USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 142 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 CYS SG : rot -173:sc= 0.193 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -30:sc= 0.0178 USER MOD ----------------------------------------------------------------- ATOM 19 N CYS A 3 1.625 -7.575 -2.050 1.00 0.00 N ATOM 20 CA CYS A 3 0.805 -8.811 -2.157 1.00 0.00 C ATOM 21 C CYS A 3 0.153 -8.855 -3.564 1.00 0.00 C ATOM 22 O CYS A 3 0.642 -9.623 -4.400 1.00 0.00 O ATOM 23 CB CYS A 3 -0.187 -8.975 -0.986 1.00 0.00 C ATOM 24 SG CYS A 3 -0.969 -10.602 -1.079 1.00 0.00 S ATOM 0 HA CYS A 3 1.448 -9.686 -2.061 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.335 -8.865 -0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.945 -8.193 -1.026 1.00 0.00 H new ATOM 29 N GLY A 4 -0.901 -8.052 -3.847 1.00 0.00 N ATOM 30 CA GLY A 4 -1.447 -7.932 -5.229 1.00 0.00 C ATOM 31 C GLY A 4 -2.891 -8.466 -5.464 1.00 0.00 C ATOM 32 O GLY A 4 -3.575 -8.789 -4.493 1.00 0.00 O ATOM 0 H GLY A 4 -1.386 -7.485 -3.152 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.424 -6.880 -5.513 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.776 -8.460 -5.906 1.00 0.00 H new ATOM 36 N PRO A 5 -3.399 -8.565 -6.731 1.00 0.00 N ATOM 37 CA PRO A 5 -4.833 -8.858 -7.023 1.00 0.00 C ATOM 38 C PRO A 5 -5.272 -10.360 -6.973 1.00 0.00 C ATOM 39 O PRO A 5 -5.752 -10.931 -7.958 1.00 0.00 O ATOM 40 CB PRO A 5 -5.013 -8.198 -8.409 1.00 0.00 C ATOM 41 CG PRO A 5 -3.644 -8.312 -9.077 1.00 0.00 C ATOM 42 CD PRO A 5 -2.666 -8.107 -7.922 1.00 0.00 C ATOM 0 HA PRO A 5 -5.489 -8.467 -6.245 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.781 -8.706 -8.992 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.321 -7.157 -8.314 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.508 -9.284 -9.550 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.512 -7.558 -9.853 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.751 -8.681 -8.070 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.374 -7.061 -7.830 1.00 0.00 H new ATOM 50 N TYR A 6 -5.171 -10.966 -5.779 1.00 0.00 N ATOM 51 CA TYR A 6 -5.859 -12.239 -5.434 1.00 0.00 C ATOM 52 C TYR A 6 -6.379 -11.993 -3.979 1.00 0.00 C ATOM 53 O TYR A 6 -5.678 -12.387 -3.040 1.00 0.00 O ATOM 54 CB TYR A 6 -4.909 -13.467 -5.571 1.00 0.00 C ATOM 55 CG TYR A 6 -4.474 -13.815 -7.008 1.00 0.00 C ATOM 56 CD1 TYR A 6 -5.335 -14.516 -7.859 1.00 0.00 C ATOM 57 CD2 TYR A 6 -3.232 -13.387 -7.491 1.00 0.00 C ATOM 58 CE1 TYR A 6 -4.962 -14.780 -9.175 1.00 0.00 C ATOM 59 CE2 TYR A 6 -2.860 -13.650 -8.808 1.00 0.00 C ATOM 60 CZ TYR A 6 -3.724 -14.348 -9.649 1.00 0.00 C ATOM 61 OH TYR A 6 -3.359 -14.605 -10.946 1.00 0.00 O ATOM 0 H TYR A 6 -4.608 -10.591 -5.015 1.00 0.00 H new ATOM 0 HA TYR A 6 -6.678 -12.488 -6.109 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -4.016 -13.281 -4.975 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -5.404 -14.337 -5.140 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.294 -14.854 -7.494 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.558 -12.850 -6.840 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.632 -15.319 -9.828 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.902 -13.313 -9.177 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.467 -14.235 -11.114 1.00 0.00 H new ATOM 86 N ASN A 8 -7.883 -11.857 -0.118 1.00 0.00 N ATOM 87 CA ASN A 8 -8.378 -12.609 1.060 1.00 0.00 C ATOM 88 C ASN A 8 -8.382 -11.596 2.245 1.00 0.00 C ATOM 89 O ASN A 8 -9.440 -11.031 2.538 1.00 0.00 O ATOM 90 CB ASN A 8 -7.562 -13.923 1.254 1.00 0.00 C ATOM 91 