NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
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369037 |
1b2t   |
4397 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1b2t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 7.1
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 5.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.860
_Stereo_assign_list.Total_e_high_states 107.083
_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 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 HIS QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 HIS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLY QA 76 no 90.0 100.0 0.018 0.018 0.000 10 2 no 0.350 0 0
1 6 VAL QG 68 no 5.0 78.2 0.000 0.000 0.000 14 2 no 0.025 0 0
1 8 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 9 CYS QB 40 no 75.0 68.7 0.086 0.126 0.039 35 8 no 0.539 0 1
1 10 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 10 ASN QD 70 no 35.0 71.9 0.031 0.044 0.012 12 6 no 0.031 0 0
1 11 ILE QG 48 no 25.0 34.8 0.007 0.020 0.013 29 4 no 0.102 0 0
1 13 CYS QB 15 no 20.0 100.0 0.002 0.002 0.000 50 23 no 0.003 0 0
1 15 LYS QB 65 no 70.0 73.6 0.003 0.004 0.001 16 1 no 0.251 0 0
1 16 MET QB 55 no 5.0 100.0 0.005 0.005 0.000 24 12 no 0.000 0 0
1 16 MET QG 46 no 90.0 4.0 0.000 0.004 0.004 30 10 no 0.251 0 0
1 19 LYS QB 24 no 15.0 97.7 0.005 0.005 0.000 44 16 no 0.028 0 0
1 19 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 19 LYS QE 93 no 65.0 99.7 0.081 0.081 0.000 2 1 no 0.052 0 0
1 19 LYS QG 33 no 40.0 99.6 0.009 0.010 0.000 40 19 no 0.029 0 0
1 20 ILE QG 39 yes 100.0 100.0 0.682 0.682 0.000 36 6 no 0.027 0 0
1 21 PRO QB 21 yes 85.0 55.6 0.304 0.546 0.242 46 25 no 0.356 0 0
1 21 PRO QD 9 no 35.0 1.2 0.008 0.652 0.644 55 33 yes 1.033 4 14
1 21 PRO QG 43 no 25.0 22.1 0.106 0.480 0.374 34 19 no 0.356 0 0
1 22 VAL QG 5 yes 95.0 56.4 4.369 7.747 3.378 73 24 yes 1.684 27 55
1 24 LEU QB 83 no 100.0 100.0 0.158 0.158 0.000 6 1 no 0.000 0 0
1 24 LEU QD 12 no 60.0 43.7 2.159 4.942 2.783 53 24 yes 2.180 8 39
1 25 LEU QB 18 no 30.0 70.6 0.402 0.569 0.167 47 23 no 0.051 0 0
1 25 LEU QD 3 no 100.0 100.0 13.090 13.090 0.000 93 33 no 0.004 0 0
1 26 ILE QG 23 no 100.0 100.0 0.749 0.749 0.000 44 15 no 0.000 0 0
1 27 HIS QB 16 no 100.0 0.0 0.000 0.000 0.000 49 19 no 0.000 0 0
1 28 TYR QB 11 no 100.0 100.0 0.202 0.202 0.000 53 23 no 0.000 0 0
1 28 TYR QE 99 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 29 GLN QB 86 no 45.0 99.3 0.007 0.007 0.000 5 3 no 0.031 0 0
1 29 GLN QE 56 no 30.0 78.7 0.044 0.056 0.012 24 16 no 0.376 0 0
1 29 GLN QG 31 no 85.0 89.1 0.455 0.511 0.056 41 17 no 0.503 0 1
1 30 GLN QB 52 no 50.0 54.2 0.015 0.028 0.013 27 6 no 0.503 0 1
1 30 GLN QE 60 no 5.0 100.0 0.001 0.001 0.000 19 4 no 0.003 0 0
1 31 ASN QB 17 no 5.0 100.0 0.004 0.004 0.000 48 22 no 0.000 0 0
1 31 ASN QD 22 no 65.0 99.9 0.128 0.128 0.000 45 23 no 0.028 0 0
1 32 GLN QB 42 no 100.0 97.2 0.508 0.522 0.015 34 10 no 0.539 0 1
1 32 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 10 7 no 0.000 0 0
1 34 SER QB 67 no 95.0 91.8 0.090 0.098 0.008 14 0 no 0.346 0 0
1 35 CYS QB 13 no 85.0 92.4 0.215 0.232 0.018 51 20 no 0.539 0 1
1 36 GLY QA 58 no 35.0 96.4 0.052 0.054 0.002 21 1 no 0.113 0 0
1 37 LYS QB 41 no 100.0 87.1 0.129 0.148 0.019 34 10 no 0.313 0 0
1 37 LYS QG 62 no 70.0 32.6 0.024 0.074 0.050 17 4 no 0.625 0 1
1 40 ILE QG 69 no 100.0 100.0 0.109 0.109 0.000 14 5 no 0.000 0 0
1 41 ILE QG 26 no 100.0 100.0 0.004 0.004 0.000 43 10 no 0.277 0 0
