NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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376672 |
1fnx   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fnx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 6.4
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 7.698
_Stereo_assign_list.Total_e_high_states 179.687
_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 A Q5' 20 no 100.0 0.0 0.000 0.029 0.029 8 6 no 0.301 0 0
1 2 A Q6 78 yes 100.0 99.9 2.275 2.276 0.001 1 0 no 0.068 0 0
1 3 U Q5' 49 no 100.0 0.0 0.000 0.095 0.095 4 0 no 0.518 0 1
1 6 A Q6 77 yes 100.0 97.2 3.479 3.581 0.102 1 0 no 0.484 0 0
1 7 U Q5' 48 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.197 0 0
1 9 U Q5' 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 ASN QB 33 no 100.0 100.0 0.003 0.003 0.000 5 0 no 0.145 0 0
2 6 ASN QD 76 no 100.0 100.0 0.620 0.620 0.000 1 0 no 0.000 0 0
2 7 LEU QB 59 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.050 0 0
2 7 LEU QD 8 no 100.0 100.0 3.731 3.732 0.001 15 3 no 0.064 0 0
2 9 VAL QG 4 no 100.0 100.0 0.826 0.826 0.000 16 0 no 0.000 0 0
2 11 TYR QB 56 no 100.0 100.0 2.173 2.174 0.001 3 0 no 0.083 0 0
2 11 TYR QE 75 no 66.7 94.1 2.425 2.577 0.152 1 0 yes 1.186 1 4
2 12 LEU QB 74 no 100.0 99.9 2.230 2.232 0.003 1 0 no 0.135 0 0
2 12 LEU QD 13 no 100.0 100.0 1.470 1.470 0.000 11 1 no 0.003 0 0
2 15 ASN QB 47 no 100.0 90.7 0.021 0.023 0.002 4 0 no 0.214 0 0
2 16 MET QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 16 MET QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 19 ASP QB 55 no 100.0 100.0 0.007 0.007 0.000 3 0 no 0.000 0 0
2 21 PHE QB 19 no 100.0 99.9 0.151 0.151 0.000 8 0 no 0.036 0 0
2 22 LYS QB 32 no 100.0 0.0 0.000 0.005 0.005 5 0 no 0.105 0 0
2 24 LEU QB 36 no 90.5 100.0 0.013 0.013 0.000 5 1 no 0.000 0 0
2 24 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.015 0 0
2 25 PHE QB 11 no 100.0 100.0 2.615 2.615 0.001 12 4 no 0.048 0 0
2 26 GLY QA 45 no 95.2 91.1 0.002 0.003 0.000 4 0 no 0.045 0 0
2 29 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 CYS QB 17 no 61.9 94.3 0.051 0.054 0.003 9 2 no 0.134 0 0
2 36 LEU QB 27 no 14.3 99.6 0.017 0.017 0.000 6 2 no 0.028 0 0
2 36 LEU QD 15 no 100.0 100.0 2.412 2.413 0.001 11 3 no 0.057 0 0
2 37 VAL QG 7 no 100.0 99.7 7.601 7.623 0.022 15 3 no 0.274 0 0
2 44 GLN QE 65 no 100.0 96.6 2.834 2.934 0.100 2 0 no 0.500 0 1
2 46 LEU QB 69 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.155 0 0
2 49 GLY QA 24 no 100.0 100.0 1.775 1.775 0.000 6 0 no 0.056 0 0
2 50 PHE QB 54 no 100.0 100.0 0.251 0.251 0.000 3 0 no 0.017 0 0
2 50 PHE QD 44 no 47.6 92.5 0.606 0.655 0.049 4 0 no 0.497 0 0
2 50 PHE QE 25 no 47.6 74.9 1.570 2.096 0.527 6 1 yes 1.054 1 14
2 51 VAL QG 1 no 100.0 99.9 2.287 2.288 0.001 24 8 no 0.050 0 0