CG ASN A 8 -8.076 -14.841 2.381 1.00 0.00 C ATOM 92 OD1 ASN A 8 -7.622 -14.766 3.522 1.00 0.00 O ATOM 93 ND2 ASN A 8 -9.027 -15.715 2.089 1.00 0.00 N ATOM 0 HA ASN A 8 -9.396 -12.983 0.953 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.570 -14.481 0.318 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.524 -13.663 1.461 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.390 -16.334 2.813 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.396 -15.769 1.140 1.00 0.00 H new ATOM 100 N ALA A 9 -7.229 -11.362 2.910 1.00 0.00 N ATOM 101 CA ALA A 9 -7.096 -10.351 3.991 1.00 0.00 C ATOM 102 C ALA A 9 -6.664 -8.968 3.413 1.00 0.00 C ATOM 103 O ALA A 9 -7.530 -8.216 2.955 1.00 0.00 O ATOM 104 CB ALA A 9 -6.204 -10.959 5.097 1.00 0.00 C ATOM 0 H ALA A 9 -6.364 -11.866 2.715 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.048 -10.118 4.467 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.087 -10.239 5.907 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.670 -11.866 5.482 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.225 -11.201 4.683 1.00 0.00 H new ATOM 110 N ALA A 10 -5.355 -8.644 3.413 1.00 0.00 N ATOM 111 CA ALA A 10 -4.817 -7.388 2.812 1.00 0.00 C ATOM 112 C ALA A 10 -4.400 -7.435 1.312 1.00 0.00 C ATOM 113 O ALA A 10 -3.854 -6.436 0.828 1.00 0.00 O ATOM 114 CB ALA A 10 -3.539 -7.035 3.608 1.00 0.00 C ATOM 0 H ALA A 10 -4.636 -9.238 3.826 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.636 -6.670 2.863 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.102 -6.120 3.208 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.793 -6.887 4.658 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.819 -7.849 3.520 1.00 0.00 H new ATOM 120 N CYS A 11 -4.647 -8.533 0.566 1.00 0.00 N ATOM 121 CA CYS A 11 -4.056 -8.721 -0.780 1.00 0.00 C ATOM 122 C CYS A 11 -4.749 -7.854 -1.870 1.00 0.00 C ATOM 123 O CYS A 11 -5.843 -8.160 -2.353 1.00 0.00 O ATOM 124 CB CYS A 11 -4.028 -10.222 -1.124 1.00 0.00 C ATOM 125 SG CYS A 11 -2.627 -10.552 -2.204 1.00 0.00 S ATOM 0 H CYS A 11 -5.248 -9.300 0.869 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.028 -8.360 -0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.949 -10.815 -0.213 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.957 -10.513 -1.614 1.00 0.00 H new ATOM 130 N HIS A 12 -4.081 -6.733 -2.194 1.00 0.00 N ATOM 131 CA HIS A 12 -4.613 -5.664 -3.080 1.00 0.00 C ATOM 132 C HIS A 12 -3.432 -4.954 -3.831 1.00 0.00 C ATOM 133 O HIS A 12 -2.334 -4.873 -3.263 1.00 0.00 O ATOM 134 CB HIS A 12 -5.376 -4.607 -2.224 1.00 0.00 C ATOM 135 CG HIS A 12 -6.767 -5.027 -1.739 1.00 0.00 C ATOM 136 ND1 HIS A 12 -7.876 -5.174 -2.561 1.00 0.00 N ATOM 137 CD2 HIS A 12 -7.110 -5.338 -0.409 1.00 0.00 C ATOM 138 CE1 HIS A 12 -8.805 -5.581 -1.641 1.00 0.00 C ATOM 139 NE2 HIS A 12 -8.442 -5.707 -0.326 1.00 0.00 N ATOM 0 H HIS A 12 -3.143 -6.534 -1.847 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.290 -6.113 -3.807 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.766 -4.362 -1.354 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.476 -3.694 -2.811 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.430 -5.295 0.429 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.816 -5.801 -1.950 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.995 -5.991 0.483 1.00 0.00 H new ATOM 163 N CYS A 14 -2.987 -1.418 -4.355 1.00 0.00 N ATOM 164 CA CYS A 14 -2.695 -0.341 -3.372 1.00 0.00 C ATOM 165 C CYS A 14 -2.931 -0.745 -1.878 1.00 0.00 C ATOM 166 O CYS A 14 -3.195 0.120 -1.036 1.00 0.00 O ATOM 167 CB CYS A 14 -3.517 0.867 -3.882 1.00 