USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 109 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 Set 1.1: A 35 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 45 CYS SG : rot 180:sc= -0.0446 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 CYS SG : rot 180:sc= 0.0094 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 42 CYS SG : rot 180:sc= -0.36 USER MOD Single : A 44 LYS NZ :NH3+ 152:sc= -0.109 (180deg=-0.585) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 CYS SG : rot 180:sc= -0.0329 USER MOD Single : A 66 CYS SG : rot -19:sc= 0.0616 USER MOD Single : A 67 CYS SG : rot 1:sc= 0.251 USER MOD ----------------------------------------------------------------- ATOM 44 N CYS A 35 -7.804 5.444 8.491 1.00 22.34 N ATOM 45 CA CYS A 35 -6.350 5.468 8.373 1.00 20.21 C ATOM 46 C CYS A 35 -5.827 6.901 8.395 1.00 23.23 C ATOM 47 O CYS A 35 -6.553 7.843 8.080 1.00 14.14 O ATOM 48 CB CYS A 35 -5.910 4.773 7.084 1.00 2.14 C ATOM 49 SG CYS A 35 -5.251 3.093 7.332 1.00 3.45 S ATOM 0 HA CYS A 35 -5.932 4.934 9.226 1.00 20.21 H new ATOM 0 HB2 CYS A 35 -6.760 4.721 6.403 1.00 2.14 H new ATOM 0 HB3 CYS A 35 -5.148 5.382 6.597 1.00 2.14 H new ATOM 0 HG CYS A 35 -4.908 2.588 6.184 1.00 3.45 H new ATOM 54 N SER A 36 -4.561 7.057 8.770 1.00 12.42 N ATOM 55 CA SER A 36 -3.941 8.374 8.838 1.00 0.14 C ATOM 56 C SER A 36 -3.125 8.656 7.579 1.00 33.53 C ATOM 57 O SER A 36 -2.516 9.717 7.444 1.00 62.21 O ATOM 58 CB SER A 36 -3.046 8.477 10.074 1.00 35.31 C ATOM 59 OG SER A 36 -3.791 8.872 11.212 1.00 4.11 O ATOM 0 H SER A 36 -3.945 6.287 9.031 1.00 12.42 H new ATOM 0 HA SER A 36 -4.734 9.118 8.910 1.00 0.14 H new ATOM 0 HB2 SER A 36 -2.570 7.515 10.263 1.00 35.31 H new ATOM 0 HB3 SER A 36 -2.248 9.197 9.890 1.00 35.31 H new ATOM 0 HG SER A 36 -3.196 8.929 11.989 1.00 4.11 H new ATOM 65 N CYS A 37 -3.117 7.696 6.661 1.00 13.51 N ATOM 66 CA CYS A 37 -2.376 7.837 5.412 1.00 53.44 C ATOM 67 C CYS A 37 -3.267 7.524 4.213 1.00 45.24 C ATOM 68 O CYS A 37 -2.812 7.539 3.068 1.00 4.31 O ATOM 69 CB CYS A 37 -1.157 6.914 5.412 1.00 70.24 C ATOM 70 SG CYS A 37 -1.354 5.421 6.437 1.00 32.14 S ATOM 0 H CYS A 37 -3.615 6.811 6.758 1.00 13.51 H new ATOM 0 HA CYS A 37 -2.040 8.871 5.332 1.00 53.44 H new ATOM 0 HB2 CYS A 37 -0.943 6.612 4.387 1.00 70.24 H new ATOM 0 HB3 CYS A 37 -0.291 7.473 5.767 1.00 70.24 H new