY A 17 -14.039 -4.428 -2.766 1.00 0.00 N ATOM 262 CA GLY A 17 -13.573 -3.640 -3.901 1.00 0.00 C ATOM 263 C GLY A 17 -12.954 -4.529 -4.969 1.00 0.00 C ATOM 264 O GLY A 17 -13.411 -5.648 -5.196 1.00 0.00 O ATOM 0 H GLY A 17 -13.750 -5.406 -2.778 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -14.407 -3.082 -4.327 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -12.839 -2.908 -3.563 1.00 0.00 H new ATOM 268 N THR A 18 -11.916 -4.020 -5.629 1.00 0.00 N ATOM 269 CA THR A 18 -11.246 -4.772 -6.685 1.00 0.00 C ATOM 270 C THR A 18 -11.153 -6.261 -6.323 1.00 0.00 C ATOM 271 O THR A 18 -10.314 -6.646 -5.509 1.00 0.00 O ATOM 272 CB THR A 18 -9.841 -4.217 -6.915 1.00 0.00 C ATOM 273 OG1 THR A 18 -9.168 -4.079 -5.672 1.00 0.00 O ATOM 274 CG2 THR A 18 -9.953 -2.860 -7.606 1.00 0.00 C ATOM 0 H THR A 18 -11.523 -3.095 -5.452 1.00 0.00 H new ATOM 0 HA THR A 18 -11.834 -4.669 -7.597 1.00 0.00 H new ATOM 0 HB THR A 18 -9.271 -4.901 -7.544 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.310 -4.884 -5.132 1.00 0.00 H new ATOM 0 HG21 THR A 18 -8.956 -2.454 -7.775 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.463 -2.979 -8.562 1.00 0.00 H new ATOM 0 HG23 THR A 18 -10.521 -2.176 -6.975 1.00 0.00 H new ATOM 282 N PRO A 19 -11.993 -7.101 -6.894 1.00 0.00 N ATOM 283 CA PRO A 19 -11.987 -8.560 -6.598 1.00 0.00 C ATOM 284 C PRO A 19 -10.889 -9.300 -7.360 1.00 0.00 C ATOM 285 O PRO A 19 -9.949 -8.685 -7.865 1.00 0.00 O ATOM 286 CB PRO A 19 -13.377 -9.023 -7.042 1.00 0.00 C ATOM 287 CG PRO A 19 -13.816 -8.056 -8.093 1.00 0.00 C ATOM 288 CD PRO A 19 -13.033 -6.759 -7.884 1.00 0.00 C ATOM 0 HA PRO A 19 -11.781 -8.765 -5.547 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -13.343 -10.039 -7.436 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -14.073 -9.030 -6.203 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -13.629 -8.460 -9.088 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -14.888 -7.872 -8.020 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -12.591 -6.409 -8.817 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -13.680 -5.961 -7.519 1.00 0.00 H new ATOM 296 N CYS A 20 -11.016 -10.619 -7.440 1.00 0.00 N ATOM 297 CA CYS A 20 -10.032 -11.429 -8.143 1.00 0.00 C ATOM 298 C CYS A 20 -10.707 -12.604 -8.844 1.00 0.00 C ATOM 299 O CYS A 20 -11.227 -13.512 -8.196 1.00 0.00 O ATOM 300 CB CYS A 20 -8.984 -11.950 -7.161 1.00 0.00 C ATOM 301 SG CYS A 20 -9.778 -13.059 -5.976 1.00 0.00 S ATOM 0 H CYS A 20 -11.786 -11.147 -7.029 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.545 -10.805 -8.893 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.195 -12.477 -7.698 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.513 -11.118 -6.639 1.00 0.00 H new ATOM 306 N CYS A 21 -10.701 -12.578 -10.172 1.00 0.00 N ATOM 307 CA CYS A 21 -11.321 -13.650 -10.945 1.00 0.00 C ATOM 308 C CYS A 21 -10.807 -15.013 -10.484 1.00 0.00 C ATOM 309 O CYS A 21 -11.460 -15.696 -9.693 1.00 0.00 O ATOM 310 CB CYS A 21 -11.020 -13.465 -12.434 1.00 0.00 C ATOM 311 SG CYS A 21 -12.490 -12.819 -13.269 1.00 0.00 S ATOM 0 H CYS A 21 -10.279 -11.836 -10.731 1.00 0.00 H new ATOM 0 HA CYS A 21 -12.398 -13.609 -10.786 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.183 -12.779 -12.565 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.725 -14.416 -12.877 1.00 0.00 H new ATOM 316 N ARG A 22 -9.638 -15.401 -10.982 1.00 0.00 N ATOM 317 CA ARG A 22 -9.049 -16.685 -10.615 1.00 0.00 C ATOM 318 C ARG A 22 -8.428 -16.612 -9.223 1.00 0.00 C ATOM 319 O ARG A 22 -7.503 -15.835 -8.988 1.00 0.00 O ATOM 320 CB ARG A 22 -7.976 -17.076 -11.635 1.00 0.00 C ATOM 321 CG ARG A 22 -8.577 -17.049 -13.043 1.00 0.00 C ATOM 322 CD ARG A 22 -8.115 -15.786 -13.776 1.00 0.00 C ATOM 323 NE ARG A 22 -8.967 -15.533 -14.932 1.00 0.00 N ATOM 324 CZ ARG A 22 -9.124 -14.303 -15.414 1.00 0.00 C ATOM 325 NH1 ARG A 22 -9.893 -14.102 -16.449 1.00 0.00 N ATOM 326 NH2 ARG A 22 -8.509 -13.298 -14.855 1.00 0.00 N ATOM 0 H ARG A 22 -9.082 -14.850 -11.636 1.00 0.00 H new ATOM 0 HA ARG A 22 -9.837 -17.438 -10.609 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.133 -16.387 -11.574 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.591 -18.071 -11.411 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -8.270 -17.936 -13.597 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -9.665 -17.070 -12.985 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.146 -14.932 -13.099 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.080 -15.901 -14.097 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.451 -16.312 -15.379 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.373 -14.888 -16.888 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.014 -13.159 -16.819 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.906 -13.454 -14.047 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.630 -12.356 -15.226 1.00 0.00 H new ATOM 340 N GLY A 23 -8.945 -17.426 -8.306 1.00 0.00 N ATOM 341 CA GLY A 23 -8.433 -17.443 -6.942 1.00 0.00 C ATOM 342 C GLY A 23 -9.278 -16.555 -6.036 1.00 0.00 C ATOM 343 O GLY A 23 -8.808 -15.527 -5.553 1.00 0.00 O ATOM 0 H GLY A 23 -9.711 -18.076 -8.482 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.434 -18.464 -6.561 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.398 -17.100 -6.933 1.00 0.00 H new ATOM 347 N ARG A 24 -10.526 -16.953 -5.813 1.00 0.00 N ATOM 348 CA ARG A 24 -11.422 -16.181 -4.975 1.00 0.00 C ATOM 349 C ARG A 24 -11.117 -16.421 -3.499 1.00 0.00 C ATOM 350 O ARG A 24 -11.984 -16.255 -2.640 1.00 0.00 O ATOM 351 CB ARG A 24 -12.863 -16.585 -5.280 1.00 0.00 C ATOM 352 CG ARG A 24 -13.811 -15.512 -4.760 1.00 0.00 C ATOM 353 CD ARG A 24 -14.270 -14.625 -5.920 1.00 0.00 C ATOM 354 NE ARG A 24 -14.906 -13.414 -5.412 1.00 0.00 N ATOM 355 CZ ARG A 24 -14.189 -12.436 -4.865 1.00 0.00 C ATOM 356 NH1 ARG A 24 -14.780 -11.360 -4.422 1.00 0.00 N ATOM 357 NH2 ARG A 24 -12.892 -12.552 -4.774 1.00 0.00 N ATOM 0 H ARG A 24 -10.934 -17.803 -6.201 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.283 -15.121 -5.185 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.996 -16.714 -6.354 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.090 -17.543 -4.813 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.673 -15.976 -4.281 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.312 -14.908 -4.003 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.416 -14.361 -6.544 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.969 -15.173 -6.551 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.919 -13.315 -5.477 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.793 -11.268 -4.495 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.229 -10.611 -4.003 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.429 -13.392 -5.122 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.341 -11.803 -4.355 1.00 0.00 H new ATOM 371 N GLY A 25 -9.879 -16.808 -3.209 1.00 0.00 N ATOM 372 CA GLY A 25 -9.477 -17.060 -1.832 1.00 0.00 C ATOM 373 C GLY A 25 -8.735 -15.857 -1.254 1.00 0.00 C ATOM 374 O GLY A 25 -7.513 -15.874 -1.126 1.00 0.00 O ATOM 0 H GLY A 25 -9.144 -16.952 -3.902 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.357 -17.276 -1.226 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.837 -17.942 -1.791 1.00 0.00 H new ATOM 378 N CYS A 26 -9.485 -14.812 -0.911 1.00 0.00 N ATOM 379 CA CYS A 26 -8.892 -13.598 -0.353 1.00 0.00 C ATOM 380 C CYS A 26 -8.966 -13.610 1.159 1.00 0.00 C ATOM 381 O CYS A 26 -10.017 -13.370 1.755 1.00 0.00 O ATOM 382 CB CYS A 26 -9.620 -12.363 -0.901 1.00 0.00 C ATOM 383 SG CYS A 26 -8.429 -11.196 -1.609 1.00 0.00 S ATOM 0 H CYS A 26 -10.500 -14.781 -1.009 1.00 0.00 H new ATOM 0 HA CYS A 26 -7.843 -13.560 -0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.340 -12.664 -1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.183 -11.880 -0.102 1.00 0.00 H new ATOM 388 N ILE A 27 -7.827 -13.883 1.766 1.00 0.00 N ATOM 389 CA ILE A 27 -7.728 -13.921 3.218 1.00 0.00 C ATOM 390 C ILE A 27 -7.191 -12.598 3.745 1.00 0.00 C ATOM 391 O ILE A 27 -6.025 -12.257 3.546 1.00 0.00 O ATOM 392 CB ILE A 27 -6.805 -15.054 3.659 1.00 0.00 C ATOM 393 CG1 ILE A 27 -6.659 -15.024 5.186 1.00 0.00 C ATOM 394 CG2 ILE A 27 -5.436 -14.856 3.016 1.00 0.00 C ATOM 395 CD1 ILE A 27 -6.165 -16.384 5.686 1.00 0.00 C ATOM 0 H ILE A 27 -6.954 -14.083 1.278 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.725 -14.093 3.624 1.00 0.00 H new ATOM 0 HB ILE A 27 -7.222 -16.013 3.353 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.958 -14.242 5.478 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.616 -14.782 5.647 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.769 -15.661 3.325 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -5.539 -14.866 1.931 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -5.021 -13.899 3.332 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.063 -16.358 6.771 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -6.882 -17.156 5.408 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.198 -16.608 5.236 1.00 0.00 H new ATOM 407 N CYS A 28 -8.060 -11.861 4.416 1.00 0.00 N ATOM 408 CA CYS A 28 -7.691 -10.569 4.985 1.00 0.00 C ATOM 409 C CYS A 28 -7.214 -10.731 6.421 1.00 0.00 C ATOM 410 O CYS A 28 -7.556 -11.702 7.097 1.00 0.00 O ATOM 411 CB CYS A 28 -8.888 -9.616 4.962 1.00 0.00 C ATOM 412 SG CYS A 28 -8.550 -8.244 3.831 1.00 0.00 S ATOM 0 H CYS A 28 -9.029 -12.133 4.582 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.883 -10.156 4.382 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.784 -10.149 4.645 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.082 -9.235 5.965 1.00 0.00 H new ATOM 417 N SER A 29 -6.423 -9.771 6.880 1.00 0.00 N ATOM 418 CA SER A 29 -5.899 -9.808 8.241 1.00 0.00 C ATOM 419 C SER A 29 -6.948 -9.323 9.236 1.00 0.00 C ATOM 420 O SER A 29 -7.911 -8.655 8.859 1.00 0.00 O ATOM 421 CB SER A 29 -4.657 -8.929 8.346 1.00 0.00 C ATOM 422 OG SER A 29 -3.517 -9.677 7.945 1.00 0.00 O ATOM 0 H SER A 29 -6.130 -8.960 6.334 1.00 0.00 H new ATOM 0 HA SER A 29 -5.638 -10.839 8.478 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.767 -8.047 7.716 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.533 -8.576 9.370 1.00 0.00 H new ATOM 0 HG SER A 29 -2.717 -9.114 8.010 1.00 0.00 H new ATOM 428 N ILE A 30 -6.758 -9.665 10.508 1.00 0.00 N ATOM 429 CA ILE A 30 -7.700 -9.260 11.543 1.00 0.00 C ATOM 430 C ILE A 30 -8.094 -7.798 11.369 1.00 0.00 C ATOM 431 O ILE A 30 -9.184 -7.388 11.769 1.00 0.00 O ATOM 432 CB ILE A 30 -7.083 -9.470 12.926 1.00 0.00 C ATOM 433 CG1 ILE A 30 -8.124 -9.188 14.019 1.00 0.00 C ATOM 434 CG2 ILE A 30 -5.900 -8.523 13.097 1.00 0.00 C ATOM 435 CD1 ILE A 30 -9.273 -10.198 13.922 1.00 0.00 C ATOM 0 H ILE A 30 -5.968 -10.216 10.843 1.00 0.00 H new ATOM 0 HA ILE A 30 -8.595 -9.875 11.453 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.748 -10.503 13.014 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.657 -9.249 15.002 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -8.510 -8.174 13.912 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -5.457 -8.669 14.082 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.155 -8.730 12.329 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -6.242 -7.492 13.002 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -10.007 -9.990 14.701 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -9.748 -10.116 12.945 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -8.882 -11.207 14.051 1.00 0.00 H new ATOM 447 N MET A 31 -7.200 -7.015 10.777 1.00 0.00 N ATOM 448 CA MET A 31 -7.466 -5.598 10.563 1.00 0.00 C ATOM 449 C MET A 31 -8.227 -5.386 9.259 1.00 0.00 C ATOM 450 O MET A 31 -9.143 -4.567 9.189 1.00 0.00 O ATOM 451 CB MET A 31 -6.148 -4.824 10.521 1.00 0.00 C ATOM 452 CG MET A 31 -5.196 -5.380 11.583 1.00 0.00 C ATOM 453 SD MET A 31 -4.009 -4.100 12.063 1.00 0.00 S ATOM 454 CE MET A 31 -2.988 -5.132 13.144 1.00 0.00 C ATOM 0 H MET A 31 -6.292 -7.334 10.439 1.00 0.00 H new ATOM 0 HA MET A 31 -8.077 -5.232 11.388 1.00 0.00 H new ATOM 0 HB2 MET A 31 -5.696 -4.908 9.533 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.330 -3.764 10.700 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.761 -5.712 12.454 1.00 0.00 H new ATOM 0 HG3 MET A 31 -4.669 -6.251 11.194 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.177 -4.533 13.559 1.00 0.00 H new ATOM 0 HE2 MET A 31 -3.600 -5.525 13.956 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.571 -5.960 12.570 1.00 0.00 H new ATOM 464 N GLY A 32 -7.842 -6.131 8.229 1.00 0.00 N ATOM 465 CA GLY A 32 -8.496 -6.018 6.932 1.00 0.00 C ATOM 466 C GLY A 32 -7.650 -5.203 5.962 