USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.221 K(o=-0.22,f=-0.88) USER MOD Single : A 14 CYS SG : rot 77:sc= -0.567 USER MOD Single : A 20 HIS : no HD1:sc= -0.256 X(o=-0.26,f=-0.31) USER MOD Single : A 21 LYS NZ :NH3+ 157:sc= -1 (180deg=-1.93!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 108 N ASP A 9 -1.779 -0.532 1.124 1.00 0.00 N ATOM 109 CA ASP A 9 -2.074 -0.315 2.530 1.00 0.00 C ATOM 110 C ASP A 9 -2.155 1.168 2.765 1.00 0.00 C ATOM 111 O ASP A 9 -1.286 1.913 2.299 1.00 0.00 O ATOM 112 CB ASP A 9 -0.981 -0.896 3.416 1.00 0.00 C ATOM 113 CG ASP A 9 -1.386 -0.922 4.868 1.00 0.00 C ATOM 114 OD1 ASP A 9 -1.307 0.114 5.546 1.00 0.00 O ATOM 115 OD2 ASP A 9 -1.786 -1.986 5.355 1.00 0.00 O ATOM 0 HA ASP A 9 -3.014 -0.808 2.779 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.747 -1.908 3.087 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.071 -0.306 3.304 1.00 0.00 H new ATOM 120 N CYS A 10 -3.155 1.589 3.488 1.00 0.00 N ATOM 121 CA CYS A 10 -3.429 2.989 3.696 1.00 0.00 C ATOM 122 C CYS A 10 -2.287 3.690 4.424 1.00 0.00 C ATOM 123 O CYS A 10 -1.947 4.840 4.107 1.00 0.00 O ATOM 124 CB CYS A 10 -4.736 3.174 4.457 1.00 0.00 C ATOM 125 SG CYS A 10 -5.386 4.853 4.336 1.00 0.00 S ATOM 0 H CYS A 10 -3.812 0.965 3.956 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.525 3.450 2.713 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.477 2.474 4.072 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.578 2.925 5.506 1.00 0.00 H new ATOM 130 N SER A 11 -1.635 2.981 5.331 1.00 0.00 N ATOM 131 CA SER A 11 -0.571 3.570 6.095 1.00 0.00 C ATOM 132 C SER A 11 0.626 3.883 5.200 1.00 0.00 C ATOM 133 O SER A 11 1.335 4.851 5.421 1.00 0.00 O ATOM 134 CB SER A 11 -0.185 2.663 7.243 1.00 0.00 C ATOM 135 OG SER A 11 -1.330 2.329 8.022 1.00 0.00 O ATOM 0 H SER A 11 -1.829 2.004 5.548 1.00 0.00 H new ATOM 0 HA SER A 11 -0.920 4.513 6.516 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.277 1.754 6.857 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.558 3.156 7.870 1.00 0.00 H new ATOM 0 HG SER A 11 -1.064 1.741 8.759 1.00 0.00 H new ATOM 141 N LYS A 12 0.797 3.093 4.147 1.00 0.00 N ATOM 142 CA LYS A 12 1.866 3.324 3.204 1.00 0.00 C ATOM 143 C LYS A 12 1.568 4.518 2.341 1.00 0.00 C ATOM 144 O LYS A 12 2.446 5.327 2.053 1.00 0.00 O ATOM 145 CB LYS A 12 2.098 2.131 2.318 1.00 0.00 C ATOM 146 CG LYS A 12 2.633 0.928 3.042 1.00 0.00 C ATOM 147 CD LYS A 12 3.046 -0.141 2.068 1.00 0.00 C ATOM 148 CE LYS A 12 4.217 0.319 1.195 1.00 0.00 C ATOM 149 NZ LYS A 12 4.680 -0.726 0.268 1.00 0.00 N ATOM 0 H LYS A 12 0.206 2.290 3.931 1.00 0.00 H new ATOM 0 HA LYS A 12 2.767 3.506 3.790 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.159 1.863 1.833 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.797 2.408 1.528 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.486 1.217 3.655 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.873 0.537 3.718 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.329 -1.042 2.613 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.199 -0.404 1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.916 1.198 0.624 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.045 0.623 1.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.473 -0.362 -0.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.994 -1.556 0.