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 |
|
|
603789 |
5i22   |
30010 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5i22
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_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 0.396
_Stereo_assign_list.Total_e_high_states 400.968
_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 ARG QG 96 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.043 0 0
1 3 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LEU QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 5 LEU QB 42 no 100.0 100.0 4.771 4.772 0.000 18 11 no 0.032 0 0
1 5 LEU QD 5 no 100.0 99.9 10.035 10.043 0.007 36 18 no 0.079 0 0
1 6 PRO QB 37 no 100.0 100.0 2.943 2.943 0.000 20 9 no 0.022 0 0
1 6 PRO QD 14 no 100.0 99.9 5.108 5.111 0.003 29 14 no 0.055 0 0
1 6 PRO QG 17 no 100.0 99.9 9.218 9.224 0.005 27 9 no 0.074 0 0
1 7 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PRO QD 48 no 100.0 100.0 3.557 3.558 0.001 17 6 no 0.056 0 0
1 7 PRO QG 75 no 100.0 100.0 2.336 2.336 0.000 10 4 no 0.039 0 0
1 8 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 9 PHE QB 38 no 100.0 100.0 3.797 3.797 0.000 20 14 no 0.011 0 0
1 10 MET QB 55 no 100.0 99.9 0.997 0.998 0.001 14 2 no 0.061 0 0
1 10 MET QG 71 no 0.0 0.0 0.000 0.001 0.001 10 0 no 0.035 0 0
1 11 PHE QB 52 no 100.0 99.9 2.560 2.563 0.003 16 6 no 0.061 0 0
1 12 LYS QB 34 no 100.0 99.9 4.668 4.674 0.006 21 7 no 0.070 0 0
1 12 LYS QD 93 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.053 0 0
1 12 LYS QE 29 no 100.0 99.9 2.042 2.045 0.002 23 15 no 0.065 0 0
1 12 LYS QG 19 no 100.0 100.0 3.028 3.028 0.000 26 7 no 0.010 0 0
1 13 VAL QG 2 no 100.0 100.0 41.867 41.872 0.005 47 6 no 0.070 0 0
1 14 GLN QB 95 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.040 0 0
1 14 GLN QE 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.027 0 0
1 16 GLN QB 64 no 100.0 99.9 4.072 4.074 0.003 13 6 no 0.086 0 0
1 16 GLN QE 35 no 100.0 99.8 2.089 2.093 0.004 21 10 no 0.086 0 0
1 16 GLN QG 54 no 100.0 100.0 3.456 3.456 0.000 14 2 no 0.026 0 0
1 17 HIS QB 25 no 100.0 99.2 1.519 1.530 0.012 24 9 no 0.430 0 0
1 18 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 19 TYR QB 31 no 100.0 99.9 4.775 4.778 0.004 22 8 no 0.059 0 0
1 23 ASP QB 69 no 100.0 100.0 1.545 1.546 0.001 11 0 no 0.048 0 0
1 25 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 26 GLU QB 43 no 100.0 99.9 3.251 3.253 0.003 17 2 no 0.069 0 0
1 26 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.023 0 0
1 27 LEU QB 28 no 100.0 100.0 3.763 3.764 0.001 23 11 no 0.059 0 0
1 27 LEU QD 20 no 0.0 0.0 0.000 0.003 0.003 26 10 no 0.056 0 0
1 28 GLN QE 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.033 0 0
1 29 LEU QB 13 no 100.0 99.9 8.802 8.807 0.005 29 10 no 0.102 0 0
1 29 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 30 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.044 0 0
1 30 LYS QE 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.019 0 0
1 32 GLY QA 77 no 100.0 100.0 0.799 0.799 0.000 9 2 no 0.027 0 0
1 33 ASP QB 18 no 100.0 99.9 2.554 2.555 0.001 26 4 no 0.071 0 0
1 34 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.040 0 0
1 35 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 28 10 no 0.024 0 0
1 36 LEU QB 6 no 100.0 99.9 6.501 6.509 0.007 35 17 no 0.081 0 0
1 36 LEU QD 4 no 100.0 0.0 0.000 0.002 0.002 38 18 no 0.062 0 0
1 37 VAL QG 7 no 100.0 100.0 24.010 24.011 0.001 34 7 no 0.044 0 0
1 38 ILE QG 62 no 100.0 100.0 7.394 7.394 0.000 14 8 no 0.033 0 0
1 39 PRO QB 100 no 100.0 100.0 1.152 1.152 0.000 5 0 no 0.024 0 0
1 39 PRO QD 53 no 100.0 99.8 1.586 1.589 0.003 14 2 no 0.052 0 0
1 40 PHE QB 39 no 100.0 100.0 7.287 7.290 0.003 18 3 no 0.089 0 0
1 41 GLN QE 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLN QG 94 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.089 0 0
1 42 ASN QB 32 no 100.0 99.8 2.133 2.137 0.004 22 9 no 0.087 0 0
1 42 ASN QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 43 PRO QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QD 70 no 100.0 99.9 4.282 4.285 0.003 11 6 no 0.087 0 0
