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 |
|
|
384336 |
1kft   |
5217 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1kft
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 5.7
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 11.4
_Stereo_assign_list.Model_count 22
_Stereo_assign_list.Total_e_low_states 6.435
_Stereo_assign_list.Total_e_high_states 42.984
_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 24 SER QB 47 no 68.2 8.5 0.008 0.090 0.083 6 0 no 0.702 0 3
1 27 GLU QB 39 no 86.4 86.8 0.215 0.248 0.033 8 5 no 0.503 0 1
1 27 GLU QG 31 no 95.5 95.1 0.195 0.205 0.010 9 4 no 0.252 0 0
1 30 GLU QB 70 no 31.8 18.9 0.013 0.070 0.057 1 0 no 0.578 0 3
1 30 GLU QG 54 no 59.1 5.2 0.046 0.887 0.841 5 0 yes 1.838 6 10
1 31 GLY QA 53 no 77.3 87.2 0.182 0.209 0.027 5 0 no 0.289 0 0
1 33 GLY QA 57 no 100.0 100.0 0.924 0.924 0.000 5 4 no 0.031 0 0
1 34 PRO QB 51 no 100.0 96.7 0.544 0.562 0.019 6 3 no 0.233 0 0
1 34 PRO QD 26 no 100.0 99.9 1.340 1.342 0.002 10 10 no 0.152 0 0
1 34 PRO QG 32 no 100.0 99.8 1.924 1.928 0.004 9 7 no 0.138 0 0
1 35 LYS QB 43 no 45.5 44.9 0.038 0.084 0.046 7 2 no 0.509 0 1
1 35 LYS QD 50 no 45.5 55.8 0.148 0.265 0.117 6 2 no 0.991 0 2
1 36 ARG QB 11 no 54.5 44.2 0.195 0.441 0.246 14 5 no 0.743 0 3
1 36 ARG QD 8 yes 81.8 66.0 1.546 2.343 0.797 15 7 yes 1.686 6 12
1 36 ARG QG 22 no 63.6 32.5 0.379 1.165 0.786 11 7 yes 1.587 8 8
1 37 ARG QB 56 no 95.5 97.6 0.598 0.613 0.015 5 3 no 0.059 0 0
1 37 ARG QD 46 no 72.7 41.8 0.467 1.117 0.651 7 5 yes 1.703 5 6
1 37 ARG QG 6 no 81.8 62.9 0.219 0.348 0.129 16 10 no 0.730 0 6
1 38 GLN QG 29 no 54.5 20.3 0.042 0.210 0.167 9 1 no 0.735 0 10
1 39 MET QB 21 no 95.5 99.4 0.047 0.047 0.000 11 4 no 0.061 0 0
1 39 MET QG 10 no 95.5 93.6 0.711 0.760 0.049 14 4 no 0.910 0 1
1 40 LEU QB 42 no 100.0 88.5 0.279 0.316 0.036 7 1 no 0.694 0 2
1 41 LEU QB 15 no 100.0 100.0 1.281 1.282 0.000 12 2 no 0.081 0 0
1 42 LYS QB 59 no 95.5 98.6 2.738 2.776 0.038 3 0 no 0.904 0 1
1 42 LYS QD 3 no 95.5 98.0 0.635 0.648 0.013 16 3 no 0.284 0 0
1 43 TYR QB 18 no 100.0 100.0 2.032 2.033 0.001 11 0 no 0.090 0 0
1 44 MET QB 20 no 100.0 99.6 1.212 1.217 0.005 11 4 no 0.192 0 0
1 44 MET QG 16 no 95.5 92.2 0.133 0.144 0.011 12 5 no 0.358 0 0
1 45 GLY QA 48 no 100.0 98.7 0.515 0.522 0.007 6 1 no 0.131 0 0
1 46 GLY QA 28 no 86.4 83.9 0.056 0.066 0.011 9 0 no 0.359 0 0
1 47 LEU QB 24 no 59.1 12.2 0.016 0.128 0.112 10 1 no 0.514 0 1
1 48 GLN QB 41 no 100.0 98.4 0.787 0.800 0.013 7 0 no 0.176 0 0