ATOM 0 HG CYS A 37 -0.272 4.703 6.371 1.00 32.14 H new ATOM 75 N CYS A 38 -4.536 7.240 4.484 1.00 33.42 N ATOM 76 CA CYS A 38 -5.491 6.923 3.429 1.00 14.22 C ATOM 77 C CYS A 38 -6.764 7.750 3.581 1.00 13.55 C ATOM 78 O CYS A 38 -7.119 8.196 4.672 1.00 53.12 O ATOM 79 CB CYS A 38 -5.833 5.432 3.453 1.00 43.04 C ATOM 80 SG CYS A 38 -4.418 4.339 3.100 1.00 0.22 S ATOM 0 H CYS A 38 -4.927 7.223 5.426 1.00 33.42 H new ATOM 0 HA CYS A 38 -5.031 7.168 2.472 1.00 14.22 H new ATOM 0 HB2 CYS A 38 -6.239 5.179 4.433 1.00 43.04 H new ATOM 0 HB3 CYS A 38 -6.619 5.239 2.723 1.00 43.04 H new ATOM 0 HG CYS A 38 -4.806 3.099 3.145 1.00 0.22 H new ATOM 85 N PRO A 39 -7.470 7.961 2.460 1.00 42.41 N ATOM 86 CA PRO A 39 -8.714 8.736 2.442 1.00 30.14 C ATOM 87 C PRO A 39 -9.858 8.010 3.142 1.00 2.44 C ATOM 88 O PRO A 39 -9.687 6.897 3.641 1.00 63.25 O ATOM 89 CB PRO A 39 -9.015 8.890 0.949 1.00 21.02 C ATOM 90 CG PRO A 39 -8.338 7.731 0.305 1.00 62.11 C ATOM 91 CD PRO A 39 -7.107 7.460 1.124 1.00 71.40 C ATOM 0 HA PRO A 39 -8.611 9.684 2.970 1.00 30.14 H new ATOM 0 HB2 PRO A 39 -10.088 8.878 0.758 1.00 21.02 H new ATOM 0 HB3 PRO A 39 -8.633 9.836 0.564 1.00 21.02 H new ATOM 0 HG2 PRO A 39 -8.992 6.859 0.285 1.00 62.11 H new ATOM 0 HG3 PRO A 39 -8.076 7.957 -0.729 1.00 62.11 H new ATOM 0 HD2 PRO A 39 -6.864 6.398 1.145 1.00 71.40 H new ATOM 0 HD3 PRO A 39 -6.236 7.978 0.723 1.00 71.40 H new ATOM 99 N ALA A 40 -11.024 8.646 3.176 1.00 54.34 N ATOM 100 CA ALA A 40 -12.197 8.059 3.812 1.00 33.41 C ATOM 101 C ALA A 40 -13.059 7.317 2.797 1.00 62.21 C ATOM 102 O ALA A 40 -14.251 7.105 3.020 1.00 14.24 O ATOM 103 CB ALA A 40 -13.011 9.137 4.513 1.00 4.01 C ATOM 0 H ALA A 40 -11.182 9.568 2.770 1.00 54.34 H new ATOM 0 HA ALA A 40 -11.855 7.337 4.554 1.00 33.41 H new ATOM 0 HB1 ALA A 40 -13.884 8.685 4.984 1.00 4.01 H new ATOM 0 HB2 ALA A 40 -12.397 9.619 5.274 1.00 4.01 H new ATOM 0 HB3 ALA A 40 -13.335 9.880 3.784 1.00 4.01 H new ATOM 109 N GLU A 41 -12.450 6.927 1.682 1.00 10.05 N ATOM 110 CA GLU A 41 -13.164 6.209 0.633 1.00 20.41 C ATOM 111 C GLU A 41 -12.225 5.276 -0.125 1.00 72.31 C ATOM 112 O GLU A 41 -12.498 4.890 -1.262 1.00 71.12 O ATOM 113 CB GLU A 41 -13.813 7.197 -0.340 1.00 43.24 C ATOM 114 CG GLU A 41 -12.813 8.069 -1.079 1.00 24.34 C ATOM 115 CD GLU A 41 -13.388 9.417 -1.467 1.00 63.52 C ATOM 116 OE1 GLU A 41 -14.371 