NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
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374580 |
1egx   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1egx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_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 15
_Stereo_assign_list.Total_e_low_states 0.043
_Stereo_assign_list.Total_e_high_states 45.373
_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 MET QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QB 31 no 40.0 95.9 0.037 0.039 0.002 11 0 no 0.060 0 0
1 3 GLU QG 62 no 100.0 100.0 0.742 0.742 0.000 6 0 no 0.022 0 0
1 5 VAL QG 7 no 100.0 100.0 0.072 0.072 0.000 21 8 no 0.000 0 0
1 6 ILE QG 54 no 100.0 100.0 0.002 0.002 0.000 7 3 no 0.061 0 0
1 7 CYS QB 12 no 0.0 0.0 0.000 0.002 0.002 17 4 no 0.099 0 0
1 8 SER QB 95 no 53.3 100.0 0.385 0.385 0.000 4 1 no 0.020 0 0
1 9 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.012 0 0
1 10 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QG 53 no 20.0 100.0 0.008 0.008 0.000 7 2 no 0.006 0 0
1 13 VAL QG 6 no 100.0 100.0 3.833 3.833 0.000 21 5 no 0.000 0 0
1 14 MET QB 19 no 100.0 72.9 0.018 0.025 0.007 14 2 no 0.163 0 0
1 14 MET QG 32 no 100.0 78.0 0.000 0.000 0.000 10 0 no 0.021 0 0
1 15 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QD 5 no 66.7 100.0 0.015 0.015 0.000 23 5 no 0.000 0 0
1 16 TYR QB 27 no 93.3 100.0 0.032 0.032 0.000 12 0 no 0.000 0 0
1 17 ASP QB 10 no 100.0 100.0 0.253 0.253 0.000 17 2 no 0.011 0 0
1 18 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASN QB 33 no 100.0 100.0 0.274 0.274 0.000 10 1 no 0.006 0 0
1 20 ASN QD 138 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0
1 21 LYS QB 75 no 6.7 80.3 0.000 0.000 0.000 5 0 no 0.003 0 0
1 22 ARG QB 107 no 100.0 100.0 0.718 0.718 0.000 3 1 no 0.006 0 0
1 22 ARG QG 137 no 100.0 100.0 2.068 2.069 0.000 1 0 no 0.027 0 0
1 24 LEU QB 44 no 100.0 100.0 1.140 1.140 0.000 9 6 no 0.032 0 0
1 25 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.032 0 0
1 27 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 29 GLY QA 98 no 100.0 100.0 0.469 0.469 0.000 4 2 no 0.000 0 0
1 30 PRO QB 123 no 100.0 100.0 0.627 0.627 0.000 2 0 no 0.033 0 0
1 30 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 31 GLN QB 106 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.054 0 0
1 31 GLN QE 136 no 93.3 100.0 1.571 1.571 0.000 1 0 no 0.004 0 0
1 31 GLN QG 74 no 53.3 99.9 0.199 0.199 0.000 5 0 no 0.025 0 0
1 33 PHE QB 42 no 100.0 100.0 0.004 0.004 0.000 9 2 no 0.082 0 0
1 34 SER QB 13 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.003 0 0
1 35 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ARG QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 36 VAL QG 8 no 100.0 100.0 2.525 2.525 0.000 18 6 no 0.000 0 0
1 37 GLN QB 55 no 26.7 29.6 0.001 0.003 0.002 7 4 no 0.069 0 0
1 37 GLN QE 79 no 100.0 100.0 0.000 0.000 0.000 5 4 no 0.022 0 0
1 37 GLN QG 48 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.006 0 0
1 38 ILE QG 89 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 40 HIS QB 20 no 100.0 100.0 0.505 0.505 0.000 14 3 no 0.004 0 0
1 41 ASN QB 41 no 20.0 95.2 0.014 0.015 0.001 9 0 no 0.036 0 0
1 42 PRO QB 51 no 100.0 100.0 0.005 0.005 0.000 7 0 no 0.080 0 0
1 42 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.019 0 0
1 45 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 ASN QD 88 no 33.3 100.0 0.054 0.054 0.000 4 0 no 0.005 0 0
1 46 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 PHE QB 9 no 100.0 100.0 0.002 0.002 0.000 17 2 no 0.060 0 0
1 48 ARG QB 73 no 26.7 99.5 0.062 0.062 0.000 5 0 no 0.031 0 0
1 48 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ARG QG 72 no 13.3 99.9 0.064 0.064 0.000 5 0 no 0.020 0 0
1 49 VAL QG 61 no 53.3 100.0 0.141 0.141 0.000 6 0 no 0.000 0 0
1 50 VAL QG 21 no 6.7 100.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 51 GLY QA 3 no 46.7 100.0 0.000 0.000 0.000 24 7 no 0.000 0 0
1 52 ARG QB 47 no 100.0 100.0 4.113 4.113 0.000 8 0 no 0.023 0 0
1 53 LYS QB 39 no 100.0 99.7 0.162 0.162 0.001 9 0 no 0.049 0 0
1 53 LYS QE 65 no 33.3 100.0 0.024 0.024 0.000 6 2 no 0.000 0 0
1 53 LYS QG 63 no 26.7 100.0 0.019 0.019 0.000 6 1 no 0.000 0 0
1 54 MET QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLN QB 135 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.031 0 0
1 55 GLN QE 60 no 100.0 100.0 0.735 0.735 0.000 6 0 no 0.021 0 0