0.00 C ATOM 168 SG CYS A 14 -3.645 2.264 -2.778 1.00 0.00 S ATOM 0 HA CYS A 14 -1.634 -0.097 -3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.075 1.210 -4.817 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.524 0.521 -4.113 1.00 0.00 H new ATOM 173 N GLY A 15 -2.756 -2.038 -1.522 1.00 0.00 N ATOM 174 CA GLY A 15 -2.706 -2.482 -0.109 1.00 0.00 C ATOM 175 C GLY A 15 -1.320 -2.322 0.606 1.00 0.00 C ATOM 176 O GLY A 15 -1.241 -2.536 1.818 1.00 0.00 O ATOM 0 H GLY A 15 -2.647 -2.795 -2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.452 -1.922 0.455 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.997 -3.532 -0.067 1.00 0.00 H new ATOM 180 N CYS A 16 -0.254 -1.939 -0.136 1.00 0.00 N ATOM 181 CA CYS A 16 1.142 -1.830 0.334 1.00 0.00 C ATOM 182 C CYS A 16 1.423 -0.830 1.489 1.00 0.00 C ATOM 183 O CYS A 16 0.676 0.121 1.731 1.00 0.00 O ATOM 184 CB CYS A 16 1.944 -1.423 -0.934 1.00 0.00 C ATOM 185 SG CYS A 16 1.496 -2.500 -2.310 1.00 0.00 S ATOM 0 H CYS A 16 -0.351 -1.688 -1.120 1.00 0.00 H new ATOM 0 HA CYS A 16 1.426 -2.783 0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.735 -0.384 -1.190 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.014 -1.494 -0.738 1.00 0.00 H new ATOM 0 HG CYS A 16 2.277 -2.260 -3.321 1.00 0.00 H new ATOM 190 N LYS A 17 2.548 -1.083 2.174 1.00 0.00 N ATOM 191 CA LYS A 17 3.136 -0.144 3.165 1.00 0.00 C ATOM 192 C LYS A 17 4.061 0.920 2.533 1.00 0.00 C ATOM 193 O LYS A 17 3.933 2.115 2.805 1.00 0.00 O ATOM 194 CB LYS A 17 3.958 -0.948 4.176 1.00 0.00 C ATOM 195 CG LYS A 17 3.067 -1.839 5.060 1.00 0.00 C ATOM 196 CD LYS A 17 3.821 -2.718 6.083 1.00 0.00 C ATOM 197 CE LYS A 17 4.431 -1.954 7.278 1.00 0.00 C ATOM 198 NZ LYS A 17 5.093 -2.871 8.224 1.00 0.00 N ATOM 0 H LYS A 17 3.083 -1.944 2.062 1.00 0.00 H new ATOM 0 HA LYS A 17 2.304 0.383 3.632 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.680 -1.569 3.645 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.528 -0.265 4.806 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.366 -1.202 5.600 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.476 -2.488 4.414 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.134 -3.473 6.466 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.620 -3.248 5.564 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.152 -1.222 6.914 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.648 -1.399 7.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.492 -2.326 9.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.399 -3.553 8.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.856 -3.382 7.736 1.00 0.00 H new ATOM 212 N VAL A 18 4.997 0.435 1.710 1.00 0.00 N ATOM 213 CA VAL A 18 5.860 1.265 0.832 1.00 0.00 C ATOM 214 C VAL A 18 5.935 0.554 -0.557 1.00 0.00 C ATOM 215 O VAL A 18 6.284 -0.630 -0.648 1.00 0.00 O ATOM 216 CB VAL A 18 7.244 1.544 1.514 1.00 0.00 C ATOM 217 CG1 VAL A 18 8.131 0.305 1.794 1.00 0.00 C ATOM 218 CG2 VAL A 18 8.057 2.614 0.757 1.00 0.00 C ATOM 0 H VAL A 18 5.187 -0.564 1.627 1.00 0.00 H new ATOM 0 HA VAL A 18 5.444 2.259 0.669 1.00 0.00 H new ATOM 0 HB VAL A 18 6.958 1.919 2.497 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.061 0.622 2.266 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.602 -0.379 2.458 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.356 -0.201 0.855 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.008 2.775 1.265 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.243 2.276 -0.263 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.496 3.548 0.733 1.00 0.00 H new ATOM 228 N GLY