9.443 -2.238 1.00 24.14 O ATOM 117 OE2 GLU A 41 -12.857 10.446 -1.001 1.00 44.45 O ATOM 0 H GLU A 41 -11.464 7.096 1.482 1.00 10.05 H new ATOM 0 HA GLU A 41 -13.942 5.608 1.104 1.00 20.41 H new ATOM 0 HB2 GLU A 41 -14.405 6.642 -1.067 1.00 43.24 H new ATOM 0 HB3 GLU A 41 -14.503 7.837 0.211 1.00 43.24 H new ATOM 0 HG2 GLU A 41 -11.935 8.220 -0.451 1.00 24.34 H new ATOM 0 HG3 GLU A 41 -12.477 7.550 -1.977 1.00 24.34 H new ATOM 124 N CYS A 42 -11.116 4.917 0.513 1.00 31.33 N ATOM 125 CA CYS A 42 -10.134 4.030 -0.099 1.00 41.31 C ATOM 126 C CYS A 42 -10.728 2.646 -0.342 1.00 34.23 C ATOM 127 O CYS A 42 -11.050 1.924 0.600 1.00 54.42 O ATOM 128 CB CYS A 42 -8.894 3.915 0.791 1.00 33.12 C ATOM 129 SG CYS A 42 -7.583 2.853 0.106 1.00 11.54 S ATOM 0 H CYS A 42 -10.875 5.227 1.454 1.00 31.33 H new ATOM 0 HA CYS A 42 -9.846 4.457 -1.060 1.00 41.31 H new ATOM 0 HB2 CYS A 42 -8.488 4.912 0.960 1.00 33.12 H new ATOM 0 HB3 CYS A 42 -9.193 3.523 1.763 1.00 33.12 H new ATOM 0 HG CYS A 42 -6.577 2.820 0.929 1.00 11.54 H new ATOM 134 N GLU A 43 -10.870 2.284 -1.614 1.00 13.34 N ATOM 135 CA GLU A 43 -11.427 0.987 -1.981 1.00 31.04 C ATOM 136 C GLU A 43 -10.675 -0.143 -1.284 1.00 73.14 C ATOM 137 O GLU A 43 -11.284 -1.047 -0.709 1.00 5.32 O ATOM 138 CB GLU A 43 -11.369 0.793 -3.497 1.00 44.01 C ATOM 139 CG GLU A 43 -12.413 1.598 -4.254 1.00 63.35 C ATOM 140 CD GLU A 43 -13.710 0.837 -4.446 1.00 64.22 C ATOM 141 OE1 GLU A 43 -13.677 -0.246 -5.066 1.00 4.44 O ATOM 142 OE2 GLU A 43 -14.758 1.325 -3.974 1.00 3.53 O ATOM 0 H GLU A 43 -10.607 2.870 -2.406 1.00 13.34 H new ATOM 0 HA GLU A 43 -12.468 0.962 -1.659 1.00 31.04 H new ATOM 0 HB2 GLU A 43 -10.378 1.073 -3.853 1.00 44.01 H new ATOM 0 HB3 GLU A 43 -11.502 -0.265 -3.725 1.00 44.01 H new ATOM 0 HG2 GLU A 43 -12.615 2.523 -3.714 1.00 63.35 H new ATOM 0 HG3 GLU A 43 -12.013 1.879 -5.228 1.00 63.35 H new ATOM 149 N LYS A 44 -9.349 -0.087 -1.340 1.00 13.14 N ATOM 150 CA LYS A 44 -8.513 -1.105 -0.714 1.00 74.15 C ATOM 151 C LYS A 44 -8.855 -1.257 0.765 1.00 10.22 C ATOM 152 O LYS A 44 -8.828 -2.362 1.308 1.00 73.41 O ATOM 153 CB LYS A 44 -7.033 -0.746 -0.871 1.00 32.22 C ATOM 154 CG LYS A 44 -6.399 -1.320 -2.126 1.00 44.33 C ATOM 155 CD LYS A 44 -5.612 -2.584 -1.825 1.00 51.12 C ATOM 156 CE LYS A 44 -6.458 -3.831 -2.035 1.00 13.45 C ATOM 157 NZ LYS A 44 -6.859 -3.995 -3.459 1.00 