USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=5 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= -0.0108 X(o=-0.011,f=0) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.262) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N CYS A 3 0.634 -6.220 -5.004 1.00 0.00 N ATOM 20 CA CYS A 3 0.212 -7.501 -4.381 1.00 0.00 C ATOM 21 C CYS A 3 -0.806 -8.182 -5.348 1.00 0.00 C ATOM 22 O CYS A 3 -0.360 -9.033 -6.125 1.00 0.00 O ATOM 23 CB CYS A 3 -0.242 -7.195 -2.931 1.00 0.00 C ATOM 24 SG CYS A 3 0.286 -8.433 -1.749 1.00 0.00 S ATOM 0 HA CYS A 3 1.000 -8.244 -4.258 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.153 -6.224 -2.631 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.329 -7.119 -2.906 1.00 0.00 H new ATOM 29 N GLY A 4 -2.114 -7.816 -5.383 1.00 0.00 N ATOM 30 CA GLY A 4 -3.035 -8.290 -6.445 1.00 0.00 C ATOM 31 C GLY A 4 -3.744 -9.658 -6.245 1.00 0.00 C ATOM 32 O GLY A 4 -3.711 -10.204 -5.137 1.00 0.00 O ATOM 0 H GLY A 4 -2.549 -7.201 -4.695 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.806 -7.532 -6.580 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.471 -8.340 -7.377 1.00 0.00 H new ATOM 36 N PRO A 5 -4.402 -10.243 -7.294 1.00 0.00 N ATOM 37 CA PRO A 5 -5.130 -11.540 -7.188 1.00 0.00 C ATOM 38 C PRO A 5 -4.292 -12.867 -7.169 1.00 0.00 C ATOM 39 O PRO A 5 -4.874 -13.952 -7.265 1.00 0.00 O ATOM 40 CB PRO A 5 -6.074 -11.461 -8.406 1.00 0.00 C ATOM 41 CG PRO A 5 -5.320 -10.637 -9.448 1.00 0.00 C ATOM 42 CD PRO A 5 -4.552 -9.612 -8.617 1.00 0.00 C ATOM 0 HA PRO A 5 -5.603 -11.627 -6.210 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.310 -12.455 -8.786 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.020 -10.989 -8.141 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.647 -11.258 -10.038 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.003 -10.154 -10.147 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.582 -9.388 -9.061 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.096 -8.670 -8.548 1.00 0.00 H new ATOM 50 N TYR A 6 -2.957 -12.785 -7.007 1.00 0.00 N ATOM 51 CA TYR A 6 -2.048 -13.964 -6.964 1.00 0.00 C ATOM 52 C TYR A 6 -1.885 -14.490 -5.496 1.00 0.00 C ATOM 53 O TYR A 6 -2.208 -15.668 -5.315 1.00 0.00 O ATOM 54 CB TYR A 6 -0.695 -13.655 -7.672 1.00 0.00 C ATOM 55 CG TYR A 6 -0.789 -13.444 -9.198 1.00 0.00 C ATOM 56 CD1 TYR A 6 -0.688 -14.533 -10.071 1.00 0.00 C ATOM 57 CD2 TYR A 6 -0.996 -12.162 -9.723 1.00 0.00 C ATOM 58 CE1 TYR A 6 -0.794 -14.342 -11.447 1.00 0.00 C ATOM 59 CE2 TYR A 6 -1.106 -11.974 -11.098 1.00 0.00 C ATOM 60 CZ TYR A 6 -1.003 -13.064 -11.961 1.00 0.00 C ATOM 61 OH TYR A 6 -1.110 -12.878 -13.316 1.00 0.00 O ATOM 0 H TYR A 6 -2.469 -11.896 -6.901 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.499 -14.780 -7.529 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.263 -12.760 -7.223 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.004 -14.475 -7.476 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.527 -15.525 -9.677 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.071 -11.315 -9.057 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.714 -15.186 -12.116 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.271 -10.984 -11.496 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.255 -11.927 -13.505 1.00 0.00 H new ATOM 86 N ASN A 8 -3.067 -15.084 -1.270 1.00 0.00 N ATOM 87 CA ASN A 8 -4.278 -15.810 -0.801 1.00 0.00 C ATOM 88 C ASN A 8 -5.445 -14.874 -0.355 1.00 0.00 C ATOM 89 O ASN A 8 -6.504 -14.920 -0.987 1.00 0.00 O ATOM 90 CB ASN A 8 -3.837 -16.840 0.282 1.00 0.00 C ATOM 91 CG ASN