NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
582942 |
2mvb   |
25259 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mvb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 13.0
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 54.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 79.955
_Stereo_assign_list.Total_e_high_states 177.699
_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 15 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 VAL QG 37 no 80.0 80.1 0.002 0.003 0.001 4 0 no 0.210 0 0
1 20 ASN QD 43 yes 100.0 99.8 2.024 2.028 0.004 2 0 no 0.103 0 0
1 24 ASN QD 42 no 40.0 99.6 0.129 0.130 0.001 2 0 no 0.080 0 0
1 26 VAL QG 29 no 70.0 57.8 1.165 2.017 0.852 6 0 yes 1.624 7 17
1 27 VAL QG 8 no 50.0 31.1 1.928 6.204 4.276 19 0 yes 2.204 46 75
1 31 LEU QD 18 no 45.0 9.6 0.540 5.640 5.100 14 4 yes 2.460 34 66
1 33 LEU QD 17 no 50.0 69.0 5.022 7.279 2.257 15 6 yes 1.604 16 43
1 39 GLY QA 39 no 95.0 79.7 2.354 2.953 0.599 4 2 yes 1.914 5 7
1 41 GLN QE 20 no 95.0 88.3 1.318 1.493 0.175 12 4 yes 1.190 2 3
1 42 GLN QE 26 no 95.0 47.1 0.064 0.136 0.072 8 5 no 0.000 0 0
1 44 GLN QE 28 no 80.0 95.5 0.689 0.721 0.032 7 4 no 0.428 0 0
1 54 LEU QD 9 no 75.0 70.8 6.826 9.645 2.819 19 3 yes 1.897 23 37
1 56 LEU QD 5 no 60.0 49.0 5.498 11.230 5.733 22 7 yes 2.286 38 67
1 59 GLN QE 38 no 60.0 99.0 0.166 0.168 0.002 4 1 no 0.114 0 0
1 60 GLN QE 23 no 45.0 86.7 0.459 0.529 0.070 9 0 no 0.706 0 3
1 64 VAL QG 11 no 100.0 96.9 10.881 11.227 0.345 17 1 yes 1.117 1 10
1 68 LEU QD 41 no 25.0 26.3 0.049 0.187 0.138 2 0 yes 1.060 1 3
1 74 GLN QE 34 no 100.0 99.4 1.185 1.192 0.007 5 0 no 0.112 0 0
1 76 GLY QA 36 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.095 0 0
1 77 VAL QG 24 no 65.0 92.3 1.109 1.201 0.093 8 0 yes 1.697 13 17
1 84 LEU QD 7 no 65.0 41.3 2.644 6.401 3.757 20 4 yes 2.012 26 60
1 85 LEU QD 13 no 60.0 29.3 1.786 6.102 4.316 17 5 yes 1.885 35 48
1 100 LEU QD 15 no 70.0 67.3 3.311 4.916 1.605 16 4 yes 1.478 36 58
1 102 GLY QA 21 yes 100.0 93.8 4.253 4.534 0.281 12 5 no 0.100 0 0
1 105 LEU QD 19 no 35.0 2.2 0.062 2.807 2.745 13 3 yes 2.320 23 51
1 109 LEU QD 14 no 70.0 93.2 3.428 3.680 0.252 16 1 yes 1.640 42 44
1 110 LEU QD 16 yes 100.0 99.6 5.540 5.564 0.025 15 6 no 0.626 0 1
1 115 LEU QD 32 no 20.0 7.9 0.120 1.519 1.399 6 2 yes 1.913 6 38
1 116 GLN QE 40 no 95.0 93.0 0.282 0.303 0.021 4 3 no 0.626 0 1
1 124 GLN QE 25 yes 90.0 10.3 0.123 1.195 1.072 8 2 no 0.095 0 0
1 125 VAL QG 12 no 75.0 77.1 8.353 10.838 2.485 17 4 yes 1.921 19 30
1 126 LEU QD 1 no 70.0 41.2 8.836 21.444 12.608 32 8 yes 2.955 111 181
1 128 VAL QG 10 yes 75.0 72.9 2.096 2.873 0.778 18 4 yes 1.361 4 19
1 133 GLN QE 31 no 100.0 99.9 2.548 2.550 0.003 6 2 no 0.081 0 0
1 137 LEU QD 22 no 65.0 14.4 0.255 1.776 1.520 11 1 yes 2.112 9 21
1 139 ASN QD 35 no 10.0 15.2 0.000 0.002 0.001 5 1 no 0.071 0 0
1 141 GLY QA 45 no 60.0 100.0 0.051 0.051 0.000 1 0 no 0.000 0 0
1 142 LEU QD 2 no 65.0 8.4 0.873 10.409 9.536 32 9 yes 2.698 48 83
1 145 LEU QD 3 yes 85.0 82.7 9.896 11.968 2.072 25 10 yes 1.375 9 19
1 146 LEU QD 4 no 50.0 2.8 0.243 8.693 8.450 23 7 yes 2.533 52 85
1 148 ASN QD 33 no 85.0 11.0 0.001 0.012 0.011 5 0 no 0.366 0 0
1 158 LEU QD 6 no 60.0 22.5 1.284 5.697 4.412 20 2 yes 1.974 29 46
1 160 ASN QD 27 no 10.0 31.4 0.012 0.039 0.027 7 1 no 0.251 0 0
1 161 GLY QA 44 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 165 GLN QE 30 no 65.0 98.6 0.335 0.339 0.005 6 1 no 0.268 0 0
stop_
save_
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