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=-0.086) USER MOD Single : A 16 CYS SG : rot 178:sc= 0.293 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 -61:sc= 0.358 USER MOD ----------------------------------------------------------------- ATOM 19 N CYS A 3 1.929 -7.802 -2.358 1.00 0.00 N ATOM 20 CA CYS A 3 1.145 -8.890 -2.995 1.00 0.00 C ATOM 21 C CYS A 3 0.672 -8.409 -4.396 1.00 0.00 C ATOM 22 O CYS A 3 1.254 -8.855 -5.392 1.00 0.00 O ATOM 23 CB CYS A 3 0.006 -9.434 -2.109 1.00 0.00 C ATOM 24 SG CYS A 3 -0.717 -10.871 -2.922 1.00 0.00 S ATOM 0 HA CYS A 3 1.792 -9.757 -3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.389 -9.708 -1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.752 -8.666 -1.953 1.00 0.00 H new ATOM 29 N GLY A 4 -0.347 -7.519 -4.484 1.00 0.00 N ATOM 30 CA GLY A 4 -0.805 -6.964 -5.787 1.00 0.00 C ATOM 31 C GLY A 4 -2.256 -7.340 -6.203 1.00 0.00 C ATOM 32 O GLY A 4 -2.992 -7.895 -5.383 1.00 0.00 O ATOM 0 H GLY A 4 -0.865 -7.171 -3.677 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.727 -5.878 -5.747 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.123 -7.303 -6.566 1.00 0.00 H new ATOM 36 N PRO A 5 -2.719 -7.055 -7.457 1.00 0.00 N ATOM 37 CA PRO A 5 -4.127 -7.271 -7.884 1.00 0.00 C ATOM 38 C PRO A 5 -4.465 -8.758 -8.213 1.00 0.00 C ATOM 39 O PRO A 5 -4.388 -9.210 -9.361 1.00 0.00 O ATOM 40 CB PRO A 5 -4.270 -6.296 -9.070 1.00 0.00 C ATOM 41 CG PRO A 5 -2.865 -6.178 -9.658 1.00 0.00 C ATOM 42 CD PRO A 5 -1.945 -6.284 -8.442 1.00 0.00 C ATOM 0 HA PRO A 5 -4.852 -7.071 -7.095 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.976 -6.675 -9.809 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.643 -5.326 -8.741 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.666 -6.971 -10.379 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.729 -5.231 -10.180 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.011 -6.787 -8.694 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.682 -5.299 -8.057 1.00 0.00 H new ATOM 50 N TYR A 6 -4.826 -9.497 -7.152 1.00 0.00 N ATOM 51 CA TYR A 6 -5.132 -10.956 -7.209 1.00 0.00 C ATOM 52 C TYR A 6 -6.300 -11.279 -6.206 1.00 0.00 C ATOM 53 O TYR A 6 -6.408 -10.589 -5.184 1.00 0.00 O ATOM 54 CB TYR A 6 -3.879 -11.813 -6.850 1.00 0.00 C ATOM 55 CG TYR A 6 -2.646 -11.654 -7.762 1.00 0.00 C ATOM 56 CD1 TYR A 6 -2.598 -12.290 -9.007 1.00 0.00 C ATOM 57 CD2 TYR A 6 -1.580 -10.836 -7.370 1.00 0.00 C ATOM 58 CE1 TYR A 6 -1.504 -12.105 -9.850 1.00 0.00 C ATOM 59 CE2 TYR A 6 -0.489 -10.646 -8.215 1.00 0.00 C ATOM 60 CZ TYR A 6 -0.451 -11.282 -9.454 1.00 0.00 C ATOM 61 OH TYR A 6 0.624 -11.096 -10.288 1.00 0.00 O ATOM 0 H TYR A 6 -4.918 -9.104 -6.215 1.00 0.00 H new ATOM 0 HA TYR A 6 -5.431 -11.207 -8.227 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -3.581 -11.570 -5.830 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -4.172 -12.863 -6.854 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.413 -12.928 -9.316 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.603 -10.349 -6.406 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.472 -12.599 -10.810 1.00 0.00 H new ATOM 0 HE2 TYR A 6 0.326 -10.007 -7.910 1.00 0.00 H new ATOM 0 HH TYR A 6 1.269 -10.493 -9.861 1.00 0.00 H new ATOM 86 N ASN A 8 -7.521 -12.563 -3.164 1.00 0.00 N ATOM 87 CA ASN A 8 -7.246 -13.049 -1.786 1.00 0.00 C ATOM 88 C ASN A 8 -7.483 -11.848 -0.809 1.00 0.00 C ATOM 89 O ASN A 8 -7.458 -10.670 -1.198 1.00 0.00 O ATOM 90 CB ASN A 8 -5.801 -13.615 -1.612 1.00 0.00 C ATOM 91 CG ASN A 8 -5.494 -14.963 -2.292 1.00 0.00 C ATOM 