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 |
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389060 |
1ner   |
287 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ner
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 4.5
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.4
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 17.333
_Stereo_assign_list.Total_e_high_states 129.476
_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 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 ASN QB 86 no 53.3 99.2 0.293 0.295 0.002 2 0 no 0.236 0 0
1 4 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 5 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 8 ASP QB 58 no 100.0 100.0 0.069 0.069 0.000 6 1 no 0.002 0 0
1 9 TRP QB 27 no 100.0 100.0 0.055 0.055 0.000 10 4 no 0.318 0 0
1 10 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 11 ARG QB 70 no 70.0 99.8 0.388 0.389 0.001 5 3 no 0.112 0 0
1 11 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 13 ASP QB 48 no 100.0 100.0 0.012 0.012 0.000 7 1 no 0.000 0 0
1 14 VAL QG 5 no 100.0 99.7 2.990 3.000 0.010 22 4 no 0.166 0 0
1 15 ILE QG 19 no 96.7 96.9 1.711 1.766 0.055 11 0 no 0.477 0 0
1 17 GLY QA 39 no 100.0 98.1 1.043 1.063 0.020 8 2 no 0.203 0 0
1 18 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 18 LEU QD 6 no 100.0 99.1 3.074 3.101 0.027 21 7 no 0.232 0 0
1 19 LYS QG 46 no 63.3 83.7 0.012 0.014 0.002 7 0 no 0.175 0 0
1 21 ARG QB 15 no 100.0 100.0 0.013 0.013 0.000 14 9 no 0.163 0 0
1 21 ARG QD 16 no 73.3 99.5 0.929 0.934 0.005 14 10 no 0.119 0 0
1 22 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 23 LEU QB 52 no 100.0 100.0 0.137 0.137 0.000 7 3 no 0.000 0 0
1 23 LEU QD 7 no 100.0 98.5 2.634 2.674 0.040 19 7 no 0.249 0 0
1 24 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 25 LEU QB 18 no 100.0 99.6 3.579 3.592 0.013 12 6 no 0.206 0 0
1 25 LEU QD 13 no 100.0 99.8 2.193 2.198 0.005 15 9 no 0.135 0 0
1 28 LEU QB 8 no 93.3 94.5 0.229 0.242 0.013 18 5 no 0.212 0 0
1 28 LEU QD 14 no 100.0 70.6 2.994 4.241 1.247 14 5 yes 3.156 4 4
1 29 SER QB 75 no 50.0 99.7 0.085 0.085 0.000 4 2 no 0.073 0 0
1 30 ARG QG 38 no 20.0 98.8 0.238 0.241 0.003 8 1 no 0.214 0 0
1 31 GLN QB 24 no 100.0 0.0 0.000 0.003 0.003 10 3 no 0.104 0 0
1 31 GLN QG 36 no 100.0 99.8 2.911 2.916 0.005 9 4 no 0.214 0 0
1 32 PHE QB 35 no 100.0 0.8 0.026 3.116 3.090 9 4 no 0.000 0 0
1 32 PHE QD 28 no 86.7 88.1 9.153 10.384 1.231 10 5 yes 2.330 4 4
1 32 PHE QE 82 no 100.0 100.0 2.808 2.808 0.000 3 2 no 0.000 0 0
1 33 GLY QA 85 no 100.0 100.0 0.009 0.009 0.000 2 0 no 0.102 0 0
1 34 TYR QB 33 no 100.0 99.6 0.017 0.017 0.000 9 3 no 0.042 0 0
1 34 TYR QD 26 no 100.0 78.8 4.083 5.180 1.096 10 4 yes 2.276 42 67
1 34 TYR QE 59 yes 80.0 27.3 1.938 7.102 5.164 6 3 no 0.182 0 0
1 36 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 36 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 36 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 39 LEU QB 57 no 46.7 84.9 0.033 0.039 0.006 6 1 no 0.290 0 0
1 39 LEU QD 2 no 100.0 99.7 9.139 9.163 0.024 26 11 no 0.212 0 0
1 41 ASN QB 74 no 46.7 94.7 0.005 0.005 0.000 4 0 no 0.091 0 0
1 43 LEU QB 20 no 100.0 100.0 0.020 0.020 0.000 11 4 no 0.000 0 0
1 43 LEU QD 1 no 100.0 100.0 11.527 11.530 0.002 29 8 no 0.112 0 0
1 44 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 45 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 45 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 46 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 TRP QB 61 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.042 0 0
1 48 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 48 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 48 PRO QG 37 no 100.0 99.8 1.247 1.249 0.002 9 6 no 0.108 0 0
1 49 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 49 LYS QE 83 no 56.7 99.8 0.244 0.244 0.000 3 3 no 0.110 0 0
1 49 LYS QG 29 no 90.0 98.6 0.146 0.148 0.002 10 6 no 0.155 0 0
1 50 GLY QA 31 no 100.0 93.7 0.209 0.223 0.014 9 3 no 0.211 0 0
1 51 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLN QB 71 no 36.7 99.5 0.088 0.089 0.000 5 4 no 0.110 0 0
1 52 GLN QG 51 no 36.7 80.1 0.027 0.034 0.007 7 3 no 0.316 0 0
1 53 ILE QG 17 no 100.0 99.7 0.001 0.001 0.000 13 0 no 0.072 0 0
1 54 ILE QG 10 no 100.0 97.6 1.507 1.545 0.038 17 7 no 0.249 0 0
1 56 ASN QB 45 no 26.7 98.2 0.126 0.128 0.002 7 0 no 0.105 0 0
1 58 LEU QB 30 no 100.0 97.6 0.013 0.013 0.000 9 2 no 0.144 0 0
1 58 LEU QD 4 no 100.0 99.9 11.909 11.916 0.007 24 7 no 0.142 0 0
1 59 GLU QG 60 no 100.0 5.9 0.002 0.036 0.034 5 0 no 0.331 0 0
1 61 LYS QB 11 no 100.0 100.0 0.178 0.178 0.000 17 8 no 0.000 0 0
1 61 LYS QG 40 no 100.0 100.0 0.008 0.008 0.000 8 3 no 0.214 0 0
1 62 PRO QB 22 yes 100.0 75.4 6.326 8.394 2.068 11 5 no 0.000 0 0
1 62 PRO QD 9 no 100.0 99.4 0.596 0.600 0.004 18 12 no 0.132 0 0
1 62 PRO QG 12 no 100.0 100.0 1.371 1.371 0.000 16 8 no 0.000 0 0
1 63 GLU QB 34 no 36.7 99.9 0.191 0.191 0.000 9 4 no 0.069 0 0
1 63 GLU QG 44 no 20.0 91.0 0.009 0.010 0.001 8 5 no 0.108 0 0
1 64 VAL QG 3 no 100.0 99.9 14.602 14.614 0.012 25 7 no 0.144 0 0
1 65 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 66 TRP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 67 PRO QD 25 no 100.0 26.4 0.002 0.006 0.005 10 4 no 0.379 0 0
1 67 PRO QG 50 no 100.0 98.5 0.490 0.498 0.008 7 3 no 0.208 0 0
1 68 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 69 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 70 TYR QB 49 no 100.0 0.0 0.000 0.214 0.214 7 2 no 0.306 0 0
1 70 TYR QD 68 yes 86.7 55.2 3.502 6.347 2.845 5 3 no 0.306 0 0
1 70 TYR QE 87 yes 100.0 100.0 4.854 4.854 0.000 2 2 no 0.000 0 0
1 71 GLN QB 54 no 73.3 97.0 0.148 0.152 0.005 6 0 no 0.236 0 0
1 74 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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