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 |
|
|
565548 |
2lwz   |
18654 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lwz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 9.1
_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 28.412
_Stereo_assign_list.Total_e_high_states 685.666
_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 1 PHE QB 30 no 100.0 95.8 0.369 0.386 0.016 14 10 no 0.136 0 0
1 1 PHE QD 13 yes 100.0 99.9 15.322 15.342 0.020 19 13 no 0.136 0 0
1 2 VAL QG 35 no 100.0 99.3 1.311 1.321 0.010 12 4 no 0.113 0 0
1 3 ASN QB 34 no 95.0 93.5 0.127 0.135 0.009 12 4 no 0.155 0 0
1 3 ASN QD 61 no 100.0 98.6 0.531 0.539 0.007 7 5 no 0.115 0 0
1 4 GLN QB 28 no 100.0 4.1 0.000 0.003 0.003 14 6 no 0.083 0 0
1 4 GLN QE 42 no 100.0 100.0 0.000 0.000 0.000 11 9 no 0.026 0 0
1 5 HIS QB 63 no 70.0 60.0 0.017 0.028 0.011 6 0 no 0.144 0 0
1 6 LEU QB 9 no 100.0 92.0 0.225 0.244 0.020 22 12 no 0.156 0 0
1 6 LEU QD 4 no 100.0 47.4 2.297 4.843 2.547 34 20 no 0.000 0 0
1 7 CYS QB 51 no 100.0 99.4 0.911 0.916 0.006 8 2 no 0.106 0 0
1 8 GLY QA 71 no 100.0 99.9 0.912 0.913 0.001 4 0 no 0.039 0 0
1 9 SER QB 75 no 100.0 100.0 1.537 1.537 0.000 3 1 no 0.000 0 0
1 10 ASP QB 18 no 100.0 97.4 0.550 0.564 0.014 17 7 no 0.106 0 0
1 11 LEU QB 40 no 100.0 100.0 0.018 0.018 0.000 11 5 no 0.000 0 0
1 11 LEU QD 5 no 100.0 100.0 2.143 2.143 0.000 33 21 no 0.000 0 0
1 12 VAL QG 11 no 100.0 99.9 3.860 3.862 0.002 19 6 no 0.064 0 0
1 13 GLU QG 48 no 100.0 100.0 2.872 2.872 0.000 8 1 no 0.007 0 0
1 15 LEU QB 38 no 100.0 100.0 0.452 0.452 0.000 12 7 no 0.000 0 0
1 15 LEU QD 2 no 100.0 88.0 12.058 13.705 1.647 42 24 no 0.000 0 0
1 16 TYR QD 31 yes 100.0 99.9 25.912 25.941 0.029 13 3 no 0.158 0 0
1 16 TYR QE 77 yes 100.0 100.0 4.671 4.671 0.000 1 1 no 0.005 0 0
1 17 LEU QB 26 no 100.0 99.0 2.667 2.693 0.026 14 4 no 0.164 0 0
1 17 LEU QD 17 no 100.0 61.3 9.611 15.670 6.059 18 10 no 0.000 0 0
1 18 VAL QG 1 no 100.0 100.0 6.213 6.213 0.000 43 18 no 0.001 0 0
1 19 CYS QB 16 no 100.0 99.1 2.896 2.921 0.025 18 8 no 0.142 0 0
1 20 GLY QA 32 no 100.0 96.4 0.279 0.290 0.010 12 0 no 0.105 0 0
1 21 GLU QB 57 no 100.0 99.2 0.510 0.515 0.004 7 0 no 0.084 0 0
1 22 ARG QB 10 no 100.0 100.0 3.085 3.086 0.000 20 12 no 0.022 0 0
1 22 ARG QD 44 no 100.0 99.7 3.865 3.876 0.011 10 7 no 0.142 0 0
1 23 GLY QA 50 no 100.0 99.1 1.496 1.509 0.013 8 2 no 0.221 0 0
1 24 PHE QB 15 no 100.0 100.0 5.926 5.928 0.002 18 8 no 0.046 0 0
1 24 PHE QD 21 no 100.0 100.0 60.652 60.673 0.022 16 10 no 0.128 0 0
1 24 PHE QE 41 no 100.0 94.7 83.770 88.448 4.678 11 7 no 0.094 0 0
1 25 PHE QD 66 no 100.0 100.0 13.523 13.523 0.000 5 0 no 0.000 0 0
1 25 PHE QE 60 no 100.0 100.0 45.907 45.918 0.010 7 3 no 0.099 0 0
