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 |
|
|
640945 |
6nom   |
30561 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6nom
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_Stereo_assign_list.Swap_count 29
_Stereo_assign_list.Swap_percentage 39.7
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 30.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 42.732
_Stereo_assign_list.Total_e_high_states 181.346
_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 LYS QB 66 no 85.0 69.5 0.001 0.002 0.001 3 0 no 0.185 0 0
1 1 LYS QD 73 no 45.0 70.8 0.517 0.731 0.214 1 1 no 0.791 0 4
1 1 LYS QE 72 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.062 0 0
1 1 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.062 0 0
1 3 CYS QB 35 no 85.0 72.7 0.291 0.401 0.109 10 4 no 0.769 0 3
1 4 GLU QB 14 yes 100.0 92.3 2.709 2.937 0.228 16 5 yes 1.103 3 4
1 4 GLU QG 8 yes 100.0 78.2 6.118 7.828 1.710 20 12 no 0.368 0 0
1 5 ASN QB 16 yes 85.0 81.5 1.062 1.303 0.241 15 7 no 0.944 0 4
1 5 ASN QD 22 yes 95.0 95.8 3.905 4.075 0.170 13 6 no 0.794 0 3
1 6 LEU QB 30 yes 80.0 51.7 0.116 0.224 0.108 11 5 no 0.134 0 0
1 6 LEU QD 7 no 100.0 80.3 13.016 16.217 3.201 20 9 yes 1.487 2 5
1 7 SER QB 46 no 60.0 10.3 0.147 1.426 1.280 8 3 no 0.213 0 0
1 8 GLY QA 47 yes 100.0 99.9 1.704 1.705 0.001 7 1 no 0.051 0 0
1 10 PHE QB 53 no 90.0 82.9 0.052 0.063 0.011 6 2 no 0.247 0 0
1 11 LYS QB 29 no 80.0 66.0 0.284 0.431 0.147 11 5 yes 1.048 1 3
1 11 LYS QD 9 yes 85.0 57.7 5.914 10.246 4.331 20 15 yes 1.241 5 12
1 11 LYS QE 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 11 LYS QG 43 no 55.0 78.3 0.138 0.176 0.038 9 6 no 0.409 0 0
1 12 GLY QA 49 yes 95.0 93.4 0.656 0.703 0.047 7 5 no 0.433 0 0
1 13 PRO QB 44 yes 85.0 40.3 0.970 2.408 1.438 9 7 yes 1.007 1 5
1 13 PRO QD 39 no 60.0 38.8 0.273 0.703 0.430 10 10 no 0.082 0 0
1 13 PRO QG 38 no 100.0 0.0 0.000 0.000 0.000 10 9 no 0.433 0 0
1 14 CYS QB 58 no 50.0 24.6 0.081 0.330 0.248 5 1 no 0.281 0 0
1 15 ILE QG 40 yes 90.0 89.4 0.494 0.553 0.059 9 1 no 0.335 0 0
1 16 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 16 PRO QD 60 no 95.0 73.1 0.011 0.015 0.004 5 3 no 0.105 0 0
1 16 PRO QG 61 no 50.0 100.0 0.071 0.071 0.000 5 4 no 0.010 0 0
1 17 ASP QB 62 yes 90.0 98.1 1.004 1.023 0.019 4 1 no 0.356 0 0
1 18 GLY QA 48 no 100.0 99.1 2.743 2.769 0.026 7 3 no 0.329 0 0
1 19 ASN QB 42 no 85.0 63.3 1.088 1.719 0.631 9 4 yes 1.613 3 14
1 19 ASN QD 54 no 55.0 2.0 0.024 1.220 1.196 6 3 yes 1.095 1 9
1 20 CYS QB 12 yes 100.0 91.2 9.952 10.908 0.955 18 14 no 0.255 0 0
1 21 ASN QB 36 yes 80.0 87.2 0.291 0.333 0.042 10 5 no 0.740 0 1
