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 |
|
|
375133 |
1ev0   |
4237 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ev0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_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 0.370
_Stereo_assign_list.Total_e_high_states 35.356
_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 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 SER QB 66 no 100.0 98.9 0.072 0.073 0.001 8 0 no 0.126 0 0
1 5 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.021 0 0
1 6 PRO QD 30 no 100.0 99.6 0.563 0.566 0.002 16 6 no 0.079 0 0
1 6 PRO QG 44 no 100.0 100.0 1.024 1.024 0.000 11 0 no 0.000 0 0
1 8 TYR QB 16 no 100.0 100.0 0.067 0.067 0.000 19 6 no 0.000 0 0
1 9 LEU QB 38 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.079 0 0
1 9 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 GLN QB 26 no 100.0 100.0 0.989 0.989 0.000 16 4 no 0.024 0 0
1 11 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QB 48 no 100.0 97.8 0.679 0.694 0.015 10 0 no 0.110 0 0
1 12 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 19 4 no 0.000 0 0
1 13 ARG QB 47 no 100.0 99.0 2.947 2.978 0.030 10 0 no 0.128 0 0
1 13 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 LYS QB 75 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.124 0 0
1 14 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 ASP QB 2 no 100.0 97.8 0.485 0.496 0.011 22 4 no 0.120 0 0
1 16 ILE QG 108 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 17 LEU QB 72 no 100.0 99.4 0.624 0.628 0.004 7 0 no 0.072 0 0
1 17 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 18 GLU QG 64 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.076 0 0
1 19 VAL QG 13 no 100.0 99.8 0.035 0.035 0.000 19 4 no 0.033 0 0
1 22 LYS QB 63 no 100.0 100.0 0.356 0.356 0.000 8 0 no 0.000 0 0
1 23 TYR QB 22 no 100.0 99.0 2.242 2.265 0.024 17 2 no 0.157 0 0
1 26 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.020 0 0
1 27 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.025 0 0
1 28 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 28 PRO QG 86 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 30 MET QB 8 no 100.0 99.5 0.965 0.970 0.004 19 0 no 0.073 0 0
1 30 MET QG 82 no 40.0 99.4 0.005 0.005 0.000 5 0 no 0.021 0 0
1 31 VAL QG 93 no 100.0 100.0 0.152 0.152 0.000 4 0 no 0.000 0 0
1 33 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 34 GLN QB 71 no 100.0 100.0 0.111 0.111 0.000 7 0 no 0.000 0 0
1 34 GLN QE 85 no 90.0 99.9 1.096 1.097 0.001 5 2 no 0.095 0 0
1 34 GLN QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QB 20 no 100.0 80.4 0.106 0.132 0.026 17 0 no 0.188 0 0
1 36 GLU QB 41 no 100.0 99.9 2.576 2.579 0.004 12 4 no 0.105 0 0
1 36 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0
1 39 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.022 0 0
1 41 ASP QB 6 no 100.0 100.0 0.248 0.248 0.000 20 6 no 0.015 0 0
1 42 ILE QG 4 no 100.0 98.9 0.436 0.441 0.005 21 8 no 0.074 0 0
1 43 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0
1 44 ILE QG 54 no 100.0 99.4 0.529 0.533 0.003 9 4 no 0.057 0 0
1 45 LEU QB 32 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.052 0 0
1 47 LEU QB 53 no 100.0 99.9 0.096 0.096 0.000 9 4 no 0.032 0 0
1 48 ASN QB 18 no 100.0 97.3 0.730 0.750 0.020 18 0 no 0.144 0 0
1 48 ASN QD 34 no 100.0 100.0 0.004 0.004 0.000 13 2 no 0.112 0 0
1 51 LEU QB 50 no 100.0 98.3 0.696 0.708 0.012 10 4 no 0.136 0 0
1 52 PRO QD 12 no 100.0 0.0 0.000 0.000 0.000 19 4 no 0.000 0 0
1 53 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