92 OD1 ASN A 8 -4.934 -15.014 -3.386 1.00 0.00 O ATOM 93 ND2 ASN A 8 -5.850 -16.074 -1.663 1.00 0.00 N ATOM 0 HA ASN A 8 -7.916 -13.881 -1.568 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -5.098 -12.874 -1.994 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.604 -13.721 -0.545 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.660 -16.983 -2.086 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.314 -16.020 -0.756 1.00 0.00 H new ATOM 100 N ALA A 9 -7.689 -12.147 0.491 1.00 0.00 N ATOM 101 CA ALA A 9 -7.991 -11.119 1.529 1.00 0.00 C ATOM 102 C ALA A 9 -6.946 -9.978 1.716 1.00 0.00 C ATOM 103 O ALA A 9 -7.325 -8.806 1.641 1.00 0.00 O ATOM 104 CB ALA A 9 -8.294 -11.847 2.849 1.00 0.00 C ATOM 0 H ALA A 9 -7.653 -13.099 0.856 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.858 -10.567 1.166 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.518 -11.115 3.625 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.152 -12.506 2.713 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.427 -12.437 3.146 1.00 0.00 H new ATOM 110 N ALA A 10 -5.655 -10.306 1.918 1.00 0.00 N ATOM 111 CA ALA A 10 -4.557 -9.296 1.880 1.00 0.00 C ATOM 112 C ALA A 10 -4.185 -8.721 0.484 1.00 0.00 C ATOM 113 O ALA A 10 -3.730 -7.575 0.408 1.00 0.00 O ATOM 114 CB ALA A 10 -3.265 -9.895 2.467 1.00 0.00 C ATOM 0 H ALA A 10 -5.338 -11.257 2.109 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.963 -8.470 2.463 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.471 -9.149 2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.439 -10.194 3.501 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.969 -10.766 1.882 1.00 0.00 H new ATOM 120 N CYS A 11 -4.344 -9.520 -0.589 1.00 0.00 N ATOM 121 CA CYS A 11 -3.815 -9.194 -1.928 1.00 0.00 C ATOM 122 C CYS A 11 -4.619 -8.077 -2.644 1.00 0.00 C ATOM 123 O CYS A 11 -5.738 -8.282 -3.127 1.00 0.00 O ATOM 124 CB CYS A 11 -3.727 -10.489 -2.758 1.00 0.00 C ATOM 125 SG CYS A 11 -2.366 -10.339 -3.914 1.00 0.00 S ATOM 0 H CYS A 11 -4.842 -10.409 -0.552 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.814 -8.777 -1.814 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.574 -11.347 -2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.661 -10.659 -3.294 1.00 0.00 H new ATOM 130 N HIS A 12 -4.006 -6.881 -2.658 1.00 0.00 N ATOM 131 CA HIS A 12 -4.602 -5.642 -3.218 1.00 0.00 C ATOM 132 C HIS A 12 -3.476 -4.795 -3.904 1.00 0.00 C ATOM 133 O HIS A 12 -2.344 -4.786 -3.401 1.00 0.00 O ATOM 134 CB HIS A 12 -5.277 -4.804 -2.092 1.00 0.00 C ATOM 135 CG HIS A 12 -6.575 -5.385 -1.522 1.00 0.00 C ATOM 136 ND1 HIS A 12 -7.787 -5.409 -2.199 1.00 0.00 N ATOM 137 CD2 HIS A 12 -6.720 -5.986 -0.256 1.00 0.00 C ATOM 138 CE1 HIS A 12 -8.569 -6.044 -1.270 1.00 0.00 C ATOM 139 NE2 HIS A 12 -8.020 -6.426 -0.076 1.00 0.00 N ATOM 0 H HIS A 12 -3.070 -6.739 -2.277 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.362 -5.912 -3.951 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.564 -4.684 -1.276 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.486 -3.808 -2.481 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.928 -6.089 0.471 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.610 -6.241 -1.478 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.447 -6.900 0.720 1.00 0.00 H new ATOM 163 N CYS A 14 -3.189 -1.188 -4.098 1.00 0.00 N ATOM 164 CA CYS A 14 -2.932 -0.216 -3.003 1.00 0.00 C ATOM 165 C CYS A 14 -2.847 -0.822 -1.558 1.00 0.00 C ATOM 166 O CYS A 14 -2.837 -0.051 -0.593 1.00 0.00 O ATOM 167 CB CYS A 14 -4.082 0.812 -3.147 1.00 0.00 C ATOM 168 SG