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 |
|
|
450888 |
2rn8   |
11018 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rn8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_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 1.626
_Stereo_assign_list.Total_e_high_states 80.160
_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 3 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 3 PRO QG 70 no 100.0 98.6 2.583 2.621 0.038 3 1 no 0.501 0 1
1 4 GLU QB 55 no 100.0 96.4 3.431 3.560 0.130 8 4 no 0.394 0 0
1 4 GLU QG 71 no 30.0 10.5 0.005 0.045 0.040 3 2 no 0.232 0 0
1 5 GLU QG 49 no 100.0 84.7 0.714 0.843 0.129 9 2 no 0.394 0 0
1 7 LEU QB 36 no 100.0 97.7 3.653 3.740 0.086 13 4 no 0.367 0 0
1 7 LEU QD 22 no 100.0 99.9 3.682 3.684 0.002 16 5 no 0.123 0 0
1 8 VAL QG 7 no 100.0 99.6 5.371 5.391 0.019 20 7 no 0.212 0 0
1 9 ILE QG 10 no 100.0 99.3 2.162 2.178 0.016 19 2 no 0.244 0 0
1 11 LEU QB 16 no 100.0 100.0 0.000 0.000 0.000 18 4 no 0.010 0 0
1 11 LEU QD 4 no 100.0 100.0 0.543 0.543 0.000 20 4 no 0.030 0 0
1 12 TYR QB 33 no 100.0 99.6 0.125 0.126 0.000 13 0 no 0.068 0 0
1 13 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 GLN QE 72 no 65.0 95.2 0.265 0.278 0.013 2 0 no 0.308 0 0
1 17 ASN QB 68 no 65.0 87.4 0.028 0.032 0.004 4 2 no 0.208 0 0
1 17 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 18 ASP QB 48 no 95.0 56.7 0.018 0.032 0.014 9 2 no 0.194 0 0
1 19 PRO QB 54 no 95.0 52.2 0.141 0.269 0.129 8 4 no 0.421 0 0
1 19 PRO QD 40 no 95.0 55.4 0.141 0.254 0.113 12 5 no 0.421 0 0
1 20 GLN QB 43 no 85.0 99.9 0.553 0.554 0.001 11 1 no 0.075 0 0
1 20 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 LEU QB 29 no 100.0 98.9 2.218 2.243 0.025 15 6 no 0.254 0 0
1 22 LEU QD 9 no 100.0 99.3 1.749 1.762 0.013 20 10 no 0.144 0 0
1 24 LEU QB 5 no 100.0 99.3 0.518 0.522 0.004 20 5 no 0.171 0 0
1 24 LEU QD 3 no 100.0 99.5 7.987 8.028 0.041 24 7 no 0.285 0 0
1 25 ARG QB 53 no 100.0 0.0 0.000 0.040 0.040 8 2 no 0.206 0 0
1 25 ARG QG 39 no 95.0 40.4 0.058 0.144 0.086 12 3 no 0.443 0 0
1 27 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 29 GLU QG 38 no 100.0 99.1 4.766 4.810 0.044 12 2 no 0.252 0 0
1 30 TYR QB 23 no 100.0 98.6 0.304 0.308 0.004 16 6 no 0.123 0 0
1 31 TYR QB 11 no 20.0 93.6 0.090 0.096 0.006 19 5 no 0.230 0 0
1 32 LEU QB 18 no 90.0 63.4 0.030 0.047 0.017 18 8 no 0.281 0 0
1 32 LEU QD 24 no 75.0 74.1 0.083 0.112 0.029 16 8 no 0.483 0 0
1 33 LEU QB 28 no 75.0 97.4 0.919 0.944 0.025 15 6 no 0.305 0 0
1 33 LEU QD 2 no 100.0 98.9 4.806 4.861 0.055 25 14 no 0.352 0 0
