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 |
|
|
377671 |
1gd4   |
4828 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gd4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_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 3.716
_Stereo_assign_list.Total_e_high_states 65.846
_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 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLY QA 71 no 100.0 81.2 0.472 0.582 0.110 6 0 no 0.243 0 0
1 6 LEU QB 61 no 100.0 94.1 3.282 3.487 0.204 7 2 no 0.441 0 0
1 6 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.000 0 0
1 7 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QB 39 no 100.0 87.8 0.961 1.095 0.134 9 0 no 0.352 0 0
1 10 LYS QB 59 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.035 0 0
1 10 LYS QG 101 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.090 0 0
1 11 PRO QB 100 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.144 0 0
1 11 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 14 PRO QB 90 no 100.0 0.0 0.000 0.013 0.013 4 4 no 0.114 0 0
1 14 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLU QB 50 no 100.0 91.6 4.580 5.001 0.421 8 0 no 0.432 0 0
1 15 GLU QG 87 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.118 0 0
1 16 ILE QG 49 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.032 0 0
1 17 GLN QE 5 no 100.0 0.0 0.000 0.013 0.013 20 8 no 0.114 0 0
1 18 GLU QB 38 no 100.0 87.9 0.913 1.039 0.126 9 0 no 0.249 0 0
1 18 GLU QG 48 no 100.0 0.0 0.000 0.032 0.032 8 0 no 0.137 0 0
1 19 ILE QG 47 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.055 0 0
1 20 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 21 ASP QB 51 no 100.0 99.5 1.021 1.027 0.006 8 1 no 0.061 0 0
1 22 LYS QB 29 no 100.0 53.3 0.153 0.286 0.134 11 1 no 0.345 0 0
1 22 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 24 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 SER QB 54 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.062 0 0
1 26 GLN QB 58 no 100.0 100.0 0.417 0.417 0.000 8 4 no 0.000 0 0
1 26 GLN QE 9 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 26 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 27 LEU QB 17 no 100.0 92.3 1.351 1.463 0.113 14 1 no 0.330 0 0
1 27 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 28 GLU QB 25 no 100.0 100.0 0.672 0.672 0.000 12 2 no 0.000 0 0
1 29 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 LYS QB 32 no 100.0 1.4 0.002 0.139 0.137 10 0 no 0.361 0 0
1 32 ASN QB 46 no 100.0 0.0 0.000 0.099 0.099 8 0 no 0.273 0 0
1 35 TYR QB 22 no 100.0 99.3 1.662 1.675 0.012 13 1 no 0.082 0 0
1 36 GLY QA 85 no 100.0 86.5 0.006 0.007 0.001 4 0 no 0.031 0 0
1 38 LEU QB 53 no 100.0 98.1 0.925 0.943 0.018 8 2 no 0.093 0 0
1 39 GLU QB 45 no 100.0 99.6 2.483 2.493 0.010 8 0 no 0.086 0 0
1 41 VAL QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 GLN QB 14 no 100.0 75.7 0.757 1.000 0.243 17 6 no 0.368 0 0
1 42 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 43 TYR QB 10 no 100.0 79.3 0.824 1.038 0.215 17 0 no 0.362 0 0
1 44 LYS QB 4 no 100.0 100.0 0.205 0.205 0.000 22 8 no 0.000 0 0
1 46 GLN QB 2 no 100.0 96.9 2.144 2.212 0.068 23 6 no 0.218 0 0
1 46 GLN QE 37 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.000 0 0
1 47 VAL QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 50 GLY QA 6 no 100.0 0.0 0.000 0.047 0.047 20 16 no 0.218 0 0
1 52 ASN QB 7 no 100.0 96.3 0.609 0.632 0.024 18 4 no 0.133 0 0
1 52 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 53 TYR QB 21 no 100.0 99.3 1.664 1.676 0.012 13 0 no 0.085 0 0
1 54 TYR QB 27 no 100.0 100.0 0.579 0.579 0.000 12 4 no 0.000 0 0
1 56 LYS QB 19 no 100.0 100.0 1.217 1.217 0.000 14 4 no 0.000 0 0
1 56 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 58 ARG QB 18 no 100.0 98.9 6.306 6.375 0.069 14 4 no 0.182 0 0
1 58 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLY QA 30 no 100.0 0.0 0.000 0.099 0.099 10 0 no 0.315 0 0
1 62 ASN QB 66 no 100.0 0.0 0.000 0.042 0.042 6 0 no 0.200 0 0
1 63 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 TYR QB 35 no 100.0 99.7 0.366 0.367 0.001 10 4 no 0.026 0 0
1 65 LEU QB 20 no 100.0 57.7 0.188 0.325 0.137 13 0 no 0.349 0 0
1 65 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 67 LEU QB 43 no 100.0 90.4 0.427 0.473 0.046 8 0 no 0.169 0 0
1 67 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 LYS QB 13 no 100.0 99.2 8.640 8.710 0.070 17 5 no 0.193 0 0
1 68 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 69 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 PHE QB 23 no 100.0 88.7 1.172 1.322 0.149 13 2 no 0.262 0 0
1 71 LYS QB 16 no 100.0 99.8 1.521 1.524 0.003 14 0 no 0.047 0 0
1 71 LYS QD 36 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 72 SER QB 1 no 100.0 0.0 0.000 0.045 0.045 28 16 no 0.184 0 0
1 73 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 74 PRO QB 72 no 100.0 0.0 0.000 0.044 0.044 6 4 no 0.184 0 0
1 74 PRO QD 57 no 100.0 0.0 0.000 0.022 0.022 8 4 no 0.148 0 0
1 76 GLN QB 64 no 100.0 89.3 1.195 1.339 0.144 6 0 no 0.359 0 0
1 77 ASN QB 83 no 100.0 91.0 0.423 0.465 0.042 4 0 no 0.156 0 0
1 78 GLU QB 42 no 100.0 88.9 0.796 0.895 0.099 8 0 no 0.242 0 0
1 79 ASP QB 78 no 100.0 89.3 1.776 1.990 0.213 5 0 no 0.451 0 0
1 80 LEU QB 77 no 100.0 93.3 0.612 0.656 0.044 5 0 no 0.203 0 0
1 80 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LEU QB 24 no 100.0 99.0 0.518 0.523 0.005 12 1 no 0.073 0 0
1 82 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.010 0 0
1 85 TYR QB 12 no 100.0 99.2 0.402 0.406 0.003 17 2 no 0.047 0 0
1 86 GLN QB 26 no 100.0 99.0 2.120 2.141 0.021 12 3 no 0.145 0 0
1 86 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 87 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 89 LYS QB 11 no 100.0 99.3 5.257 5.297 0.040 17 2 no 0.164 0 0
1 89 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 89 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QB 81 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.087 0 0
1 92 ASP QB 80 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.091 0 0
1 93 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 94 GLU QB 41 no 100.0 97.3 1.261 1.296 0.035 9 3 no 0.182 0 0
1 95 LEU QB 34 no 100.0 97.0 2.247 2.315 0.068 10 3 no 0.182 0 0
1 95 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 98 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
stop_
save_
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