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= -0.0314 K(o=-0.031,f=-0.82) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 CYS SG : rot 82:sc= 0.158 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 -29:sc= 0.00902 USER MOD ----------------------------------------------------------------- ATOM 19 N CYS A 3 1.737 -8.297 -0.460 1.00 0.00 N ATOM 20 CA CYS A 3 1.178 -9.323 -1.377 1.00 0.00 C ATOM 21 C CYS A 3 1.151 -8.732 -2.812 1.00 0.00 C ATOM 22 O CYS A 3 2.077 -9.040 -3.570 1.00 0.00 O ATOM 23 CB CYS A 3 -0.162 -9.903 -0.879 1.00 0.00 C ATOM 24 SG CYS A 3 -0.690 -11.244 -1.968 1.00 0.00 S ATOM 0 HA CYS A 3 1.822 -10.202 -1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.053 -10.272 0.141 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.921 -9.121 -0.855 1.00 0.00 H new ATOM 29 N GLY A 4 0.147 -7.900 -3.193 1.00 0.00 N ATOM 30 CA GLY A 4 0.134 -7.249 -4.530 1.00 0.00 C ATOM 31 C GLY A 4 -1.179 -7.382 -5.355 1.00 0.00 C ATOM 32 O GLY A 4 -2.160 -7.928 -4.847 1.00 0.00 O ATOM 0 H GLY A 4 -0.652 -7.667 -2.604 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.346 -6.188 -4.395 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.951 -7.665 -5.120 1.00 0.00 H new ATOM 36 N PRO A 5 -1.233 -6.900 -6.633 1.00 0.00 N ATOM 37 CA PRO A 5 -2.463 -6.871 -7.477 1.00 0.00 C ATOM 38 C PRO A 5 -3.424 -8.088 -7.633 1.00 0.00 C ATOM 39 O PRO A 5 -4.598 -7.867 -7.944 1.00 0.00 O ATOM 40 CB PRO A 5 -1.900 -6.471 -8.855 1.00 0.00 C ATOM 41 CG PRO A 5 -0.702 -5.575 -8.550 1.00 0.00 C ATOM 42 CD PRO A 5 -0.130 -6.137 -7.249 1.00 0.00 C ATOM 0 HA PRO A 5 -3.159 -6.214 -6.956 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.600 -7.348 -9.428 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -2.647 -5.943 -9.448 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.033 -5.607 -9.354 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.003 -4.534 -8.435 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.731 -6.777 -7.443 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.210 -5.337 -6.591 1.00 0.00 H new ATOM 50 N TYR A 6 -2.945 -9.337 -7.474 1.00 0.00 N ATOM 51 CA TYR A 6 -3.726 -10.559 -7.829 1.00 0.00 C ATOM 52 C TYR A 6 -4.514 -11.046 -6.568 1.00 0.00 C ATOM 53 O TYR A 6 -3.846 -11.463 -5.618 1.00 0.00 O ATOM 54 CB TYR A 6 -2.788 -11.665 -8.393 1.00 0.00 C ATOM 55 CG TYR A 6 -2.117 -11.332 -9.742 1.00 0.00 C ATOM 56 CD1 TYR A 6 -2.798 -11.552 -10.945 1.00 0.00 C ATOM 57 CD2 TYR A 6 -0.832 -10.776 -9.775 1.00 0.00 C ATOM 58 CE1 TYR A 6 -2.203 -11.220 -12.161 1.00 0.00 C ATOM 59 CE2 TYR A 6 -0.240 -10.443 -10.991 1.00 0.00 C ATOM 60 CZ TYR A 6 -0.925 -10.667 -12.184 1.00 0.00 C ATOM 61 OH TYR A 6 -0.341 -10.337 -13.381 1.00 0.00 O ATOM 0 H TYR A 6 -2.017 -9.537 -7.101 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.444 -10.324 -8.615 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.009 -11.868 -7.658 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -3.364 -12.583 -8.509 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.789 -11.981 -10.931 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.297 -10.605 -8.853 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.733 -11.392 -13.086 1.00 0.00 H new ATOM 0 HE2 TYR A 6 0.750 -10.011 -11.009 1.00 0.00 H new ATOM 0 HH TYR A 6 0.550 -9.962 -13.218 1.00 0.00 H new ATOM 86 N ASN A 8 -6.459 -12.878 -3.372 1.00 0.00 N ATOM 87 CA ASN A 8 -6.647 -14.165 -2.654 1.00 0.00 C ATOM 88 C ASN A 8 -7.030 -13.828 -1.178 1.00 0.00 C ATOM 89 O ASN A 8 -8.226 -13.817 -0.870 1.00 0.00 O ATOM 90 CB ASN A 8 -5.454 -15.165 -2.849 1.00 0.00 C ATOM 