1.00 0.00 C ATOM 467 O GLY A 32 -8.048 -4.119 5.535 1.00 0.00 O ATOM 0 H GLY A 32 -7.086 -6.815 8.266 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.670 -7.012 6.521 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -9.472 -5.547 7.053 1.00 0.00 H new ATOM 471 N THR A 33 -6.481 -5.731 5.617 1.00 0.00 N ATOM 472 CA THR A 33 -5.586 -5.041 4.694 1.00 0.00 C ATOM 473 C THR A 33 -4.607 -6.025 4.059 1.00 0.00 C ATOM 474 O THR A 33 -3.773 -5.639 3.239 1.00 0.00 O ATOM 475 CB THR A 33 -4.808 -3.952 5.434 1.00 0.00 C ATOM 476 OG1 THR A 33 -4.045 -3.203 4.500 1.00 0.00 O ATOM 477 CG2 THR A 33 -3.875 -4.599 6.459 1.00 0.00 C ATOM 0 H THR A 33 -6.133 -6.627 5.959 1.00 0.00 H new ATOM 0 HA THR A 33 -6.188 -4.586 3.908 1.00 0.00 H new ATOM 0 HB THR A 33 -5.504 -3.290 5.948 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.667 -3.807 3.827 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.320 -3.823 6.987 1.00 0.00 H new ATOM 0 HG22 THR A 33 -4.463 -5.175 7.174 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.176 -5.261 5.948 1.00 0.00 H new ATOM 485 N ASN A 34 -4.715 -7.293 4.444 1.00 0.00 N ATOM 486 CA ASN A 34 -3.835 -8.326 3.909 1.00 0.00 C ATOM 487 C ASN A 34 -4.607 -9.267 2.992 1.00 0.00 C ATOM 488 O ASN A 34 -4.212 -10.414 2.786 1.00 0.00 O ATOM 489 CB ASN A 34 -3.211 -9.126 5.054 1.00 0.00 C ATOM 490 CG ASN A 34 -1.820 -9.606 4.655 1.00 0.00 C ATOM 491 OD1 ASN A 34 -1.680 -10.392 3.718 1.00 0.00 O ATOM 492 ND2 ASN A 34 -0.778 -9.180 5.315 1.00 0.00 N ATOM 0 H ASN A 34 -5.400 -7.629 5.121 1.00 0.00 H new ATOM 0 HA ASN A 34 -3.047 -7.841 3.333 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.149 -8.508 5.949 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.843 -9.979 5.299 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.156 -9.498 5.055 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.897 -8.529 6.091 1.00 0.00 H new ATOM 499 N CYS A 35 -5.712 -8.774 2.443 1.00 0.00 N ATOM 500 CA CYS A 35 -6.531 -9.582 1.548 1.00 0.00 C ATOM 501 C CYS A 35 -5.688 -10.131 0.402 1.00 0.00 C ATOM 502 O CYS A 35 -5.334 -9.400 -0.524 1.00 0.00 O ATOM 503 CB CYS A 35 -7.676 -8.742 0.981 1.00 0.00 C ATOM 504 SG CYS A 35 -9.141 -8.932 2.026 1.00 0.00 S ATOM 0 H CYS A 35 -6.059 -7.828 2.600 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.941 -10.416 2.118 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.383 -7.693 0.935 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.901 -9.055 -0.039 1.00 0.00 H new ATOM 509 N GLU A 36 -5.369 -11.422 0.474 1.00 0.00 N ATOM 510 CA GLU A 36 -4.564 -12.064 -0.562 1.00 0.00 C ATOM 511 C GLU A 36 -5.367 -13.140 -1.287 1.00 0.00 C ATOM 512 O GLU A 36 -5.631 -14.208 -0.732 1.00 0.00 O ATOM 513 CB GLU A 36 -3.319 -12.696 0.063 1.00 0.00 C ATOM 514 CG GLU A 36 -2.157 -11.704 -0.003 1.00 0.00 C ATOM 515 CD GLU A 36 -0.972 -12.238 0.792 1.00 0.00 C ATOM 516 OE1 GLU A 36 -0.907 -13.441 0.986 1.00 0.00 O ATOM 517 OE2 GLU A 36 -0.145 -11.437 1.196 1.00 0.00 O ATOM 0 H GLU A 36 -5.654 -12.040 1.234 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.268 -11.302 -1.283 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -3.518 -12.971 1.099 