A 8 -4.928 -17.835 0.732 1.00 0.00 C ATOM 92 OD1 ASN A 8 -5.639 -17.602 1.709 1.00 0.00 O ATOM 93 ND2 ASN A 8 -5.083 -18.950 0.034 1.00 0.00 N ATOM 0 HA ASN A 8 -4.719 -16.348 -1.640 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.989 -17.406 -0.103 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.484 -16.294 1.157 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.797 -19.626 0.305 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.488 -19.133 -0.774 1.00 0.00 H new ATOM 100 N ALA A 9 -5.281 -14.085 0.730 1.00 0.00 N ATOM 101 CA ALA A 9 -6.397 -13.317 1.349 1.00 0.00 C ATOM 102 C ALA A 9 -6.614 -11.878 0.809 1.00 0.00 C ATOM 103 O ALA A 9 -6.651 -10.906 1.572 1.00 0.00 O ATOM 104 CB ALA A 9 -6.189 -13.393 2.875 1.00 0.00 C ATOM 0 H ALA A 9 -4.385 -13.960 1.201 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.343 -13.777 1.062 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.984 -12.843 3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.210 -14.435 3.194 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.225 -12.954 3.133 1.00 0.00 H new ATOM 110 N ALA A 10 -6.798 -11.778 -0.526 1.00 0.00 N ATOM 111 CA ALA A 10 -6.809 -10.506 -1.310 1.00 0.00 C ATOM 112 C ALA A 10 -5.927 -9.349 -0.772 1.00 0.00 C ATOM 113 O ALA A 10 -6.387 -8.263 -0.403 1.00 0.00 O ATOM 114 CB ALA A 10 -8.235 -10.014 -1.593 1.00 0.00 C ATOM 0 H ALA A 10 -6.948 -12.599 -1.112 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.329 -10.798 -2.244 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.193 -9.087 -2.165 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.774 -10.769 -2.165 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.752 -9.836 -0.650 1.00 0.00 H new ATOM 120 N CYS A 11 -4.616 -9.634 -0.754 1.00 0.00 N ATOM 121 CA CYS A 11 -3.573 -8.604 -0.525 1.00 0.00 C ATOM 122 C CYS A 11 -3.592 -7.756 -1.833 1.00 0.00 C ATOM 123 O CYS A 11 -3.420 -8.314 -2.920 1.00 0.00 O ATOM 124 CB CYS A 11 -2.249 -9.346 -0.242 1.00 0.00 C ATOM 125 SG CYS A 11 -0.842 -8.231 -0.109 1.00 0.00 S ATOM 0 H CYS A 11 -4.244 -10.573 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.723 -7.941 0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.346 -9.914 0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.063 -10.066 -1.039 1.00 0.00 H new ATOM 130 N HIS A 12 -3.914 -6.454 -1.733 1.00 0.00 N ATOM 131 CA HIS A 12 -4.203 -5.595 -2.925 1.00 0.00 C ATOM 132 C HIS A 12 -2.976 -4.793 -3.485 1.00 0.00 C ATOM 133 O HIS A 12 -2.000 -4.609 -2.749 1.00 0.00 O ATOM 134 CB HIS A 12 -5.375 -4.639 -2.542 1.00 0.00 C ATOM 135 CG HIS A 12 -6.770 -5.278 -2.563 1.00 0.00 C ATOM 136 ND1 HIS A 12 -7.477 -5.577 -3.721 1.00 0.00 N ATOM 137 CD2 HIS A 12 -7.539 -5.612 -1.432 1.00 0.00 C ATOM 138 CE1 HIS A 12 -8.625 -6.088 -3.176 1.00 0.00 C ATOM 139 NE2 HIS A 12 -8.756 -6.150 -1.815 1.00 0.00 N ATOM 0 H HIS A 12 -3.984 -5.961 -0.843 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.472 -6.257 -3.748 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.189 -4.243 -1.544 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.370 -3.791 -3.227 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.224 -5.469 -0.409 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.421 -6.439 -3.816 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.529 -6.494 -1.246 1.00 0.00 H new ATOM 163 N CYS A 14 -2.818 -1.232 -4.139 1.00 0.00 N ATOM 164 CA CYS A 14 -2.825 -0.233 -3.038 1.00 0.00 C ATOM 165 C CYS A 14 -2.936 -0.824 -1.598 1.00 0.00 C ATOM 166 O CYS A 14 -2.816 -0.049 -0.643 1.00 0.00 O ATOM 167 CB CYS A 14 -3.938 0.771 -3.379 1.00 