USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 69 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 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.323 K(o=-0.32,f=-1.6) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.108 X(o=-0.11,f=-0.27) USER MOD Single : A 15 ASN : amide:sc= 0.633 K(o=0.63,f=-0.0089) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 3.950 -2.354 0.215 1.00 0.67 N ATOM 74 CA CYS A 5 2.626 -1.738 0.116 1.00 0.59 C ATOM 75 C CYS A 5 1.628 -2.294 1.130 1.00 0.48 C ATOM 76 O CYS A 5 0.820 -1.546 1.675 1.00 0.51 O ATOM 77 CB CYS A 5 2.065 -1.905 -1.297 1.00 0.74 C ATOM 78 SG CYS A 5 0.478 -1.049 -1.570 1.00 1.22 S ATOM 0 HA CYS A 5 2.763 -0.681 0.344 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.796 -1.531 -2.014 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.933 -2.967 -1.501 1.00 0.74 H new ATOM 83 N CYS A 6 1.697 -3.591 1.405 1.00 0.47 N ATOM 84 CA CYS A 6 0.727 -4.224 2.293 1.00 0.51 C ATOM 85 C CYS A 6 0.994 -3.822 3.741 1.00 0.37 C ATOM 86 O CYS A 6 0.098 -3.844 4.587 1.00 0.47 O ATOM 87 CB CYS A 6 0.767 -5.748 2.146 1.00 0.67 C ATOM 88 SG CYS A 6 -0.644 -6.600 2.922 1.00 0.93 S ATOM 0 H CYS A 6 2.407 -4.221 1.031 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.269 -3.881 2.012 1.00 0.51 H new ATOM 0 HB2 CYS A 6 0.793 -6.001 1.086 1.00 0.67 H new ATOM 0 HB3 CYS A 6 1.692 -6.122 2.586 1.00 0.67 H new ATOM 0 HG CYS A 6 -0.527 -7.883 2.746 1.00 0.93 H new ATOM 93 N SER A 7 2.228 -3.440 4.017 1.00 0.26 N ATOM 94 CA SER A 7 2.595 -2.936 5.327 1.00 0.30 C ATOM 95 C SER A 7 2.454 -1.426 5.350 1.00 0.25 C ATOM 96 O SER A 7 2.079 -0.837 6.361 1.00 0.36 O ATOM 97 CB SER A 7 4.043 -3.277 5.646 1.00 0.42 C ATOM 98 OG SER A 7 4.247 -3.420 7.044 1.00 1.13 O ATOM 0 H SER A 7 2.996 -3.470 3.347 1.00 0.26 H new ATOM 0 HA SER A 7 1.937 -3.397 6.064 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.320 -4.202 5.140 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.696 -2.494 5.260 1.00 0.42 H new ATOM 0 HG SER A 7 5.186 -3.641 7.217 1.00 1.13 H new ATOM 104 N ASN A 8 2.734 -0.817 4.207 1.00 0.17 N ATOM 105 CA ASN A 8 2.907 0.617 4.120 1.00 0.19 C ATOM 106 C ASN A 8 1.561 1.326 4.111 1.00 0.15 C ATOM 107 O ASN A 8 0.833 1.273 3.115 1.00 0.13 O ATOM 108 CB ASN A 8 3.694 0.971 2.854 1.00 0.28 C ATOM 109 CG ASN A 8 3.875 2.468 2.658 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.880 3.242 3.614 1.00 1.79 O ATOM 111 ND2 ASN A 8 4.038 2.884 1.410 1.00 1.48 N ATOM 0 H ASN A 8 2.846 -1.306 3.319 1.00 0.17 H new ATOM 0 HA ASN A 8 3.464 0.950 4.996 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.674 0.496 2.899 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.179 0.558 1.987 1.00 0.28 H new ATOM 0 HD21 ASN A 8 4.174 3.876 1.217 1.00 1.48 H new ATOM 0 HD22 ASN A 8 4.028 2.212 0.643 1.00 1.48 H new ATOM 118 N PRO A 9 1.223 2.015 5.212 1.00 0.21 N ATOM 119 CA PRO A 9 -0.056 2.708 5.369 1.00 0.25 C ATOM 120 C PRO A 9 -0.298 3.719 4.258 1.00 0.22 C ATOM 121 O PRO A 9 -1.435 3.954 3.850 1.00 0.26 O ATOM 122 CB PRO A 9 0.114 3.417 6.714 1.00 0.36 C ATOM 123 CG PRO A 9 1.079 2.589 7.447 1.00 0.76 C ATOM 124 CD PRO A 9 2.068 2.188 6.407 1.00 0.32 C ATOM 0 HA PRO A 9 -0.910 2.032 5.326 1.00 0.25 H new ATOM 0 HB2 PRO A 9 0.483 4.434 6.583 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -0.834 3.488 7.248 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.552 3.147 8.255 1.00 0.76 H new ATOM 0 HG3 PRO A 9 0.599 1.721 7.898 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.831 2.952 6.257 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.587 1.267 6.674 1.00 0.32 H new ATOM 132 N ALA A 10 0.785 4.295 3.760 1.00 0.23 N ATOM 133 CA ALA A 10 0.708 5.294 2.706 1.00 0.28 C ATOM 134 C ALA A 10 0.314 4.678 1.365 1.00 0.20 C ATOM 135 O ALA A 10 -0.252 5.360 0.514 1.00 0.22 O ATOM 136 CB ALA A 10 2.034 6.026 2.575 1.00 0.41 C ATOM 0 H ALA A 10 1.733 4.086 4.071 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.070 6.004 2.985 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.962 6.771 1.782 1.00 0.41 H new ATOM 0 HB2 ALA A 10 2.271 6.520 3.517 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.821 5.312 2.332 1.00 0.41 H new ATOM 142 N CYS A 11 0.588 3.388 1.172 1.00 0.16 N ATOM 143 CA CYS A 11 0.344 2.778 -0.118 1.00 0.19 C ATOM 144 C CYS A 11 -1.040 2.251 -0.049 1.00 0.16 C ATOM 145 O CYS A 11 -1.880 2.455 -0.926 1.00 0.21 O ATOM 146 CB CYS A 11 1.315 1.638 -0.410 1.00 0.27 C ATOM 147 SG CYS A 11 1.030 0.847 -2.031 1.00 0.58 S ATOM 0 H CYS A 11 0.971 2.763 1.881 1.00 0.16 H new ATOM 0 HA CYS A 11 0.482 3.507 -0.917 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.335 