CYS A 14 -3.948 2.224 -2.033 1.00 0.00 S ATOM 0 HA CYS A 14 -1.938 0.219 -3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.105 1.174 -4.175 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.031 0.308 -2.965 1.00 0.00 H new ATOM 173 N GLY A 15 -2.725 -2.162 -1.382 1.00 0.00 N ATOM 174 CA GLY A 15 -2.505 -2.785 -0.053 1.00 0.00 C ATOM 175 C GLY A 15 -1.126 -2.591 0.636 1.00 0.00 C ATOM 176 O GLY A 15 -1.052 -2.735 1.859 1.00 0.00 O ATOM 0 H GLY A 15 -2.776 -2.834 -2.148 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.270 -2.403 0.623 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.676 -3.856 -0.156 1.00 0.00 H new ATOM 180 N CYS A 16 -0.058 -2.274 -0.125 1.00 0.00 N ATOM 181 CA CYS A 16 1.327 -2.127 0.393 1.00 0.00 C ATOM 182 C CYS A 16 1.545 -1.036 1.486 1.00 0.00 C ATOM 183 O CYS A 16 0.690 -0.179 1.731 1.00 0.00 O ATOM 184 CB CYS A 16 2.209 -1.842 -0.850 1.00 0.00 C ATOM 185 SG CYS A 16 1.821 -3.031 -2.147 1.00 0.00 S ATOM 0 H CYS A 16 -0.129 -2.110 -1.129 1.00 0.00 H new ATOM 0 HA CYS A 16 1.589 -3.045 0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.035 -0.827 -1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.264 -1.909 -0.584 1.00 0.00 H new ATOM 0 HG CYS A 16 2.536 -2.771 -3.202 1.00 0.00 H new ATOM 190 N LYS A 17 2.725 -1.088 2.128 1.00 0.00 N ATOM 191 CA LYS A 17 3.200 -0.019 3.037 1.00 0.00 C ATOM 192 C LYS A 17 3.718 1.210 2.272 1.00 0.00 C ATOM 193 O LYS A 17 3.097 2.276 2.271 1.00 0.00 O ATOM 194 CB LYS A 17 4.311 -0.624 3.899 1.00 0.00 C ATOM 195 CG LYS A 17 4.684 0.296 5.073 1.00 0.00 C ATOM 196 CD LYS A 17 5.754 -0.314 6.002 1.00 0.00 C ATOM 197 CE LYS A 17 6.095 0.584 7.208 1.00 0.00 C ATOM 198 NZ LYS A 17 7.121 -0.032 8.068 1.00 0.00 N ATOM 0 H LYS A 17 3.377 -1.867 2.035 1.00 0.00 H new ATOM 0 HA LYS A 17 2.371 0.336 3.649 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.988 -1.591 4.283 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.192 -0.804 3.283 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.050 1.245 4.681 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.788 0.515 5.654 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.403 -1.280 6.364 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.661 -0.500 5.427 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.449 1.552 6.853 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.193 0.769 7.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.327 0.598 8.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.772 -0.944 8.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.989 -0.186 7.517 1.00 0.00 H new ATOM 212 N VAL A 18 4.874 1.001 1.639 1.00 0.00 N ATOM 213 CA VAL A 18 5.530 1.998 0.753 1.00 0.00 C ATOM 214 C VAL A 18 6.042 1.234 -0.509 1.00 0.00 C ATOM 215 O VAL A 18 7.206 0.826 -0.583 1.00 0.00 O ATOM 216 CB VAL A 18 6.641 2.828 1.494 1.00 0.00 C ATOM 217 CG1 VAL A 18 6.042 3.936 2.389 1.00 0.00 C ATOM 218 CG2 VAL A 18 7.685 2.022 2.310 1.00 0.00 C ATOM 0 H VAL A 18 5.397 0.129 1.720 1.00 0.00 H new ATOM 0 HA VAL A 18 4.815 2.760 0.441 1.00 0.00 H new ATOM 0 HB VAL A 18 7.194 3.262 0.661 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.847 4.482 2.880 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.459 4.623 1.776 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.397 3.485 3.143 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.395 2.709 2.772 1.00 0.00 H new ATOM 0 HG22 VAL A 18 7.177 1.449 3.086 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.218 1.341 1.647 1.00 0.00 H new ATOM 228 N GLY A 19 5.153 1.045 -1.502 1.00 