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 |
|
|
640831 |
6o1q   |
30575 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6o1q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 139
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 10.8
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.062
_Stereo_assign_list.Total_e_high_states 46.341
_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 MET QG 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 MET QB 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 ARG QG 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 GLN QB 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASP QB 69 no 90.0 100.0 0.015 0.015 0.000 4 0 no 0.000 0 0
1 14 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 14 LEU QD 2 no 100.0 99.9 0.497 0.497 0.001 25 12 no 0.076 0 0
1 15 GLN QB 128 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.146 0 0
1 17 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 17 LEU QD 72 no 100.0 100.0 0.896 0.896 0.000 4 1 no 0.000 0 0
1 18 ARG QG 139 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 19 ARG QD 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 ARG QB 138 no 100.0 100.0 0.078 0.078 0.000 1 1 no 0.774 0 1
1 20 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ASN QD 59 yes 100.0 76.4 2.347 3.073 0.726 5 2 no 0.068 0 0
1 22 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 23 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 LEU QB 80 no 100.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
1 24 LEU QD 6 yes 100.0 99.9 9.480 9.494 0.014 19 5 no 0.377 0 0
1 25 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 GLN QB 60 no 100.0 100.0 0.000 0.000 0.000 5 4 no 0.047 0 0
1 27 GLN QE 32 no 100.0 98.3 0.026 0.026 0.000 9 8 no 0.047 0 0
1 27 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 28 VAL QG 8 no 100.0 100.0 3.506 3.506 0.000 17 3 no 0.000 0 0
1 29 ASP QB 33 no 100.0 100.0 0.008 0.008 0.000 8 0 no 0.000 0 0
1 31 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 LEU QD 30 yes 100.0 99.5 1.123 1.129 0.006 9 5 no 0.249 0 0
1 32 LEU QB 55 yes 100.0 100.0 0.357 0.357 0.000 5 0 no 0.000 0 0
1 32 LEU QD 95 no 50.0 1.2 0.000 0.001 0.001 2 0 no 0.026 0 0
1 33 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 GLU QB 36 no 100.0 94.8 0.238 0.251 0.013 8 2 no 0.349 0 0
1 34 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLN QB 122 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.116 0 0
1 37 LEU QB 83 no 100.0 100.0 0.984 0.984 0.000 3 1 no 0.000 0 0
1 37 LEU QD 13 no 100.0 99.5 0.147 0.147 0.001 13 2 no 0.089 0 0
1 38 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLU QG 121 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 LEU QB 137 no 10.0 100.0 0.016 0.016 0.000 1 1 no 0.000 0 0
1 41 LEU QD 71 yes 100.0 100.0 0.141 0.141 0.000 4 1 no 0.000 0 0
1 42 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 43 PRO QD 35 no 10.0 94.1 0.002 0.002 0.000 8 2 no 0.031 0 0
1 43 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 44 ASN QB 9 no 100.0 100.0 0.014 0.014 0.000 16 6 no 0.142 0 0
1 44 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 45 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 ARG QD 136 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 47 GLN QB 119 yes 100.0 100.0 0.302 0.302 0.000 1 0 no 0.000 0 0
1 48 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 TYR QB 5 no 100.0 91.4 0.024 0.027 0.002 20 1 no 0.151 0 0
1 51 GLN QB 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 GLN QE 58 no 100.0 100.0 0.029 0.029 0.000 5 2 no 0.195 0 0
1 51 GLN QG 22 no 90.0 90.7 0.026 0.029 0.003 10 2 no 0.195 0 0
1 52 ARG QB 65 yes 100.0 100.0 1.092 1.092 0.000 4 0 no 0.000 0 0
1 52 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 CYS QB 1 yes 100.0 100.0 0.132 0.132 0.000 25 6 no 0.000 0 0
1 54 ILE QG 10 no 100.0 100.0 0.036 0.036 0.000 15 0 no 0.261 0 0
1 56 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 56 LEU QD 31 no 100.0 100.0 5.393 5.393 0.000 9 6 no 0.000 0 0
1 57 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 57 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 LYS QG 115 no 100.0 100.0 0.063 0.063 0.000 1 0 no 0.706 0 1
1 58 GLN QG 79 no 10.0 99.8 0.001 0.001 0.000 3 0 no 0.005 0 0
1 61 ASP QB 16 no 100.0 100.0 0.067 0.067 0.000 12 2 no 0.000 0 0