A 19 5.620 1.300 -1.631 1.00 0.00 N ATOM 229 CA GLY A 19 5.722 0.795 -3.022 1.00 0.00 C ATOM 230 C GLY A 19 4.357 0.421 -3.629 1.00 0.00 C ATOM 231 O GLY A 19 3.972 -0.751 -3.613 1.00 0.00 O ATOM 0 H GLY A 19 5.290 2.263 -1.566 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.194 1.555 -3.645 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.372 -0.080 -3.038 1.00 0.00 H new ATOM 235 N ARG A 20 3.657 1.430 -4.165 1.00 0.00 N ATOM 236 CA ARG A 20 2.281 1.284 -4.706 1.00 0.00 C ATOM 237 C ARG A 20 2.179 1.557 -6.240 1.00 0.00 C ATOM 238 O ARG A 20 3.097 2.147 -6.824 1.00 0.00 O ATOM 239 CB ARG A 20 1.391 2.382 -4.100 1.00 0.00 C ATOM 240 CG ARG A 20 0.897 2.255 -2.656 1.00 0.00 C ATOM 241 CD ARG A 20 1.966 2.488 -1.576 1.00 0.00 C ATOM 242 NE ARG A 20 1.314 2.545 -0.248 1.00 0.00 N ATOM 243 CZ ARG A 20 1.681 3.361 0.759 1.00 0.00 C ATOM 244 NH1 ARG A 20 2.761 4.139 0.733 1.00 0.00 N ATOM 245 NH2 ARG A 20 0.922 3.392 1.840 1.00 0.00 N ATOM 0 H ARG A 20 4.023 2.379 -4.240 1.00 0.00 H new ATOM 0 HA ARG A 20 1.988 0.260 -4.473 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.939 3.321 -4.174 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.511 2.475 -4.737 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.087 2.967 -2.502 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.476 1.259 -2.519 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.703 1.685 -1.598 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.501 3.417 -1.772 1.00 0.00 H new ATOM 0 HE ARG A 20 0.526 1.918 -0.083 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.369 4.140 -0.086 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.980 4.734 1.532 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.087 2.809 1.894 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.171 3.999 2.621 1.00 0.00 H new ATOM 289 N TYR A 23 -1.446 5.533 -9.395 1.00 0.00 N ATOM 290 CA TYR A 23 -2.447 6.311 -8.609 1.00 0.00 C ATOM 291 C TYR A 23 -2.161 6.403 -7.073 1.00 0.00 C ATOM 292 O TYR A 23 -2.421 7.450 -6.472 1.00 0.00 O ATOM 293 CB TYR A 23 -3.880 5.770 -8.920 1.00 0.00 C ATOM 294 CG TYR A 23 -4.221 4.304 -8.553 1.00 0.00 C ATOM 295 CD1 TYR A 23 -3.945 3.266 -9.452 1.00 0.00 C ATOM 296 CD2 TYR A 23 -4.792 3.997 -7.312 1.00 0.00 C ATOM 297 CE1 TYR A 23 -4.212 1.943 -9.104 1.00 0.00 C ATOM 298 CE2 TYR A 23 -5.053 2.673 -6.965 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.757 1.646 -7.857 1.00 0.00 C ATOM 300 OH TYR A 23 -4.988 0.340 -7.502 1.00 0.00 O ATOM 0 HA TYR A 23 -2.366 7.348 -8.936 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.594 6.413 -8.406 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.054 5.891 -9.989 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.523 3.492 -10.420 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.031 4.791 -6.620 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.996 1.147 -9.802 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.486 2.443 -6.003 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.370 0.309 -6.600 1.00 0.00 H new ATOM 310 N CYS A 24 -1.691 5.308 -6.445 1.00 0.00 N ATOM 311 CA CYS A 24 -1.416 5.242 -4.978 1.00 0.00 C ATOM 312 C CYS A 24 0.022 5.623 -4.502 1.00 0.00 C ATOM 313 O CYS A 24 0.247 5.744 -3.294 1.00 0.00 O ATOM 314 CB CYS A 24 -1.811 3.817 -4.541 1.00 0.00 C ATOM 315 SG CYS A 24 -3.532 3.797 -4.034 1.00 0.00 S ATOM 0 H CYS A 24 -1.487 4.436 -6.934 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.005 6.022 -4.495 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.655 3.118 -5.363 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.175 