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 |
|
|
555144 |
2lq4   |
17993 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lq4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_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 36
_Stereo_assign_list.Total_e_low_states 2.700
_Stereo_assign_list.Total_e_high_states 25.763
_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 GLN QB 101 no 0.0 0.0 0.000 0.053 0.053 2 0 no 0.428 0 0
1 2 GLN QG 100 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.225 0 0
1 4 LEU QB 78 no 58.3 99.5 0.064 0.064 0.000 4 0 no 0.107 0 0
1 4 LEU QD 27 no 66.7 78.2 0.170 0.217 0.047 6 2 no 0.200 0 0
1 5 GLU QB 77 no 100.0 99.7 0.626 0.628 0.002 4 0 no 0.061 0 0
1 5 GLU QG 76 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.150 0 0
1 6 LYS QB 75 no 94.4 97.6 0.280 0.287 0.007 4 0 no 0.107 0 0
1 7 GLU QB 23 no 97.2 98.3 0.721 0.734 0.012 6 0 no 0.194 0 0
1 7 GLU QG 74 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.275 0 0
1 8 LEU QB 73 no 100.0 99.7 0.342 0.343 0.001 4 0 no 0.115 0 0
1 8 LEU QD 26 no 61.1 91.2 0.788 0.864 0.076 6 2 no 0.289 0 0
1 10 GLN QB 72 no 88.9 96.9 0.572 0.590 0.018 4 0 no 0.243 0 0
1 10 GLN QG 71 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.279 0 0
1 11 ASN QB 22 no 100.0 100.0 0.209 0.209 0.000 6 0 no 0.000 0 0
1 12 GLU QB 21 no 19.4 37.9 0.033 0.087 0.054 6 0 no 0.283 0 0
1 12 GLU QG 70 no 100.0 0.0 0.000 0.136 0.136 4 0 no 0.324 0 0
1 13 TRP QB 20 no 100.0 100.0 0.270 0.270 0.000 6 0 no 0.000 0 0
1 14 GLU QB 19 no 88.9 98.7 0.679 0.688 0.009 6 0 no 0.285 0 0
1 14 GLU QG 69 no 0.0 0.0 0.000 0.116 0.116 4 0 no 0.293 0 0
1 15 LEU QB 68 no 100.0 100.0 0.259 0.259 0.000 4 0 no 0.000 0 0
1 15 LEU QD 67 no 0.0 0.0 0.000 0.060 0.060 4 0 no 0.279 0 0
1 16 GLN QB 18 no 55.6 85.5 0.189 0.221 0.032 6 0 no 0.252 0 0
1 16 GLN QG 66 no 94.4 0.0 0.000 0.122 0.122 4 0 no 0.326 0 0
1 18 LEU QB 65 no 88.9 100.0 0.195 0.195 0.000 4 0 no 0.003 0 0
1 18 LEU QD 24 no 19.4 37.3 0.064 0.172 0.108 6 1 no 0.466 0 0
1 19 GLU QB 64 no 63.9 95.9 0.262 0.274 0.011 4 0 no 0.211 0 0
1 19 GLU QG 63 no 100.0 0.0 0.000 0.107 0.107 4 0 no 0.371 0 0
1 20 LYS QB 17 no 100.0 93.5 0.050 0.054 0.004 6 0 no 0.116 0 0
1 20 LYS QG 99 no 0.0 0.0 0.000 0.014 0.014 2 0 no 0.143 0 0
1 21 GLU QB 16 no 91.7 98.3 0.526 0.535 0.009 6 0 no 0.268 0 0
1 21 GLU QG 62 no 0.0 0.0 0.000 0.030 0.030 4 0 no 0.332 0 0
1 22 LEU QB 61 no 58.3 99.6 0.005 0.005 0.000 4 0 no 0.025 0 0
1 22 LEU QD 35 no 94.4 96.3 2.641 2.743 0.102 5 1 no 0.272 0 0
1 24 GLN QB 60 no 91.7 97.6 0.551 0.564 0.014 4 0 no 0.286 0 0
1 24 GLN QG 59 no 100.0 0.0 0.000 0.071 0.071 4 0 no 0.378 0 0
1 25 LEU QB 58 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.279 0 0
1 25 LEU QD 34 no 61.1 93.5 1.044 1.116 0.072 5 1 no 0.274 0 0
1 26 GLU QB 15 no 88.9 92.8 0.670 0.722 0.052 6 0 no 0.260 0 0
1 26 GLU QG 57 no 0.0 0.0 0.000 0.048 0.048 4 0 no 0.302 0 0
1 27 LYS QB 14 no 97.2 100.0 0.086 0.086 0.000 6 0 no 0.026 0 0
1 27 LYS QG 98 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.102 0 0
1 28 GLU QB 13 no 86.1 99.0 0.707 0.714 0.007 6 0 no 0.237 0 0
1 28 GLU QG 56 no 0.0 0.0 0.000 0.075 0.075 4 0 no 0.348 0 0
1 29 LEU QB 55 no 5.6 96.9 0.002 0.002 0.000 4 0 no 0.024 0 0
1 29 LEU QD 33 no 91.7 97.2 3.437 3.537 0.100 5 1 no 0.293 0 0
1 30 GLN QB 54 no 86.1 97.0 0.538 0.554 0.017 4 0 no 0.322 0 0
1 30 GLN QG 53 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.295 0 0
