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 |
|
|
383599 |
1k1c   |
4972 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1k1c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 16.9
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 18.0
_Stereo_assign_list.Model_count 24
_Stereo_assign_list.Total_e_low_states 20.120
_Stereo_assign_list.Total_e_high_states 51.530
_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 1 VAL QG 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 2 GLN QG 49 no 87.5 98.5 1.331 1.352 0.020 8 2 no 0.614 0 1
1 4 LYS QB 40 no 91.7 99.2 0.005 0.005 0.000 10 3 no 0.282 0 0
1 4 LYS QD 61 no 83.3 80.0 0.020 0.025 0.005 6 2 no 0.542 0 2
1 5 VAL QG 81 no 12.5 100.0 0.034 0.034 0.000 3 3 no 0.000 0 0
1 6 GLU QB 70 no 45.8 24.8 0.027 0.108 0.081 4 0 no 0.626 0 4
1 6 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 VAL QG 9 no 58.3 94.5 0.284 0.300 0.016 19 9 yes 1.164 1 10
1 8 ARG QG 35 no 37.5 10.9 0.039 0.357 0.318 11 5 yes 1.112 2 12
1 10 LYS QB 46 no 87.5 91.6 1.570 1.714 0.144 9 4 no 0.638 0 2
1 10 LYS QD 83 no 41.7 99.0 0.035 0.035 0.000 2 2 no 0.000 0 0
1 10 LYS QE 48 no 50.0 15.7 0.704 4.474 3.770 8 2 yes 1.565 10 32
1 10 LYS QG 73 no 100.0 98.5 0.071 0.072 0.001 4 3 no 0.886 0 2
1 12 GLY QA 13 yes 95.8 94.7 0.260 0.274 0.015 15 0 no 0.412 0 0
1 13 LEU QB 59 no 83.3 87.4 0.018 0.020 0.003 6 1 no 0.157 0 0
1 14 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 17 PRO QB 89 no 100.0 99.8 0.044 0.044 0.000 1 1 no 0.476 0 0
1 17 PRO QD 28 no 58.3 100.0 0.028 0.028 0.000 12 4 no 0.000 0 0
1 17 PRO QG 15 no 62.5 79.9 0.545 0.682 0.137 15 8 no 0.886 0 2
1 20 LEU QB 30 no 100.0 100.0 0.081 0.081 0.000 11 2 no 0.000 0 0
1 20 LEU QD 53 no 58.3 88.3 0.046 0.052 0.006 8 5 no 0.214 0 0
1 21 PHE QB 7 no 75.0 91.9 0.020 0.022 0.002 20 4 no 0.102 0 0
1 22 VAL QG 8 no 66.7 30.1 0.472 1.568 1.096 19 6 yes 1.833 16 18
1 23 GLN QE 34 yes 95.8 99.8 0.580 0.581 0.001 11 4 no 0.158 0 0
1 23 GLN QG 67 no 91.7 92.0 0.023 0.025 0.002 5 3 no 0.331 0 0
1 24 GLU QG 43 no 29.2 59.4 0.003 0.005 0.002 9 2 no 0.145 0 0
1 26 ASN QD 6 no 100.0 100.0 0.000 0.000 0.000 20 3 no 0.020 0 0
1 27 ARG QB 50 no 95.8 91.9 0.968 1.053 0.085 8 3 yes 1.128 1 2
1 27 ARG QG 25 no 79.2 85.6 0.235 0.275 0.040 12 3 no 0.819 0 1
1 28 PHE QB 21 no 87.5 84.1 0.945 1.124 0.179 13 1 no 0.254 0 0
1 30 SER QB 2 no 75.0 91.8 0.333 0.363 0.030 27 2 no 0.553 0 1
1 31 ASP QB 54 yes 75.0 42.0 0.353 0.841 0.488 7 1 yes 1.034 1 5
1 32 VAL QG 4 no 66.7 59.9 1.437 2.400 0.963 25 7 yes 1.454 10 27
1 33 PHE QB 5 yes 91.7 73.7 0.299 0.406 0.107 23 10 no 0.687 0 3
1 34 LEU QB 69 no 95.8 65.3 0.008 0.012 0.004 4 0 no 0.250 0 0
1 34 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 35 GLU QB 39 yes 100.0 100.0 0.373 0.373 0.000 10 3 no 0.923 0 1
1 35 GLU QG 27 yes 95.8 99.7 1.550 1.555 0.004 12 4 no 0.152 0 0
1 36 LYS QB 33 no 62.5 48.9 0.024 0.050 0.026 11 4 no 0.329 0 0
1 36 LYS QG 51 no 79.2 14.7 0.012 0.085 0.072 8 4 no 0.586 0 4
1 37 ASP QB 32 no 79.2 23.6 0.632 2.675 2.042 11 4 no 0.278 0 0