0.00 N ATOM 229 CA GLY A 19 5.519 0.397 -2.782 1.00 0.00 C ATOM 230 C GLY A 19 4.295 -0.063 -3.594 1.00 0.00 C ATOM 231 O GLY A 19 4.031 -1.267 -3.675 1.00 0.00 O ATOM 0 H GLY A 19 4.175 1.331 -1.445 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.105 1.094 -3.381 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.157 -0.463 -2.578 1.00 0.00 H new ATOM 235 N ARG A 20 3.588 0.895 -4.209 1.00 0.00 N ATOM 236 CA ARG A 20 2.372 0.625 -5.016 1.00 0.00 C ATOM 237 C ARG A 20 2.388 1.302 -6.412 1.00 0.00 C ATOM 238 O ARG A 20 3.295 2.079 -6.736 1.00 0.00 O ATOM 239 CB ARG A 20 1.137 1.320 -4.428 1.00 0.00 C ATOM 240 CG ARG A 20 0.657 1.016 -3.005 1.00 0.00 C ATOM 241 CD ARG A 20 1.345 1.878 -1.927 1.00 0.00 C ATOM 242 NE ARG A 20 0.545 1.884 -0.682 1.00 0.00 N ATOM 243 CZ ARG A 20 0.555 2.875 0.232 1.00 0.00 C ATOM 244 NH1 ARG A 20 1.377 3.921 0.189 1.00 0.00 N ATOM 245 NH2 ARG A 20 -0.303 2.805 1.233 1.00 0.00 N ATOM 0 H ARG A 20 3.837 1.883 -4.166 1.00 0.00 H new ATOM 0 HA ARG A 20 2.347 -0.464 -5.044 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.321 2.393 -4.479 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.303 1.107 -5.097 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.420 1.173 -2.952 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.837 -0.037 -2.786 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.343 1.489 -1.724 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.469 2.898 -2.292 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.057 1.081 -0.502 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.053 4.007 -0.570 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.331 4.636 0.915 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.948 2.017 1.298 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.321 3.539 1.941 1.00 0.00 H new ATOM 289 N TYR A 23 -1.311 5.926 -8.390 1.00 0.00 N ATOM 290 CA TYR A 23 -2.393 6.552 -7.577 1.00 0.00 C ATOM 291 C TYR A 23 -2.267 6.404 -6.029 1.00 0.00 C ATOM 292 O TYR A 23 -2.666 7.315 -5.299 1.00 0.00 O ATOM 293 CB TYR A 23 -3.780 6.071 -8.110 1.00 0.00 C ATOM 294 CG TYR A 23 -4.104 4.559 -8.026 1.00 0.00 C ATOM 295 CD1 TYR A 23 -3.707 3.694 -9.054 1.00 0.00 C ATOM 296 CD2 TYR A 23 -4.741 4.030 -6.897 1.00 0.00 C ATOM 297 CE1 TYR A 23 -3.919 2.323 -8.942 1.00 0.00 C ATOM 298 CE2 TYR A 23 -4.948 2.658 -6.784 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.533 1.804 -7.804 1.00 0.00 C ATOM 300 OH TYR A 23 -4.716 0.450 -7.681 1.00 0.00 O ATOM 0 HA TYR A 23 -2.286 7.628 -7.715 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.554 6.610 -7.563 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.860 6.373 -9.154 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.234 4.093 -9.939 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.074 4.690 -6.109 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.608 1.662 -9.737 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.430 2.255 -5.906 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.157 0.256 -6.828 1.00 0.00 H new ATOM 310 N CYS A 24 -1.777 5.249 -5.553 1.00 0.00 N ATOM 311 CA CYS A 24 -1.618 4.952 -4.103 1.00 0.00 C ATOM 312 C CYS A 24 -0.246 5.327 -3.473 1.00 0.00 C ATOM 313 O CYS A 24 -0.166 5.568 -2.266 1.00 0.00 O ATOM 314 CB CYS A 24 -1.926 3.455 -3.943 1.00 0.00 C ATOM 315 SG CYS A 24 -2.121 2.985 -2.220 1.00 0.00 S ATOM 0 H CYS A 24 -1.476 4.485 -6.158 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.305 5.590 -3.547 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.837 3.212 -4.490 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.121 