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 170:sc= 0 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= 0.0222 USER MOD ----------------------------------------------------------------- ATOM 19 N CYS A 3 0.682 -6.819 -4.865 1.00 0.00 N ATOM 20 CA CYS A 3 0.278 -8.222 -5.139 1.00 0.00 C ATOM 21 C CYS A 3 -0.844 -8.232 -6.218 1.00 0.00 C ATOM 22 O CYS A 3 -0.536 -8.652 -7.338 1.00 0.00 O ATOM 23 CB CYS A 3 -0.091 -9.039 -3.880 1.00 0.00 C ATOM 24 SG CYS A 3 0.768 -8.542 -2.374 1.00 0.00 S ATOM 0 HA CYS A 3 1.153 -8.743 -5.528 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.165 -8.956 -3.713 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.121 -10.091 -4.072 1.00 0.00 H new ATOM 29 N GLY A 4 -2.103 -7.802 -5.932 1.00 0.00 N ATOM 30 CA GLY A 4 -3.202 -7.893 -6.925 1.00 0.00 C ATOM 31 C GLY A 4 -4.318 -8.926 -6.598 1.00 0.00 C ATOM 32 O GLY A 4 -4.218 -9.627 -5.585 1.00 0.00 O ATOM 0 H GLY A 4 -2.376 -7.396 -5.037 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.660 -6.909 -7.025 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.772 -8.144 -7.895 1.00 0.00 H new ATOM 36 N PRO A 5 -5.387 -9.072 -7.438 1.00 0.00 N ATOM 37 CA PRO A 5 -6.519 -9.997 -7.171 1.00 0.00 C ATOM 38 C PRO A 5 -6.178 -11.492 -7.468 1.00 0.00 C ATOM 39 O PRO A 5 -6.424 -12.012 -8.561 1.00 0.00 O ATOM 40 CB PRO A 5 -7.647 -9.410 -8.043 1.00 0.00 C ATOM 41 CG PRO A 5 -6.938 -8.708 -9.199 1.00 0.00 C ATOM 42 CD PRO A 5 -5.643 -8.182 -8.581 1.00 0.00 C ATOM 0 HA PRO A 5 -6.799 -10.049 -6.119 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.311 -10.194 -8.407 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.260 -8.711 -7.475 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.737 -9.397 -10.020 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.544 -7.897 -9.604 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.822 -8.211 -9.297 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.750 -7.146 -8.260 1.00 0.00 H new ATOM 50 N TYR A 6 -5.586 -12.147 -6.456 1.00 0.00 N ATOM 51 CA TYR A 6 -5.108 -13.552 -6.545 1.00 0.00 C ATOM 52 C TYR A 6 -5.639 -14.277 -5.265 1.00 0.00 C ATOM 53 O TYR A 6 -5.165 -13.928 -4.177 1.00 0.00 O ATOM 54 CB TYR A 6 -3.556 -13.610 -6.657 1.00 0.00 C ATOM 55 CG TYR A 6 -2.972 -13.049 -7.970 1.00 0.00 C ATOM 56 CD1 TYR A 6 -3.026 -13.805 -9.147 1.00 0.00 C ATOM 57 CD2 TYR A 6 -2.426 -11.760 -8.008 1.00 0.00 C ATOM 58 CE1 TYR A 6 -2.553 -13.275 -10.345 1.00 0.00 C ATOM 59 CE2 TYR A 6 -1.961 -11.230 -9.209 1.00 0.00 C ATOM 60 CZ TYR A 6 -2.021 -11.987 -10.376 1.00 0.00 C ATOM 61 OH TYR A 6 -1.562 -11.464 -11.559 1.00 0.00 O ATOM 0 H TYR A 6 -5.421 -11.721 -5.544 1.00 0.00 H new ATOM 0 HA TYR A 6 -5.481 -14.046 -7.442 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -3.126 -13.058 -5.821 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -3.238 -14.647 -6.550 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.436 -14.804 -9.126 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.365 -11.175 -7.102 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.598 -13.862 -11.250 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.553 -10.230 -9.235 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.225 -10.557 -11.406 1.00 0.00 H new ATOM 86 N ASN A 8 -5.692 -16.352 -2.304 1.00 0.00 N ATOM 87 CA ASN A 8 -5.253 -17.132 -1.112 1.00 0.00 C ATOM 88 C ASN A 8 -5.339 -16.087 0.041 1.00 0.00 C ATOM 89 O ASN A 8 -6.253 -16.154 0.868 1.00 0.00 O ATOM 90 CB ASN A 8 -3.876 -17.819 -1.351 1.00 0.00 C ATOM 91 CG ASN A 8 -3.398 -18.707 -0.186 1.00 0.00 C ATOM 92 OD1 