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.901 -1.000 -0.364 1.00 0.00 H new ATOM 163 N GLN A 13 0.308 4.659 1.968 1.00 0.00 N ATOM 164 CA GLN A 13 -0.115 5.718 1.086 1.00 0.00 C ATOM 165 C GLN A 13 0.016 7.051 1.786 1.00 0.00 C ATOM 166 O GLN A 13 0.457 8.053 1.191 1.00 0.00 O ATOM 167 CB GLN A 13 -1.555 5.484 0.630 1.00 0.00 C ATOM 168 CG GLN A 13 -1.822 4.062 0.147 1.00 0.00 C ATOM 169 CD GLN A 13 -0.773 3.528 -0.814 1.00 0.00 C ATOM 170 OE1 GLN A 13 -0.164 4.263 -1.592 1.00 0.00 O ATOM 171 NE2 GLN A 13 -0.499 2.262 -0.712 1.00 0.00 N ATOM 0 H GLN A 13 -0.445 4.041 2.271 1.00 0.00 H new ATOM 0 HA GLN A 13 0.524 5.724 0.203 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.230 5.710 1.456 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.790 6.181 -0.174 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.878 3.400 1.011 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.796 4.032 -0.341 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.021 1.678 -0.058 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.238 1.852 -1.286 1.00 0.00 H new ATOM 180 N CYS A 14 -0.325 7.060 3.053 1.00 0.00 N ATOM 181 CA CYS A 14 -0.196 8.244 3.856 1.00 0.00 C ATOM 182 C CYS A 14 1.273 8.503 4.213 1.00 0.00 C ATOM 183 O CYS A 14 1.673 9.647 4.396 1.00 0.00 O ATOM 184 CB CYS A 14 -1.072 8.148 5.106 1.00 0.00 C ATOM 185 SG CYS A 14 -2.861 7.972 4.749 1.00 0.00 S ATOM 0 H CYS A 14 -0.697 6.251 3.550 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.546 9.096 3.273 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.745 7.296 5.702 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.919 9.040 5.714 1.00 0.00 H new ATOM 0 HG CYS A 14 -3.113 6.748 4.390 1.00 0.00 H new ATOM 190 N GLU A 15 2.089 7.444 4.258 1.00 0.00 N ATOM 191 CA GLU A 15 3.503 7.579 4.563 1.00 0.00 C ATOM 192 C GLU A 15 4.238 8.214 3.383 1.00 0.00 C ATOM 193 O GLU A 15 5.152 9.011 3.568 1.00 0.00 O ATOM 194 CB GLU A 15 4.096 6.200 4.841 1.00 0.00 C ATOM 195 CG GLU A 15 5.552 6.203 5.247 1.00 0.00 C ATOM 196 CD GLU A 15 5.794 6.866 6.583 1.00 0.00 C ATOM 197 OE1 GLU A 15 5.712 6.170 7.622 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.090 8.087 6.630 1.00 0.00 O ATOM 0 H GLU A 15 1.786 6.485 4.086 1.00 0.00 H new ATOM 0 HA GLU A 15 3.617 8.216 5.440 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.515 5.723 5.630 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.984 5.586 3.947 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.914 5.176 5.287 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.135 6.716 4.482 1.00 0.00 H new ATOM 205 N GLU A 16 3.809 7.896 2.172 1.00 0.00 N ATOM 206 CA GLU A 16 4.427 8.485 0.994 1.00 0.00 C ATOM 207 C GLU A 16 3.803 9.841 0.703 1.00 0.00 C ATOM 208 O GLU A 16 4.349 10.648 -0.059 1.00 0.00 O ATOM 209 CB GLU A 16 4.336 7.560 -0.228 1.00 0.00 C ATOM 210 CG GLU A 16 4.930 6.180 0.000 1.00 0.00 C ATOM 211 CD GLU A 16 5.086 5.374 -1.271 1.00 0.00 C ATOM 212 OE1 GLU A 16 4.131 5.253 -2.058 1.00 0.00 O ATOM 213 OE2 GLU A 16 6.183 4.817 -1.496 1.00 0.00 O ATOM 0 H GLU A 16 3.048 7.244 1.980 1.00 0.00 H new ATOM 0 HA GLU A 16 5.488 8.622 1.205 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.289 7.452 -0.513 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.848 8.031 -1.067 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.905 6.287 0.476 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.295 5.630 0.694 1.00 0.00 H new ATOM 220 N GLY A 17 2.655 10.078 1.320 1.00 0.00 N ATOM 221 CA GLY A 17 1.971 11.340 1.191 1.00 0.00 C ATOM 222 C GLY A 17 1.264 11.451 -0.127 1.00 0.00 C ATOM 223 O GLY A 17 1.316 12.491 -0.789 1.00 0.00 O ATOM 0 H GLY A 17 2.181 9.402 1.918 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.250 11.449 2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.688 12.155 1.290 1.00 0.00 H new ATOM 227 N ILE A 18 0.619 10.382 -0.530 1.00 0.00 N ATOM 228 CA ILE A 18 -0.070 10.371 -1.796 1.00 0.00 C ATOM 229 C ILE A 18 -1.537 10.744 -1.582 1.00 0.00 C ATOM 230 O ILE A 18 -1.944 11.884 -1.821 1.00 0.00 O ATOM 231 CB ILE A 18 0.026 8.984 -2.496 1.00 0.00 C ATOM 232 CG1 ILE A 18 1.479 8.507 -2.542 1.00 0.00 C ATOM 233 CG2 ILE A 18 -0.531 