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -3.059 -13.613 -0.466 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.866 -11.541 -1.041 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.469 -10.739 0.396 1.00 0.00 H new ATOM 524 N CYS A 37 -5.748 -12.847 -2.530 1.00 0.00 N ATOM 525 CA CYS A 37 -6.520 -13.792 -3.332 1.00 0.00 C ATOM 526 C CYS A 37 -5.647 -14.948 -3.774 1.00 0.00 C ATOM 527 O CYS A 37 -4.762 -14.783 -4.615 1.00 0.00 O ATOM 528 CB CYS A 37 -7.105 -13.093 -4.559 1.00 0.00 C ATOM 529 SG CYS A 37 -8.835 -12.680 -4.233 1.00 0.00 S ATOM 0 H CYS A 37 -5.535 -11.967 -3.000 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.334 -14.176 -2.717 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.538 -12.189 -4.783 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.031 -13.741 -5.432 1.00 0.00 H new ATOM 534 N LYS A 38 -5.901 -16.118 -3.198 1.00 0.00 N ATOM 535 CA LYS A 38 -5.128 -17.301 -3.536 1.00 0.00 C ATOM 536 C LYS A 38 -6.043 -18.442 -3.974 1.00 0.00 C ATOM 537 O LYS A 38 -7.269 -18.306 -3.963 1.00 0.00 O ATOM 538 CB LYS A 38 -4.307 -17.748 -2.330 1.00 0.00 C ATOM 539 CG LYS A 38 -4.302 -16.649 -1.271 1.00 0.00 C ATOM 540 CD LYS A 38 -3.342 -17.036 -0.142 1.00 0.00 C ATOM 541 CE LYS A 38 -3.813 -18.332 0.525 1.00 0.00 C ATOM 542 NZ LYS A 38 -3.134 -19.498 -0.109 1.00 0.00 N ATOM 0 H LYS A 38 -6.630 -16.269 -2.501 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.463 -17.047 -4.361 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -4.725 -18.665 -1.914 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -3.286 -17.974 -2.637 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -3.996 -15.702 -1.715 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -5.307 -16.505 -0.875 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.335 -17.166 -0.538 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.293 -16.235 0.595 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -3.591 -18.305 1.592 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -4.894 -18.431 0.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.848 -20.175 -0.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -2.561 -19.171 -0.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.518 -19.962 0.588 1.00 0.00 H new ATOM 556 N PRO A 39 -5.472 -19.563 -4.359 1.00 0.00 N ATOM 557 CA PRO A 39 -6.253 -20.757 -4.808 1.00 0.00 C ATOM 558 C PRO A 39 -7.122 -21.331 -3.693 1.00 0.00 C ATOM 559 O PRO A 39 -8.349 -21.319 -3.779 1.00 0.00 O ATOM 560 CB PRO A 39 -5.178 -21.772 -5.233 1.00 0.00 C ATOM 561 CG PRO A 39 -3.922 -20.985 -5.393 1.00 0.00 C ATOM 562 CD PRO A 39 -4.024 -19.825 -4.410 1.00 0.00 C ATOM 0 HA PRO A 39 -6.946 -20.504 -5.611 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -5.058 -22.553 -4.482 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -5.452 -22.266 -6.165 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.047 -21.600 -5.182 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -3.817 -20.622 -6.415 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -3.627 -20.090 -3.430 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -3.468 -18.953 -4.755 1.00 0.00 H new