2 53 TYR QB 31 no 100.0 100.0 0.797 0.797 0.000 5 0 no 0.000 0 0
2 66 LEU QB 73 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.123 0 0
2 68 GLY QA 72 no 4.8 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
2 69 LEU QD 30 no 100.0 100.0 3.289 3.289 0.001 5 0 no 0.078 0 0
2 71 LEU QB 58 no 100.0 99.7 2.722 2.729 0.007 3 2 no 0.161 0 0
2 71 LEU QD 43 no 57.1 100.0 0.289 0.289 0.000 4 0 no 0.006 0 0
2 74 LYS QB 50 no 28.6 22.7 0.002 0.010 0.007 4 2 no 0.161 0 0
2 78 VAL QG 3 no 100.0 100.0 0.558 0.558 0.000 18 1 no 0.057 0 0
2 80 TYR QB 64 no 100.0 100.0 0.019 0.019 0.000 2 0 no 0.000 0 0
2 92 ASN QB 63 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.080 0 0
2 92 ASN QD 71 no 100.0 100.0 1.393 1.393 0.000 1 0 no 0.000 0 0
2 93 LEU QB 29 no 100.0 99.1 0.237 0.239 0.002 5 0 no 0.110 0 0
2 93 LEU QD 2 no 100.0 100.0 4.465 4.466 0.002 19 3 no 0.073 0 0
2 94 TYR QB 34 no 85.7 64.3 1.144 1.779 0.635 5 1 no 0.027 0 0
2 94 TYR QD 38 no 100.0 96.7 18.918 19.555 0.636 5 2 no 0.434 0 0
2 94 TYR QE 28 no 100.0 98.7 42.455 43.026 0.572 6 4 yes 1.465 2 2
2 95 VAL QG 12 no 100.0 100.0 2.173 2.173 0.000 11 1 no 0.047 0 0
2 96 SER QB 14 no 100.0 99.9 0.120 0.120 0.000 11 3 no 0.036 0 0
2 97 GLY QA 62 no 100.0 100.0 0.169 0.169 0.000 2 0 no 0.000 0 0
2 98 LEU QD 42 no 100.0 100.0 0.735 0.735 0.000 4 0 no 0.000 0 0
2 110 LEU QB 23 no 100.0 93.9 0.049 0.052 0.003 6 0 no 0.080 0 0
2 110 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
2 111 PHE QB 10 no 100.0 93.9 0.106 0.113 0.007 13 0 no 0.128 0 0
2 114 TYR QB 18 no 100.0 11.4 0.002 0.014 0.013 8 0 no 0.179 0 0
2 123 LEU QD 26 no 76.2 92.1 0.201 0.218 0.017 6 2 no 0.209 0 0
2 125 ASP QB 41 no 33.3 98.6 0.004 0.004 0.000 4 0 no 0.028 0 0
2 130 VAL QG 61 no 100.0 100.0 0.244 0.244 0.000 2 0 no 0.000 0 0
2 134 VAL QG 9 no 100.0 99.9 1.246 1.248 0.002 14 5 no 0.095 0 0
2 135 GLY QA 22 no 42.9 99.9 0.135 0.136 0.000 6 0 no 0.060 0 0
2 136 PHE QB 53 no 4.8 2.2 0.000 0.013 0.013 3 0 no 0.190 0 0
2 136 PHE QD 37 no 90.5 90.5 11.454 12.655 1.201 5 2 yes 2.827 6 8
2 136 PHE QE 16 no 90.5 90.4 32.482 35.939 3.457 10 3 yes 3.467 12 14
2 139 PHE QB 52 no 100.0 100.0 0.645 0.645 0.000 3 0 no 0.000 0 0
2 140 ASP QB 40 no 100.0 99.6 1.091 1.095 0.004 4 0 no 0.153 0 0
2 144 GLU QB 51 no 95.2 100.0 0.013 0.013 0.000 3 0 no 0.000 0 0
2 152 LEU QB 39 no 100.0 98.3 0.581 0.591 0.010 4 0 no 0.169 0 0
2 152 LEU QD 6 no 100.0 0.0 0.000 0.002 0.002 15 3 no 0.080 0 0
2 154 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 166 VAL QG 5 no 100.0 100.0 0.881 0.881 0.000 15 3 no 0.027 0 0
2 168 PHE QB 57 no 100.0 100.0 0.291 0.291 0.000 3 2 no 0.000 0 0
2 170 ASN QB 70 no 81.0 99.9 1.625 1.627 0.002 1 0 no 0.092 0 0
stop_
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