ASN A 8 -2.683 -18.254 0.708 1.00 0.00 O ATOM 93 ND2 ASN A 8 -3.779 -19.975 -0.171 1.00 0.00 N ATOM 0 HA ASN A 8 -5.868 -17.998 -0.867 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.939 -18.427 -2.253 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.127 -17.049 -1.537 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.480 -20.588 0.587 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.371 -20.338 -0.918 1.00 0.00 H new ATOM 100 N ALA A 9 -4.400 -15.122 0.060 1.00 0.00 N ATOM 101 CA ALA A 9 -4.478 -13.914 0.923 1.00 0.00 C ATOM 102 C ALA A 9 -5.267 -12.736 0.265 1.00 0.00 C ATOM 103 O ALA A 9 -5.884 -11.948 0.987 1.00 0.00 O ATOM 104 CB ALA A 9 -3.047 -13.473 1.282 1.00 0.00 C ATOM 0 H ALA A 9 -3.562 -15.152 -0.521 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.036 -14.180 1.821 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.087 -12.587 1.915 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.541 -14.278 1.816 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.498 -13.242 0.369 1.00 0.00 H new ATOM 110 N ALA A 10 -5.223 -12.606 -1.084 1.00 0.00 N ATOM 111 CA ALA A 10 -5.716 -11.430 -1.860 1.00 0.00 C ATOM 112 C ALA A 10 -5.248 -10.043 -1.340 1.00 0.00 C ATOM 113 O ALA A 10 -6.026 -9.103 -1.136 1.00 0.00 O ATOM 114 CB ALA A 10 -7.233 -11.481 -2.086 1.00 0.00 C ATOM 0 H ALA A 10 -4.834 -13.334 -1.683 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.227 -11.528 -2.829 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.546 -10.605 -2.655 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.488 -12.384 -2.641 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.744 -11.490 -1.123 1.00 0.00 H new ATOM 120 N CYS A 11 -3.915 -9.941 -1.199 1.00 0.00 N ATOM 121 CA CYS A 11 -3.209 -8.652 -0.963 1.00 0.00 C ATOM 122 C CYS A 11 -3.459 -7.744 -2.214 1.00 0.00 C ATOM 123 O CYS A 11 -3.413 -8.210 -3.353 1.00 0.00 O ATOM 124 CB CYS A 11 -1.722 -8.971 -0.667 1.00 0.00 C ATOM 125 SG CYS A 11 -0.598 -7.666 -1.203 1.00 0.00 S ATOM 0 H CYS A 11 -3.289 -10.745 -1.244 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.576 -8.098 -0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.597 -9.132 0.404 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.451 -9.903 -1.164 1.00 0.00 H new ATOM 130 N HIS A 12 -3.789 -6.468 -1.996 1.00 0.00 N ATOM 131 CA HIS A 12 -4.285 -5.567 -3.080 1.00 0.00 C ATOM 132 C HIS A 12 -3.155 -4.796 -3.840 1.00 0.00 C ATOM 133 O HIS A 12 -2.029 -4.737 -3.333 1.00 0.00 O ATOM 134 CB HIS A 12 -5.296 -4.588 -2.395 1.00 0.00 C ATOM 135 CG HIS A 12 -6.745 -5.089 -2.372 1.00 0.00 C ATOM 136 ND1 HIS A 12 -7.746 -4.617 -3.209 1.00 0.00 N ATOM 137 CD2 HIS A 12 -7.258 -6.097 -1.530 1.00 0.00 C ATOM 138 CE1 HIS A 12 -8.794 -5.397 -2.796 1.00 0.00 C ATOM 139 NE2 HIS A 12 -8.600 -6.312 -1.795 1.00 0.00 N ATOM 0 H HIS A 12 -3.727 -6.020 -1.082 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.756 -6.162 -3.862 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.971 -4.407 -1.371 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.264 -3.630 -2.914 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.685 -6.627 -0.783 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.765 -5.291 -3.256 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.256 -6.965 -1.367 1.00 0.00 H new ATOM 163 N CYS A 14 -2.948 -1.267 -4.257 1.00 0.00 N ATOM 164 CA CYS A 14 -2.734 -0.367 -3.097 1.00 0.00 C ATOM 165 C CYS A 14 -2.976 -1.048 -1.705 1.00 0.00 C ATOM 166 O CYS A 14 -3.297 -0.352 -0.737 1.00 0.00 O ATOM 167 CB CYS A 14 -3.605 0.867 -3.428 1.00 0.00 C ATOM 168 SG