NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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425509 |
2gle   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gle
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_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 0.423
_Stereo_assign_list.Total_e_high_states 284.014
_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 61 no 100.0 99.9 0.830 0.830 0.001 9 1 no 0.079 0 0
1 3 MET QG 55 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.090 0 0
1 4 VAL QG 2 no 100.0 99.8 25.741 25.784 0.043 57 24 no 0.306 0 0
1 5 HIS QB 59 no 100.0 100.0 2.781 2.782 0.001 9 0 no 0.035 0 0
1 6 GLU QB 67 no 100.0 100.0 2.090 2.091 0.001 8 1 no 0.066 0 0
1 6 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 8 SER QB 77 no 95.0 0.0 0.000 0.004 0.004 6 0 no 0.150 0 0
1 9 VAL QG 6 no 100.0 100.0 12.853 12.859 0.006 32 5 no 0.158 0 0
1 10 GLN QB 58 no 100.0 99.9 3.498 3.501 0.003 9 0 no 0.107 0 0
1 10 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QB 10 no 100.0 100.0 6.214 6.216 0.002 24 3 no 0.155 0 0
1 11 GLN QE 42 no 100.0 99.8 1.932 1.936 0.004 14 4 no 0.125 0 0
1 12 VAL QG 4 no 100.0 100.0 25.733 25.735 0.002 42 12 no 0.066 0 0
1 13 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 15 TRP QB 16 no 100.0 100.0 3.748 3.748 0.000 21 4 no 0.010 0 0
1 16 LEU QB 8 no 100.0 99.9 8.420 8.428 0.008 30 7 no 0.113 0 0
1 16 LEU QD 1 no 100.0 100.0 28.351 28.354 0.004 65 21 no 0.073 0 0
1 17 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 19 LEU QB 30 no 100.0 99.4 1.424 1.433 0.009 17 4 no 0.150 0 0
1 19 LEU QD 13 no 100.0 0.0 0.000 0.009 0.009 24 12 no 0.133 0 0
1 20 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QB 15 no 100.0 99.9 3.844 3.848 0.004 22 7 no 0.102 0 0
1 21 LEU QD 7 no 100.0 99.9 10.176 10.189 0.013 32 8 no 0.156 0 0
1 23 GLN QB 68 no 100.0 99.6 0.930 0.934 0.004 8 2 no 0.125 0 0
1 23 GLN QE 41 no 100.0 99.7 4.325 4.340 0.014 15 9 no 0.167 0 0
1 23 GLN QG 34 no 100.0 99.8 2.788 2.794 0.006 16 4 no 0.158 0 0
1 24 TYR QB 36 no 100.0 99.8 4.671 4.681 0.011 16 8 no 0.111 0 0
1 25 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.023 0 0
1 27 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 PHE QB 11 no 100.0 100.0 5.882 5.882 0.001 24 6 no 0.050 0 0
1 31 GLN QB 74 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.082 0 0
1 31 GLN QE 31 no 100.0 100.0 4.919 4.921 0.001 16 2 no 0.101 0 0
1 31 GLN QG 22 no 100.0 99.8 4.616 4.625 0.009 19 2 no 0.129 0 0
1 32 ASN QB 69 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.063 0 0
1 32 ASN QD 43 no 100.0 99.8 1.181 1.183 0.002 14 5 no 0.063 0 0
1 33 ILE QG 40 no 100.0 100.0 1.186 1.186 0.000 15 3 no 0.045 0 0
1 34 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLY QA 9 no 100.0 100.0 3.655 3.655 0.000 29 12 no 0.025 0 0
1 36 GLU QB 48 no 100.0 100.0 3.000 3.000 0.000 12 3 no 0.059 0 0
1 36 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLN QB 24 no 100.0 99.7 0.753 0.756 0.002 19 6 no 0.073 0 0
1 37 GLN QE 20 no 100.0 99.8 1.788 1.791 0.003 20 8 no 0.090 0 0
1 37 GLN QG 27 no 100.0 99.8 1.568 1.571 0.003 18 4 no 0.085 0 0
1 38 LEU QB 25 no 100.0 100.0 1.627 1.628 0.000 19 10 no 0.044 0 0
1 38 LEU QD 3 no 100.0 100.0 22.897 22.905 0.008 54 17 no 0.119 0 0