1 62 GLU QB 19 no 10.0 100.0 0.001 0.001 0.000 11 3 no 0.000 0 0
1 62 GLU QG 44 no 50.0 100.0 0.019 0.019 0.000 7 2 no 0.000 0 0
1 63 ASN QB 78 no 100.0 100.0 0.033 0.033 0.000 3 0 no 0.210 0 0
1 63 ASN QD 37 no 100.0 100.0 0.078 0.078 0.000 8 3 no 0.774 0 1
1 64 LYS QB 70 no 100.0 100.0 0.057 0.057 0.000 4 1 no 0.265 0 0
1 64 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 ASN QB 14 no 100.0 100.0 0.474 0.474 0.000 13 4 no 0.000 0 0
1 67 LEU QB 27 yes 100.0 100.0 0.175 0.175 0.000 9 3 no 0.000 0 0
1 67 LEU QD 3 no 100.0 96.8 4.614 4.766 0.152 23 12 no 0.598 0 1
1 68 GLN QB 64 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.141 0 0
1 68 GLN QG 63 no 10.0 100.0 0.010 0.010 0.000 4 0 no 0.000 0 0
1 69 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 69 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 69 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 70 LEU QB 135 no 60.0 100.0 0.003 0.003 0.000 1 1 no 0.000 0 0
1 70 LEU QD 77 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 71 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 72 LYS QE 134 no 40.0 52.6 0.035 0.067 0.032 1 1 no 0.410 0 0
1 72 LYS QG 17 no 20.0 20.8 0.008 0.040 0.032 12 5 no 0.410 0 0
1 74 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 78 PRO QD 38 no 100.0 100.0 0.013 0.013 0.000 8 4 no 0.203 0 0
1 78 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 79 VAL QG 54 yes 100.0 100.0 0.574 0.574 0.000 5 0 no 0.000 0 0
1 82 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 83 ASN QB 91 no 100.0 100.0 0.093 0.093 0.000 2 0 no 0.322 0 0
1 83 ASN QD 61 no 100.0 100.0 0.013 0.013 0.000 4 0 no 0.000 0 0
1 84 GLN QB 113 no 100.0 100.0 0.071 0.071 0.000 1 0 no 0.496 0 0
1 84 GLN QG 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 85 ARG QB 133 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 86 LYS QB 7 no 100.0 99.6 1.918 1.926 0.008 19 7 no 0.162 0 0
1 86 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 86 LYS QE 41 no 100.0 0.0 0.000 0.000 0.000 8 7 no 0.000 0 0
1 86 LYS QG 4 no 100.0 100.0 0.060 0.060 0.000 23 13 no 0.598 0 1
1 88 GLU QB 53 no 80.0 85.8 0.240 0.280 0.040 5 0 no 0.627 0 1
1 89 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 HIS QB 15 no 100.0 100.0 0.028 0.028 0.000 12 2 no 0.000 0 0
1 92 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 LEU QD 100 yes 100.0 100.0 1.624 1.624 0.000 2 1 no 0.000 0 0
1 93 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 93 LEU QD 99 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.068 0 0
1 94 ASP QB 25 no 100.0 100.0 0.001 0.001 0.000 9 0 no 0.111 0 0
1 95 LYS QB 46 no 100.0 100.0 1.243 1.243 0.000 7 3 no 0.000 0 0
1 95 LYS QE 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 95 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 96 LEU QB 26 no 100.0 100.0 0.001 0.001 0.000 9 2 no 0.000 0 0
1 96 LEU QD 21 no 90.0 13.8 0.003 0.022 0.019 10 2 no 0.467 0 0
1 98 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 LEU QB 57 yes 100.0 100.0 0.375 0.375 0.000 5 1 no 0.000 0 0
1 100 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 101 GLN QB 23 no 100.0 100.0 0.004 0.004 0.000 10 3 no 0.120 0 0
1 101 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 102 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 103 LEU QB 98 no 10.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 103 LEU QD 42 yes 100.0 100.0 1.939 1.939 0.000 7 0 no 0.000 0 0
1 105 VAL QG 11 yes 100.0 100.0 3.318 3.318 0.000 15 5 no 0.000 0 0
1 107 ILE QG 20 no 100.0 100.0 0.010 0.010 0.000 10 0 no 0.108 0 0
1 108 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 109 ARG QD 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 110 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 111 ASN QB 34 no 60.0 100.0 0.028 0.028 0.000 8 2 no 0.000 0 0
1 112 ILE QG 18 no 100.0 100.0 0.563 0.563 0.000 11 2 no 0.000 0 0
1 114 GLU QB 84 no 30.0 11.8 0.002 0.014 0.013 3 2 no 0.222 0 0
1 114 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 115 VAL QG 88 yes 100.0 100.0 0.586 0.586 0.000 2 0 no 0.000 0 0
1 118 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 118 PRO QD 45 no 10.0 100.0 0.002 0.002 0.000 7 3 no 0.000 0 0
1 118 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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