CYS A 14 -3.865 2.055 -2.125 1.00 0.00 S ATOM 0 HA CYS A 14 -1.692 -0.074 -2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.149 1.385 -4.272 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.580 0.512 -3.761 1.00 0.00 H new ATOM 173 N GLY A 15 -2.737 -2.377 -1.561 1.00 0.00 N ATOM 174 CA GLY A 15 -2.697 -3.042 -0.234 1.00 0.00 C ATOM 175 C GLY A 15 -1.424 -2.744 0.625 1.00 0.00 C ATOM 176 O GLY A 15 -1.494 -2.741 1.856 1.00 0.00 O ATOM 0 H GLY A 15 -2.570 -3.007 -2.346 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.577 -2.738 0.333 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.770 -4.119 -0.383 1.00 0.00 H new ATOM 180 N CYS A 16 -0.282 -2.488 -0.046 1.00 0.00 N ATOM 181 CA CYS A 16 1.011 -2.075 0.551 1.00 0.00 C ATOM 182 C CYS A 16 1.032 -0.716 1.316 1.00 0.00 C ATOM 183 O CYS A 16 0.038 0.009 1.413 1.00 0.00 O ATOM 184 CB CYS A 16 1.962 -2.004 -0.685 1.00 0.00 C ATOM 185 SG CYS A 16 2.598 -3.640 -1.084 1.00 0.00 S ATOM 0 H CYS A 16 -0.230 -2.566 -1.062 1.00 0.00 H new ATOM 0 HA CYS A 16 1.288 -2.783 1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.425 -1.597 -1.542 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.790 -1.326 -0.476 1.00 0.00 H new ATOM 0 HG CYS A 16 3.209 -3.600 -2.231 1.00 0.00 H new ATOM 190 N LYS A 17 2.218 -0.415 1.866 1.00 0.00 N ATOM 191 CA LYS A 17 2.570 0.907 2.431 1.00 0.00 C ATOM 192 C LYS A 17 3.573 1.582 1.472 1.00 0.00 C ATOM 193 O LYS A 17 3.240 2.524 0.748 1.00 0.00 O ATOM 194 CB LYS A 17 3.215 0.724 3.808 1.00 0.00 C ATOM 195 CG LYS A 17 2.200 0.204 4.841 1.00 0.00 C ATOM 196 CD LYS A 17 2.765 -0.043 6.257 1.00 0.00 C ATOM 197 CE LYS A 17 3.073 1.233 7.070 1.00 0.00 C ATOM 198 NZ LYS A 17 3.568 0.908 8.419 1.00 0.00 N ATOM 0 H LYS A 17 2.977 -1.093 1.934 1.00 0.00 H new ATOM 0 HA LYS A 17 1.678 1.523 2.542 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.048 0.025 3.731 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.627 1.674 4.147 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.382 0.921 4.914 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.775 -0.728 4.470 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.051 -0.648 6.816 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.680 -0.629 6.169 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.817 1.831 6.543 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.172 1.842 7.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.765 1.788 8.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.848 0.359 8.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.441 0.348 8.343 1.00 0.00 H new ATOM 212 N VAL A 18 4.792 1.028 1.488 1.00 0.00 N ATOM 213 CA VAL A 18 5.875 1.342 0.512 1.00 0.00 C ATOM 214 C VAL A 18 5.870 0.279 -0.639 1.00 0.00 C ATOM 215 O VAL A 18 5.745 -0.927 -0.395 1.00 0.00 O ATOM 216 CB VAL A 18 7.241 1.483 1.270 1.00 0.00 C ATOM 217 CG1 VAL A 18 7.781 0.192 1.937 1.00 0.00 C ATOM 218 CG2 VAL A 18 8.341 2.112 0.387 1.00 0.00 C ATOM 0 H VAL A 18 5.070 0.337 2.185 1.00 0.00 H new ATOM 0 HA VAL A 18 5.705 2.303 0.027 1.00 0.00 H new ATOM 0 HB VAL A 18 6.992 2.158 2.089 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.729 0.407 2.431 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.061 -0.166 2.673 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.934 -0.574 1.177 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.267 2.188 0.958 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.506 1.486 -0.490 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.028 3.107 0.069 1.00 0.00 H new ATOM 228 N GLY A 19 6.008 0.751 -1.892 1.00 0.00 N ATOM 229 CA GLY A 19 5.920 -0.112 -3.098 1.00 0.00 C ATOM 230 C GLY A 19 4.457 -0.296 -3.544 1.00 0.00 C ATOM 231 O GLY A 19 3.833 -1.301 -3.196 1.00 0.00 O ATOM 0 H GLY A 19 6.183 1.734 -2.103 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.497 0.332 -3.909 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.364 -1.085 -2.886 1.00 0.00 H new ATOM 235 N ARG A 20 3.934 0.682 -4.299 1.00 0.00 N ATOM 236 CA ARG A 20 2.488 0.761 -4.594 1.00 0.00 C ATOM 237 C ARG A 20 2.182 1.662 -5.838 1.00 0.00 C ATOM 238 O ARG A 20 2.961 2.580 -6.117 1.00 0.00 O ATOM 239 CB ARG A 20 1.898 1.320 -3.287 1.00 0.00 C ATOM 240 CG ARG A 20 0.390 1.157 -3.151 1.00 0.00 C ATOM 241 CD ARG A 20 -0.169 1.234 -1.713 1.00 0.00 C ATOM 242 NE ARG A 20 0.246 2.423 -0.916 1.00 0.00 N ATOM 243 CZ ARG A 20 -0.449 2.948 0.112 1.00 0.00 C ATOM 244 NH1 ARG A 20 -1.642 2.510 0.510 1.00 0.00 N ATOM 245 NH2 ARG A 20 0.085 3.962 0.766 1.00 0.00 N ATOM 0 H ARG A 20 4.487 1.430 -4.718 1.00 0.00 H new ATOM 0 HA ARG A 20 2.054 -0.200 -4.870 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.381 0.825 -2.445 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.143 2.380 -3.217 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.095 1.927 -3.751 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.108 0.195 -3.579 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.258 1.218 -1.766 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.137 0.336 -1.176 1.00 0.00 H new ATOM 0 HE ARG A 20 1.125 2.875 -1.169 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.086 1.729 0.027 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.112 2.956 1.298 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.997 4.325 0.488 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.414 4.383 1.549 1.00 0.00 H new ATOM 289 N TYR A 23 -1.439 6.474 -7.869 1.00 0.00 N ATOM 290 CA TYR A 23 -2.486 7.104 -7.017 1.00 0.00 C ATOM 291 C TYR A 23 -2.315 6.922 -5.475 1.00 0.00 C ATOM 292 O TYR A 23 -2.640 7.839 -4.715 1.00 0.00 O ATOM 293 CB TYR A 23 -3.896 6.643 -7.515 1.00 0.00 C ATOM 294 CG TYR A 23 -4.209 5.124 -7.521 1.00 0.00 C ATOM 295 CD1 TYR A 23 -4.747 4.501 -6.390 1.00 0.00 C ATOM 296 CD2 TYR A 23 -3.894 4.345 -8.642 1.00 0.00 C ATOM 297 CE1 TYR A 23 -4.930 3.120 -6.364 1.00 0.00 C ATOM 298 CE2 TYR A 23 -4.087 2.965 -8.620 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.597 2.351 -7.478 1.00 0.00 C ATOM 300 OH TYR A 23 -4.741 0.988 -7.437 1.00 0.00 O ATOM 0 HA TYR A 23 -2.371 8.181 -7.142 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.646 7.135 -6.895 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.028 7.015 -8.531 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.022 5.095 -5.531 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.499 4.817 -9.529 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.330 2.645 -5.480 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.841 2.371 -9.488 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.466 0.604 -8.296 1.00 0.00 H new ATOM 310 N CYS A 24 -1.846 5.744 -5.037 1.00 0.00 N ATOM 311 CA CYS A 24 -1.608 5.419 -3.604 1.00 0.00 C ATOM 312 C CYS A 24 -0.191 5.737 -3.046 1.00 0.00 C ATOM 313 O CYS A 24 -0.044 5.921 -1.834 1.00 0.00 O ATOM 314 CB CYS A 24 -1.964 3.929 -3.459 1.00 0.00 C ATOM 315 SG CYS A 24 -3.720 3.763 -3.130 1.00 0.00 S ATOM 0 H CYS A 24 -1.616 4.975 -5.667 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.231 6.073 -2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.701 3.391 -4.370 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.387 