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 |
|
|
452411 |
2v31   |
7053 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2v31
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 12.2
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 8.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.358
_Stereo_assign_list.Total_e_high_states 114.880
_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 2 PHE QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QB 28 yes 95.0 84.2 0.946 1.123 0.177 11 3 yes 1.499 1 2
1 17 LEU QD 25 no 60.0 86.8 0.672 0.775 0.102 12 5 no 0.679 0 3
1 20 MET QB 27 no 75.0 54.6 0.176 0.322 0.146 11 3 no 0.520 0 1
1 20 MET QG 39 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 21 VAL QG 6 no 100.0 99.1 14.461 14.586 0.125 23 3 no 0.590 0 1
1 22 SER QB 30 yes 100.0 100.0 0.107 0.107 0.000 10 0 no 0.000 0 0
1 24 VAL QG 11 no 100.0 100.0 4.523 4.523 0.000 17 0 no 0.000 0 0
1 26 LYS QB 36 yes 100.0 71.7 1.853 2.585 0.732 8 0 yes 1.263 7 16
1 27 ASP QB 20 yes 100.0 75.8 0.239 0.315 0.076 13 1 no 0.314 0 0
1 29 PRO QG 54 no 95.0 99.4 0.028 0.028 0.000 5 3 no 0.290 0 0
1 30 GLY QA 21 no 100.0 95.3 0.000 0.000 0.000 13 2 no 0.009 0 0
1 31 VAL QG 7 no 100.0 100.0 6.721 6.721 0.000 19 3 no 0.009 0 0
1 32 VAL QG 5 no 100.0 100.0 6.366 6.366 0.000 23 3 no 0.029 0 0
1 34 CYS QB 23 no 100.0 99.1 0.048 0.049 0.000 12 2 no 0.305 0 0
1 35 LEU QB 10 no 65.0 31.7 0.070 0.220 0.150 19 7 no 0.443 0 0
1 35 LEU QD 29 no 25.0 98.2 0.146 0.148 0.003 11 4 no 0.097 0 0
1 37 GLU QG 52 no 100.0 0.0 0.000 0.091 0.091 6 0 no 0.815 0 3
1 40 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 42 PHE QB 37 no 100.0 87.2 0.092 0.105 0.013 8 1 no 0.705 0 4
1 43 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLY QA 43 no 90.0 87.4 0.129 0.147 0.019 8 5 no 0.556 0 1
1 46 ASP QB 26 no 5.0 100.0 0.004 0.004 0.000 11 2 no 0.000 0 0
1 47 PHE QB 18 no 15.0 87.6 0.003 0.003 0.000 14 6 no 0.048 0 0
1 48 VAL QG 3 no 100.0 98.8 9.422 9.532 0.111 29 5 no 0.708 0 3
1 49 SER QB 46 no 15.0 100.0 0.172 0.172 0.000 7 0 no 0.000 0 0
1 50 PHE QB 17 yes 100.0 99.8 0.219 0.219 0.000 14 4 no 0.093 0 0
1 51 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QB 73 no 25.0 98.7 0.104 0.105 0.001 2 1 no 0.069 0 0
1 52 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 VAL QG 1 no 100.0 100.0 15.371 15.372 0.001 34 9 no 0.113 0 0
1 55 GLY QA 22 yes 90.0 73.7 0.267 0.362 0.095 12 1 no 0.326 0 0
1 58 GLN QB 35 no 95.0 83.6 0.301 0.360 0.059 8 0 no 0.327 0 0
1 58 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QB 16 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.039 0 0
1 59 LEU QD 8 no 100.0 99.5 13.276 13.340 0.064 19 4 yes 1.088 1 1
1 60 ASN QB 31 no 100.0 99.2 0.002 0.002 0.000 10 1 no 0.187 0 0
1 62 CYS QB 51 yes 100.0 81.7 0.194 0.237 0.043 6 0 no 0.368 0 0
1 63 GLN QB 53 no 100.0 0.0 0.000 0.027 0.027 6 4 no 0.275 0 0
1 64 PRO QB 38 no 100.0 98.4 0.001 0.001 0.000 8 2 no 0.041 0 0
1 64 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 64 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.008 0 0
1 65 MET QG 33 no 100.0 100.0 0.000 0.000 0.000 9 2 no 0.034 0 0
1 66 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.058 0 0
1 67 ILE QG 15 yes 95.0 74.7 1.279 1.713 0.434 14 3 yes 0.999 0 13
1 68 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 VAL QG 4 no 100.0 96.2 3.013 3.131 0.118 23 3 no 0.937 0 3
1 70 LEU QB 13 no 100.0 86.6 0.673 0.778 0.104 16 4 no 0.322 0 0
1 70 LEU QD 9 no 100.0 96.2 9.911 10.305 0.394 19 5 yes 0.611 0 10
1 73 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 PHE QB 12 no 100.0 82.8 0.008 0.009 0.002 17 2 no 0.182 0 0
1 76 SER QB 14 no 90.0 69.7 0.147 0.211 0.064 15 8 no 0.309 0 0
1 78 CYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 SER QB 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.124 0 0
1 85 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 88 ARG QB 45 yes 100.0 99.0 0.325 0.328 0.003 7 0 no 0.178 0 0
1 88 ARG QD 49 no 100.0 0.0 0.000 0.415 0.415 6 0 no 0.848 0 16
1 89 GLY QA 47 no 100.0 99.8 0.813 0.815 0.002 7 2 no 0.172 0 0
1 90 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 92 VAL QG 2 no 100.0 96.1 18.392 19.131 0.739 31 5 yes 0.901 0 18
1 93 SER QB 44 no 100.0 100.0 0.051 0.051 0.000 7 0 no 0.524 0 1
1 94 GLN QG 48 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.303 0 0
1 95 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.008 0 0
1 97 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 98 PRO QD 40 no 100.0 0.0 0.000 0.019 0.019 8 4 no 0.524 0 1
1 98 PRO QG 61 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.365 0 0
stop_
save_
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