1 55 GLN QG 46 no 13.3 99.2 0.034 0.035 0.000 8 0 no 0.036 0 0
1 56 PRO QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 57 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 58 GLN QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLN QE 134 no 6.7 100.0 0.022 0.022 0.000 1 0 no 0.003 0 0
1 59 GLN QB 117 no 40.0 99.1 0.021 0.021 0.000 2 0 no 0.031 0 0
1 59 GLN QE 104 no 86.7 100.0 0.747 0.747 0.000 3 0 no 0.006 0 0
1 59 GLN QG 64 no 20.0 98.0 0.003 0.003 0.000 6 2 no 0.024 0 0
1 60 VAL QG 30 no 100.0 100.0 0.278 0.278 0.000 12 3 no 0.000 0 0
1 61 VAL QG 1 no 100.0 100.0 3.829 3.829 0.000 31 12 no 0.000 0 0
1 62 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 63 ASN QB 17 no 100.0 0.0 0.000 0.001 0.001 15 7 no 0.043 0 0
1 63 ASN QD 133 no 100.0 100.0 0.920 0.920 0.000 1 0 no 0.011 0 0
1 64 CYS QB 103 no 6.7 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 66 ILE QG 49 no 73.3 100.0 0.128 0.128 0.000 8 2 no 0.000 0 0
1 67 VAL QG 58 no 100.0 100.0 1.965 1.965 0.000 6 0 no 0.000 0 0
1 68 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ARG QG 94 no 73.3 99.7 0.085 0.085 0.000 4 1 no 0.040 0 0
1 69 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 70 VAL QG 11 no 100.0 100.0 0.269 0.269 0.000 17 4 no 0.000 0 0
1 71 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 72 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 73 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.005 0 0
1 73 ASN QD 132 no 100.0 100.0 0.591 0.591 0.000 1 0 no 0.000 0 0
1 74 GLN QB 85 no 53.3 100.0 0.154 0.154 0.000 4 0 no 0.004 0 0
1 74 GLN QE 57 no 93.3 100.0 0.402 0.402 0.000 6 0 no 0.004 0 0
1 74 GLN QG 71 no 73.3 100.0 0.036 0.036 0.000 5 0 no 0.003 0 0
1 77 PRO QB 102 no 80.0 100.0 0.066 0.066 0.000 3 0 no 0.000 0 0
1 77 PRO QD 38 no 66.7 100.0 0.035 0.035 0.000 9 0 no 0.000 0 0
1 78 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASN QD 113 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 79 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 80 HIS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLN QB 25 no 100.0 100.0 3.430 3.430 0.000 13 2 no 0.021 0 0
1 81 GLN QE 131 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.030 0 0
1 82 TRP QB 16 no 13.3 99.7 0.007 0.007 0.000 15 1 no 0.018 0 0
1 83 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QD 130 no 13.3 99.8 0.000 0.000 0.000 1 0 no 0.003 0 0
1 83 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 84 ASP QB 52 no 66.7 31.3 0.001 0.003 0.002 7 2 no 0.058 0 0
1 86 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 87 GLN QB 68 no 40.0 99.6 0.021 0.021 0.000 6 3 no 0.027 0 0
1 87 GLN QE 56 no 33.3 99.9 0.235 0.235 0.000 6 0 no 0.022 0 0
1 87 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.015 0 0
1 89 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.005 0 0
1 90 GLY QA 34 no 100.0 100.0 0.009 0.009 0.000 10 2 no 0.163 0 0
1 91 LEU QB 37 no 13.3 99.6 0.122 0.122 0.000 9 0 no 0.041 0 0
1 91 LEU QD 23 no 93.3 100.0 2.649 2.649 0.000 13 0 no 0.000 0 0
1 92 ASN QB 18 no 13.3 100.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 92 ASN QD 76 no 100.0 99.5 1.977 1.986 0.009 5 1 no 0.133 0 0
1 93 PHE QB 15 no 100.0 100.0 0.009 0.009 0.000 15 1 no 0.133 0 0
1 94 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 95 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 96 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 97 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLN QB 36 no 100.0 55.8 0.000 0.000 0.000 9 0 no 0.022 0 0
1 101 GLN QE 129 no 100.0 100.0 2.908 2.909 0.000 1 0 no 0.035 0 0
1 101 GLN QG 82 no 100.0 100.0 0.223 0.223 0.000 4 0 no 0.008 0 0
1 102 PHE QB 22 no 100.0 0.0 0.000 0.004 0.004 13 0 no 0.078 0 0
1 105 GLY QA 2 no 100.0 99.5 0.006 0.006 0.000 25 7 no 0.084 0 0
1 106 MET QG 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 108 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 110 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 110 LEU QD 4 no 100.0 100.0 1.860 1.860 0.000 23 5 no 0.000 0 0
1 111 GLU QB 45 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.085 0 0
1 111 GLU QG 81 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.098 0 0
1 113 LEU QB 24 no 100.0 100.0 0.019 0.019 0.000 13 2 no 0.165 0 0
1 114 GLU QB 80 no 100.0 100.0 0.724 0.724 0.000 4 0 no 0.000 0 0
1 114 GLU QG 99 no 100.0 100.0 0.649 0.649 0.000 3 0 no 0.003 0 0
stop_
save_
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