9.066 -3.918 1.00 0.00 C ATOM 234 CD1 ILE A 18 1.649 7.128 -3.143 1.00 0.00 C ATOM 0 H ILE A 18 0.558 9.512 -0.001 1.00 0.00 H new ATOM 0 HA ILE A 18 0.410 11.102 -2.446 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.564 8.271 -1.921 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.068 9.220 -3.119 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.883 8.505 -1.530 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.457 8.089 -4.395 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.576 9.374 -3.882 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.042 9.794 -4.492 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.705 6.858 -3.142 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.089 6.403 -2.553 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.276 7.129 -4.167 1.00 0.00 H new ATOM 246 N GLY A 19 -2.316 9.779 -1.110 1.00 0.00 N ATOM 247 CA GLY A 19 -3.744 9.971 -0.854 1.00 0.00 C ATOM 248 C GLY A 19 -4.596 9.924 -2.119 1.00 0.00 C ATOM 249 O GLY A 19 -5.815 9.800 -2.049 1.00 0.00 O ATOM 0 H GLY A 19 -1.979 8.841 -0.893 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.089 9.201 -0.163 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.892 10.932 -0.360 1.00 0.00 H new ATOM 253 N HIS A 20 -3.944 9.954 -3.249 1.00 0.00 N ATOM 254 CA HIS A 20 -4.598 9.954 -4.533 1.00 0.00 C ATOM 255 C HIS A 20 -5.031 8.553 -4.897 1.00 0.00 C ATOM 256 O HIS A 20 -4.208 7.653 -4.933 1.00 0.00 O ATOM 257 CB HIS A 20 -3.642 10.501 -5.603 1.00 0.00 C ATOM 258 CG HIS A 20 -4.220 10.529 -6.995 1.00 0.00 C ATOM 259 ND1 HIS A 20 -3.614 9.953 -8.086 1.00 0.00 N ATOM 260 CD2 HIS A 20 -5.369 11.081 -7.453 1.00 0.00 C ATOM 261 CE1 HIS A 20 -4.384 10.160 -9.151 1.00 0.00 C ATOM 262 NE2 HIS A 20 -5.473 10.844 -8.822 1.00 0.00 N ATOM 0 H HIS A 20 -2.926 9.980 -3.306 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.480 10.592 -4.481 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.345 11.512 -5.325 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.737 9.893 -5.610 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.089 11.618 -6.853 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.154 9.818 -10.149 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.229 11.135 -9.442 1.00 0.00 H new ATOM 270 N LYS A 21 -6.324 8.396 -5.175 1.00 0.00 N ATOM 271 CA LYS A 21 -6.943 7.114 -5.566 1.00 0.00 C ATOM 272 C LYS A 21 -7.149 6.216 -4.373 1.00 0.00 C ATOM 273 O LYS A 21 -7.481 5.036 -4.519 1.00 0.00 O ATOM 274 CB LYS A 21 -6.164 6.388 -6.700 1.00 0.00 C ATOM 275 CG LYS A 21 -6.045 7.180 -8.002 1.00 0.00 C ATOM 276 CD LYS A 21 -7.392 7.404 -8.704 1.00 0.00 C ATOM 277 CE LYS A 21 -7.858 6.203 -9.552 1.00 0.00 C ATOM 278 NZ LYS A 21 -8.058 4.953 -8.786 1.00 0.00 N ATOM 0 H LYS A 21 -6.991 9.167 -5.136 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.923 7.357 -5.976 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.162 6.153 -6.341 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.658 5.439 -6.912 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.589 8.147 -7.790 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.374 6.652 -8.680 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.151 7.623 -7.953 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.316 8.282 -9.345 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.793 6.465 -10.047 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.123 6.020 -10.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.714 4.332 -9.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.145 4.469 -8.