1 39 LEU QB 63 no 100.0 100.0 0.610 0.610 0.000 9 2 no 0.000 0 0
1 39 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 40 GLN QB 80 no 100.0 100.0 0.457 0.457 0.000 6 2 no 0.002 0 0
1 40 GLN QE 18 no 100.0 99.7 2.114 2.120 0.005 21 13 no 0.082 0 0
1 40 GLN QG 54 no 100.0 99.9 2.335 2.337 0.002 11 3 no 0.075 0 0
1 41 LEU QB 45 no 100.0 100.0 3.459 3.459 0.000 13 2 no 0.036 0 0
1 41 LEU QD 73 no 100.0 0.0 0.000 0.033 0.033 6 0 no 0.201 0 0
1 43 GLY QA 17 no 100.0 99.7 4.174 4.184 0.011 21 7 no 0.120 0 0
1 44 ASN QB 44 no 100.0 99.2 0.824 0.830 0.006 13 2 no 0.141 0 0
1 45 LYS QB 38 no 100.0 99.9 1.499 1.500 0.001 15 1 no 0.057 0 0
1 45 LYS QG 23 no 100.0 99.4 2.779 2.796 0.017 19 4 no 0.141 0 0
1 46 LEU QB 12 no 100.0 99.8 1.668 1.672 0.004 24 11 no 0.094 0 0
1 46 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.040 0 0
1 47 LYS QG 62 no 100.0 100.0 1.116 1.116 0.000 9 2 no 0.000 0 0
1 49 LEU QB 19 no 100.0 99.9 2.920 2.923 0.002 20 5 no 0.072 0 0
1 49 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.032 0 0
1 50 GLY QA 66 no 100.0 100.0 0.385 0.385 0.000 8 1 no 0.021 0 0
1 51 MET QB 46 no 100.0 99.7 3.408 3.417 0.010 12 0 no 0.192 0 0
1 53 SER QB 87 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.140 0 0
1 55 GLN QB 86 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 56 ASP QB 64 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 57 ARG QB 60 no 100.0 100.0 0.491 0.491 0.000 9 1 no 0.021 0 0
1 57 ARG QD 14 no 100.0 99.7 2.292 2.299 0.007 24 13 no 0.175 0 0
1 57 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LEU QB 33 no 100.0 99.6 0.744 0.747 0.003 16 4 no 0.114 0 0
1 59 LEU QD 51 no 100.0 0.0 0.000 0.009 0.009 12 10 no 0.142 0 0
1 60 VAL QG 5 no 100.0 99.9 27.627 27.655 0.028 32 4 no 0.175 0 0
1 61 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 62 LYS QG 72 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.092 0 0
1 63 LYS QB 39 no 100.0 99.9 2.861 2.863 0.002 15 2 no 0.071 0 0
1 63 LYS QD 79 no 100.0 100.0 1.331 1.331 0.000 6 2 no 0.011 0 0
1 63 LYS QE 21 no 100.0 98.3 3.045 3.097 0.051 20 11 no 0.249 0 0
1 63 LYS QG 28 no 100.0 100.0 1.808 1.808 0.001 18 7 no 0.052 0 0
1 64 LEU QB 53 no 100.0 99.9 2.226 2.229 0.002 11 2 no 0.063 0 0
1 64 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 65 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 65 LYS QG 37 no 100.0 99.9 2.014 2.016 0.001 15 1 no 0.065 0 0
1 66 GLU QB 65 no 100.0 100.0 0.761 0.761 0.000 8 1 no 0.024 0 0
1 66 GLU QG 29 no 100.0 98.6 0.706 0.716 0.010 17 3 no 0.155 0 0
1 67 MET QB 90 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.064 0 0
1 67 MET QG 81 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.095 0 0
1 68 LYS QB 71 no 100.0 99.2 0.767 0.773 0.006 6 0 no 0.134 0 0
1 68 LYS QG 52 no 100.0 100.0 1.721 1.721 0.000 11 0 no 0.011 0 0
1 69 MET QG 70 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.099 0 0
1 71 LEU QB 32 no 100.0 99.9 3.515 3.518 0.003 16 4 no 0.090 0 0
1 71 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 72 GLU QG 57 no 100.0 97.6 0.513 0.526 0.012 9 0 no 0.154 0 0
1 73 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
stop_
save_
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