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 |
|
|
443085 |
2kdu   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kdu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.4
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2770.820
_Stereo_assign_list.Total_e_high_states 2791.270
_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 4 LEU QB 24 no 85.0 91.8 0.076 0.083 0.007 8 4 no 0.192 0 0
1 4 LEU QD 19 no 70.0 100.0 0.445 0.445 0.000 9 4 no 0.000 0 0
1 8 GLN QB 11 no 35.0 98.5 0.159 0.162 0.002 10 0 no 0.042 0 0
1 18 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 25 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 LEU QB 51 no 100.0 99.8 0.041 0.042 0.000 4 0 no 0.532 0 2
1 33 GLY QA 33 yes 100.0 44.0 0.130 0.296 0.166 6 1 no 0.891 0 5
1 35 VAL QG 50 no 95.0 94.9 0.597 0.629 0.032 4 0 no 0.634 0 1
1 37 ARG QD 21 no 100.0 80.9 2.350 2.905 0.555 8 1 no 0.891 0 11
1 39 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PRO QD 81 no 100.0 0.0 0.000 0.059 0.059 2 0 no 0.682 0 2
1 51 MET QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 55 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 60 ASN QB 78 no 100.0 0.0 0.000 0.122 0.122 2 0 no 0.625 0 4
1 61 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ASP QB 57 no 45.0 28.9 0.018 0.062 0.044 3 0 no 0.297 0 0
1 65 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QD 76 no 55.0 100.0 0.166 0.166 0.000 2 0 no 0.000 0 0
1 76 MET QG 75 no 100.0 0.0 0.000 0.164 0.164 2 0 no 0.433 0 0
1 85 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ARG QG 56 no 40.0 4.0 0.009 0.217 0.208 3 0 yes 0.602 0 12
1 90 ARG QB 46 no 90.0 91.6 0.001 0.001 0.000 4 0 no 0.030 0 0
1 91 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 94 LYS QG 32 no 75.0 76.5 0.913 1.193 0.280 6 0 no 0.880 0 7
1 97 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ASN QD 83 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 105 LEU QD 8 no 30.0 100.0 0.009 0.009 0.000 11 4 no 0.003 0 0
1 106 ARG QB 7 no 100.0 68.8 0.031 0.045 0.014 11 2 no 0.505 0 1
1 106 ARG QD 12 no 5.0 4.1 0.002 0.046 0.044 10 6 no 0.505 0 1
1 107 HIS QB 36 no 5.0 59.7 0.010 0.017 0.007 5 0 no 0.583 0 1
1 108 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 109 MET QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 112 LEU QB 23 no 80.0 52.6 0.045 0.087 0.041 8 3 no 0.449 0 0
1 112 LEU QD 28 no 100.0 99.9 0.619 0.620 0.001 7 3 no 0.105 0 0
1 113 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 116 LEU QB 15 no 35.0 77.9 0.996 1.278 0.282 9 1 no 0.692 0 12
1 116 LEU QD 6 no 45.0 73.6 0.128 0.174 0.046 11 1 no 0.660 0 2
1 121 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 122 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 ILE QG 3 no 100.0 100.0 1.657 1.657 0.000 12 0 no 0.067 0 0
1 126 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 ASP QB 20 no 100.0 27.1 0.036 0.131 0.096 8 0 no 0.552 0 6
1 130 ILE QG 31 yes 95.0 99.4 0.149 0.150 0.001 6 0 no 0.122 0 0
1 132 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 137 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 TYR QB 43 no 5.0 100.0 0.017 0.017 0.000 4 0 no 0.000 0 0
1 141 PHE QB 26 no 90.0 90.5 0.272 0.300 0.028 7 0 no 0.371 0 0
1 142 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 143 GLN QE 66 no 30.0 100.0 0.010 0.010 0.000 2 0 no 0.000 0 0
1 145 MET QB 55 no 100.0 98.6 2.971 3.013 0.043 3 0 no 0.517 0 1
1 145 MET QG 34 no 100.0 100.0 0.998 0.998 0.000 5 0 no 0.000 0 0
2 3 ARG QD 65 no 0.0 0.0 0.000 2767.832 2767.832 2 0 yes 42.533 40 40
2 5 LYS QB 25 no 100.0 100.0 0.050 0.050 0.000 7 0 no 0.000 0 0
2 7 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 TRP QB 10 no 100.0 100.0 0.608 0.608 0.000 10 0 no 0.000 0 0
2 9 LEU QB 30 no 100.0 99.8 0.132 0.132 0.000 6 0 no 0.057 0 0
2 12 PHE QB 42 no 90.0 100.0 0.008 0.008 0.000 4 0 no 0.000 0 0
2 13 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 14 LYS QB 13 no 100.0 98.4 0.515 0.523 0.008 9 0 no 0.335 0 0
2 14 LYS QD 40 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.292 0 0
2 14 LYS QG 29 no 60.0 2.2 0.000 0.021 0.020 6 0 no 0.644 0 1
2 15 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 17 MET QB 39 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 18 GLN QB 17 no 20.0 64.3 0.019 0.030 0.011 9 2 no 0.506 0 1
2 18 GLN QG 22 no 60.0 31.5 0.044 0.140 0.096 8 2 no 0.853 0 5
2 19 LEU QB 4 no 100.0 100.0 0.072 0.072 0.000 12 4 no 0.000 0 0
2 19 LEU QD 1 no 85.0 100.0 0.360 0.360 0.000 17 8 no 0.000 0 0
2 20 GLN QB 63 no 85.0 99.7 0.000 0.000 0.000 2 0 no 0.001 0 0
2 20 GLN QG 38 no 100.0 0.6 0.001 0.101 0.101 4 0 no 0.775 0 4
2 21 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 31 SER QB 16 no 100.0 90.4 3.995 4.420 0.425 9 2 yes 0.897 0 17
2 32 LEU QB 18 no 95.0 95.5 0.972 1.017 0.046 9 3 no 0.542 0 1
2 32 LEU QD 9 no 80.0 100.0 0.704 0.704 0.000 11 5 no 0.000 0 0
2 33 TRP QB 37 no 40.0 76.9 0.113 0.147 0.034 4 0 no 0.563 0 1
2 35 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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