0.00 C ATOM 168 SG CYS A 14 -4.225 1.992 -2.108 1.00 0.00 S ATOM 0 HA CYS A 14 -1.852 0.256 -2.989 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.682 1.281 -4.308 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.864 0.225 -3.560 1.00 0.00 H new ATOM 173 N GLY A 15 -3.093 -2.159 -1.405 1.00 0.00 N ATOM 174 CA GLY A 15 -2.950 -2.786 -0.071 1.00 0.00 C ATOM 175 C GLY A 15 -1.540 -2.648 0.592 1.00 0.00 C ATOM 176 O GLY A 15 -1.449 -2.582 1.819 1.00 0.00 O ATOM 0 H GLY A 15 -3.317 -2.816 -2.153 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.691 -2.348 0.598 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.188 -3.846 -0.160 1.00 0.00 H new ATOM 180 N CYS A 16 -0.465 -2.569 -0.227 1.00 0.00 N ATOM 181 CA CYS A 16 0.906 -2.217 0.207 1.00 0.00 C ATOM 182 C CYS A 16 1.035 -0.782 0.797 1.00 0.00 C ATOM 183 O CYS A 16 0.495 0.188 0.252 1.00 0.00 O ATOM 184 CB CYS A 16 1.800 -2.283 -1.056 1.00 0.00 C ATOM 185 SG CYS A 16 2.032 -3.985 -1.597 1.00 0.00 S ATOM 0 H CYS A 16 -0.529 -2.752 -1.228 1.00 0.00 H new ATOM 0 HA CYS A 16 1.194 -2.911 0.997 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.345 -1.702 -1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.769 -1.830 -0.844 1.00 0.00 H new ATOM 0 HG CYS A 16 2.783 -4.005 -2.658 1.00 0.00 H new ATOM 190 N LYS A 17 1.802 -0.678 1.895 1.00 0.00 N ATOM 191 CA LYS A 17 2.229 0.629 2.467 1.00 0.00 C ATOM 192 C LYS A 17 3.607 1.180 1.999 1.00 0.00 C ATOM 193 O LYS A 17 3.975 2.275 2.432 1.00 0.00 O ATOM 194 CB LYS A 17 2.324 0.499 3.992 1.00 0.00 C ATOM 195 CG LYS A 17 0.952 0.407 4.688 1.00 0.00 C ATOM 196 CD LYS A 17 0.956 0.598 6.225 1.00 0.00 C ATOM 197 CE LYS A 17 1.456 -0.578 7.093 1.00 0.00 C ATOM 198 NZ LYS A 17 2.924 -0.727 7.098 1.00 0.00 N ATOM 0 H LYS A 17 2.146 -1.485 2.415 1.00 0.00 H new ATOM 0 HA LYS A 17 1.471 1.327 2.112 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.907 -0.389 4.237 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.867 1.357 4.389 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.294 1.157 4.250 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.518 -0.567 4.464 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.571 1.469 6.453 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.061 0.836 6.536 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.110 -0.435 8.117 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.007 -1.503 6.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.212 -1.297 7.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.228 -1.201 6.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.368 0.212 7.155 1.00 0.00 H new ATOM 212 N VAL A 18 4.361 0.446 1.159 1.00 0.00 N ATOM 213 CA VAL A 18 5.695 0.853 0.650 1.00 0.00 C ATOM 214 C VAL A 18 5.858 0.208 -0.761 1.00 0.00 C ATOM 215 O VAL A 18 5.899 -1.020 -0.896 1.00 0.00 O ATOM 216 CB VAL A 18 6.835 0.516 1.675 1.00 0.00 C ATOM 217 CG1 VAL A 18 7.021 -0.978 2.040 1.00 0.00 C ATOM 218 CG2 VAL A 18 8.188 1.133 1.265 1.00 0.00 C ATOM 0 H VAL A 18 4.060 -0.462 0.806 1.00 0.00 H new ATOM 0 HA VAL A 18 5.776 1.934 0.541 1.00 0.00 H new ATOM 0 HB VAL A 18 6.472 0.984 2.590 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.838 -1.079 2.755 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.102 -1.362 2.483 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.255 -1.546 1.140 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.946 0.873 2.004 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.484 0.746 0.290 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.092 2.217 1.210 1.00 0.00 H new ATOM 228 N GLY