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 |
|
|
518789 |
2lfd   |
17749 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_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 0.872
_Stereo_assign_list.Total_e_high_states 14.475
_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 4 LEU QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.083 0 0
1 4 LEU QD 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ARG QB 114 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.201 0 0
1 5 ARG QG 113 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.066 0 0
1 6 GLU QB 112 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0
1 7 LEU QB 31 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.170 0 0
1 7 LEU QD 7 no 100.0 100.0 0.000 0.000 0.000 22 0 no 0.048 0 0
1 8 LEU QB 74 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.176 0 0
1 8 LEU QD 5 no 55.0 100.0 0.108 0.108 0.000 25 8 no 0.000 0 0
1 11 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 11 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLN QB 73 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 12 GLN QE 117 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 12 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 13 GLN QB 72 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.131 0 0
1 13 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLY QA 71 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.147 0 0
1 15 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QB 70 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.254 0 0
1 16 LYS QG 108 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.155 0 0
1 17 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.049 0 0
1 18 LEU QD 4 no 100.0 100.0 3.151 3.151 0.000 26 5 no 0.063 0 0
1 19 LYS QB 69 no 100.0 0.0 0.000 0.058 0.058 6 0 no 0.278 0 0
1 19 LYS QG 68 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.213 0 0
1 20 GLU QB 67 no 100.0 0.0 0.000 0.057 0.057 6 0 no 0.350 0 0
1 20 GLU QG 30 no 100.0 0.0 0.000 0.019 0.019 8 0 no 0.311 0 0
1 21 VAL QG 2 no 100.0 99.9 0.476 0.477 0.001 32 11 no 0.035 0 0
1 22 LEU QB 66 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.052 0 0
1 22 LEU QD 3 no 90.0 99.9 0.504 0.504 0.000 26 4 no 0.050 0 0
1 23 LYS QB 65 no 100.0 99.9 0.037 0.037 0.000 6 0 no 0.273 0 0
1 23 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LYS QB 34 no 100.0 0.0 0.000 0.005 0.005 8 2 no 0.169 0 0
1 26 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLU QB 64 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.113 0 0
1 27 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASP QB 104 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.228 0 0
1 30 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLN QB 102 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.103 0 0
1 31 GLN QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLU QB 101 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.236 0 0
1 32 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LEU QB 47 no 100.0 100.0 1.260 1.261 0.000 7 0 no 0.056 0 0
1 33 LEU QD 1 no 100.0 100.0 0.853 0.853 0.000 34 7 no 0.027 0 0
1 35 ARG QB 63 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.129 0 0
1 35 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.064 0 0
1 36 LEU QD 16 no 100.0 99.6 0.096 0.096 0.000 12 2 no 0.045 0 0
1 37 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 37 ASN QD 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 GLN QB 99 no 100.0 0.0 0.000 0.058 0.058 4 0 no 0.381 0 0
1 38 GLN QG 138 no 100.0 0.0 0.000 0.029 0.029 2 0 no 0.304 0 0
1 39 GLU QB 61 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.142 0 0
1 40 ILE QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 10 no 90.0 100.0 0.379 0.379 0.000 17 4 no 0.000 0 0
1 42 LYS QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 44 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.078 0 0
1 46 GLN QB 60 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.122 0 0
1 48 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.093 0 0
1 49 LYS QB 41 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.136 0 0
1 49 LYS QD 78 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.136 0 0
1 49 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 VAL QG 11 no 100.0 100.0 0.043 0.043 0.000 16 0 no 0.000 0 0
1 51 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.026 0 0
1 52 LYS QB 59 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.138 0 0
1 52 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLU QB 58 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.185 0 0
1 53 GLU QG 96 no 0.0 0.0 0.000 0.012 0.012 4 0 no 0.286 0 0
1 56 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 57 LYS QB 29 no 100.0 0.0 0.000 0.014 0.014 8 0 no 0.145 0 0
1 57 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 62 GLU QB 55 no 100.0 0.0 0.000 0.074 0.074 6 0 no 0.322 0 0
1 63 LYS QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0
1 64 ARG QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLN QB 77 no 100.0 0.0 0.000 0.015 0.015 6 2 no 0.232 0 0
1 65 GLN QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 VAL QG 15 no 100.0 100.0 0.196 0.196 0.000 12 2 no 0.000 0 0
1 67 ILE QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASP QB 54 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.120 0 0
1 70 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LEU QB 53 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.155 0 0
1 71 LEU QD 12 no 100.0 100.0 0.443 0.444 0.000 16 2 no 0.039 0 0
1 72 GLU QB 93 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.365 0 0
1 72 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASP QB 18 no 0.0 0.0 0.000 0.001 0.001 10 0 no 0.085 0 0
1 74 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 74 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 GLU QB 52 no 0.0 0.0 0.000 0.015 0.015 6 0 no 0.208 0 0
1 75 GLU QG 39 no 100.0 0.0 0.000 0.036 0.036 8 4 no 0.285 0 0
1 76 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 76 LYS QD 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 76 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 HIS QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 79 GLU QB 51 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.152 0 0
1 79 GLU QG 125 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.151 0 0
1 80 TRP QB 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 81 HIS QB 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 82 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 85 SER QB 37 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 86 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 89 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 91 GLU QB 89 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.180 0 0
1 92 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.044 0 0
1 95 SER QB 88 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.180 0 0
1 96 LEU QB 32 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.071 0 0
1 96 LEU QD 8 no 100.0 100.0 1.545 1.546 0.000 21 4 no 0.034 0 0
1 97 VAL QG 6 no 100.0 100.0 4.415 4.417 0.001 24 4 no 0.091 0 0
1 98 GLN QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.026 0 0
1 99 GLN QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 HIS QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 LEU QB 49 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.120 0 0
1 101 LEU QD 9 no 35.0 98.7 0.016 0.016 0.000 20 5 no 0.054 0 0
1 102 GLN QB 87 no 100.0 0.0 0.000 0.115 0.115 4 0 no 0.413 0 0
1 102 GLN QG 86 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.363 0 0
1 103 ASP QB 25 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.182 0 0
1 104 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.024 0 0
1 105 GLN QB 36 no 100.0 0.0 0.000 0.024 0.024 8 4 no 0.200 0 0
1 105 GLN QE 116 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.044 0 0
1 105 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 106 ARG QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 HIS QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 109 GLU QB 46 no 90.0 81.1 0.081 0.099 0.019 7 0 no 0.191 0 0
1 109 GLU QG 82 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.277 0 0
1 110 GLU QB 24 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.198 0 0
1 110 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 GLU QB 80 no 100.0 0.0 0.000 0.039 0.039 4 0 no 0.245 0 0
1 112 GLU QG 35 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.241 0 0
1 113 LYS QG 120 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
1 114 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ASN QB 118 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.125 0 0
stop_
save_
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