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 | stage | program | type | subtype | subsubtype |
|
|
377654 |
1gd3   |
4827 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gd3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_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 1
_Stereo_assign_list.Total_e_low_states 3.524
_Stereo_assign_list.Total_e_high_states 41.168
_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 3 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 6 LEU QB 69 no 100.0 99.7 0.361 0.362 0.001 6 0 no 0.034 0 0
1 6 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 7 SER QB 32 no 100.0 92.8 1.683 1.813 0.130 9 2 no 0.314 0 0
1 8 GLU QB 52 no 100.0 94.6 2.209 2.335 0.126 7 0 no 0.348 0 0
1 10 LYS QB 47 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.081 0 0
1 10 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 PRO QB 116 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.077 0 0
1 11 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 14 PRO QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLU QB 76 no 100.0 78.9 0.665 0.843 0.178 5 0 no 0.300 0 0
1 15 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 GLN QE 5 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 17 GLN QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QB 66 no 100.0 0.0 0.000 0.077 0.077 6 0 no 0.275 0 0
1 18 GLU QG 113 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.076 0 0
1 19 ILE QG 40 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.097 0 0
1 20 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 21 ASP QB 51 no 100.0 78.0 0.680 0.871 0.191 7 0 no 0.352 0 0
1 22 LYS QB 39 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.075 0 0
1 22 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 24 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 24 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 PRO QB 112 no 100.0 0.0 0.000 0.109 0.109 2 0 no 0.330 0 0
1 25 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 26 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 26 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LEU QB 28 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.028 0 0
1 27 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLU QB 63 no 100.0 0.0 0.000 0.159 0.159 6 0 no 0.391 0 0
1 28 GLU QG 38 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.082 0 0
1 29 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 LYS QB 14 no 100.0 81.0 0.487 0.601 0.114 12 0 no 0.337 0 0
1 30 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ASN QB 61 no 100.0 87.7 0.749 0.854 0.105 6 0 no 0.324 0 0
1 35 TYR QB 20 no 100.0 98.9 0.461 0.466 0.005 11 0 no 0.073 0 0
1 36 GLY QA 92 no 100.0 0.0 0.000 0.077 0.077 4 0 no 0.272 0 0
1 37 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 22 no 100.0 92.2 0.425 0.461 0.036 10 0 no 0.146 0 0
1 38 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 39 GLU QB 37 no 100.0 95.5 1.155 1.209 0.054 8 0 no 0.232 0 0
1 42 GLN QB 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.021 0 0
1 42 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 42 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 TYR QB 31 no 100.0 96.8 0.909 0.939 0.030 9 0 no 0.174 0 0
1 44 LYS QB 13 no 100.0 96.9 1.835 1.893 0.058 13 0 no 0.239 0 0
1 44 LYS QE 36 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.048 0 0
1 44 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLN QB 1 no 100.0 96.1 0.589 0.613 0.024 22 11 no 0.151 0 0
1 46 GLN QE 9 no 100.0 0.0 0.000 0.001 0.001 14 14 no 0.031 0 0
1 46 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 VAL QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 50 GLY QA 26 no 100.0 0.0 0.000 0.104 0.104 10 4 no 0.323 0 0
1 52 ASN QB 8 no 100.0 99.5 1.600 1.608 0.009 14 5 no 0.071 0 0
1 52 ASN QD 2 no 100.0 0.0 0.000 0.001 0.001 18 14 no 0.031 0 0
1 53 TYR QB 12 no 100.0 94.8 1.094 1.154 0.060 13 0 no 0.172 0 0
1 56 LYS QB 59 no 100.0 100.0 0.261 0.261 0.000 6 0 no 0.000 0 0
1 56 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 VAL QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ARG QB 11 no 100.0 94.3 1.227 1.302 0.075 13 0 no 0.271 0 0
1 58 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLY QA 25 no 100.0 0.0 0.000 0.239 0.239 10 4 no 0.484 0 0
1 62 ASN QB 75 no 100.0 0.0 0.000 0.024 0.024 5 0 no 0.154 0 0
1 63 LYS QB 24 no 100.0 95.6 0.443 0.464 0.021 10 4 no 0.093 0 0
1 63 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 TYR QB 35 no 100.0 90.4 0.420 0.464 0.044 8 0 no 0.205 0 0
1 65 LEU QB 19 no 100.0 97.5 1.734 1.778 0.044 11 0 no 0.159 0 0
1 65 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 HIS QB 43 no 100.0 0.0 0.000 0.021 0.021 8 1 no 0.145 0 0
1 67 LEU QB 42 no 100.0 88.4 2.216 2.506 0.290 8 1 no 0.470 0 0
1 67 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LYS QB 4 no 100.0 97.9 3.229 3.297 0.069 17 5 no 0.196 0 0
1 68 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 68 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 71 LYS QB 10 no 100.0 100.0 0.017 0.017 0.000 13 0 no 0.000 0 0
1 71 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 74 PRO QB 103 no 100.0 0.0 0.000 0.097 0.097 2 0 no 0.311 0 0
1 74 PRO QD 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.037 0 0
1 75 GLY QA 86 no 100.0 0.0 0.000 0.041 0.041 4 0 no 0.198 0 0
1 76 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 76 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 77 ASN QB 50 no 100.0 95.4 0.634 0.664 0.031 7 0 no 0.152 0 0
1 78 GLU QB 74 no 100.0 0.0 0.000 0.230 0.230 5 0 no 0.362 0 0
1 79 ASP QB 49 no 100.0 97.1 0.912 0.939 0.027 7 0 no 0.117 0 0
1 80 LEU QB 56 no 100.0 98.7 0.449 0.455 0.006 6 0 no 0.074 0 0
1 80 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 LEU QB 41 no 100.0 98.8 1.340 1.356 0.016 8 1 no 0.094 0 0
1 82 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 GLY QA 98 no 100.0 0.0 0.000 0.014 0.014 4 2 no 0.117 0 0
1 85 TYR QB 3 no 100.0 75.6 0.248 0.328 0.080 17 2 no 0.204 0 0
1 86 GLN QB 23 no 100.0 95.6 4.856 5.081 0.225 10 4 no 0.470 0 0
1 86 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 86 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 ASP QB 53 no 100.0 100.0 0.012 0.012 0.000 6 0 no 0.000 0 0
1 89 LYS QB 30 no 100.0 100.0 3.181 3.182 0.000 9 0 no 0.016 0 0
1 89 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QB 80 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.028 0 0
1 91 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 ASP QB 78 no 100.0 72.1 0.287 0.398 0.111 4 0 no 0.333 0 0
1 93 ASP QB 73 no 100.0 60.4 0.164 0.272 0.107 5 0 no 0.328 0 0
1 94 GLU QB 48 no 100.0 99.9 0.684 0.685 0.000 7 0 no 0.022 0 0
1 95 LEU QB 77 no 100.0 99.2 0.429 0.432 0.003 4 0 no 0.058 0 0
1 95 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 98 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
stop_
save_
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