91 CG ASN A 8 -4.003 -14.704 -2.574 1.00 0.00 C ATOM 92 OD1 ASN A 8 -3.484 -14.837 -1.466 1.00 0.00 O ATOM 93 ND2 ASN A 8 -3.313 -14.182 -3.578 1.00 0.00 N ATOM 0 HA ASN A 8 -7.469 -14.735 -3.087 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -5.646 -16.027 -2.210 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.492 -15.517 -3.880 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.347 -13.888 -3.434 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.748 -14.074 -4.494 1.00 0.00 H new ATOM 100 N ALA A 9 -6.060 -13.564 -0.277 1.00 0.00 N ATOM 101 CA ALA A 9 -6.324 -13.214 1.144 1.00 0.00 C ATOM 102 C ALA A 9 -6.455 -11.669 1.314 1.00 0.00 C ATOM 103 O ALA A 9 -7.553 -11.141 1.110 1.00 0.00 O ATOM 104 CB ALA A 9 -5.256 -13.923 2.008 1.00 0.00 C ATOM 0 H ALA A 9 -5.067 -13.586 -0.511 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.288 -13.579 1.498 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.422 -13.686 3.059 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.328 -15.001 1.863 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.264 -13.583 1.712 1.00 0.00 H new ATOM 110 N ALA A 10 -5.361 -10.956 1.657 1.00 0.00 N ATOM 111 CA ALA A 10 -5.306 -9.464 1.632 1.00 0.00 C ATOM 112 C ALA A 10 -4.434 -8.965 0.442 1.00 0.00 C ATOM 113 O ALA A 10 -3.494 -8.179 0.622 1.00 0.00 O ATOM 114 CB ALA A 10 -4.723 -8.990 2.978 1.00 0.00 C ATOM 0 H ALA A 10 -4.489 -11.390 1.960 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.306 -9.052 1.492 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.671 -7.901 2.989 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.363 -9.331 3.792 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.722 -9.403 3.107 1.00 0.00 H new ATOM 120 N CYS A 11 -4.759 -9.414 -0.784 1.00 0.00 N ATOM 121 CA CYS A 11 -3.878 -9.204 -1.953 1.00 0.00 C ATOM 122 C CYS A 11 -4.495 -8.130 -2.881 1.00 0.00 C ATOM 123 O CYS A 11 -5.325 -8.410 -3.752 1.00 0.00 O ATOM 124 CB CYS A 11 -3.605 -10.580 -2.591 1.00 0.00 C ATOM 125 SG CYS A 11 -1.974 -10.565 -3.345 1.00 0.00 S ATOM 0 H CYS A 11 -5.619 -9.922 -0.993 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.903 -8.797 -1.687 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.663 -11.363 -1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.364 -10.804 -3.341 1.00 0.00 H new ATOM 130 N HIS A 12 -4.075 -6.878 -2.631 1.00 0.00 N ATOM 131 CA HIS A 12 -4.633 -5.665 -3.283 1.00 0.00 C ATOM 132 C HIS A 12 -3.497 -4.870 -4.006 1.00 0.00 C ATOM 133 O HIS A 12 -2.360 -4.884 -3.514 1.00 0.00 O ATOM 134 CB HIS A 12 -5.306 -4.773 -2.201 1.00 0.00 C ATOM 135 CG HIS A 12 -6.603 -5.333 -1.607 1.00 0.00 C ATOM 136 ND1 HIS A 12 -7.838 -5.299 -2.239 1.00 0.00 N ATOM 137 CD2 HIS A 12 -6.716 -5.986 -0.364 1.00 0.00 C ATOM 138 CE1 HIS A 12 -8.602 -5.954 -1.310 1.00 0.00 C ATOM 139 NE2 HIS A 12 -8.020 -6.401 -0.153 1.00 0.00 N ATOM 0 H HIS A 12 -3.331 -6.670 -1.965 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.374 -5.959 -4.027 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.594 -4.613 -1.391 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.517 -3.797 -2.638 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.901 -6.141 0.327 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.655 -6.117 -1.488 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.430 -6.898 0.638 1.00 0.00 H new ATOM 163 N CYS A 14 -2.598 -1.400 -4.221 1.00 0.00 N ATOM 164 CA CYS A 14 -1.972 -0.600 -3.142 1.00 0.00 C ATOM 165 C CYS A 14 -2.542 -0.939 -1.733 1.00 0.00 C ATOM 166 O CYS A 14 -2.980 -0.054 -0.988 1.00 0.00 O ATOM 167 CB CYS A 14 -2.079 