1 26 TYR QD 22 no 100.0 100.0 51.351 51.363 0.012 15 5 no 0.099 0 0
1 26 TYR QE 37 no 100.0 100.0 23.056 23.056 0.000 12 6 no 0.000 0 0
1 28 ASP QB 25 no 100.0 100.0 3.927 3.928 0.002 14 0 no 0.074 0 0
1 29 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 29 PRO QG 70 no 100.0 100.0 0.982 0.982 0.000 4 0 no 0.024 0 0
1 32 GLY QA 73 no 25.0 8.2 0.000 0.001 0.001 3 0 no 0.091 0 0
1 34 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 34 PRO QG 59 no 100.0 100.0 0.182 0.182 0.000 7 3 no 0.024 0 0
1 35 ARG QD 45 no 100.0 98.0 0.180 0.184 0.004 9 3 no 0.081 0 0
1 36 ARG QG 55 no 90.0 98.1 0.816 0.832 0.016 7 0 no 0.178 0 0
1 37 GLY QA 58 no 100.0 99.8 0.876 0.878 0.002 7 2 no 0.105 0 0
1 38 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 39 VAL QG 12 no 100.0 100.0 3.564 3.564 0.000 19 10 no 0.000 0 0
1 40 GLU QG 74 no 20.0 96.9 0.109 0.113 0.004 3 1 no 0.142 0 0
1 41 GLN QB 43 no 100.0 99.4 3.553 3.573 0.020 10 6 no 0.156 0 0
1 41 GLN QE 54 no 100.0 98.5 0.357 0.363 0.005 8 7 no 0.093 0 0
1 41 GLN QG 64 no 100.0 97.3 0.196 0.201 0.005 6 4 no 0.093 0 0
1 42 CYS QB 69 no 100.0 100.0 0.081 0.081 0.000 4 0 no 0.000 0 0
1 43 CYS QB 49 no 100.0 99.5 2.243 2.254 0.011 8 2 no 0.129 0 0
1 44 HIS QB 46 no 50.0 94.2 0.106 0.113 0.007 8 0 no 0.123 0 0
1 45 SER QB 65 no 65.0 92.2 0.030 0.033 0.003 5 0 no 0.068 0 0
1 46 ILE QG 68 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 48 SER QB 62 no 100.0 99.6 2.092 2.100 0.008 6 0 no 0.116 0 0
1 49 LEU QD 7 no 100.0 100.0 0.460 0.460 0.000 23 13 no 0.000 0 0
1 50 TYR QB 29 no 100.0 44.2 1.062 2.402 1.340 14 7 no 0.077 0 0
1 50 TYR QD 24 yes 100.0 99.9 35.738 35.777 0.040 15 8 no 0.107 0 0
1 50 TYR QE 76 yes 100.0 99.2 1.330 1.340 0.010 2 2 no 0.077 0 0
1 51 GLN QB 19 no 100.0 99.5 6.236 6.266 0.030 16 7 no 0.144 0 0
1 51 GLN QE 53 no 100.0 99.2 1.424 1.436 0.011 8 7 no 0.103 0 0
1 51 GLN QG 36 no 100.0 99.1 1.577 1.592 0.015 12 6 no 0.102 0 0
1 52 LEU QB 8 no 100.0 98.1 2.559 2.609 0.050 22 10 no 0.222 0 0
1 52 LEU QD 3 no 100.0 75.8 35.784 47.209 11.425 35 21 no 0.000 0 0
1 53 GLU QB 33 no 100.0 98.8 0.320 0.324 0.004 12 4 no 0.067 0 0
1 54 ASN QB 20 no 100.0 99.3 3.370 3.394 0.024 16 8 no 0.155 0 0
1 54 ASN QD 52 no 100.0 99.9 3.767 3.770 0.004 8 6 no 0.062 0 0
1 55 TYR QB 23 no 100.0 94.8 0.537 0.566 0.029 15 7 no 0.171 0 0
1 55 TYR QD 6 yes 100.0 99.9 90.997 91.051 0.054 24 11 no 0.171 0 0
1 55 TYR QE 14 yes 100.0 99.9 55.460 55.495 0.035 18 8 no 0.156 0 0
1 56 CYS QB 27 no 100.0 99.6 4.951 4.969 0.018 14 6 no 0.147 0 0
1 57 ASN QB 39 no 100.0 97.6 0.203 0.208 0.005 12 8 no 0.160 0 0
1 57 ASN QD 67 no 100.0 98.9 1.284 1.298 0.014 5 5 no 0.221 0 0
stop_
save_
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