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 |
|
|
473741 |
2k1s   |
15683 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k1s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_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 0.033
_Stereo_assign_list.Total_e_high_states 60.793
_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 5 VAL QG 7 no 100.0 99.8 0.955 0.957 0.002 17 4 no 0.093 0 0
1 7 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 9 LYS QE 34 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.085 0 0
1 10 LEU QD 12 no 100.0 100.0 3.988 3.989 0.001 12 1 no 0.068 0 0
1 19 VAL QG 2 no 100.0 100.0 5.672 5.672 0.001 22 3 no 0.074 0 0
1 21 VAL QG 17 no 100.0 100.0 1.483 1.483 0.000 9 1 no 0.056 0 0
1 23 ARG QD 60 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 25 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 26 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 27 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 27 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 30 LEU QD 31 no 35.0 100.0 0.201 0.201 0.000 4 1 no 0.000 0 0
1 31 ASN QD 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 33 PRO QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 33 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 VAL QG 6 no 100.0 100.0 4.403 4.405 0.002 17 1 no 0.085 0 0
1 39 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 45 LEU QD 1 no 100.0 100.0 2.710 2.711 0.001 30 5 no 0.074 0 0
1 46 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.049 0 0
1 46 LYS QG 54 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.103 0 0
1 47 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 53 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LEU QD 8 no 100.0 100.0 1.524 1.524 0.000 17 5 no 0.009 0 0
1 56 VAL QG 21 no 100.0 100.0 2.350 2.350 0.000 6 0 no 0.017 0 0
1 59 VAL QG 4 no 100.0 99.9 5.005 5.007 0.003 20 1 no 0.117 0 0
1 60 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QD 19 no 75.0 100.0 1.719 1.719 0.000 7 1 no 0.033 0 0
1 62 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 VAL QG 15 no 100.0 100.0 0.673 0.673 0.000 11 2 no 0.000 0 0
1 70 VAL QG 10 no 15.0 99.3 0.150 0.151 0.001 14 0 no 0.085 0 0
1 72 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASP QB 50 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.133 0 0
1 78 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 82 LEU QD 18 no 100.0 99.9 2.330 2.332 0.002 8 0 no 0.090 0 0
1 83 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 84 MET QG 47 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.152 0 0
1 88 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 93 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 94 VAL QG 3 no 100.0 100.0 1.733 1.733 0.000 22 7 no 0.046 0 0
1 98 LEU QD 16 no 90.0 100.0 0.592 0.592 0.000 10 2 no 0.061 0 0
1 101 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLN QE 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 101 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 103 VAL QG 9 no 100.0 100.0 15.817 15.820 0.003 15 0 no 0.090 0 0
1 111 GLN QB 32 no 0.0 0.0 0.000 0.001 0.001 4 4 no 0.088 0 0
1 111 GLN QE 62 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.086 0 0
1 112 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 113 LEU QD 5 no 100.0 100.0 4.395 4.397 0.002 18 6 no 0.088 0 0
1 127 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 130 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 130 GLN QE 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 130 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
1 132 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 133 ARG QB 39 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.131 0 0
1 134 VAL QG 14 no 75.0 99.9 0.194 0.194 0.000 11 0 no 0.037 0 0
1 135 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 138 LEU QD 13 no 95.0 99.6 0.236 0.237 0.001 11 0 no 0.117 0 0
1 140 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 141 LEU QD 11 no 100.0 100.0 4.628 4.629 0.001 12 0 no 0.052 0 0
1 142 LEU QD 35 no 100.0 99.8 0.000 0.000 0.000 2 0 no 0.078 0 0
stop_
save_
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