A 19 5.947 1.051 -1.807 1.00 0.00 N ATOM 229 CA GLY A 19 6.167 0.584 -3.197 1.00 0.00 C ATOM 230 C GLY A 19 4.887 0.069 -3.887 1.00 0.00 C ATOM 231 O GLY A 19 4.611 -1.134 -3.852 1.00 0.00 O ATOM 0 H GLY A 19 5.870 2.064 -1.719 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.582 1.403 -3.785 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.911 -0.212 -3.190 1.00 0.00 H new ATOM 235 N ARG A 20 4.123 0.990 -4.495 1.00 0.00 N ATOM 236 CA ARG A 20 2.778 0.686 -5.041 1.00 0.00 C ATOM 237 C ARG A 20 2.310 1.671 -6.155 1.00 0.00 C ATOM 238 O ARG A 20 2.986 2.669 -6.429 1.00 0.00 O ATOM 239 CB ARG A 20 1.725 0.590 -3.911 1.00 0.00 C ATOM 240 CG ARG A 20 1.403 1.794 -3.009 1.00 0.00 C ATOM 241 CD ARG A 20 2.489 2.190 -1.998 1.00 0.00 C ATOM 242 NE ARG A 20 1.925 3.098 -0.972 1.00 0.00 N ATOM 243 CZ ARG A 20 2.641 3.948 -0.213 1.00 0.00 C ATOM 244 NH1 ARG A 20 3.959 4.109 -0.311 1.00 0.00 N ATOM 245 NH2 ARG A 20 1.997 4.672 0.684 1.00 0.00 N ATOM 0 H ARG A 20 4.411 1.960 -4.625 1.00 0.00 H new ATOM 0 HA ARG A 20 2.871 -0.287 -5.523 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.788 0.283 -4.376 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.037 -0.223 -3.255 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.197 2.654 -3.646 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.487 1.576 -2.461 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.895 1.298 -1.521 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.315 2.680 -2.513 1.00 0.00 H new ATOM 0 HE ARG A 20 0.915 3.077 -0.830 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.489 3.569 -0.995 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.438 4.772 0.298 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.986 4.577 0.786 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.510 5.326 1.275 1.00 0.00 H new ATOM 289 N TYR A 23 -1.663 6.507 -7.719 1.00 0.00 N ATOM 290 CA TYR A 23 -2.663 7.095 -6.781 1.00 0.00 C ATOM 291 C TYR A 23 -2.429 6.830 -5.259 1.00 0.00 C ATOM 292 O TYR A 23 -2.703 7.705 -4.433 1.00 0.00 O ATOM 293 CB TYR A 23 -4.092 6.665 -7.249 1.00 0.00 C ATOM 294 CG TYR A 23 -4.431 5.148 -7.260 1.00 0.00 C ATOM 295 CD1 TYR A 23 -4.051 4.345 -8.343 1.00 0.00 C ATOM 296 CD2 TYR A 23 -5.046 4.550 -6.154 1.00 0.00 C ATOM 297 CE1 TYR A 23 -4.243 2.966 -8.301 1.00 0.00 C ATOM 298 CE2 TYR A 23 -5.236 3.169 -6.114 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.828 2.377 -7.183 1.00 0.00 C ATOM 300 OH TYR A 23 -4.970 1.014 -7.120 1.00 0.00 O ATOM 0 HA TYR A 23 -2.542 8.177 -6.840 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.818 7.165 -6.607 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.242 7.048 -8.258 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.606 4.798 -9.217 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.375 5.161 -5.327 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.938 2.353 -9.136 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.701 2.713 -5.252 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.396 0.768 -6.272 1.00 0.00 H new ATOM 310 N CYS A 24 -1.977 5.613 -4.913 1.00 0.00 N ATOM 311 CA CYS A 24 -1.729 5.174 -3.510 1.00 0.00 C ATOM 312 C CYS A 24 -0.301 5.418 -2.949 1.00 0.00 C ATOM 313 O CYS A 24 -0.131 5.439 -1.727 1.00 0.00 O ATOM 314 CB CYS A 24 -2.159 3.696 -3.461 1.00 0.00 C ATOM 315 SG CYS A 24 -3.918 3.680 -3.094 1.00 0.00 S ATOM 0 H CYS A 24 -1.768 4.890 -5.601 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.312 5.800 -2.835 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.958 3.203 -4.412 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.600 