71.21 N ATOM 0 H LYS A 44 -8.830 0.653 -1.813 1.00 13.14 H new ATOM 0 HA LYS A 44 -8.706 -2.055 -1.213 1.00 74.15 H new ATOM 0 HB2 LYS A 44 -6.930 0.339 -0.886 1.00 32.22 H new ATOM 0 HB3 LYS A 44 -6.486 -1.106 0.000 1.00 32.22 H new ATOM 0 HG2 LYS A 44 -7.175 -1.540 -2.859 1.00 44.33 H new ATOM 0 HG3 LYS A 44 -5.739 -0.577 -2.574 1.00 44.33 H new ATOM 0 HD2 LYS A 44 -4.732 -2.628 -2.467 1.00 51.12 H new ATOM 0 HD3 LYS A 44 -5.254 -2.555 -0.796 1.00 51.12 H new ATOM 0 HE2 LYS A 44 -5.898 -4.709 -1.712 1.00 13.45 H new ATOM 0 HE3 LYS A 44 -7.350 -3.774 -1.411 1.00 13.45 H new ATOM 0 HZ1 LYS A 44 -6.996 -5.005 -3.667 1.00 71.21 H new ATOM 0 HZ2 LYS A 44 -7.747 -3.482 -3.631 1.00 71.21 H new ATOM 0 HZ3 LYS A 44 -6.114 -3.613 -4.076 1.00 71.21 H new ATOM 171 N CYS A 45 -9.179 -0.142 1.410 1.00 34.05 N ATOM 172 CA CYS A 45 -9.528 -0.151 2.825 1.00 44.03 C ATOM 173 C CYS A 45 -11.042 -0.137 3.012 1.00 62.32 C ATOM 174 O CYS A 45 -11.551 0.380 4.006 1.00 3.04 O ATOM 175 CB CYS A 45 -8.905 1.054 3.534 1.00 2.25 C ATOM 176 SG CYS A 45 -7.193 0.784 4.093 1.00 4.33 S ATOM 0 H CYS A 45 -9.207 0.780 0.975 1.00 34.05 H new ATOM 0 HA CYS A 45 -9.133 -1.067 3.265 1.00 44.03 H new ATOM 0 HB2 CYS A 45 -8.925 1.909 2.859 1.00 2.25 H new ATOM 0 HB3 CYS A 45 -9.521 1.313 4.395 1.00 2.25 H new ATOM 0 HG CYS A 45 -6.753 1.858 4.678 1.00 4.33 H new ATOM 181 N ALA A 46 -11.757 -0.711 2.050 1.00 34.22 N ATOM 182 CA ALA A 46 -13.211 -0.767 2.108 1.00 60.41 C ATOM 183 C ALA A 46 -13.681 -1.901 3.012 1.00 64.12 C ATOM 184 O ALA A 46 -14.185 -1.666 4.111 1.00 74.00 O ATOM 185 CB ALA A 46 -13.791 -0.929 0.711 1.00 2.44 C ATOM 0 H ALA A 46 -11.351 -1.144 1.220 1.00 34.22 H new ATOM 0 HA ALA A 46 -13.568 0.172 2.530 1.00 60.41 H new ATOM 0 HB1 ALA A 46 -14.879 -0.969 0.771 1.00 2.44 H new ATOM 0 HB2 ALA A 46 -13.493 -0.082 0.093 1.00 2.44 H new ATOM 0 HB3 ALA A 46 -13.418 -1.852 0.267 1.00 2.44 H new ATOM 191 N LYS A 47 -13.514 -3.133 2.543 1.00 11.11 N ATOM 192 CA LYS A 47 -13.920 -4.306 3.309 1.00 23.14 C ATOM 193 C LYS A 47 -13.157 -4.385 4.628 1.00 32.55 C ATOM 194 O LYS A 47 -13.721 -4.746 5.661 1.00 42.01 O ATOM 195 CB LYS A 47 -13.685 -5.579 2.495 1.00 41.51 C ATOM 196 CG LYS A 47 -14.548 -6.749 2.932 1.00 11.41 C ATOM 197 CD LYS A 47 -14.194 -8.018 2.173 1.00 11.12 C ATOM 198 CE LYS A 47 -14.433 -9.259 3.020 1.00 41.21 C ATOM 