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 |
|
|
372116 |
1cz5   |
4376 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cz5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_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 25
_Stereo_assign_list.Total_e_low_states 0.121
_Stereo_assign_list.Total_e_high_states 35.348
_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 6 GLY QA 8 no 100.0 99.9 0.101 0.101 0.000 9 0 no 0.036 0 0
1 9 LEU QD 19 no 100.0 100.0 1.850 1.850 0.000 7 0 no 0.000 0 0
1 11 VAL QG 15 no 100.0 100.0 0.852 0.852 0.000 8 0 no 0.000 0 0
1 18 ASP QB 80 no 100.0 99.9 0.295 0.295 0.000 2 0 no 0.062 0 0
1 20 GLY QA 51 no 4.0 85.4 0.045 0.053 0.008 4 0 no 0.158 0 0
1 24 VAL QG 21 no 100.0 100.0 1.127 1.127 0.000 7 1 no 0.000 0 0
1 27 ASP QB 14 no 100.0 99.9 0.545 0.546 0.000 8 0 no 0.039 0 0
1 33 LEU QB 85 no 68.0 99.8 0.291 0.292 0.000 1 0 no 0.108 0 0
1 33 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 LEU QD 34 no 100.0 100.0 0.618 0.618 0.000 6 0 no 0.000 0 0
1 37 GLU QB 79 no 100.0 100.0 0.237 0.237 0.000 2 0 no 0.000 0 0
1 37 GLU QG 78 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.065 0 0
1 39 GLY QA 50 no 92.0 97.0 0.053 0.055 0.002 4 0 no 0.142 0 0
1 40 ASP QB 33 no 100.0 100.0 1.044 1.044 0.000 6 0 no 0.000 0 0
1 41 VAL QG 7 no 100.0 100.0 0.398 0.398 0.000 9 0 no 0.000 0 0
1 42 VAL QG 9 no 100.0 100.0 1.653 1.653 0.000 9 1 no 0.000 0 0
1 45 GLU QB 77 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.054 0 0
1 47 VAL QG 20 no 4.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 51 VAL QG 1 no 100.0 100.0 1.075 1.075 0.000 19 3 no 0.000 0 0
1 52 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 54 VAL QG 12 no 100.0 100.0 0.032 0.032 0.000 8 0 no 0.000 0 0
1 55 TYR QB 32 no 100.0 99.2 0.837 0.843 0.006 6 0 no 0.102 0 0
1 63 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLY QA 31 no 100.0 73.6 0.078 0.106 0.028 6 0 no 0.129 0 0
1 67 VAL QG 30 no 100.0 100.0 1.664 1.664 0.000 6 0 no 0.000 0 0
1 72 VAL QG 49 no 100.0 100.0 0.034 0.034 0.000 4 0 no 0.000 0 0
1 75 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 76 ASN QB 48 no 100.0 100.0 0.583 0.583 0.000 4 0 no 0.042 0 0
1 76 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 77 CYS QB 16 no 100.0 99.7 0.163 0.163 0.001 8 1 no 0.106 0 0
1 80 SER QB 47 no 100.0 97.1 0.611 0.629 0.019 4 0 no 0.185 0 0
1 82 GLY QA 29 no 100.0 100.0 0.058 0.058 0.000 6 0 no 0.000 0 0
1 83 ASP QB 46 no 100.0 98.0 0.509 0.519 0.010 4 0 no 0.126 0 0
1 85 VAL QG 18 no 100.0 100.0 0.008 0.008 0.000 7 0 no 0.000 0 0
1 86 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 VAL QG 84 no 100.0 100.0 0.266 0.266 0.000 1 0 no 0.000 0 0
1 89 LYS QB 70 no 92.0 93.2 0.055 0.059 0.004 2 0 no 0.104 0 0
1 90 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 ARG QB 69 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.101 0 0
