Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
537025 | 2ljx RC | 17967 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ljx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.601
_Stereo_assign_list.Total_e_high_states 171.139
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 3 MET QB 99 no 5.0 16.9 0.000 0.001 0.000 2 0 no 0.057 0 0
1 3 MET QG 78 no 25.0 65.4 0.003 0.005 0.002 4 0 no 0.134 0 0
1 4 PHE QB 67 no 100.0 100.0 0.003 0.003 0.000 5 0 no 0.120 0 0
1 5 GLN QB 90 no 75.0 99.6 0.127 0.128 0.001 3 0 no 0.061 0 0
1 5 GLN QE 77 no 75.0 58.5 0.028 0.047 0.020 4 0 no 0.276 0 0
1 6 ASP QB 76 no 100.0 98.6 0.136 0.138 0.002 4 0 no 0.091 0 0
1 7 PRO QB 98 no 80.0 24.9 0.008 0.031 0.023 2 0 no 0.310 0 0
1 7 PRO QD 97 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.166 0 0
1 7 PRO QG 104 no 100.0 100.0 0.497 0.497 0.000 1 0 no 0.036 0 0
1 8 GLN QB 92 no 100.0 99.8 0.639 0.641 0.001 3 1 no 0.157 0 0
1 8 GLN QE 102 no 40.0 100.0 0.057 0.057 0.000 2 1 no 0.024 0 0
1 9 GLU QB 75 no 20.0 25.9 0.004 0.014 0.011 4 0 no 0.270 0 0
1 9 GLU QG 89 no 55.0 47.9 0.008 0.017 0.009 3 0 no 0.227 0 0
1 11 PRO QB 74 no 90.0 68.7 0.013 0.019 0.006 4 0 no 0.148 0 0
1 11 PRO QD 13 no 100.0 96.8 0.991 1.024 0.033 14 2 no 0.231 0 0
1 12 ARG QB 73 no 100.0 98.3 0.007 0.007 0.000 4 0 no 0.134 0 0
1 12 ARG QG 88 no 60.0 62.2 0.032 0.052 0.019 3 0 no 0.194 0 0
1 13 LYS QB 71 no 95.0 44.0 0.013 0.030 0.017 5 2 no 0.163 0 0
1 13 LYS QG 91 no 70.0 99.7 1.281 1.284 0.003 3 1 no 0.121 0 0
1 14 LEU QD 2 no 100.0 99.7 10.868 10.903 0.035 30 7 no 0.145 0 0
1 15 PRO QB 87 no 100.0 99.3 2.240 2.256 0.016 3 0 no 0.146 0 0
1 15 PRO QD 32 no 100.0 100.0 0.007 0.007 0.000 9 3 no 0.108 0 0
1 16 GLN QB 72 no 55.0 98.6 0.131 0.133 0.002 4 0 no 0.078 0 0
1 16 GLN QE 81 no 55.0 95.8 0.079 0.083 0.004 4 2 no 0.143 0 0
1 16 GLN QG 70 no 45.0 89.5 0.018 0.020 0.002 5 1 no 0.093 0 0
1 17 LEU QB 26 no 100.0 100.0 0.032 0.032 0.000 10 3 no 0.231 0 0
1 17 LEU QD 11 no 100.0 99.6 9.632 9.668 0.036 15 4 no 0.172 0 0
1 18 CYS QB 12 no 100.0 99.7 2.438 2.446 0.008 14 0 no 0.088 0 0
1 20 GLU QB 30 no 100.0 99.4 2.739 2.755 0.016 9 2 no 0.165 0 0
1 20 GLU QG 40 no 95.0 86.1 0.163 0.190 0.026 8 2 no 0.186 0 0
1 21 LEU QB 14 no 100.0 81.1 0.082 0.101 0.019 12 3 no 0.169 0 0
1 21 LEU QD 7 no 100.0 99.8 15.316 15.339 0.024 22 7 no 0.186 0 0
