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 |
|
|
470483 |
2al3   |
6761 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2al3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 9.2
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 16.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 27.867
_Stereo_assign_list.Total_e_high_states 136.656
_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 10 SER QB 75 no 10.0 27.6 0.053 0.193 0.140 3 1 no 0.206 0 0
1 12 VAL QG 4 no 70.0 57.1 2.415 4.228 1.812 20 5 yes 2.052 30 81
1 13 SER QB 42 no 85.0 93.8 0.402 0.429 0.027 8 2 no 0.244 0 0
1 14 VAL QG 5 no 100.0 99.9 7.226 7.236 0.011 20 9 no 0.329 0 0
1 15 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QD 12 no 60.0 73.9 6.432 8.702 2.269 15 4 yes 2.470 37 50
1 17 PRO QB 65 no 100.0 99.6 1.152 1.157 0.004 4 1 no 0.110 0 0
1 17 PRO QD 22 no 100.0 100.0 0.370 0.370 0.000 12 3 no 0.000 0 0
1 17 PRO QG 74 no 40.0 99.9 0.041 0.041 0.000 3 1 no 0.027 0 0
1 18 ASN QB 55 no 100.0 93.2 1.583 1.698 0.115 6 2 no 0.882 0 3
1 20 ARG QG 61 no 70.0 4.0 0.005 0.122 0.118 5 1 no 0.882 0 3
1 21 ARG QG 54 no 100.0 10.4 0.012 0.112 0.100 6 2 no 0.012 0 0
1 22 HIS QB 32 no 100.0 99.4 0.714 0.718 0.004 10 2 no 0.101 0 0
1 25 LYS QB 70 no 100.0 97.1 0.465 0.479 0.014 3 0 no 0.184 0 0
1 25 LYS QG 63 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.166 0 0
1 26 VAL QG 1 no 70.0 34.4 1.657 4.814 3.157 34 9 yes 2.372 15 17
1 28 PRO QB 64 no 100.0 99.6 1.781 1.788 0.006 4 1 no 0.124 0 0
1 29 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 LEU QB 35 no 100.0 100.0 2.518 2.518 0.000 10 3 no 0.094 0 0
1 32 LEU QD 21 yes 95.0 96.7 0.385 0.398 0.013 12 3 no 0.498 0 0
1 33 LEU QB 44 no 100.0 97.8 0.591 0.604 0.013 8 3 no 0.212 0 0
1 33 LEU QD 28 no 100.0 100.0 1.310 1.310 0.000 11 3 no 0.032 0 0
1 34 GLN QB 46 no 100.0 100.0 0.972 0.972 0.000 7 0 no 0.000 0 0
1 35 VAL QG 6 yes 100.0 82.9 3.225 3.891 0.666 19 6 no 0.003 0 0
1 36 LEU QB 36 no 100.0 99.9 1.066 1.066 0.001 10 4 no 0.117 0 0
1 36 LEU QD 3 no 60.0 69.0 7.867 11.400 3.532 21 7 yes 1.948 29 32
1 37 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 GLU QG 24 yes 100.0 99.9 2.042 2.044 0.002 12 5 no 0.077 0 0
1 38 ASP QB 25 yes 100.0 99.9 1.546 1.547 0.001 11 1 no 0.087 0 0
1 40 CYS QB 15 no 100.0 98.7 0.924 0.935 0.012 14 3 no 0.181 0 0
1 41 ARG QB 73 no 100.0 100.0 0.001 0.001 0.000 3 1 no 0.078 0 0
1 41 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 41 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QB 79 no 100.0 100.0 0.076 0.076 0.000 2 0 no 0.308 0 0
1 42 ARG QD 47 yes 100.0 99.9 1.036 1.037 0.001 7 1 no 0.078 0 0
1 42 ARG QG 40 no 100.0 100.0 1.879 1.879 0.000 8 0 no 0.000 0 0
1 43 GLN QB 59 no 100.0 100.0 0.115 0.115 0.000 5 0 no 0.000 0 0
1 43 GLN QG 50 no 100.0 100.0 0.217 0.217 0.000 6 0 no 0.000 0 0
1 45 PHE QB 26 no 100.0 99.7 0.591 0.593 0.002 11 2 no 0.072 0 0
1 46 ASN QB 17 no 100.0 100.0 0.404 0.404 0.000 14 5 no 0.000 0 0
1 47 PRO QD 39 no 100.0 99.7 4.435 4.448 0.013 9 6 no 0.259 0 0