2 1 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 2 SER QB 60 no 100.0 98.9 0.072 0.073 0.001 8 0 no 0.125 0 0
2 5 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.022 0 0
2 6 PRO QD 28 no 100.0 99.6 0.563 0.565 0.002 16 6 no 0.080 0 0
2 6 PRO QG 43 no 100.0 100.0 1.024 1.024 0.000 11 0 no 0.000 0 0
2 8 TYR QB 15 no 100.0 100.0 0.067 0.067 0.000 19 6 no 0.000 0 0
2 9 LEU QB 37 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.080 0 0
2 9 LEU QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 10 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 11 GLN QB 24 no 100.0 100.0 0.989 0.989 0.000 16 4 no 0.025 0 0
2 11 GLN QE 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 12 LEU QB 46 no 100.0 97.8 0.678 0.694 0.015 10 0 no 0.112 0 0
2 12 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 19 4 no 0.000 0 0
2 13 ARG QB 45 no 100.0 99.0 2.948 2.978 0.031 10 0 no 0.128 0 0
2 13 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 14 LYS QB 73 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.124 0 0
2 14 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 15 ASP QB 1 no 100.0 97.8 0.485 0.496 0.011 22 4 no 0.119 0 0
2 16 ILE QG 102 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
2 17 LEU QB 70 no 100.0 99.4 0.624 0.628 0.004 7 0 no 0.072 0 0
2 17 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 18 GLU QG 58 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.076 0 0
2 19 VAL QG 10 no 100.0 99.8 0.035 0.035 0.000 19 4 no 0.034 0 0
2 22 LYS QB 57 no 100.0 100.0 0.356 0.356 0.000 8 0 no 0.000 0 0
2 23 TYR QB 21 no 100.0 99.0 2.242 2.265 0.023 17 2 no 0.157 0 0
2 26 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.020 0 0
2 27 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.025 0 0
2 28 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 28 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 30 MET QB 7 no 100.0 99.5 0.965 0.970 0.004 19 0 no 0.073 0 0
2 30 MET QG 81 no 40.0 99.5 0.005 0.005 0.000 5 0 no 0.021 0 0
2 31 VAL QG 88 no 100.0 100.0 0.152 0.152 0.000 4 0 no 0.000 0 0
2 33 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
2 34 GLN QB 69 no 100.0 100.0 0.111 0.111 0.000 7 0 no 0.000 0 0
2 34 GLN QE 83 no 90.0 99.9 1.095 1.096 0.001 5 2 no 0.094 0 0
2 34 GLN QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 35 LEU QB 19 no 100.0 80.4 0.106 0.132 0.026 17 0 no 0.188 0 0
2 36 GLU QB 39 no 100.0 99.9 2.577 2.580 0.004 12 4 no 0.105 0 0
2 36 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 37 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 37 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 38 LYS QE 56 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
2 39 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 40 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.021 0 0
2 41 ASP QB 5 no 100.0 100.0 0.248 0.248 0.000 20 6 no 0.015 0 0
2 42 ILE QG 3 no 100.0 98.8 0.437 0.442 0.005 21 8 no 0.074 0 0
2 43 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
2 44 ILE QG 52 no 100.0 99.4 0.530 0.533 0.003 9 4 no 0.056 0 0
2 45 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.047 0 0
2 47 LEU QB 51 no 100.0 99.9 0.096 0.096 0.000 9 4 no 0.031 0 0
2 48 ASN QB 17 no 100.0 70.7 0.049 0.070 0.020 18 0 no 0.143 0 0
2 48 ASN QD 33 no 100.0 100.0 0.004 0.004 0.000 13 2 no 0.112 0 0
2 51 LEU QB 49 no 100.0 98.3 0.695 0.707 0.012 10 4 no 0.135 0 0
2 52 PRO QD 9 no 100.0 0.0 0.000 0.000 0.000 19 4 no 0.000 0 0
2 53 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
stop_
save_
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