1 22 GLN QB 86 no 100.0 99.8 2.972 2.978 0.005 3 0 no 0.090 0 0
1 22 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ILE QG 20 no 100.0 52.6 0.060 0.115 0.054 10 0 no 0.215 0 0
1 26 HIS QB 48 no 100.0 100.0 0.021 0.021 0.000 7 0 no 0.128 0 0
1 27 ASP QB 29 no 100.0 99.6 2.040 2.047 0.007 9 0 no 0.110 0 0
1 28 ILE QG 44 no 100.0 99.8 0.015 0.015 0.000 8 3 no 0.151 0 0
1 29 ILE QG 58 no 100.0 99.3 0.005 0.005 0.000 6 0 no 0.082 0 0
1 30 LEU QB 25 no 100.0 100.0 0.605 0.605 0.000 10 3 no 0.003 0 0
1 30 LEU QD 5 no 100.0 99.5 18.335 18.432 0.097 25 9 no 0.320 0 0
1 31 GLU QB 21 no 100.0 93.6 1.702 1.819 0.117 10 1 no 0.269 0 0
1 32 CYS QB 15 no 40.0 84.0 0.030 0.036 0.006 11 1 no 0.115 0 0
1 33 VAL QG 3 no 100.0 98.7 8.858 8.976 0.118 30 8 no 0.283 0 0
1 34 TYR QB 85 no 100.0 100.0 0.159 0.159 0.000 3 0 no 0.000 0 0
1 35 CYS QB 69 no 55.0 99.0 0.504 0.509 0.005 5 1 no 0.176 0 0
1 36 LYS QD 68 no 85.0 98.7 0.302 0.306 0.004 5 1 no 0.116 0 0
1 36 LYS QG 51 no 80.0 68.6 0.085 0.124 0.039 7 1 no 0.254 0 0
1 37 GLN QB 39 no 75.0 77.9 0.142 0.183 0.040 8 2 no 0.282 0 0
1 37 GLN QE 43 no 100.0 98.3 1.793 1.825 0.032 8 3 no 0.308 0 0
1 38 GLN QB 80 no 75.0 84.6 0.139 0.164 0.025 4 2 no 0.263 0 0
1 38 GLN QE 34 no 100.0 99.9 0.369 0.369 0.000 9 4 no 0.051 0 0
1 38 GLN QG 16 no 100.0 95.0 0.340 0.358 0.018 11 2 no 0.202 0 0
1 39 LEU QB 45 no 100.0 85.0 0.270 0.318 0.048 8 5 no 0.236 0 0
1 39 LEU QD 1 no 100.0 100.0 19.966 19.967 0.001 39 12 no 0.058 0 0
1 40 LEU QB 24 no 85.0 53.3 0.008 0.016 0.007 10 3 no 0.239 0 0
1 40 LEU QD 18 no 100.0 99.7 2.228 2.235 0.006 11 4 no 0.105 0 0
1 41 ARG QB 84 no 50.0 98.4 0.009 0.009 0.000 3 0 no 0.049 0 0
1 42 ARG QB 57 no 70.0 91.1 0.105 0.116 0.010 6 0 no 0.128 0 0
1 43 GLU QB 38 no 100.0 91.0 0.059 0.064 0.006 8 2 no 0.111 0 0
1 43 GLU QG 10 no 90.0 99.4 1.650 1.659 0.009 16 6 no 0.132 0 0
1 44 VAL QG 9 no 100.0 99.7 3.923 3.937 0.014 16 4 no 0.149 0 0
1 46 ASP QB 47 no 100.0 92.7 1.011 1.090 0.079 7 0 no 0.332 0 0
1 47 PHE QB 52 no 100.0 96.5 0.134 0.139 0.005 7 3 no 0.098 0 0
1 49 ARG QB 50 no 100.0 99.4 1.866 1.879 0.012 7 1 no 0.156 0 0
1 49 ARG QG 56 no 95.0 100.0 0.435 0.435 0.000 6 0 no 0.000 0 0
1 50 ARG QB 19 no 100.0 98.6 0.329 0.334 0.005 11 5 no 0.069 0 0
1 50 ARG QD 35 no 10.0 77.1 0.066 0.085 0.019 9 6 no 0.208 0 0
