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 |
|
|
644793 |
6q44   |
27146 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6q44
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.397
_Stereo_assign_list.Total_e_high_states 245.700
_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 5 PRO QD 37 no 10.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 6 PRO QD 41 no 65.0 99.8 0.006 0.006 0.000 5 0 no 0.017 0 0
1 12 VAL QG 30 no 100.0 95.4 1.025 1.074 0.049 7 0 no 0.202 0 0
1 14 VAL QG 40 no 100.0 99.9 4.968 4.972 0.003 5 0 no 0.134 0 0
1 24 LEU QD 5 no 100.0 99.8 13.583 13.616 0.033 22 3 no 0.293 0 0
1 26 PRO QD 24 no 100.0 98.8 1.750 1.772 0.022 9 1 no 0.238 0 0
1 27 VAL QG 9 no 100.0 99.0 18.318 18.500 0.182 19 4 no 0.332 0 0
1 28 LEU QD 38 no 90.0 97.0 0.589 0.607 0.018 6 1 no 0.315 0 0
1 33 LEU QD 10 no 100.0 86.0 0.866 1.007 0.142 18 6 no 0.434 0 0
1 36 ASN QD 36 no 50.0 95.4 0.166 0.175 0.008 6 0 no 0.369 0 0
1 39 VAL QG 2 no 100.0 99.1 11.450 11.557 0.107 24 5 no 0.408 0 0
1 42 VAL QG 6 no 100.0 99.7 14.484 14.522 0.038 21 0 no 0.395 0 0
1 43 LEU QD 8 no 100.0 99.9 11.075 11.085 0.010 19 1 no 0.148 0 0
1 45 VAL QG 17 no 100.0 99.4 10.034 10.092 0.057 13 0 no 0.336 0 0
1 46 LEU QD 31 no 90.0 87.9 0.599 0.681 0.082 7 1 no 0.373 0 0
1 50 PRO QD 45 no 100.0 99.9 2.105 2.107 0.002 3 0 no 0.113 0 0
1 53 ASN QD 35 no 15.0 68.6 0.005 0.007 0.002 6 0 no 0.092 0 0
1 55 LEU QD 15 no 100.0 98.0 4.206 4.293 0.087 14 0 no 0.437 0 0
1 58 LEU QD 12 no 100.0 99.8 10.107 10.123 0.015 15 0 no 0.200 0 0
1 60 LEU QD 11 no 100.0 99.5 7.930 7.967 0.036 15 0 no 0.224 0 0
1 62 LEU QD 21 no 100.0 99.6 5.978 6.002 0.024 10 0 no 0.282 0 0
1 66 ASN QD 39 no 45.0 97.7 0.037 0.038 0.001 5 0 no 0.069 0 0
1 68 LYS QE 47 no 65.0 100.0 0.307 0.307 0.000 1 0 no 0.019 0 0
1 70 LEU QD 7 no 100.0 99.7 13.604 13.641 0.037 21 3 no 0.286 0 0
1 74 ASN QD 44 no 70.0 100.0 0.578 0.578 0.000 3 0 no 0.015 0 0
1 89 VAL QG 14 no 100.0 97.0 2.725 2.809 0.084 14 0 no 0.296 0 0
1 91 GLN QE 20 no 100.0 99.0 3.041 3.073 0.032 10 0 no 0.320 0 0
1 92 ASN QD 34 no 100.0 93.1 0.247 0.266 0.018 6 0 no 0.313 0 0
1 93 LEU QD 42 no 80.0 98.9 2.731 2.761 0.029 4 0 no 0.320 0 0
1 94 LEU QD 29 no 100.0 99.5 4.154 4.174 0.020 7 0 no 0.295 0 0
1 95 ASN QD 25 no 70.0 97.4 0.191 0.196 0.005 8 0 no 0.130 0 0
1 113 VAL QG 4 no 100.0 99.9 21.015 21.047 0.031 23 5 no 0.260 0 0
1 114 GLN QE 19 no 100.0 99.5 2.543 2.555 0.012 11 1 no 0.260 0 0
1 120 LEU QD 28 no 100.0 99.9 4.944 4.950 0.006 7 0 no 0.163 0 0
1 124 GLN QE 18 no 100.0 99.5 2.243 2.254 0.011 12 0 no 0.186 0 0
1 128 LEU QD 27 no 100.0 97.9 1.784 1.821 0.037 7 0 no 0.388 0 0
1 130 PRO QD 26 no 100.0 100.0 0.001 0.001 0.000 7 0 no 0.076 0 0
1 133 LEU QD 13 no 100.0 99.7 10.667 10.700 0.033 15 3 no 0.315 0 0
1 134 VAL QG 3 no 100.0 99.9 12.279 12.290 0.010 23 1 no 0.131 0 0
1 135 LEU QD 1 no 100.0 99.7 23.864 23.939 0.075 28 2 no 0.245 0 0
1 138 ASN QD 33 no 100.0 99.8 2.858 2.863 0.005 6 0 no 0.169 0 0
1 144 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 148 LEU QD 32 no 90.0 99.7 1.727 1.731 0.005 6 0 no 0.186 0 0
1 150 LEU QD 16 no 100.0 99.9 9.087 9.099 0.011 14 2 no 0.172 0 0
1 152 ASN QD 23 no 40.0 99.3 0.330 0.332 0.002 9 1 no 0.092 0 0
1 156 ILE QG 46 no 100.0 99.9 2.515 2.517 0.002 1 0 no 0.111 0 0
1 159 LEU QD 22 no 45.0 99.4 1.582 1.592 0.010 9 0 no 0.227 0 0
stop_
save_
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