1 35 SER QB 31 no 100.0 91.5 1.327 1.450 0.123 14 3 no 0.412 0 0
1 36 SER QB 50 no 60.0 83.2 0.093 0.112 0.019 8 0 no 0.237 0 0
1 37 GLU QG 66 no 5.0 83.0 0.004 0.005 0.001 4 0 no 0.083 0 0
1 38 ILE QG 46 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.180 0 0
1 39 HIS QB 30 no 100.0 97.9 1.552 1.585 0.033 14 2 no 0.336 0 0
1 40 TRP QB 27 no 100.0 99.6 4.489 4.507 0.017 15 5 no 0.336 0 0
1 41 TRP QB 35 no 100.0 99.9 1.030 1.031 0.001 13 1 no 0.084 0 0
1 42 ARG QB 12 no 100.0 94.4 0.767 0.812 0.045 19 6 no 0.305 0 0
1 42 ARG QG 15 no 100.0 94.9 0.076 0.080 0.004 18 4 no 0.163 0 0
1 43 VAL QG 20 no 100.0 100.0 2.643 2.644 0.000 17 7 no 0.062 0 0
1 44 GLN QB 14 no 100.0 96.2 0.048 0.050 0.002 19 12 no 0.127 0 0
1 44 GLN QE 56 no 60.0 96.7 0.012 0.012 0.000 8 8 no 0.047 0 0
1 44 GLN QG 25 no 100.0 97.0 0.380 0.391 0.012 16 9 no 0.172 0 0
1 45 ASP QB 34 no 100.0 98.6 1.184 1.201 0.017 13 1 no 0.230 0 0
1 46 LYS QB 41 no 100.0 100.0 0.048 0.048 0.000 11 0 no 0.000 0 0
1 47 ASN QB 44 no 100.0 100.0 0.050 0.050 0.000 11 2 no 0.000 0 0
1 47 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 GLY QA 64 no 80.0 99.6 0.292 0.293 0.001 5 1 no 0.065 0 0
1 49 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 50 GLU QB 45 no 75.0 98.2 0.690 0.703 0.013 11 3 no 0.144 0 0
1 51 GLY QA 37 no 100.0 100.0 0.024 0.024 0.000 13 5 no 0.254 0 0
1 52 TYR QB 26 no 100.0 99.3 2.487 2.504 0.017 15 3 no 0.263 0 0
1 54 PRO QB 8 no 100.0 100.0 0.012 0.012 0.000 20 9 no 0.147 0 0
1 54 PRO QD 13 no 100.0 100.0 0.180 0.180 0.000 19 11 no 0.000 0 0
1 54 PRO QG 19 no 100.0 99.7 0.856 0.859 0.003 18 9 no 0.217 0 0
1 55 SER QB 57 no 10.0 8.6 0.000 0.004 0.004 7 0 no 0.198 0 0
1 56 SER QB 65 no 35.0 19.1 0.003 0.016 0.013 4 0 no 0.196 0 0
1 57 TYR QB 21 no 100.0 100.0 0.053 0.053 0.000 16 5 no 0.000 0 0
1 58 LEU QB 17 no 45.0 99.2 0.697 0.703 0.005 18 6 no 0.131 0 0
1 58 LEU QD 1 no 100.0 99.2 11.236 11.322 0.085 25 8 no 0.281 0 0
1 59 VAL QG 47 no 100.0 94.5 0.163 0.172 0.009 10 1 no 0.131 0 0
1 60 GLU QG 42 no 100.0 98.4 1.038 1.055 0.017 11 1 no 0.211 0 0
1 61 LYS QB 6 no 100.0 78.8 0.086 0.109 0.023 20 6 no 0.191 0 0
1 61 LYS QD 32 no 100.0 0.0 0.000 0.023 0.023 14 7 no 0.191 0 0
1 61 LYS QE 62 no 15.0 100.0 0.037 0.037 0.000 6 5 no 0.000 0 0
1 62 SER QB 63 no 85.0 74.4 0.030 0.040 0.010 5 0 no 0.201 0 0
1 63 PRO QB 61 no 35.0 93.7 0.001 0.001 0.000 6 2 no 0.024 0 0
1 63 PRO QD 59 no 45.0 45.3 0.002 0.004 0.002 7 2 no 0.165 0 0
1 64 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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