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 |
|
|
649927 |
6kg9   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6kg9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_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 0.483
_Stereo_assign_list.Total_e_high_states 169.298
_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 4 SER QB 80 no 60.0 99.5 0.103 0.104 0.001 7 0 no 0.087 0 0
1 5 ASN QB 75 no 25.0 99.8 0.017 0.017 0.000 13 6 no 0.019 0 0
1 5 ASN QD 79 no 85.0 99.8 0.204 0.204 0.000 10 6 no 0.088 0 0
1 7 ILE QG 47 no 100.0 100.0 0.802 0.802 0.000 29 17 no 0.030 0 0
1 8 LEU QB 45 no 100.0 99.9 3.534 3.536 0.002 30 11 no 0.053 0 0
1 8 LEU QD 13 no 100.0 99.9 10.434 10.443 0.008 50 24 no 0.095 0 0
1 9 GLY QA 20 no 100.0 99.9 2.187 2.189 0.003 45 32 no 0.098 0 0
1 10 ASP QB 18 no 100.0 98.6 0.263 0.266 0.004 45 23 no 0.108 0 0
1 11 LEU QB 15 no 100.0 83.5 0.058 0.069 0.011 49 32 no 0.104 0 0
1 11 LEU QD 1 no 100.0 99.6 2.696 2.706 0.010 88 63 no 0.104 0 0
1 12 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 29 23 no 0.000 0 0
1 12 ASN QD 43 no 100.0 81.4 0.071 0.087 0.016 31 20 no 0.150 0 0
1 13 ASP QB 61 no 15.0 98.2 0.091 0.093 0.002 22 12 no 0.064 0 0
1 14 ASP QB 64 no 100.0 99.7 1.874 1.880 0.005 21 10 no 0.108 0 0
1 15 GLY QA 63 no 100.0 99.7 1.865 1.871 0.006 21 9 no 0.102 0 0
1 16 VAL QG 58 no 100.0 99.9 9.849 9.856 0.006 23 13 no 0.102 0 0
1 17 VAL QG 22 no 100.0 100.0 18.204 18.206 0.002 43 20 no 0.071 0 0
1 18 ASN QB 29 no 100.0 99.6 1.510 1.517 0.006 40 28 no 0.110 0 0
1 18 ASN QD 36 no 100.0 98.9 0.880 0.890 0.010 36 23 no 0.147 0 0
1 19 GLY QA 27 no 100.0 99.1 0.811 0.818 0.007 41 19 no 0.091 0 0
1 20 ARG QB 44 no 100.0 99.0 0.512 0.517 0.005 31 21 no 0.089 0 0
1 20 ARG QD 37 no 100.0 60.7 0.001 0.002 0.001 35 18 no 0.058 0 0
1 20 ARG QG 56 no 100.0 99.9 5.307 5.311 0.004 24 16 no 0.075 0 0
1 21 ASP QB 11 no 100.0 95.8 0.099 0.103 0.004 53 28 no 0.073 0 0
1 22 ILE QG 54 no 100.0 99.2 2.319 2.336 0.018 27 15 no 0.104 0 0
1 23 VAL QG 26 no 100.0 99.9 21.306 21.317 0.012 42 21 no 0.089 0 0
1 24 MET QB 19 no 100.0 98.4 0.668 0.678 0.011 45 31 no 0.126 0 0
1 24 MET QG 28 no 100.0 99.1 0.375 0.379 0.003 41 29 no 0.080 0 0
1 25 MET QB 8 no 100.0 99.3 2.252 2.269 0.016 56 41 no 0.126 0 0
1 25 MET QG 16 no 100.0 95.5 0.098 0.102 0.005 49 33 no 0.100 0 0
1 26 ARG QD 70 no 45.0 35.9 0.002 0.004 0.003 18 13 no 0.082 0 0
1 26 ARG QG 40 no 100.0 99.7 0.453 0.455 0.001 33 18 no 0.062 0 0
1 27 GLN QB 5 no 100.0 99.8 3.425 3.433 0.007 60 46 no 0.109 0 0
1 27 GLN QE 48 no 100.0 97.7 0.390 0.399 0.009 29 18 no 0.143 0 0
1 27 GLN QG 14 no 100.0 98.6 0.721 0.732 0.010 50 36 no 0.126 0 0
1 28 TYR QB 21 no 100.0 98.2 1.158 1.180 0.022 44 23 no 0.176 0 0
1 29 LEU QB 31 no 100.0 99.4 0.924 0.929 0.005 38 17 no 0.098 0 0
1 29 LEU QD 30 no 100.0 98.9 0.319 0.322 0.004 39 29 no 0.072 0 0
