NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
481248 |
1bct   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bct
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 16.2
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 25.0
_Stereo_assign_list.Model_count 14
_Stereo_assign_list.Total_e_low_states 25.243
_Stereo_assign_list.Total_e_high_states 44.528
_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 9 PHE QB 45 no 100.0 100.0 0.030 0.030 0.000 3 0 no 0.000 0 0
1 10 LYS QB 58 no 100.0 91.7 0.128 0.139 0.012 2 0 no 0.145 0 0
1 12 LEU QB 28 no 71.4 36.7 0.248 0.675 0.427 4 0 yes 1.237 1 6
1 12 LEU QD 44 no 85.7 65.0 0.202 0.311 0.109 3 0 no 0.580 0 2
1 13 ARG QB 57 no 42.9 54.0 0.068 0.127 0.058 2 0 no 0.314 0 0
1 14 ASN QB 8 no 92.9 95.8 0.335 0.350 0.015 10 4 no 0.191 0 0
1 14 ASN QD 24 yes 92.9 98.1 0.483 0.492 0.009 5 4 no 0.240 0 0
1 15 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 VAL QG 20 yes 100.0 27.1 0.265 0.980 0.715 5 0 yes 1.826 2 8
1 18 VAL QG 43 no 100.0 83.4 0.396 0.475 0.079 3 0 no 0.407 0 0
1 19 LEU QB 15 yes 92.9 97.6 0.763 0.782 0.019 6 0 no 0.253 0 0
1 19 LEU QD 68 no 64.3 25.7 2.775 10.807 8.032 1 0 yes 4.493 11 12
1 20 TRP QB 6 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 21 SER QB 55 no 100.0 5.4 0.007 0.136 0.128 2 0 no 0.384 0 0
1 23 TYR QB 1 yes 100.0 38.4 0.157 0.408 0.251 12 4 no 0.532 0 1
1 24 PRO QB 23 no 100.0 98.7 0.480 0.487 0.006 5 3 no 0.125 0 0
1 24 PRO QD 2 yes 100.0 85.6 0.617 0.720 0.104 12 9 no 0.532 0 1
1 24 PRO QG 30 no 100.0 47.6 0.347 0.728 0.382 4 2 yes 0.632 0 14
1 25 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 26 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 TRP QB 3 no 92.9 34.2 0.094 0.275 0.181 11 0 yes 1.085 1 3
1 28 LEU QB 27 no 64.3 10.2 0.116 1.137 1.021 4 0 yes 2.128 6 12
1 28 LEU QD 26 no 50.0 7.1 0.133 1.867 1.733 4 0 yes 2.328 8 13
1 29 ILE QG 67 no 100.0 52.2 0.030 0.057 0.027 1 0 no 0.849 0 1
1 30 GLY QA 54 no 85.7 89.6 0.098 0.109 0.011 2 0 no 0.420 0 0
1 31 SER QB 19 no 78.6 47.6 0.091 0.191 0.100 5 0 yes 1.120 1 3
1 32 GLU QB 16 no 71.4 20.5 0.085 0.417 0.332 6 1 yes 0.758 0 14
1 32 GLU QG 21 no 57.1 0.7 0.003 0.404 0.402 5 1 yes 1.453 1 7
1 33 GLY QA 66 no 50.0 26.7 0.002 0.008 0.006 1 0 no 0.148 0 0
1 35 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ILE QG 41 no 92.9 0.9 0.002 0.231 0.228 3 0 no 0.880 0 5
1 37 VAL QG 7 no 78.6 53.0 0.320 0.604 0.284 10 3 no 0.759 0 2
1 38 PRO QB 29 no 100.0 41.4 0.730 1.764 1.034 4 1 yes 1.298 9 14
1 38 PRO QD 11 no 100.0 42.3 0.019 0.046 0.026 7 3 no 0.757 0 1
1 38 PRO QG 46 no 100.0 65.5 0.193 0.294 0.101 3 1 no 0.344 0 0
1 39 LEU QB 40 no 57.1 3.9 0.042 1.080 1.038 3 0 yes 2.537 3 5
1 39 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 ASN QB 5 no 85.7 50.2 1.453 2.895 1.441 11 4 yes 1.674 8 16
1 40 ASN QD 31 yes 100.0 78.1 0.221 0.284 0.062 4 4 no 0.759 0 2
1 41 ILE QG 39 yes 100.0 96.0 0.818 0.852 0.035 3 0 no 0.569 0 1
1 42 GLU QB 38 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 42 GLU QG 37 no 71.4 23.0 0.042 0.184 0.142 3 0 no 0.531 0 5
1 45 LEU QB 25 no 64.3 49.1 0.248 0.504 0.257 4 0 yes 1.377 4 4
1 45 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 PHE QB 52 yes 100.0 70.8 0.685 0.968 0.283 2 0 no 0.489 0 0
1 47 MET QB 17 no 85.7 5.0 0.011 0.220 0.209 6 2 no 0.854 0 6
1 47 MET QG 4 yes 100.0 25.3 1.658 6.551 4.893 11 4 yes 1.324 15 48
1 48 VAL QG 35 no 100.0 100.0 0.016 0.016 0.000 3 0 no 0.146 0 0
1 49 LEU QB 51 no 100.0 100.0 0.354 0.354 0.000 2 0 no 0.000 0 0
1 49 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 ASP QB 34 no 64.3 99.7 0.192 0.192 0.001 3 0 no 0.078 0 0
1 51 VAL QG 22 yes 100.0 100.0 1.785 1.785 0.000 5 2 no 0.000 0 0
1 52 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 54 LYS QB 14 no 42.9 96.6 0.235 0.244 0.008 6 0 no 0.125 0 0
1 54 LYS QG 63 no 100.0 91.0 0.003 0.003 0.000 1 0 no 0.217 0 0
1 55 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 57 PHE QB 10 no 100.0 100.0 0.072 0.072 0.000 7 0 no 0.000 0 0
1 58 GLY QA 62 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.124 0 0
1 60 ILE QG 50 no 100.0 100.0 0.976 0.976 0.000 2 0 no 0.000 0 0
1 61 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QD 18 yes 100.0 100.0 0.731 0.731 0.000 5 0 no 0.000 0 0
1 62 LEU QB 61 no 28.6 100.0 0.084 0.084 0.000 1 0 no 0.000 0 0
1 63 ARG QB 12 no 57.1 18.0 0.147 0.814 0.668 6 0 yes 1.500 4 14
1 63 ARG QD 48 no 21.4 23.4 0.059 0.250 0.192 2 0 yes 1.048 1 3
1 63 ARG QG 47 no 42.9 48.8 0.172 0.353 0.181 2 0 no 0.994 0 3
1 67 ILE QG 60 no 100.0 100.0 0.058 0.058 0.000 1 0 no 0.581 0 2
1 68 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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