1 42 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 46 20 no 0.026 0 0
1 42 LEU QD 2 no 100.0 100.0 19.469 19.475 0.006 95 51 no 0.046 0 0
1 43 GLU QB 25 no 50.0 100.0 0.028 0.028 0.000 44 23 no 0.007 0 0
1 43 GLU QG 8 no 75.0 95.4 0.552 0.579 0.027 55 26 no 0.472 0 0
1 45 ARG QB 90 no 60.0 85.9 0.015 0.017 0.002 4 2 no 0.136 0 0
1 45 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 GLN QB 53 yes 75.0 64.9 0.726 1.118 0.393 27 12 no 0.973 0 5
1 46 GLN QE 78 yes 85.0 27.4 0.182 0.664 0.482 10 10 no 0.000 0 0
1 46 GLN QG 64 no 85.0 33.5 0.084 0.251 0.167 17 11 no 0.643 0 2
1 47 HIS QB 61 no 100.0 0.0 0.000 0.000 0.000 18 3 no 0.000 0 0
1 48 ARG QB 32 no 95.0 73.2 0.031 0.042 0.011 40 16 no 0.291 0 0
1 48 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 ARG QG 45 no 100.0 65.6 2.119 3.229 1.110 31 11 yes 1.310 3 10
1 49 LEU QB 27 no 25.0 100.0 0.017 0.017 0.000 43 16 no 0.000 0 0
1 49 LEU QD 7 no 100.0 99.9 19.456 19.472 0.016 56 24 no 0.472 0 0
1 50 PHE QB 6 no 80.0 99.9 0.112 0.112 0.000 57 19 no 0.026 0 0
1 51 CYS QB 30 no 100.0 100.0 0.832 0.832 0.000 41 12 no 0.000 0 0
1 53 ASP QB 38 no 25.0 100.0 0.146 0.146 0.000 38 17 no 0.000 0 0
1 54 PRO QB 44 no 40.0 50.0 0.000 0.000 0.000 31 7 no 0.018 0 0
1 54 PRO QD 74 no 5.0 100.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 54 PRO QG 82 no 60.0 100.0 0.513 0.513 0.000 6 0 no 0.009 0 0
1 55 LYS QB 94 no 45.0 86.4 0.025 0.029 0.004 2 2 no 0.251 0 0
1 56 GLU QB 29 no 100.0 96.2 0.100 0.104 0.004 42 16 no 0.251 0 0
1 56 GLU QG 14 no 100.0 100.0 0.125 0.125 0.000 51 26 no 0.000 0 0
1 57 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 25 8 no 0.000 0 0
1 57 GLN QE 47 no 100.0 98.4 2.402 2.441 0.039 30 17 no 0.280 0 0
1 57 GLN QG 84 no 100.0 100.0 0.091 0.091 0.000 6 4 no 0.000 0 0
1 58 TRP QB 35 no 100.0 100.0 0.063 0.063 0.000 39 5 no 0.000 0 0
1 59 VAL QG 1 no 100.0 100.0 9.901 9.901 0.000 114 28 no 0.000 0 0
1 60 LYS QB 51 no 100.0 96.3 0.383 0.397 0.015 29 14 no 0.405 0 0
1 60 LYS QD 34 no 35.0 29.1 0.044 0.151 0.107 40 22 no 0.405 0 0
1 60 LYS QG 37 no 65.0 45.4 0.074 0.162 0.089 39 14 no 0.314 0 0
1 61 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 63 MET QB 36 no 100.0 100.0 0.174 0.174 0.000 39 12 no 0.019 0 0
1 63 MET QG 10 no 100.0 99.9 0.473 0.474 0.000 54 21 no 0.062 0 0
1 64 GLN QB 80 no 90.0 100.0 0.308 0.308 0.000 7 2 no 0.000 0 0
1 64 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 12 11 no 0.000 0 0
1 64 GLN QG 49 no 95.0 64.8 0.008 0.013 0.004 29 9 no 0.503 0 1
1 65 HIS QB 28 no 100.0 99.8 0.023 0.023 0.000 42 12 no 0.633 0 1
1 66 LEU QB 19 no 100.0 83.1 0.634 0.763 0.129 46 15 no 0.081 0 0
1 66 LEU QD 4 no 100.0 100.0 11.430 11.430 0.000 74 37 no 0.020 0 0
1 67 ASP QB 57 no 100.0 100.0 0.135 0.135 0.000 23 1 no 0.000 0 0
1 68 ARG QB 88 no 95.0 100.0 0.538 0.538 0.000 4 1 no 0.000 0 0
1 68 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0
1 69 GLN QB 75 no 75.0 73.4 0.060 0.081 0.022 11 4 no 0.627 0 1
1 69 GLN QE 63 no 10.0 99.5 0.007 0.007 0.000 17 9 no 0.017 0 0
1 69 GLN QG 87 no 5.0 33.6 0.010 0.029 0.019 4 1 no 0.309 0 0
1 73 LEU QB 50 yes 80.0 90.2 0.453 0.503 0.049 29 11 no 0.147 0 0
1 73 LEU QD 59 yes 90.0 40.7 0.216 0.532 0.316 21 12 yes 2.075 1 1
1 75 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 76 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 76 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
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