1 31 GLY QA 68 no 100.0 96.4 0.150 0.155 0.006 18 3 no 0.094 0 0
1 32 LYS QB 17 no 100.0 95.0 0.326 0.343 0.017 47 30 no 0.143 0 0
1 32 LYS QE 81 no 25.0 98.5 0.002 0.002 0.000 2 1 no 0.017 0 0
1 32 LYS QG 76 no 100.0 98.4 0.411 0.418 0.007 13 8 no 0.127 0 0
1 34 VAL QG 10 no 100.0 99.9 5.113 5.120 0.007 53 28 no 0.109 0 0
1 36 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 37 ILE QG 38 no 100.0 98.2 1.015 1.033 0.018 34 11 no 0.148 0 0
1 38 ASP QB 32 no 90.0 70.1 0.003 0.005 0.001 37 16 no 0.082 0 0
1 39 LYS QB 52 no 95.0 100.0 0.173 0.173 0.000 27 13 no 0.012 0 0
1 39 LYS QG 41 no 100.0 98.6 0.601 0.609 0.008 33 19 no 0.142 0 0
1 40 ASN QB 62 no 60.0 51.2 0.005 0.010 0.005 22 16 no 0.084 0 0
1 40 ASN QD 71 no 100.0 99.9 1.042 1.042 0.001 17 5 no 0.094 0 0
1 42 LEU QB 12 no 100.0 98.8 0.570 0.577 0.007 52 35 no 0.127 0 0
1 42 LEU QD 6 no 100.0 99.9 15.182 15.191 0.009 58 26 no 0.087 0 0
1 43 ASP QB 51 no 100.0 99.8 3.335 3.341 0.006 27 13 no 0.098 0 0
1 44 ILE QG 2 no 100.0 98.8 0.979 0.991 0.012 64 40 no 0.131 0 0
1 45 ASN QB 46 no 100.0 99.7 0.567 0.568 0.002 29 15 no 0.062 0 0
1 45 ASN QD 39 no 100.0 99.4 0.806 0.810 0.005 34 19 no 0.096 0 0
1 47 ASP QB 74 no 100.0 100.0 0.236 0.236 0.000 13 2 no 0.003 0 0
1 48 GLY QA 65 no 100.0 100.0 0.001 0.001 0.000 20 4 no 0.053 0 0
1 50 VAL QG 3 no 100.0 98.6 2.137 2.167 0.030 62 41 no 0.170 0 0
1 51 ASN QB 49 no 100.0 100.0 2.300 2.301 0.001 29 19 no 0.056 0 0
1 51 ASN QD 53 no 100.0 93.1 0.174 0.186 0.013 27 14 no 0.140 0 0
1 52 GLY QA 34 no 100.0 90.0 0.003 0.004 0.000 37 24 no 0.076 0 0
1 53 ARG QB 59 no 100.0 97.9 0.062 0.063 0.001 23 15 no 0.063 0 0
1 53 ARG QG 42 no 100.0 98.9 0.612 0.618 0.007 33 21 no 0.123 0 0
1 54 ASP QB 4 no 100.0 99.9 6.228 6.236 0.008 60 25 no 0.098 0 0
1 55 LEU QB 23 no 100.0 100.0 0.300 0.300 0.000 43 25 no 0.022 0 0
1 55 LEU QD 24 no 100.0 99.0 0.615 0.621 0.006 43 31 no 0.100 0 0
1 56 MET QB 69 no 100.0 99.9 3.506 3.509 0.002 18 4 no 0.063 0 0
1 57 GLU QG 25 no 100.0 99.8 1.255 1.258 0.003 42 21 no 0.098 0 0
1 58 LEU QB 7 no 100.0 98.3 0.346 0.353 0.006 56 40 no 0.073 0 0
1 58 LEU QD 9 no 100.0 99.8 10.532 10.548 0.017 55 37 no 0.142 0 0
1 59 ILE QG 72 no 100.0 98.0 0.384 0.392 0.008 16 4 no 0.105 0 0
1 60 LYS QB 77 no 5.0 100.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 60 LYS QG 66 no 100.0 99.8 3.135 3.141 0.006 20 12 no 0.126 0 0
1 61 LYS QD 57 no 100.0 99.6 1.470 1.477 0.006 24 19 no 0.126 0 0
1 61 LYS QG 35 no 100.0 100.0 2.781 2.782 0.001 36 20 no 0.048 0 0
1 62 VAL QG 33 no 100.0 99.8 2.269 2.273 0.004 37 19 no 0.109 0 0
1 64 ASN QB 55 no 100.0 100.0 0.000 0.000 0.000 24 13 no 0.030 0 0
1 64 ASN QD 67 no 100.0 99.8 3.495 3.504 0.008 19 15 no 0.100 0 0
1 65 ASN QB 60 no 35.0 98.2 0.106 0.108 0.002 23 16 no 0.080 0 0
1 65 ASN QD 73 no 100.0 99.7 0.805 0.807 0.002 16 10 no 0.152 0 0
stop_
save_
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