1 47 PRO QG 68 no 100.0 100.0 2.159 2.159 0.000 3 0 no 0.000 0 0
1 48 SER QB 60 no 75.0 92.3 0.156 0.169 0.013 5 1 no 0.259 0 0
1 49 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 50 TYR QB 16 no 100.0 89.1 3.158 3.547 0.388 14 5 yes 1.085 1 9
1 51 ASP QB 29 no 100.0 99.9 6.985 6.993 0.008 11 4 no 0.094 0 0
1 52 LEU QB 72 no 100.0 99.7 0.685 0.688 0.002 3 1 no 0.114 0 0
1 53 LYS QB 41 no 100.0 99.9 0.950 0.951 0.001 8 1 no 0.077 0 0
1 53 LYS QE 83 no 100.0 100.0 0.547 0.547 0.000 2 1 no 0.000 0 0
1 54 PHE QB 45 yes 100.0 67.0 1.000 1.493 0.493 8 4 no 0.000 0 0
1 55 GLN QB 78 no 55.0 71.3 0.280 0.393 0.113 2 0 no 0.571 0 3
1 55 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 56 ARG QB 86 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.027 0 0
1 59 LEU QB 52 no 100.0 100.0 0.169 0.169 0.000 6 1 no 0.000 0 0
1 59 LEU QD 18 yes 85.0 88.3 2.951 3.341 0.390 13 8 yes 1.621 3 6
1 60 ASP QB 7 no 100.0 14.3 0.247 1.729 1.482 16 3 no 0.115 0 0
1 61 LEU QB 43 no 100.0 100.0 0.967 0.967 0.000 8 3 no 0.000 0 0
1 61 LEU QD 10 no 100.0 99.8 3.286 3.291 0.005 16 8 no 0.144 0 0
1 62 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QB 49 no 100.0 99.8 2.329 2.333 0.004 6 0 no 0.112 0 0
1 63 LEU QD 20 no 50.0 41.7 2.656 6.368 3.712 12 3 yes 1.570 34 60
1 64 GLN QB 8 no 100.0 100.0 0.435 0.435 0.000 16 4 no 0.000 0 0
1 64 GLN QG 38 no 75.0 93.0 0.139 0.150 0.010 9 1 no 0.279 0 0
1 65 TRP QB 11 no 80.0 0.9 0.000 0.005 0.005 15 3 no 0.097 0 0
1 66 ARG QB 82 no 100.0 99.7 2.442 2.451 0.008 2 1 no 0.156 0 0
1 66 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 ARG QG 23 no 100.0 100.0 0.036 0.036 0.000 12 5 no 0.598 0 1
1 67 PHE QB 34 no 80.0 19.2 0.204 1.061 0.857 10 3 no 0.000 0 0
1 69 ASN QB 67 no 95.0 99.5 0.000 0.000 0.000 3 0 no 0.015 0 0
1 70 LEU QB 13 no 100.0 100.0 1.039 1.039 0.000 15 5 no 0.000 0 0
1 70 LEU QD 2 no 65.0 62.6 3.525 5.627 2.102 28 10 yes 1.978 24 50
1 71 PRO QD 30 no 100.0 100.0 0.383 0.383 0.000 11 6 no 0.000 0 0
1 71 PRO QG 37 no 100.0 78.9 0.900 1.140 0.240 9 1 yes 1.218 3 4
1 72 ASN QB 57 no 15.0 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
1 73 ASN QB 76 no 30.0 99.6 0.018 0.018 0.000 2 0 no 0.037 0 0
1 75 LYS QB 62 no 65.0 59.8 0.571 0.954 0.384 4 0 no 0.805 0 14
1 75 LYS QG 53 no 60.0 41.1 0.448 1.089 0.641 6 2 yes 1.084 4 13
1 76 LEU QB 27 no 100.0 99.9 2.287 2.288 0.002 11 3 no 0.110 0 0
1 76 LEU QD 19 no 85.0 61.3 1.487 2.427 0.940 12 2 yes 2.145 5 12
1 77 GLU QB 66 no 65.0 86.9 0.335 0.386 0.051 4 2 yes 0.821 0 12
1 78 MET QB 9 no 100.0 89.8 6.818 7.590 0.771 16 7 no 0.047 0 0
1 79 VAL QG 31 no 55.0 12.0 0.184 1.525 1.341 11 8 yes 1.381 9 24
1 80 PRO QB 48 no 45.0 21.7 0.182 0.835 0.654 7 2 no 0.000 0 0
1 80 PRO QD 33 yes 100.0 100.0 1.265 1.265 0.000 10 3 no 0.016 0 0
1 80 PRO QG 71 no 100.0 96.1 0.617 0.642 0.025 3 1 no 0.091 0 0
1 81 VAL QG 14 no 80.0 54.5 1.396 2.563 1.167 14 2 yes 1.820 7 18
1 83 ARG QB 84 no 20.0 65.0 0.039 0.060 0.021 1 0 no 0.620 0 1
stop_
save_
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