1 38 GLY QA 60 yes 100.0 99.3 2.019 2.033 0.014 6 2 no 0.226 0 0
1 39 LYS QG 58 no 58.3 54.4 0.530 0.974 0.445 6 1 yes 1.369 4 10
1 40 LYS QB 45 yes 87.5 83.3 0.247 0.297 0.050 9 3 no 0.923 0 1
1 40 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 40 LYS QE 72 no 70.8 8.1 0.033 0.404 0.371 4 2 no 0.880 0 16
1 40 LYS QG 20 yes 79.2 5.6 0.118 2.084 1.966 14 11 no 0.880 0 16
1 41 VAL QG 18 yes 79.2 66.4 0.283 0.427 0.143 14 8 no 0.967 0 1
1 42 ASN QB 10 no 4.2 25.6 0.000 0.000 0.000 17 10 no 0.043 0 0
1 42 ASN QD 26 no 70.8 78.7 0.694 0.882 0.188 12 4 yes 1.284 3 3
1 44 LYS QD 79 no 45.8 72.0 0.017 0.023 0.006 3 2 no 0.202 0 0
1 45 SER QB 24 no 25.0 42.5 0.099 0.233 0.134 12 3 no 0.749 0 7
1 46 ILE QG 66 no 100.0 99.0 1.942 1.962 0.020 5 3 no 0.440 0 0
1 47 MET QB 44 no 87.5 42.9 0.018 0.042 0.024 9 3 no 0.967 0 1
1 49 LEU QB 37 yes 100.0 100.0 0.427 0.427 0.000 10 2 no 0.019 0 0
1 49 LEU QD 31 no 58.3 43.3 0.368 0.850 0.482 11 4 yes 1.449 6 9
1 50 MET QB 42 no 87.5 5.1 0.001 0.020 0.019 10 5 no 0.440 0 0
1 51 SER QB 64 no 54.2 65.8 0.061 0.093 0.032 5 1 no 0.468 0 0
1 52 LEU QB 36 yes 95.8 93.9 0.123 0.132 0.008 10 2 no 0.404 0 0
1 52 LEU QD 55 yes 95.8 90.7 0.768 0.847 0.079 7 3 no 0.967 0 1
1 57 GLY QA 47 no 54.2 100.0 0.083 0.083 0.000 8 2 no 0.000 0 0
1 59 GLU QB 68 no 79.2 98.2 2.018 2.055 0.037 4 0 no 0.459 0 0
1 59 GLU QG 76 no 70.8 92.1 0.026 0.029 0.002 3 0 no 0.201 0 0
1 60 VAL QG 14 no 29.2 49.1 0.068 0.139 0.071 15 8 no 0.986 0 6
1 62 LEU QB 82 no 29.2 100.0 0.009 0.009 0.000 2 1 no 0.000 0 0
1 63 ILE QG 23 no 66.7 38.6 0.071 0.183 0.112 13 5 no 0.687 0 3
1 65 GLN QB 52 no 37.5 15.7 0.119 0.759 0.639 8 5 yes 1.706 11 16
1 65 GLN QE 71 no 25.0 100.0 0.004 0.004 0.000 4 1 no 0.000 0 0
1 65 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 66 GLY QA 12 no 95.8 99.3 0.014 0.014 0.000 15 0 no 0.048 0 0
1 68 ASP QB 22 no 12.5 41.0 0.007 0.016 0.010 13 3 no 0.479 0 0
1 69 GLU QB 38 no 58.3 91.9 0.861 0.936 0.076 10 3 yes 1.298 8 26
1 69 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 70 GLN QE 16 no 87.5 95.9 2.217 2.311 0.094 14 4 yes 1.075 2 2
1 73 LEU QB 41 no 75.0 82.2 0.035 0.042 0.008 10 5 no 0.290 0 0
1 74 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 74 GLU QG 57 no 4.2 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 LYS QB 77 no 75.0 66.1 0.056 0.085 0.029 3 1 no 0.626 0 4
1 75 LYS QG 65 no 62.5 48.2 0.140 0.291 0.151 5 2 no 0.795 0 6
1 76 LEU QB 29 yes 91.7 99.1 1.069 1.078 0.010 11 1 no 0.361 0 0
1 76 LEU QD 3 no 62.5 42.1 0.010 0.024 0.014 27 4 no 0.360 0 0
1 79 TYR QB 17 no 58.3 72.0 0.009 0.012 0.003 14 5 no 0.156 0 0
1 81 GLN QB 19 no 50.0 8.4 0.081 0.965 0.883 14 10 yes 1.352 6 26
1 81 GLN QE 1 no 100.0 99.3 0.425 0.428 0.003 28 12 no 0.168 0 0
1 81 GLN QG 11 no 66.7 6.0 0.120 2.020 1.899 16 8 yes 1.858 18 23
1 82 GLU QB 56 no 45.8 25.1 0.601 2.398 1.797 7 5 yes 1.436 14 28
1 83 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 83 GLU QG 78 yes 83.3 77.5 2.210 2.852 0.643 3 2 no 0.755 0 1
stop_
save_
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