1 43 PRO QG 110 no 100.0 99.9 0.611 0.611 0.000 3 0 no 0.043 0 0
1 44 GLU QG 72 no 100.0 100.0 2.144 2.144 0.000 10 3 no 0.025 0 0
1 45 GLU QB 60 no 100.0 99.9 2.005 2.006 0.001 14 5 no 0.061 0 0
1 46 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 46 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ASP QB 21 no 15.0 0.0 0.000 0.005 0.005 26 14 no 0.098 0 0
1 48 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLY QA 74 no 100.0 100.0 3.066 3.066 0.000 10 4 no 0.021 0 0
1 50 TRP QB 30 no 100.0 100.0 2.937 2.938 0.001 22 6 no 0.051 0 0
1 51 LEU QB 51 no 100.0 99.9 1.215 1.216 0.001 16 6 no 0.041 0 0
1 51 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.026 0 0
1 52 MET QB 44 no 100.0 99.9 1.288 1.289 0.001 17 3 no 0.096 0 0
1 52 MET QG 33 no 100.0 99.9 1.305 1.306 0.001 21 6 no 0.078 0 0
1 53 GLY QA 8 no 100.0 100.0 9.079 9.080 0.000 34 12 no 0.024 0 0
1 54 VAL QG 3 no 100.0 100.0 29.150 29.151 0.001 45 9 no 0.030 0 0
1 55 LYS QB 26 no 100.0 99.9 2.244 2.247 0.003 23 6 no 0.066 0 0
1 55 LYS QG 47 no 100.0 100.0 3.901 3.901 0.000 17 5 no 0.015 0 0
1 56 GLU QB 41 no 100.0 100.0 3.597 3.597 0.000 18 6 no 0.065 0 0
1 56 GLU QG 11 no 100.0 97.5 2.951 3.028 0.077 30 15 no 0.493 0 0
1 58 ASP QB 86 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.066 0 0
1 59 TRP QB 22 no 100.0 100.0 5.731 5.733 0.003 25 9 no 0.092 0 0
1 60 ASN QB 40 no 100.0 100.0 1.591 1.591 0.000 18 5 no 0.046 0 0
1 60 ASN QD 68 no 100.0 99.9 1.676 1.677 0.001 12 7 no 0.053 0 0
1 61 GLN QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 61 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 63 LYS QB 81 no 100.0 100.0 1.263 1.263 0.000 8 0 no 0.044 0 0
1 63 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 64 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.045 0 0
1 66 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QB 80 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.086 0 0
1 67 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ARG QD 57 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.086 0 0
1 69 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLY QA 27 no 100.0 100.0 4.954 4.956 0.002 23 9 no 0.054 0 0
1 71 VAL QG 1 no 100.0 100.0 53.142 53.144 0.002 52 20 no 0.074 0 0
1 72 PHE QB 9 no 100.0 100.0 4.775 4.776 0.001 32 16 no 0.037 0 0
1 73 PRO QB 46 no 100.0 100.0 6.671 6.673 0.001 17 5 no 0.043 0 0
1 73 PRO QD 15 no 100.0 99.1 8.562 8.635 0.073 28 6 no 0.376 0 0
1 73 PRO QG 10 no 100.0 100.0 4.431 4.431 0.000 30 10 no 0.027 0 0
1 74 GLU QB 59 no 100.0 100.0 3.059 3.059 0.000 14 5 no 0.006 0 0
1 74 GLU QG 45 no 100.0 93.6 0.933 0.997 0.063 17 4 no 0.442 0 0
1 75 ASN QB 49 no 100.0 99.9 1.095 1.096 0.001 17 11 no 0.043 0 0
1 75 ASN QD 99 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 76 PHE QB 24 no 100.0 100.0 4.241 4.241 0.000 24 9 no 0.026 0 0
1 78 GLU QB 85 no 100.0 99.8 0.630 0.631 0.001 8 4 no 0.057 0 0
1 79 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 80 VAL QG 12 no 100.0 100.0 34.612 34.624 0.012 29 9 no 0.125 0 0
1 81 PRO QD 78 no 100.0 99.8 0.460 0.461 0.001 9 4 no 0.061 0 0
2 4 PRO QB 61 no 100.0 100.0 0.828 0.828 0.000 14 6 no 0.018 0 0
2 4 PRO QD 63 no 100.0 96.4 0.731 0.759 0.027 13 1 no 0.232 0 0
2 4 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 5 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
2 7 PRO QB 67 no 100.0 100.0 1.702 1.702 0.000 12 6 no 0.032 0 0
2 7 PRO QD 23 no 100.0 100.0 6.099 6.100 0.001 24 8 no 0.054 0 0
2 7 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.030 0 0
2 8 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0
2 8 PRO QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 ARG QB 97 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.098 0 0
2 9 ARG QD 87 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.061 0 0
2 9 ARG QG 56 no 0.0 0.0 0.000 0.000 0.000 14 4 no 0.053 0 0
2 12 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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