2.870 -4.389 1.00 0.00 H new ATOM 320 N ASP A 25 0.809 5.346 -4.300 1.00 0.00 N ATOM 321 CA ASP A 25 2.193 5.695 -3.889 1.00 0.00 C ATOM 322 C ASP A 25 2.565 7.192 -4.084 1.00 0.00 C ATOM 323 O ASP A 25 3.327 7.711 -3.263 1.00 0.00 O ATOM 324 CB ASP A 25 3.172 4.741 -4.626 1.00 0.00 C ATOM 325 CG ASP A 25 4.597 4.691 -4.058 1.00 0.00 C ATOM 326 OD1 ASP A 25 5.557 5.249 -4.589 1.00 0.00 O ATOM 327 OD2 ASP A 25 4.670 3.961 -2.899 1.00 0.00 O ATOM 0 H ASP A 25 0.732 5.117 -5.291 1.00 0.00 H new ATOM 0 HA ASP A 25 2.269 5.555 -2.811 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.755 3.734 -4.605 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.227 5.042 -5.672 1.00 0.00 H new ATOM 333 N ARG A 26 2.041 7.886 -5.119 1.00 0.00 N ATOM 334 CA ARG A 26 2.211 9.362 -5.235 1.00 0.00 C ATOM 335 C ARG A 26 1.288 10.167 -4.274 1.00 0.00 C ATOM 336 O ARG A 26 0.764 9.592 -3.312 1.00 0.00 O ATOM 337 CB ARG A 26 1.933 9.831 -6.668 1.00 0.00 C ATOM 338 CG ARG A 26 2.887 9.206 -7.705 1.00 0.00 C ATOM 339 CD ARG A 26 2.606 9.672 -9.147 1.00 0.00 C ATOM 340 NE ARG A 26 3.495 8.992 -10.124 1.00 0.00 N ATOM 341 CZ ARG A 26 3.452 9.183 -11.457 1.00 0.00 C ATOM 342 NH1 ARG A 26 2.602 10.011 -12.064 1.00 0.00 N ATOM 343 NH2 ARG A 26 4.302 8.509 -12.209 1.00 0.00 N ATOM 0 H ARG A 26 1.505 7.462 -5.876 1.00 0.00 H new ATOM 0 HA ARG A 26 3.246 9.557 -4.956 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.905 9.582 -6.932 1.00 0.00 H new ATOM 0 HB3 ARG A 26 2.019 10.917 -6.712 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.914 9.458 -7.442 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.803 8.120 -7.658 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.565 9.470 -9.399 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.747 10.751 -9.215 1.00 0.00 H new ATOM 0 HE ARG A 26 4.186 8.335 -9.760 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.931 10.547 -11.513 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.623 10.109 -13.079 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.966 7.866 -11.777 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.295 8.631 -13.222 1.00 0.00 H new ATOM 372 N SER A 28 -1.654 11.052 -2.547 1.00 0.00 N ATOM 373 CA SER A 28 -2.966 10.376 -2.397 1.00 0.00 C ATOM 374 C SER A 28 -3.958 11.284 -1.604 1.00 0.00 C ATOM 375 O SER A 28 -3.934 11.288 -0.366 1.00 0.00 O ATOM 376 CB SER A 28 -2.751 9.007 -1.705 1.00 0.00 C ATOM 377 OG SER A 28 -1.943 8.145 -2.499 1.00 0.00 O ATOM 0 HA SER A 28 -3.411 10.200 -3.376 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.279 9.158 -0.734 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.716 8.535 -1.520 1.00 0.00 H new ATOM 0 HG SER A 28 -2.384 7.983 -3.359 1.00 0.00 H new ATOM 383 N GLY A 29 -4.817 12.058 -2.300 1.00 0.00 N ATOM 384 CA GLY A 29 -5.789 12.947 -1.627 1.00 0.00 C ATOM 385 C GLY A 29 -6.644 13.701 -2.657 1.00 0.00 C ATOM 386 O GLY A 29 -7.641 13.158 -3.144 1.00 0.00 O ATOM 0 H GLY A 29 -4.858 12.086 -3.319 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.434 12.360 -0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.259 13.660 -0.996 1.00 0.00 H new ATOM 390 N GLY A 30 -6.246 14.944 -2.975 1.00 0.00 N ATOM 391 CA GLY A 30 -6.967 15.792 -3.951 1.00 0.00 C ATOM 392 C GLY A 30 -6.366 15.692 -5.363 1.00 0.00 C ATOM 393 O GLY A 30 -5.348 16.313 -5.672 1.00 0.00 O ATOM 0 H GLY A 30 -5.423 15.390 -2.569 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.015 15.496 -3.982 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.939 16.830 -3.619 1.00 0.00 H new