0.889 -3.512 1.00 0.00 C ATOM 168 SG CYS A 14 -1.115 1.884 -2.361 1.00 0.00 S ATOM 0 HA CYS A 14 -0.916 -0.859 -3.063 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.720 1.046 -4.529 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.123 1.203 -3.490 1.00 0.00 H new ATOM 173 N GLY A 15 -2.499 -2.233 -1.351 1.00 0.00 N ATOM 174 CA GLY A 15 -2.761 -2.652 0.053 1.00 0.00 C ATOM 175 C GLY A 15 -1.538 -2.429 1.003 1.00 0.00 C ATOM 176 O GLY A 15 -1.712 -2.163 2.194 1.00 0.00 O ATOM 0 H GLY A 15 -2.288 -3.004 -1.985 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.617 -2.097 0.437 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.034 -3.707 0.065 1.00 0.00 H new ATOM 180 N CYS A 16 -0.315 -2.510 0.438 1.00 0.00 N ATOM 181 CA CYS A 16 0.975 -2.209 1.091 1.00 0.00 C ATOM 182 C CYS A 16 1.168 -0.740 1.568 1.00 0.00 C ATOM 183 O CYS A 16 0.440 0.178 1.172 1.00 0.00 O ATOM 184 CB CYS A 16 2.030 -2.519 -0.008 1.00 0.00 C ATOM 185 SG CYS A 16 1.667 -4.065 -0.870 1.00 0.00 S ATOM 0 H CYS A 16 -0.195 -2.801 -0.532 1.00 0.00 H new ATOM 0 HA CYS A 16 1.052 -2.796 2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.058 -1.700 -0.727 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.020 -2.579 0.445 1.00 0.00 H new ATOM 0 HG CYS A 16 0.774 -3.850 -1.789 1.00 0.00 H new ATOM 190 N LYS A 17 2.215 -0.539 2.387 1.00 0.00 N ATOM 191 CA LYS A 17 2.700 0.809 2.767 1.00 0.00 C ATOM 192 C LYS A 17 3.575 1.438 1.662 1.00 0.00 C ATOM 193 O LYS A 17 3.164 2.373 0.970 1.00 0.00 O ATOM 194 CB LYS A 17 3.483 0.640 4.073 1.00 0.00 C ATOM 195 CG LYS A 17 3.741 1.969 4.802 1.00 0.00 C ATOM 196 CD LYS A 17 2.444 2.695 5.210 1.00 0.00 C ATOM 197 CE LYS A 17 2.707 3.983 6.016 1.00 0.00 C ATOM 198 NZ LYS A 17 1.449 4.654 6.388 1.00 0.00 N ATOM 0 H LYS A 17 2.750 -1.300 2.805 1.00 0.00 H new ATOM 0 HA LYS A 17 1.862 1.493 2.901 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.933 -0.029 4.735 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.438 0.160 3.857 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.339 1.778 5.693 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.329 2.622 4.157 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.875 2.943 4.314 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.827 2.020 5.803 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.271 3.741 6.916 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.323 4.663 5.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.662 5.516 6.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.923 4.906 5.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.873 4.013 6.971 1.00 0.00 H new ATOM 212 N VAL A 18 4.780 0.876 1.546 1.00 0.00 N ATOM 213 CA VAL A 18 5.805 1.282 0.545 1.00 0.00 C ATOM 214 C VAL A 18 5.719 0.388 -0.734 1.00 0.00 C ATOM 215 O VAL A 18 5.525 -0.831 -0.654 1.00 0.00 O ATOM 216 CB VAL A 18 7.247 1.286 1.167 1.00 0.00 C ATOM 217 CG1 VAL A 18 7.441 2.411 2.208 1.00 0.00 C ATOM 218 CG2 VAL A 18 7.738 -0.062 1.753 1.00 0.00 C ATOM 0 H VAL A 18 5.089 0.113 2.148 1.00 0.00 H new ATOM 0 HA VAL A 18 5.592 2.307 0.241 1.00 0.00 H new ATOM 0 HB VAL A 18 7.877 1.477 0.298 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.455 2.368 2.606 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.279 3.378 1.733 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.726 2.282 3.021 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.744 0.060 2.154 1.00 0.00 H new ATOM 0 HG22 VAL A 18 7.066 -0.378 2.551 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.750 -0.817 0.967 1.00 0.00 H new ATOM 228 N GLY A 19 5.904 