1 48 GLN QG 65 no 77.3 87.4 0.196 0.224 0.028 2 1 no 0.603 0 2
1 49 GLY QA 49 no 100.0 99.7 0.204 0.204 0.001 6 2 no 0.069 0 0
1 50 LEU QB 4 no 100.0 99.2 0.765 0.771 0.006 16 4 no 0.189 0 0
1 51 ARG QB 55 no 95.5 96.2 1.016 1.055 0.040 5 3 no 0.589 0 2
1 51 ARG QG 9 no 86.4 78.2 0.257 0.329 0.072 14 3 no 0.682 0 2
1 52 ASN QB 38 no 45.5 70.2 0.649 0.925 0.276 8 2 no 0.626 0 8
1 54 SER QB 40 no 95.5 92.2 0.028 0.030 0.002 7 0 no 0.529 0 1
1 56 GLU QB 27 no 100.0 92.8 0.326 0.351 0.025 9 0 no 0.257 0 0
1 56 GLU QG 37 no 40.9 38.2 0.038 0.100 0.062 8 2 no 0.591 0 1
1 57 GLU QB 5 yes 95.5 83.6 1.271 1.520 0.249 16 5 yes 1.199 2 4
1 57 GLU QG 45 no 63.6 10.7 0.042 0.394 0.352 7 3 yes 1.286 1 9
1 60 LYS QB 36 no 100.0 97.4 0.296 0.304 0.008 8 2 no 0.236 0 0
1 60 LYS QD 30 no 36.4 58.7 0.028 0.048 0.020 9 3 no 0.560 0 1
1 60 LYS QE 63 no 95.5 73.4 0.013 0.018 0.005 2 0 no 0.564 0 1
1 60 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 62 PRO QB 13 no 100.0 99.3 1.119 1.127 0.008 13 10 no 0.157 0 0
1 62 PRO QD 12 no 100.0 97.4 1.548 1.590 0.042 14 9 no 0.247 0 0
1 62 PRO QG 17 no 100.0 99.9 0.827 0.827 0.001 12 9 no 0.055 0 0
1 63 GLY QA 44 no 100.0 99.7 0.650 0.652 0.002 7 3 no 0.104 0 0
1 65 SER QB 23 no 95.5 87.2 0.388 0.445 0.057 10 0 no 0.905 0 1
1 66 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 GLN QG 64 no 22.7 99.7 0.007 0.007 0.000 2 1 no 0.020 0 0
1 67 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QB 1 no 100.0 98.1 0.708 0.722 0.014 17 0 no 0.161 0 0
1 70 GLU QB 25 no 100.0 99.2 1.064 1.073 0.008 10 2 no 0.172 0 0
1 70 GLU QG 7 no 95.5 95.6 0.598 0.625 0.027 15 5 no 0.517 0 1
1 71 LYS QB 34 no 100.0 97.9 1.133 1.157 0.024 8 1 no 0.204 0 0
1 71 LYS QD 33 no 100.0 99.6 0.402 0.404 0.002 8 1 no 0.137 0 0
1 71 LYS QE 68 no 54.5 51.4 0.520 1.012 0.492 1 0 yes 1.642 11 11
1 71 LYS QG 58 no 95.5 99.0 0.111 0.112 0.001 4 0 no 0.099 0 0
1 73 PHE QB 2 yes 100.0 99.9 0.107 0.107 0.000 16 0 no 0.037 0 0
1 74 TRP QB 19 no 100.0 100.0 0.348 0.348 0.000 11 2 no 0.015 0 0
1 75 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 76 LEU QB 35 yes 81.8 95.7 1.443 1.507 0.065 8 2 no 0.752 0 1
1 77 LYS QB 14 no 36.4 72.8 0.006 0.008 0.002 12 2 no 0.150 0 0
1 77 LYS QE 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 LYS QG 60 no 36.4 96.3 0.078 0.081 0.003 3 2 no 0.149 0 0
1 78 HIS QB 52 no 72.7 80.6 0.898 1.114 0.216 5 0 yes 1.536 1 3
stop_
save_
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