2.020 -0.374 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.228 0.886 0.374 1.00 0.27 H new ATOM 152 N ARG A 12 -1.231 1.570 1.060 1.00 0.16 N ATOM 153 CA ARG A 12 -2.488 1.052 1.482 1.00 0.20 C ATOM 154 C ARG A 12 -3.627 2.054 1.330 1.00 0.16 C ATOM 155 O ARG A 12 -4.749 1.678 0.998 1.00 0.16 O ATOM 156 CB ARG A 12 -2.329 0.636 2.922 1.00 0.26 C ATOM 157 CG ARG A 12 -1.979 -0.825 3.082 1.00 0.41 C ATOM 158 CD ARG A 12 -1.083 -1.052 4.281 1.00 0.64 C ATOM 159 NE ARG A 12 -1.683 -0.574 5.526 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.575 -1.202 6.697 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.948 -2.373 6.775 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.121 -0.669 7.783 1.00 3.00 N ATOM 0 H ARG A 12 -0.474 1.360 1.711 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.761 0.208 0.849 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.551 1.243 3.385 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.255 0.842 3.458 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.893 -1.409 3.193 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.480 -1.182 2.181 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.865 -2.116 4.371 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.132 -0.544 4.121 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.218 0.294 5.497 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.547 -2.794 5.937 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.868 -2.850 7.673 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -2.621 0.218 7.720 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -2.041 -1.146 8.681 1.00 3.00 H new ATOM 176 N TYR A 13 -3.323 3.326 1.563 1.00 0.18 N ATOM 177 CA TYR A 13 -4.282 4.405 1.420 1.00 0.22 C ATOM 178 C TYR A 13 -4.974 4.375 0.054 1.00 0.23 C ATOM 179 O TYR A 13 -6.145 4.734 -0.066 1.00 0.31 O ATOM 180 CB TYR A 13 -3.555 5.729 1.623 1.00 0.29 C ATOM 181 CG TYR A 13 -4.408 6.940 1.429 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.363 7.302 2.354 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.234 7.727 0.316 1.00 0.56 C ATOM 184 CE1 TYR A 13 -6.137 8.429 2.168 1.00 0.89 C ATOM 185 CE2 TYR A 13 -4.994 8.849 0.116 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.946 9.203 1.045 1.00 0.89 C ATOM 187 OH TYR A 13 -6.709 10.332 0.850 1.00 1.11 O ATOM 0 H TYR A 13 -2.397 3.635 1.858 1.00 0.18 H new ATOM 0 HA TYR A 13 -5.063 4.285 2.171 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -3.140 5.750 2.631 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.714 5.777 0.931 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.508 6.696 3.236 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.485 7.456 -0.414 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.886 8.702 2.897 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -4.847 9.453 -0.767 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.446 10.763 0.010 1.00 1.11 H new ATOM 197 N ASN A 14 -4.256 3.928 -0.970 1.00 0.24 N ATOM 198 CA ASN A 14 -4.794 3.913 -2.320 1.00 0.34 C ATOM 199 C ASN A 14 -4.961 2.471 -2.762 1.00 0.32 C ATOM 200 O ASN A 14 -5.483 2.170 -3.832 1.00 0.46 O ATOM 201 CB ASN A 14 -3.852 4.673 -3.264 1.00 0.48 C ATOM 202 CG ASN A 14 -4.365 4.759 -4.691 1.00 1.36 C ATOM 203 OD1 ASN A 14 -4.061 3.906 -5.528 1.00 2.20 O ATOM 204 ND2 ASN A 14 -5.134 5.795 -4.982 1.00 2.15 N ATOM 0 H ASN A 14 -3.303 3.573 -0.889 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.765 4.407 -2.345 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -3.701 5.682 -2.879 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -2.878 4.183 -3.265 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -5.499 5.910 -5.928 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -5.363 6.479 -4.261 1.00 2.15 H new ATOM 211 N ASN A 15 -4.538 1.578 -1.885 1.00 0.21 N ATOM 212 CA ASN A 15 -4.352 0.184 -2.235 1.00 0.29 C ATOM 213 C ASN A 15 -4.827 -0.742 -1.126 1.00 0.28 C ATOM 214 O ASN A 15 -4.034 -1.435 -0.493 1.00 0.47 O ATOM 215 CB ASN A 15 -2.879 -0.040 -2.484 1.00 0.39 C ATOM 216 CG ASN A 15 -2.402 0.537 -3.803 1.00 1.32 C ATOM 217 OD1 ASN A 15 -2.520 -0.095 -4.852 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.840 1.735 -3.760 1.00 1.75 N ATOM 0 H ASN A 15 -4.315 1.799 -0.914 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.941 -0.042 -3.124 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.307 0.408 -1.671 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.673 -1.110 -2.467 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -1.487 2.164 -4.616 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -1.760 2.229 -2.871 1.00 1.75 H new