1 93 GLU QB 55 no 20.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 96 LYS QB 68 no 100.0 99.8 0.191 0.192 0.000 2 0 no 0.081 0 0
1 98 VAL QG 54 no 100.0 100.0 0.934 0.934 0.000 3 0 no 0.000 0 0
1 100 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QD 45 no 96.0 100.0 0.206 0.206 0.000 4 0 no 0.000 0 0
1 102 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 ASP QB 43 no 100.0 100.0 0.227 0.227 0.000 4 0 no 0.000 0 0
1 110 LEU QB 66 no 100.0 99.8 0.853 0.855 0.002 2 0 no 0.158 0 0
1 110 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 PHE QB 17 no 100.0 99.9 0.931 0.933 0.001 7 0 no 0.072 0 0
1 113 GLY QA 42 no 56.0 94.5 0.115 0.121 0.007 4 0 no 0.202 0 0
1 115 GLY QA 11 no 100.0 100.0 1.522 1.523 0.000 8 0 no 0.096 0 0
1 120 VAL QG 3 no 100.0 100.0 0.142 0.142 0.000 14 0 no 0.000 0 0
1 121 GLN QE 10 no 96.0 26.0 0.003 0.011 0.008 8 0 no 0.127 0 0
1 124 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 130 LEU QD 2 no 100.0 100.0 0.009 0.009 0.000 16 3 no 0.000 0 0
1 131 GLU QB 40 no 100.0 100.0 0.056 0.056 0.000 4 0 no 0.000 0 0
1 132 GLN QE 35 no 88.0 100.0 0.411 0.411 0.000 6 1 no 0.034 0 0
1 133 ASP QB 39 no 100.0 100.0 0.744 0.744 0.000 4 0 no 0.000 0 0
1 134 ASN QB 64 no 100.0 100.0 0.452 0.452 0.000 2 0 no 0.000 0 0
1 134 ASN QD 63 no 100.0 99.8 0.668 0.669 0.001 2 0 no 0.110 0 0
1 137 VAL QG 82 no 100.0 100.0 0.058 0.058 0.000 1 0 no 0.000 0 0
1 138 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 139 GLY QA 61 no 100.0 99.8 0.721 0.723 0.001 2 0 no 0.102 0 0
1 140 LEU QB 60 no 100.0 99.7 1.094 1.098 0.004 2 0 no 0.137 0 0
1 142 LEU QD 36 no 52.0 100.0 0.001 0.001 0.000 6 4 no 0.000 0 0
1 144 GLY QA 59 no 100.0 100.0 0.773 0.773 0.000 2 0 no 0.000 0 0
1 145 GLN QB 27 no 100.0 99.9 1.405 1.406 0.001 6 0 no 0.050 0 0
1 145 GLN QE 6 no 12.0 96.5 0.003 0.003 0.000 10 4 no 0.054 0 0
1 149 LEU QB 58 no 100.0 100.0 0.412 0.412 0.000 2 0 no 0.006 0 0
1 149 LEU QD 26 no 100.0 100.0 0.583 0.583 0.000 6 0 no 0.000 0 0
1 152 VAL QG 4 no 100.0 100.0 4.870 4.870 0.000 13 0 no 0.000 0 0
1 153 VAL QG 56 no 100.0 100.0 0.023 0.023 0.000 3 1 no 0.000 0 0
1 156 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 157 PRO QB 53 no 100.0 100.0 0.063 0.063 0.000 3 0 no 0.000 0 0
1 158 SER QB 38 no 28.0 93.9 0.077 0.082 0.005 4 0 no 0.189 0 0
1 160 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 161 PRO QB 52 no 100.0 100.0 0.167 0.168 0.000 3 0 no 0.031 0 0
1 162 VAL QG 5 no 100.0 100.0 0.197 0.197 0.000 10 0 no 0.000 0 0
1 165 GLY QA 24 no 100.0 99.8 0.945 0.947 0.002 6 0 no 0.077 0 0
1 171 GLU QB 23 no 100.0 99.1 0.159 0.161 0.001 6 0 no 0.066 0 0
1 173 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 176 PRO QB 22 no 100.0 99.9 0.994 0.995 0.001 6 0 no 0.081 0 0
1 180 VAL QG 81 no 40.0 100.0 0.127 0.127 0.000 1 0 no 0.000 0 0
stop_
save_
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