1 50 ARG QG 60 no 100.0 99.9 1.697 1.698 0.001 6 1 no 0.060 0 0
1 51 ASP QB 95 no 20.0 63.0 0.002 0.002 0.001 2 0 no 0.068 0 0
1 52 LEU QB 22 no 100.0 99.2 0.063 0.063 0.000 10 2 no 0.087 0 0
1 52 LEU QD 6 no 100.0 99.8 6.211 6.227 0.015 23 9 no 0.208 0 0
1 53 CYS QB 55 no 100.0 100.0 1.885 1.886 0.001 6 0 no 0.077 0 0
1 54 ILE QG 66 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.069 0 0
1 55 VAL QG 31 no 100.0 99.6 2.801 2.813 0.012 9 3 no 0.167 0 0
1 56 TYR QB 65 no 100.0 99.9 0.640 0.640 0.001 5 0 no 0.042 0 0
1 57 ARG QB 59 no 100.0 99.8 1.945 1.949 0.004 6 1 no 0.094 0 0
1 57 ARG QG 23 no 100.0 97.0 2.547 2.625 0.078 10 3 no 0.275 0 0
1 58 ASP QB 79 no 80.0 99.8 1.138 1.140 0.002 4 1 no 0.084 0 0
1 59 GLY QA 103 no 35.0 15.9 0.001 0.007 0.006 2 2 no 0.108 0 0
1 60 ASN QB 42 no 100.0 99.4 0.991 0.998 0.006 8 3 no 0.098 0 0
1 60 ASN QD 27 no 100.0 97.3 0.521 0.535 0.014 10 5 no 0.121 0 0
1 61 PRO QB 49 no 100.0 98.6 0.011 0.011 0.000 7 1 no 0.195 0 0
1 61 PRO QD 83 no 95.0 55.3 0.010 0.018 0.008 3 0 no 0.158 0 0
1 61 PRO QG 54 no 100.0 98.4 1.820 1.850 0.030 6 0 no 0.216 0 0
1 62 TYR QB 8 no 100.0 94.3 1.571 1.666 0.095 17 5 no 0.329 0 0
1 64 VAL QG 4 no 100.0 99.6 16.726 16.801 0.076 27 7 no 0.266 0 0
1 65 CYS QB 17 no 100.0 99.8 2.277 2.282 0.005 11 3 no 0.100 0 0
1 66 ASP QB 61 no 100.0 99.4 1.156 1.163 0.007 6 2 no 0.132 0 0
1 67 LYS QB 46 no 100.0 98.8 0.423 0.428 0.005 7 0 no 0.128 0 0
1 67 LYS QG 64 no 20.0 24.8 0.003 0.013 0.010 5 0 no 0.234 0 0
1 68 CYS QB 41 no 95.0 56.6 0.005 0.009 0.004 8 3 no 0.248 0 0
1 69 LEU QB 37 no 90.0 99.7 0.244 0.245 0.001 8 2 no 0.064 0 0
1 69 LEU QD 33 no 100.0 96.3 1.400 1.453 0.053 9 4 no 0.282 0 0
1 71 PHE QB 63 no 100.0 100.0 0.045 0.045 0.000 5 0 no 0.218 0 0
1 72 TYR QB 82 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.130 0 0
1 74 LYS QB 94 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.081 0 0
1 74 LYS QG 53 no 100.0 99.9 0.674 0.675 0.000 6 0 no 0.058 0 0
1 75 ILE QG 28 no 100.0 99.9 2.148 2.150 0.002 9 0 no 0.119 0 0
1 77 GLU QB 101 no 75.0 100.0 0.057 0.057 0.000 2 1 no 0.018 0 0
1 77 GLU QG 100 no 55.0 99.9 0.057 0.057 0.000 2 1 no 0.030 0 0
1 78 TYR QB 62 no 90.0 96.3 0.046 0.048 0.002 5 0 no 0.087 0 0
1 80 HIS QB 36 no 100.0 98.4 2.250 2.286 0.036 8 0 no 0.191 0 0
1 81 TYR QB 93 no 30.0 96.9 0.033 0.034 0.001 2 0 no 0.095 0 0
stop_
save_