199 NZ LYS A 47 -13.336 -9.480 4.002 1.00 54.32 N ATOM 0 H LYS A 47 -13.100 -3.345 1.635 1.00 11.11 H new ATOM 0 HA LYS A 47 -14.984 -4.215 3.529 1.00 23.14 H new ATOM 0 HB2 LYS A 47 -13.879 -5.368 1.443 1.00 41.51 H new ATOM 0 HB3 LYS A 47 -12.636 -5.863 2.575 1.00 41.51 H new ATOM 0 HG2 LYS A 47 -14.421 -6.916 4.002 1.00 11.41 H new ATOM 0 HG3 LYS A 47 -15.599 -6.508 2.770 1.00 11.41 H new ATOM 0 HD2 LYS A 47 -14.790 -8.077 1.263 1.00 11.12 H new ATOM 0 HD3 LYS A 47 -13.148 -7.981 1.867 1.00 11.12 H new ATOM 0 HE2 LYS A 47 -15.380 -9.160 3.550 1.00 41.21 H new ATOM 0 HE3 LYS A 47 -14.520 -10.130 2.371 1.00 41.21 H new ATOM 0 HZ1 LYS A 47 -13.536 -10.335 4.560 1.00 54.32 H new ATOM 0 HZ2 LYS A 47 -12.436 -9.600 3.496 1.00 54.32 H new ATOM 0 HZ3 LYS A 47 -13.269 -8.660 4.638 1.00 54.32 H new ATOM 213 N ASP A 48 -11.874 -4.044 4.585 1.00 0.23 N ATOM 214 CA ASP A 48 -11.035 -4.074 5.777 1.00 25.02 C ATOM 215 C ASP A 48 -9.736 -3.306 5.548 1.00 35.30 C ATOM 216 O ASP A 48 -9.356 -3.037 4.408 1.00 1.20 O ATOM 217 CB ASP A 48 -10.724 -5.519 6.172 1.00 12.01 C ATOM 218 CG ASP A 48 -10.211 -5.633 7.594 1.00 20.23 C ATOM 219 OD1 ASP A 48 -10.679 -4.861 8.456 1.00 63.11 O ATOM 220 OD2 ASP A 48 -9.343 -6.495 7.845 1.00 22.42 O ATOM 0 H ASP A 48 -11.392 -3.744 3.738 1.00 0.23 H new ATOM 0 HA ASP A 48 -11.582 -3.593 6.588 1.00 25.02 H new ATOM 0 HB2 ASP A 48 -11.624 -6.124 6.064 1.00 12.01 H new ATOM 0 HB3 ASP A 48 -9.981 -5.928 5.487 1.00 12.01 H new ATOM 225 N CYS A 49 -9.062 -2.955 6.638 1.00 34.13 N ATOM 226 CA CYS A 49 -7.807 -2.217 6.556 1.00 71.43 C ATOM 227 C CYS A 49 -6.696 -3.093 5.986 1.00 73.44 C ATOM 228 O CYS A 49 -5.915 -3.686 6.729 1.00 53.41 O ATOM 229 CB CYS A 49 -7.406 -1.699 7.939 1.00 4.00 C ATOM 230 SG CYS A 49 -8.289 -0.192 8.454 1.00 44.22 S ATOM 0 H CYS A 49 -9.364 -3.170 7.588 1.00 34.13 H new ATOM 0 HA CYS A 49 -7.955 -1.370 5.886 1.00 71.43 H new ATOM 0 HB2 CYS A 49 -7.587 -2.482 8.675 1.00 4.00 H new ATOM 0 HB3 CYS A 49 -6.335 -1.499 7.943 1.00 4.00 H new ATOM 0 HG CYS A 49 -7.883 0.166 9.636 1.00 44.22 H new ATOM 235 N VAL A 50 -6.633 -3.170 4.660 1.00 45.22 N ATOM 236 CA VAL A 50 -5.616 -3.972 3.989 1.00 51.55 C ATOM 237 C VAL A 50 -4.273 -3.253 3.969 1.00 24.50 C ATOM 238 O VAL A 50 -3.275 -3.791 3.489 1.00 2.12 O ATOM 239 CB VAL A 50 -6.029 -4.306 2.543 1.00 24.14 C ATOM 240 CG1 VAL