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.456 5.178 -7.852 1.00 0.00 H new ATOM 292 N TYR A 22 -7.013 6.781 -3.190 1.00 0.00 N ATOM 293 CA TYR A 22 -7.143 6.024 -1.973 1.00 0.00 C ATOM 294 C TYR A 22 -8.206 6.680 -1.116 1.00 0.00 C ATOM 295 O TYR A 22 -7.906 7.553 -0.295 1.00 0.00 O ATOM 296 CB TYR A 22 -5.798 5.953 -1.212 1.00 0.00 C ATOM 297 CG TYR A 22 -4.625 5.614 -2.103 1.00 0.00 C ATOM 298 CD1 TYR A 22 -4.689 4.560 -2.991 1.00 0.00 C ATOM 299 CD2 TYR A 22 -3.486 6.396 -2.106 1.00 0.00 C ATOM 300 CE1 TYR A 22 -3.658 4.283 -3.838 1.00 0.00 C ATOM 301 CE2 TYR A 22 -2.445 6.127 -2.964 1.00 0.00 C ATOM 302 CZ TYR A 22 -2.538 5.067 -3.826 1.00 0.00 C ATOM 303 OH TYR A 22 -1.513 4.796 -4.683 1.00 0.00 O ATOM 0 H TYR A 22 -6.811 7.771 -3.051 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.432 5.000 -2.211 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.612 6.911 -0.727 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.874 5.205 -0.423 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.574 3.942 -3.015 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.412 7.231 -1.425 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.726 3.446 -4.517 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.561 6.747 -2.958 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.793 5.447 -4.548 1.00 0.00 H new ATOM 313 N PRO A 23 -9.475 6.287 -1.310 1.00 0.00 N ATOM 314 CA PRO A 23 -10.637 6.917 -0.644 1.00 0.00 C ATOM 315 C PRO A 23 -10.665 6.663 0.860 1.00 0.00 C ATOM 316 O PRO A 23 -11.344 7.346 1.622 1.00 0.00 O ATOM 317 CB PRO A 23 -11.821 6.232 -1.325 1.00 0.00 C ATOM 318 CG PRO A 23 -11.297 4.923 -1.764 1.00 0.00 C ATOM 319 CD PRO A 23 -9.899 5.187 -2.206 1.00 0.00 C ATOM 0 HA PRO A 23 -10.629 8.003 -0.738 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.658 6.113 -0.637 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -12.184 6.817 -2.170 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.322 4.197 -0.952 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.896 4.512 -2.577 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -9.266 4.307 -2.094 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.855 5.480 -3.255 1.00 0.00 H new ATOM 327 N PHE A 24 -9.913 5.691 1.259 1.00 0.00 N ATOM 328 CA PHE A 24 -9.790 5.294 2.632 1.00 0.00 C ATOM 329 C PHE A 24 -8.642 6.026 3.307 1.00 0.00 C ATOM 330 O PHE A 24 -8.492 5.972 4.521 1.00 0.00 O ATOM 331 CB PHE A 24 -9.620 3.759 2.720 1.00 0.00 C ATOM 332 CG PHE A 24 -8.739 3.192 1.636 1.00 0.00 C ATOM 333 CD1 PHE A 24 -9.294 2.826 0.431 1.00 0.00 C ATOM 334 CD2 PHE A 24 -7.379 3.057 1.803 1.00 0.00 C ATOM 335 CE1 PHE A 24 -8.529 2.344 -0.588 1.00 0.00 C ATOM 336 CE2 PHE A 24 -6.590 2.568 0.779 1.00 0.00 C ATOM 337 CZ PHE A 24 -7.167 2.214 -0.423 1.00 0.00 C ATOM 0 H PHE A 24 -9.347 5.130 0.622 1.00 0.00 H new ATOM 0 HA PHE A 24 -10.701 5.567 3.165 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.199 3.503 3.692 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -10.601 3.288 2.664 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -10.360 2.923 0.290 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -6.925 3.336 2.742 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.989 2.064 -1.524 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.524 2.463 0.920 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.555 1.837 -1.229 1.00 0.00 H new ATOM 347 N CYS A 25 -7.857 6.734 2.530 1.00 0.00 N ATOM 348 CA CYS A 25 -6.716 7.419 3.074 1.00 0.00 C ATOM 349 C CYS A 25 -6.926 8.896 3.128 1.00 0.00 C ATOM 350 O CYS A 25 -6.741 9.606 2.133 1.00 0.00 O ATOM 351 CB CYS A 25 -5.439 7.091 2.311 1.00 0.00 C ATOM 352 SG CYS A 25 -4.964 5.350 2.408 1.00 0.00 S ATOM 0 H CYS A 25 -7.989 6.849 1.525 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.600 7.058 4.096 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.571 7.365 1.264 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.626 7.703 2.701 1.00 0.00 H new