1.013 -1.912 1.00 0.00 N ATOM 229 CA GLY A 19 5.991 0.294 -3.206 1.00 0.00 C ATOM 230 C GLY A 19 4.627 -0.098 -3.811 1.00 0.00 C ATOM 231 O GLY A 19 4.231 -1.263 -3.722 1.00 0.00 O ATOM 0 H GLY A 19 5.997 2.025 -1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.525 0.920 -3.921 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.586 -0.609 -3.067 1.00 0.00 H new ATOM 235 N ARG A 20 3.925 0.882 -4.406 1.00 0.00 N ATOM 236 CA ARG A 20 2.533 0.706 -4.900 1.00 0.00 C ATOM 237 C ARG A 20 2.159 1.678 -6.077 1.00 0.00 C ATOM 238 O ARG A 20 2.872 2.660 -6.314 1.00 0.00 O ATOM 239 CB ARG A 20 1.521 0.783 -3.722 1.00 0.00 C ATOM 240 CG ARG A 20 1.186 2.123 -3.038 1.00 0.00 C ATOM 241 CD ARG A 20 2.263 2.779 -2.155 1.00 0.00 C ATOM 242 NE ARG A 20 3.201 3.630 -2.928 1.00 0.00 N ATOM 243 CZ ARG A 20 4.269 4.262 -2.409 1.00 0.00 C ATOM 244 NH1 ARG A 20 4.536 4.324 -1.107 1.00 0.00 N ATOM 245 NH2 ARG A 20 5.101 4.858 -3.242 1.00 0.00 N ATOM 0 H ARG A 20 4.298 1.818 -4.561 1.00 0.00 H new ATOM 0 HA ARG A 20 2.473 -0.293 -5.333 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.581 0.368 -4.084 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.887 0.113 -2.945 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.915 2.836 -3.817 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.299 1.970 -2.423 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.779 3.384 -1.388 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.826 2.001 -1.639 1.00 0.00 H new ATOM 0 HE ARG A 20 3.023 3.744 -3.926 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.912 3.875 -0.437 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.365 4.820 -0.779 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.924 4.830 -4.246 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.921 5.346 -2.882 1.00 0.00 H new ATOM 289 N TYR A 23 -1.857 6.204 -8.519 1.00 0.00 N ATOM 290 CA TYR A 23 -3.048 6.801 -7.840 1.00 0.00 C ATOM 291 C TYR A 23 -3.040 6.815 -6.276 1.00 0.00 C ATOM 292 O TYR A 23 -3.665 7.688 -5.667 1.00 0.00 O ATOM 293 CB TYR A 23 -4.344 6.128 -8.395 1.00 0.00 C ATOM 294 CG TYR A 23 -4.527 4.606 -8.167 1.00 0.00 C ATOM 295 CD1 TYR A 23 -5.049 4.122 -6.960 1.00 0.00 C ATOM 296 CD2 TYR A 23 -4.118 3.692 -9.146 1.00 0.00 C ATOM 297 CE1 TYR A 23 -5.122 2.753 -6.721 1.00 0.00 C ATOM 298 CE2 TYR A 23 -4.211 2.321 -8.913 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.709 1.852 -7.700 1.00 0.00 C ATOM 300 OH TYR A 23 -4.768 0.504 -7.457 1.00 0.00 O ATOM 0 HA TYR A 23 -3.012 7.862 -8.086 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.200 6.637 -7.953 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.383 6.312 -9.469 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.397 4.816 -6.210 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.728 4.052 -10.087 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.499 2.389 -5.777 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.897 1.622 -9.674 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.444 0.016 -8.242 1.00 0.00 H new ATOM 310 N CYS A 24 -2.369 5.835 -5.653 1.00 0.00 N ATOM 311 CA CYS A 24 -2.295 5.664 -4.181 1.00 0.00 C ATOM 312 C CYS A 24 -1.245 6.544 -3.450 1.00 0.00 C ATOM 313 O CYS A 24 -1.472 6.954 -2.308 1.00 0.00 O ATOM 314 CB CYS A 24 -2.045 4.160 -4.003 1.00 0.00 C ATOM 315 SG CYS A 24 -2.023 3.646 -2.289 1.00 0.00 S ATOM 0 H CYS A 24 -1.849 5.120 -6.163 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.214 6.011 -3.709 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.819 3.605 -4.532 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.093 