3.156 -2.697 1.00 0.00 H new ATOM 320 N ASP A 25 0.687 5.644 -3.825 1.00 0.00 N ATOM 321 CA ASP A 25 2.048 6.112 -3.448 1.00 0.00 C ATOM 322 C ASP A 25 2.161 7.673 -3.419 1.00 0.00 C ATOM 323 O ASP A 25 2.957 8.195 -2.634 1.00 0.00 O ATOM 324 CB ASP A 25 3.066 5.432 -4.400 1.00 0.00 C ATOM 325 CG ASP A 25 4.526 5.461 -3.930 1.00 0.00 C ATOM 326 OD1 ASP A 25 5.061 4.539 -3.316 1.00 0.00 O ATOM 327 OD2 ASP A 25 5.162 6.623 -4.287 1.00 0.00 O ATOM 0 H ASP A 25 0.573 5.509 -4.830 1.00 0.00 H new ATOM 0 HA ASP A 25 2.273 5.817 -2.423 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.768 4.393 -4.541 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.006 5.916 -5.375 1.00 0.00 H new ATOM 333 N ARG A 26 1.363 8.408 -4.228 1.00 0.00 N ATOM 334 CA ARG A 26 1.216 9.884 -4.122 1.00 0.00 C ATOM 335 C ARG A 26 0.589 10.340 -2.755 1.00 0.00 C ATOM 336 O ARG A 26 -0.171 9.552 -2.180 1.00 0.00 O ATOM 337 CB ARG A 26 0.319 10.257 -5.316 1.00 0.00 C ATOM 338 CG ARG A 26 -0.165 11.716 -5.419 1.00 0.00 C ATOM 339 CD ARG A 26 -0.926 12.030 -6.729 1.00 0.00 C ATOM 340 NE ARG A 26 -2.220 11.306 -6.864 1.00 0.00 N ATOM 341 CZ ARG A 26 -2.994 11.325 -7.966 1.00 0.00 C ATOM 342 NH1 ARG A 26 -2.698 12.005 -9.073 1.00 0.00 N ATOM 343 NH2 ARG A 26 -4.115 10.627 -7.949 1.00 0.00 N ATOM 0 H ARG A 26 0.801 7.997 -4.974 1.00 0.00 H new ATOM 0 HA ARG A 26 2.182 10.388 -4.147 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.862 10.018 -6.231 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.560 9.613 -5.289 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.814 11.934 -4.571 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.695 12.381 -5.341 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.114 13.102 -6.780 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.289 11.777 -7.577 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.543 10.758 -6.067 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.840 12.554 -9.120 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.330 11.976 -9.873 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.372 10.095 -7.118 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.724 10.620 -8.767 1.00 0.00 H new ATOM 372 N SER A 28 -1.455 10.841 0.320 1.00 0.00 N ATOM 373 CA SER A 28 -2.858 10.517 0.668 1.00 0.00 C ATOM 374 C SER A 28 -3.341 11.392 1.871 1.00 0.00 C ATOM 375 O SER A 28 -3.041 11.063 3.026 1.00 0.00 O ATOM 376 CB SER A 28 -2.940 9.001 0.966 1.00 0.00 C ATOM 377 OG SER A 28 -4.287 8.603 1.192 1.00 0.00 O ATOM 0 HA SER A 28 -3.526 10.747 -0.162 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.525 8.438 0.130 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.334 8.764 1.841 1.00 0.00 H new ATOM 0 HG SER A 28 -4.317 7.641 1.377 1.00 0.00 H new ATOM 383 N GLY A 29 -4.070 12.499 1.614 1.00 0.00 N ATOM 384 CA GLY A 29 -4.566 13.375 2.696 1.00 0.00 C ATOM 385 C GLY A 29 -5.390 14.539 2.125 1.00 0.00 C ATOM 386 O GLY A 29 -6.581 14.370 1.842 1.00 0.00 O ATOM 0 H GLY A 29 -4.326 12.805 0.675 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.178 12.795 3.387 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.724 13.766 3.267 1.00 0.00 H new ATOM 390 N GLY A 30 -4.753 15.710 1.968 1.00 0.00 N ATOM 391 CA GLY A 30 -5.429 16.909 1.432 1.00 0.00 C ATOM 392 C GLY A 30 -4.456 18.094 1.340 1.00 0.00 C ATOM 393 O GLY A 30 -3.676 18.209 0.396 1.00 0.00 O ATOM 0 H GLY A 30 -3.771 15.855 2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.836 16.691 0.445 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.270 17.173 2.072 1.00 0.00 H new