3.484 -2.648 1.00 0.00 H new ATOM 320 N ASP A 25 0.815 5.825 -3.924 1.00 0.00 N ATOM 321 CA ASP A 25 2.172 6.330 -3.591 1.00 0.00 C ATOM 322 C ASP A 25 2.303 7.874 -3.790 1.00 0.00 C ATOM 323 O ASP A 25 2.998 8.514 -2.995 1.00 0.00 O ATOM 324 CB ASP A 25 3.207 5.516 -4.412 1.00 0.00 C ATOM 325 CG ASP A 25 4.666 5.681 -3.967 1.00 0.00 C ATOM 326 OD1 ASP A 25 5.182 5.010 -3.075 1.00 0.00 O ATOM 327 OD2 ASP A 25 5.317 6.659 -4.675 1.00 0.00 O ATOM 0 H ASP A 25 0.719 5.547 -4.901 1.00 0.00 H new ATOM 0 HA ASP A 25 2.368 6.181 -2.529 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.943 4.460 -4.355 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.128 5.808 -5.459 1.00 0.00 H new ATOM 333 N ARG A 26 1.635 8.470 -4.805 1.00 0.00 N ATOM 334 CA ARG A 26 1.514 9.945 -4.939 1.00 0.00 C ATOM 335 C ARG A 26 0.609 10.520 -3.791 1.00 0.00 C ATOM 336 O ARG A 26 -0.460 9.937 -3.577 1.00 0.00 O ATOM 337 CB ARG A 26 0.911 10.248 -6.322 1.00 0.00 C ATOM 338 CG ARG A 26 0.831 11.748 -6.673 1.00 0.00 C ATOM 339 CD ARG A 26 2.176 12.441 -6.979 1.00 0.00 C ATOM 340 NE ARG A 26 2.695 12.132 -8.337 1.00 0.00 N ATOM 341 CZ ARG A 26 3.860 12.595 -8.831 1.00 0.00 C ATOM 342 NH1 ARG A 26 4.689 13.392 -8.160 1.00 0.00 N ATOM 343 NH2 ARG A 26 4.201 12.237 -10.056 1.00 0.00 N ATOM 0 H ARG A 26 1.168 7.950 -5.548 1.00 0.00 H new ATOM 0 HA ARG A 26 2.492 10.419 -4.853 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.506 9.742 -7.082 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.092 9.824 -6.367 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.179 11.865 -7.539 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.355 12.271 -5.843 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.053 13.520 -6.880 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.913 12.135 -6.236 1.00 0.00 H new ATOM 0 HE ARG A 26 2.131 11.529 -8.936 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.456 13.688 -7.212 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.557 13.707 -8.594 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.589 11.627 -10.598 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.076 12.570 -10.460 1.00 0.00 H new ATOM 372 N SER A 28 -2.004 11.290 -1.197 1.00 0.00 N ATOM 373 CA SER A 28 -3.478 11.166 -1.285 1.00 0.00 C ATOM 374 C SER A 28 -4.172 12.130 -0.270 1.00 0.00 C ATOM 375 O SER A 28 -4.253 11.809 0.922 1.00 0.00 O ATOM 376 CB SER A 28 -3.877 9.691 -1.031 1.00 0.00 C ATOM 377 OG SER A 28 -3.338 8.826 -2.025 1.00 0.00 O ATOM 0 HA SER A 28 -3.813 11.453 -2.282 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.523 9.382 -0.047 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.963 9.603 -1.021 1.00 0.00 H new ATOM 0 HG SER A 28 -2.492 9.194 -2.355 1.00 0.00 H new ATOM 383 N GLY A 29 -4.657 13.307 -0.722 1.00 0.00 N ATOM 384 CA GLY A 29 -5.327 14.271 0.175 1.00 0.00 C ATOM 385 C GLY A 29 -5.781 15.517 -0.603 1.00 0.00 C ATOM 386 O GLY A 29 -6.854 15.503 -1.215 1.00 0.00 O ATOM 0 H GLY A 29 -4.598 13.610 -1.694 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.188 13.798 0.647 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -4.647 14.564 0.975 1.00 0.00 H new ATOM 390 N GLY A 30 -4.960 16.581 -0.568 1.00 0.00 N ATOM 391 CA GLY A 30 -5.263 17.849 -1.269 1.00 0.00 C ATOM 392 C GLY A 30 -4.602 17.917 -2.656 1.00 0.00 C ATOM 393 O GLY A 30 -3.411 18.203 -2.786 1.00 0.00 O ATOM 0 H GLY A 30 -4.076 16.591 -0.060 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.343 17.954 -1.377 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.920 18.688 -0.663 1.00 0.00 H new