A 50 -7.388 -4.990 2.519 1.00 11.34 C ATOM 241 CG2 VAL A 50 -6.043 -3.046 1.689 1.00 74.11 C ATOM 0 H VAL A 50 -7.274 -2.687 4.030 1.00 45.22 H new ATOM 0 HA VAL A 50 -5.520 -4.898 4.555 1.00 51.55 H new ATOM 0 HB VAL A 50 -5.295 -4.995 2.124 1.00 24.14 H new ATOM 0 HG11 VAL A 50 -7.662 -5.218 1.489 1.00 11.34 H new ATOM 0 HG12 VAL A 50 -7.340 -5.914 3.095 1.00 11.34 H new ATOM 0 HG13 VAL A 50 -8.136 -4.328 2.956 1.00 11.34 H new ATOM 0 HG21 VAL A 50 -6.337 -3.300 0.671 1.00 74.11 H new ATOM 0 HG22 VAL A 50 -6.755 -2.333 2.105 1.00 74.11 H new ATOM 0 HG23 VAL A 50 -5.048 -2.602 1.679 1.00 74.11 H new ATOM 251 N CYS A 51 -4.253 -2.033 4.495 1.00 4.42 N ATOM 252 CA CYS A 51 -3.032 -1.237 4.537 1.00 74.21 C ATOM 253 C CYS A 51 -2.050 -1.804 5.558 1.00 13.04 C ATOM 254 O CYS A 51 -1.965 -1.326 6.689 1.00 12.03 O ATOM 255 CB CYS A 51 -3.358 0.218 4.882 1.00 10.12 C ATOM 256 SG CYS A 51 -1.896 1.296 5.012 1.00 70.34 S ATOM 0 H CYS A 51 -5.069 -1.574 4.899 1.00 4.42 H new ATOM 0 HA CYS A 51 -2.569 -1.275 3.551 1.00 74.21 H new ATOM 0 HB2 CYS A 51 -4.026 0.620 4.120 1.00 10.12 H new ATOM 0 HB3 CYS A 51 -3.900 0.243 5.827 1.00 10.12 H new ATOM 0 HG CYS A 51 -2.273 2.505 5.304 1.00 70.34 H new ATOM 440 N CYS A 66 0.658 0.613 -1.035 1.00 2.41 N ATOM 441 CA CYS A 66 0.057 -0.715 -0.999 1.00 41.21 C ATOM 442 C CYS A 66 -1.461 -0.629 -1.123 1.00 14.31 C ATOM 443 O CYS A 66 -2.180 -1.547 -0.726 1.00 64.11 O ATOM 444 CB CYS A 66 0.434 -1.433 0.299 1.00 11.53 C ATOM 445 SG CYS A 66 0.665 -0.320 1.723 1.00 52.41 S ATOM 0 HA CYS A 66 0.441 -1.283 -1.846 1.00 41.21 H new ATOM 0 HB2 CYS A 66 -0.344 -2.158 0.540 1.00 11.53 H new ATOM 0 HB3 CYS A 66 1.354 -1.995 0.137 1.00 11.53 H new ATOM 0 HG CYS A 66 0.861 0.893 1.298 1.00 52.41 H new ATOM 450 N CYS A 67 -1.942 0.479 -1.675 1.00 40.43 N ATOM 451 CA CYS A 67 -3.374 0.687 -1.852 1.00 3.12 C ATOM 452 C CYS A 67 -3.656 1.490 -3.118 1.00 54.02 C ATOM 453 O CYS A 67 -4.625 2.245 -3.184 1.00 32.45 O ATOM 454 CB CYS A 67 -3.960 1.410 -0.637 1.00 10.42 C ATOM 455 SG CYS A 67 -3.866 0.457 0.913 1.00 70.04 S ATOM 0 H CYS A 67 -1.360 1.248 -2.008 1.00 40.43 H new ATOM 0 HA CYS A 67 -3.847 -0.290 -1.949 1.00 3.12 H new ATOM 0 HB2 CYS A 67 -3.435 2.355 -0.502 1.00 10.42 H new ATOM 0 HB3 CYS A 67 -5.003 1.651 -0.840 1.00 10.42 H new ATOM 0 HG CYS A 67 -3.279 -0.681 0.688 1.00 70.04 H new