3.899 -4.466 1.00 0.00 H new ATOM 320 N ASP A 25 -0.126 6.834 -4.129 1.00 0.00 N ATOM 321 CA ASP A 25 0.876 7.838 -3.686 1.00 0.00 C ATOM 322 C ASP A 25 0.584 9.278 -4.222 1.00 0.00 C ATOM 323 O ASP A 25 0.936 10.241 -3.534 1.00 0.00 O ATOM 324 CB ASP A 25 2.286 7.330 -4.086 1.00 0.00 C ATOM 325 CG ASP A 25 3.453 8.055 -3.400 1.00 0.00 C ATOM 326 OD1 ASP A 25 4.160 8.886 -3.967 1.00 0.00 O ATOM 327 OD2 ASP A 25 3.605 7.671 -2.092 1.00 0.00 O ATOM 0 H ASP A 25 0.119 6.380 -5.009 1.00 0.00 H new ATOM 0 HA ASP A 25 0.818 7.937 -2.602 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.352 6.267 -3.855 1.00 0.00 H new ATOM 0 HB3 ASP A 25 2.400 7.430 -5.165 1.00 0.00 H new ATOM 333 N ARG A 26 -0.064 9.433 -5.401 1.00 0.00 N ATOM 334 CA ARG A 26 -0.576 10.742 -5.875 1.00 0.00 C ATOM 335 C ARG A 26 -1.776 11.207 -4.987 1.00 0.00 C ATOM 336 O ARG A 26 -2.737 10.435 -4.914 1.00 0.00 O ATOM 337 CB ARG A 26 -1.012 10.560 -7.328 1.00 0.00 C ATOM 338 CG ARG A 26 -1.396 11.894 -7.988 1.00 0.00 C ATOM 339 CD ARG A 26 -1.756 11.739 -9.478 1.00 0.00 C ATOM 340 NE ARG A 26 -2.086 13.048 -10.096 1.00 0.00 N ATOM 341 CZ ARG A 26 -2.439 13.215 -11.386 1.00 0.00 C ATOM 342 NH1 ARG A 26 -2.536 12.219 -12.266 1.00 0.00 N ATOM 343 NH2 ARG A 26 -2.706 14.439 -11.803 1.00 0.00 N ATOM 0 H ARG A 26 -0.245 8.663 -6.045 1.00 0.00 H new ATOM 0 HA ARG A 26 0.195 11.509 -5.806 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.204 10.096 -7.893 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.862 9.878 -7.368 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.244 12.327 -7.457 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.567 12.595 -7.890 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.920 11.284 -10.010 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.605 11.063 -9.580 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.043 13.877 -9.504 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.338 11.261 -11.976 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.809 12.414 -13.229 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.642 15.224 -11.155 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.976 14.600 -12.773 1.00 0.00 H new ATOM 372 N SER A 28 -4.975 11.650 -3.095 1.00 0.00 N ATOM 373 CA SER A 28 -6.394 11.338 -3.410 1.00 0.00 C ATOM 374 C SER A 28 -7.426 12.340 -2.800 1.00 0.00 C ATOM 375 O SER A 28 -8.190 12.938 -3.563 1.00 0.00 O ATOM 376 CB SER A 28 -6.702 9.863 -3.047 1.00 0.00 C ATOM 377 OG SER A 28 -6.545 9.590 -1.656 1.00 0.00 O ATOM 0 HA SER A 28 -6.516 11.467 -4.485 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.723 9.626 -3.346 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.043 9.208 -3.617 1.00 0.00 H new ATOM 0 HG SER A 28 -5.867 10.189 -1.279 1.00 0.00 H new ATOM 383 N GLY A 29 -7.450 12.524 -1.465 1.00 0.00 N ATOM 384 CA GLY A 29 -8.398 13.449 -0.812 1.00 0.00 C ATOM 385 C GLY A 29 -8.207 13.436 0.713 1.00 0.00 C ATOM 386 O GLY A 29 -7.333 14.139 1.230 1.00 0.00 O ATOM 0 H GLY A 29 -6.824 12.045 -0.818 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -8.249 14.459 -1.193 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.421 13.163 -1.058 1.00 0.00 H new ATOM 390 N GLY A 30 -9.037 12.646 1.417 1.00 0.00 N ATOM 391 CA GLY A 30 -8.964 12.519 2.890 1.00 0.00 C ATOM 392 C GLY A 30 -9.957 13.450 3.608 1.00 0.00 C ATOM 393 O GLY A 30 -11.150 13.165 3.699 1.00 0.00 O ATOM 0 H GLY A 30 -9.771 12.082 0.990 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.168 11.486 3.174 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.951 12.747 3.222 1.00 0.00 H new