3.489 -3.719 1.00 0.00 H new ATOM 320 N ASP A 25 0.965 5.824 -5.434 1.00 0.00 N ATOM 321 CA ASP A 25 2.351 6.289 -5.165 1.00 0.00 C ATOM 322 C ASP A 25 2.774 7.447 -6.118 1.00 0.00 C ATOM 323 O ASP A 25 3.450 8.371 -5.651 1.00 0.00 O ATOM 324 CB ASP A 25 3.319 5.079 -5.238 1.00 0.00 C ATOM 325 CG ASP A 25 4.714 5.319 -4.647 1.00 0.00 C ATOM 326 OD1 ASP A 25 5.682 5.672 -5.319 1.00 0.00 O ATOM 327 OD2 ASP A 25 4.752 5.094 -3.293 1.00 0.00 O ATOM 0 H ASP A 25 0.789 5.666 -6.426 1.00 0.00 H new ATOM 0 HA ASP A 25 2.395 6.708 -4.160 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.862 4.237 -4.718 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.430 4.786 -6.282 1.00 0.00 H new ATOM 333 N ARG A 26 2.388 7.424 -7.416 1.00 0.00 N ATOM 334 CA ARG A 26 2.566 8.590 -8.318 1.00 0.00 C ATOM 335 C ARG A 26 1.589 9.750 -7.913 1.00 0.00 C ATOM 336 O ARG A 26 0.399 9.446 -7.771 1.00 0.00 O ATOM 337 CB ARG A 26 2.293 8.116 -9.752 1.00 0.00 C ATOM 338 CG ARG A 26 2.834 9.086 -10.815 1.00 0.00 C ATOM 339 CD ARG A 26 4.369 9.213 -10.789 1.00 0.00 C ATOM 340 NE ARG A 26 4.843 10.188 -11.802 1.00 0.00 N ATOM 341 CZ ARG A 26 6.131 10.543 -11.973 1.00 0.00 C ATOM 342 NH1 ARG A 26 7.141 10.057 -11.252 1.00 0.00 N ATOM 343 NH2 ARG A 26 6.412 11.427 -12.913 1.00 0.00 N ATOM 0 H ARG A 26 1.953 6.616 -7.861 1.00 0.00 H new ATOM 0 HA ARG A 26 3.580 8.982 -8.242 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.746 7.135 -9.898 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.219 7.995 -9.891 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.520 8.747 -11.802 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.391 10.070 -10.660 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.694 9.528 -9.797 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.821 8.239 -10.978 1.00 0.00 H new ATOM 0 HE ARG A 26 4.146 10.619 -12.410 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.960 9.372 -10.518 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.095 10.370 -11.434 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.664 11.820 -13.484 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.378 11.717 -13.068 1.00 0.00 H new ATOM 372 N SER A 28 -1.304 11.851 -7.090 1.00 0.00 N ATOM 373 CA SER A 28 -2.702 11.943 -7.581 1.00 0.00 C ATOM 374 C SER A 28 -3.399 13.288 -7.214 1.00 0.00 C ATOM 375 O SER A 28 -3.777 14.027 -8.130 1.00 0.00 O ATOM 376 CB SER A 28 -3.506 10.692 -7.141 1.00 0.00 C ATOM 377 OG SER A 28 -3.556 10.529 -5.725 1.00 0.00 O ATOM 0 HA SER A 28 -2.671 11.950 -8.671 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.522 10.766 -7.528 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.058 9.804 -7.587 1.00 0.00 H new ATOM 0 HG SER A 28 -2.743 10.900 -5.324 1.00 0.00 H new ATOM 383 N GLY A 29 -3.567 13.608 -5.916 1.00 0.00 N ATOM 384 CA GLY A 29 -4.221 14.861 -5.487 1.00 0.00 C ATOM 385 C GLY A 29 -4.284 14.946 -3.955 1.00 0.00 C ATOM 386 O GLY A 29 -3.310 15.365 -3.321 1.00 0.00 O ATOM 0 H GLY A 29 -3.259 13.016 -5.145 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.672 15.716 -5.881 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.228 14.911 -5.900 1.00 0.00 H new ATOM 390 N GLY A 30 -5.431 14.555 -3.377 1.00 0.00 N ATOM 391 CA GLY A 30 -5.624 14.588 -1.912 1.00 0.00 C ATOM 392 C GLY A 30 -7.016 14.064 -1.529 1.00 0.00 C ATOM 393 O GLY A 30 -7.246 12.857 -1.453 1.00 0.00 O ATOM 0 H GLY A 30 -6.239 14.213 -3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -4.858 13.984 -1.427 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.503 15.608 -1.548 1.00 0.00 H new