1 21 ASN QD 50 yes 100.0 75.0 2.968 3.957 0.989 7 6 yes 1.238 1 2
1 22 LYS QB 59 no 95.0 48.3 0.048 0.100 0.052 5 3 no 0.817 0 2
1 22 LYS QD 71 no 80.0 74.1 0.172 0.233 0.060 1 1 no 0.462 0 0
1 22 LYS QE 56 no 60.0 31.6 0.560 1.771 1.211 6 5 yes 1.667 10 17
1 22 LYS QG 13 no 55.0 15.9 0.107 0.675 0.568 17 6 yes 1.225 7 9
1 24 CYS QB 18 no 90.0 89.3 1.046 1.172 0.126 15 9 yes 1.044 1 4
1 25 ARG QB 21 yes 95.0 94.3 0.572 0.607 0.034 13 3 no 0.128 0 0
1 25 ARG QD 19 no 80.0 45.1 3.476 7.704 4.228 15 10 yes 2.869 7 12
1 25 ARG QG 52 yes 85.0 59.1 0.793 1.342 0.549 6 2 yes 1.326 6 9
1 26 ASN QB 17 no 85.0 64.2 1.070 1.666 0.596 15 8 no 0.480 0 0
1 26 ASN QD 32 no 100.0 91.7 1.228 1.339 0.111 11 8 no 0.817 0 2
1 27 ASN QB 51 no 55.0 3.0 0.000 0.006 0.006 6 2 no 0.237 0 0
1 27 ASN QD 45 yes 85.0 83.5 3.314 3.967 0.653 8 3 yes 1.704 3 5
1 28 GLU QB 24 yes 100.0 99.6 1.472 1.477 0.006 12 3 no 0.130 0 0
1 28 GLU QG 55 no 80.0 96.5 0.188 0.195 0.007 6 4 no 0.164 0 0
1 29 HIS QB 57 no 90.0 90.4 0.014 0.015 0.001 5 1 no 0.000 0 0
1 30 LEU QB 3 yes 100.0 94.0 5.066 5.389 0.324 23 14 no 0.584 0 2
1 30 LEU QD 2 no 90.0 81.6 11.884 14.561 2.678 24 11 yes 2.293 4 8
1 31 LEU QB 4 yes 100.0 89.8 0.785 0.874 0.089 22 8 no 0.214 0 0
1 31 LEU QD 1 no 90.0 89.4 24.817 27.753 2.936 29 13 yes 1.474 5 8
1 32 SER QB 41 yes 100.0 89.2 0.722 0.809 0.087 9 3 no 0.389 0 0
1 33 GLY QA 28 yes 95.0 95.9 1.637 1.707 0.070 11 0 no 0.764 0 2
1 34 ARG QB 6 no 35.0 27.5 0.738 2.678 1.941 21 18 yes 1.790 13 13
1 34 ARG QD 27 yes 75.0 67.4 2.246 3.334 1.088 12 10 yes 1.775 7 10
1 34 ARG QG 33 yes 100.0 99.5 0.397 0.399 0.002 11 9 no 0.096 0 0
1 35 CYS QB 70 no 35.0 75.0 0.008 0.011 0.003 2 2 no 0.023 0 0
1 36 ARG QB 5 no 50.0 15.2 0.260 1.709 1.449 21 12 yes 1.550 17 25
1 36 ARG QD 11 no 35.0 2.9 0.092 3.204 3.112 18 12 yes 1.494 5 24
1 36 ARG QG 23 no 65.0 21.9 0.004 0.016 0.013 13 12 no 0.207 0 0
1 38 ASP QB 65 no 10.0 52.7 0.005 0.010 0.005 3 0 no 0.302 0 0
1 39 PHE QB 15 no 90.0 98.7 3.567 3.613 0.046 16 9 no 0.419 0 0
1 41 CYS QB 63 no 70.0 81.9 0.015 0.019 0.003 4 3 no 0.568 0 1
1 42 TRP QB 25 yes 100.0 100.0 1.180 1.180 0.000 12 6 no 0.025 0 0
1 43 CYS QB 10 yes 85.0 66.7 2.522 3.779 1.257 19 11 yes 1.549 4 11
1 45 ASN QB 37 no 90.0 66.4 0.087 0.132 0.044 10 8 no 0.680 0 2
1 45 ASN QD 20 no 100.0 80.2 4.687 5.847 1.159 15 12 no 0.166 0 0
1 46 ARG QB 31 yes 100.0 99.7 0.924 0.926 0.002 11 8 no 0.142 0 0
1 46 ARG QD 34 yes 95.0 98.4 2.741 2.786 0.045 11 11 no 0.680 0 2
1 46 ARG QG 26 yes 100.0 99.9 1.908 1.910 0.002 12 9 no 0.072 0 0
1 47 CYS QB 67 no 85.0 84.9 1.661 1.957 0.296 3 2 yes 1.377 3 3
stop_
save_
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