1 39 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 41 CYS QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 46 PRO QB 94 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 47 LEU QB 52 no 100.0 99.5 0.656 0.659 0.003 4 0 no 0.142 0 0
1 47 LEU QD 93 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.109 0 0
1 48 TYR QB 92 no 86.1 96.1 0.166 0.173 0.007 2 0 no 0.218 0 0
1 49 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 53 LEU QB 32 no 69.4 98.0 0.521 0.532 0.010 5 1 no 0.273 0 0
1 53 LEU QD 28 no 16.7 59.1 0.070 0.118 0.048 5 0 no 0.196 0 0
1 54 LYS QB 51 no 100.0 100.0 0.543 0.543 0.000 4 0 no 0.021 0 0
1 54 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 55 LYS QB 50 no 100.0 0.4 0.000 0.018 0.018 4 0 no 0.169 0 0
1 55 LYS QG 89 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.074 0 0
1 56 LYS QB 49 no 100.0 99.4 0.313 0.315 0.002 4 0 no 0.062 0 0
1 56 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 57 LEU QB 12 no 11.1 98.0 0.019 0.019 0.000 6 0 no 0.038 0 0
1 57 LEU QD 31 no 83.3 86.6 0.475 0.549 0.074 5 1 no 0.258 0 0
1 59 GLN QB 11 no 100.0 98.5 0.605 0.614 0.009 6 0 no 0.107 0 0
1 59 GLN QG 48 no 100.0 0.0 0.000 0.055 0.055 4 0 no 0.210 0 0
1 60 LEU QB 47 no 97.2 99.8 0.396 0.396 0.001 4 0 no 0.093 0 0
1 60 LEU QD 30 no 100.0 0.0 0.000 0.067 0.067 5 1 no 0.343 0 0
1 61 LYS QB 10 no 100.0 0.6 0.000 0.008 0.008 6 0 no 0.103 0 0
1 61 LYS QG 87 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.135 0 0
1 62 TRP QB 9 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.096 0 0
1 63 LYS QB 8 no 100.0 99.4 0.304 0.306 0.002 6 0 no 0.062 0 0
1 63 LYS QG 86 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.066 0 0
1 64 LEU QB 46 no 80.6 98.4 0.295 0.300 0.005 4 0 no 0.186 0 0
1 64 LEU QD 29 no 58.3 71.9 0.269 0.374 0.105 5 1 no 0.493 0 0
1 65 GLN QB 45 no 94.4 96.2 0.645 0.671 0.025 4 0 no 0.296 0 0
1 65 GLN QG 44 no 100.0 0.0 0.000 0.034 0.034 4 0 no 0.233 0 0
1 67 LEU QB 43 no 100.0 96.4 0.349 0.362 0.013 4 0 no 0.227 0 0
1 67 LEU QD 42 no 11.1 0.0 0.000 0.124 0.124 4 0 no 0.570 0 1
1 68 LYS QB 41 no 94.4 100.0 0.130 0.130 0.000 4 0 no 0.047 0 0
1 68 LYS QG 85 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.119 0 0
1 69 LYS QB 7 no 91.7 91.1 0.041 0.045 0.004 6 0 no 0.100 0 0
1 69 LYS QG 84 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.211 0 0
1 70 LYS QB 6 no 86.1 75.1 0.002 0.002 0.001 6 0 no 0.078 0 0
1 70 LYS QG 83 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.134 0 0
1 71 ASN QB 40 no 100.0 100.0 0.278 0.278 0.000 4 0 no 0.004 0 0
1 73 GLN QB 5 no 33.3 22.2 0.017 0.076 0.060 6 0 no 0.278 0 0
1 73 GLN QG 39 no 2.8 0.0 0.000 0.131 0.131 4 0 no 0.310 0 0
1 74 LEU QB 4 no 100.0 100.0 0.153 0.153 0.000 6 0 no 0.000 0 0
1 74 LEU QD 79 no 66.7 82.5 0.170 0.206 0.036 4 2 no 0.210 0 0
1 75 LYS QB 3 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0
1 75 LYS QG 82 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.131 0 0
1 76 LYS QB 38 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.106 0 0
1 76 LYS QG 81 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.119 0 0
1 77 LYS QB 2 no 100.0 90.0 0.141 0.157 0.016 6 0 no 0.154 0 0
1 77 LYS QG 80 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.082 0 0
1 78 LEU QB 1 no 36.1 95.6 0.034 0.035 0.002 6 0 no 0.061 0 0
1 78 LEU QD 25 no 80.6 0.0 0.000 0.045 0.045 6 2 no 0.311 0 0
1 79 GLN QB 37 no 100.0 91.8 0.491 0.535 0.044 4 0 no 0.247 0 0
1 79 GLN QG 36 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.088 0 0
stop_
save_
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