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 |
|
|
463306 |
2k4m   |
15804 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k4m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_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 0.164
_Stereo_assign_list.Total_e_high_states 355.304
_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 14 LEU QB 62 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.082 0 0
1 14 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 PRO QB 123 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 16 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 TRP QB 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.037 0 0
1 23 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ASN QD 122 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.110 0 0
1 24 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 25 LEU QB 44 no 100.0 100.0 0.177 0.177 0.000 8 3 no 0.000 0 0
1 25 LEU QD 9 no 100.0 100.0 24.527 24.528 0.002 23 5 no 0.072 0 0
1 27 VAL QG 11 no 100.0 100.0 31.927 31.931 0.003 22 4 no 0.119 0 0
1 28 TYR QB 42 no 100.0 100.0 2.090 2.090 0.000 8 1 no 0.012 0 0
1 29 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 30 ILE QG 56 no 100.0 100.0 1.249 1.249 0.000 6 0 no 0.002 0 0
1 31 ARG QD 58 no 0.0 0.0 0.000 0.003 0.003 6 2 no 0.119 0 0
1 31 ARG QG 39 no 100.0 99.8 0.677 0.679 0.001 9 2 no 0.065 0 0
1 33 SER QB 19 no 100.0 100.0 2.002 2.002 0.000 14 6 no 0.044 0 0
1 34 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PRO QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 38 ARG QB 81 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.155 0 0
1 39 VAL QG 2 no 100.0 100.0 27.932 27.936 0.004 29 5 no 0.122 0 0
1 40 VAL QG 8 no 100.0 100.0 20.451 20.454 0.003 23 2 no 0.077 0 0
1 41 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 VAL QG 17 no 100.0 100.0 12.988 12.992 0.004 15 1 no 0.166 0 0
1 43 GLY QA 89 no 100.0 99.9 1.742 1.744 0.001 3 0 no 0.107 0 0
1 46 ARG QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PHE QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 LEU QD 13 no 100.0 100.0 9.060 9.061 0.001 18 6 no 0.068 0 0
1 49 TYR QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 VAL QG 12 no 100.0 100.0 16.437 16.438 0.001 20 2 no 0.073 0 0
1 51 SER QB 61 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.070 0 0
1 52 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 TYR QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 56 LYS QB 79 no 100.0 99.8 0.426 0.427 0.001 4 0 no 0.062 0 0
1 56 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 57 HIS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 SER QB 53 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.093 0 0
1 59 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 59 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 61 ASP QB 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
1 62 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 VAL QG 36 no 100.0 100.0 5.576 5.579 0.003 9 0 no 0.106 0 0
1 64 LEU QB 27 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.110 0 0
1 64 LEU QD 6 no 100.0 99.9 2.205 2.206 0.002 25 10 no 0.076 0 0
1 66 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 67 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 68 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 69 PRO QB 35 no 95.0 99.7 0.383 0.384 0.001 9 0 no 0.080 0 0
1 69 PRO QD 88 no 80.0 100.0 0.551 0.551 0.000 3 0 no 0.020 0 0
1 69 PRO QG 109 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 75 VAL QG 21 no 100.0 100.0 4.944 4.944 0.001 13 2 no 0.081 0 0
1 76 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.039 0 0
1 78 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 81 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 83 ARG QB 43 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.225 0 0
1 83 ARG QD 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.115 0 0
1 83 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 MET QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 MET QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ILE QG 32 no 100.0 100.0 1.012 1.012 0.000 10 2 no 0.000 0 0
1 87 TYR QB 15 no 100.0 99.9 2.042 2.043 0.001 17 7 no 0.088 0 0
1 88 ARG QG 20 no 100.0 99.3 2.012 2.025 0.014 13 2 no 0.238 0 0
1 92 LEU QB 18 no 100.0 100.0 0.563 0.563 0.000 15 8 no 0.000 0 0
1 92 LEU QD 4 no 100.0 100.0 24.941 24.943 0.003 27 7 no 0.076 0 0
1 93 ILE QG 24 no 100.0 100.0 1.837 1.838 0.000 12 1 no 0.034 0 0
1 94 TYR QB 40 no 100.0 100.0 0.447 0.447 0.000 9 4 no 0.000 0 0
1 98 PRO QD 73 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 99 PRO QB 65 no 100.0 99.8 0.340 0.341 0.001 5 0 no 0.089 0 0
1 99 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 102 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LEU QB 28 no 100.0 99.8 2.170 2.173 0.003 12 5 no 0.098 0 0
1 106 LEU QD 14 no 100.0 100.0 8.533 8.534 0.001 17 5 no 0.052 0 0
1 107 MET QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 108 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 VAL QG 10 no 100.0 100.0 23.770 23.772 0.002 22 4 no 0.074 0 0
1 111 ASP QB 31 no 100.0 99.9 1.570 1.572 0.002 10 0 no 0.089 0 0
1 113 VAL QG 1 no 100.0 100.0 28.708 28.709 0.002 35 8 no 0.088 0 0
1 114 GLY QA 64 no 100.0 99.8 1.026 1.028 0.002 5 0 no 0.114 0 0
1 116 ARG QB 38 no 100.0 99.2 2.246 2.263 0.017 9 2 no 0.312 0 0
1 116 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 116 ARG QG 26 no 100.0 99.9 2.439 2.442 0.004 12 2 no 0.126 0 0
1 117 LEU QB 23 no 100.0 100.0 0.090 0.090 0.000 13 6 no 0.000 0 0
1 117 LEU QD 7 no 100.0 100.0 21.876 21.876 0.000 24 10 no 0.024 0 0
1 118 ILE QG 25 no 100.0 100.0 3.090 3.090 0.000 12 2 no 0.040 0 0
1 119 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 PRO QD 70 no 100.0 99.9 2.255 2.257 0.003 4 0 no 0.106 0 0
1 121 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 122 LEU QB 41 no 100.0 99.1 0.706 0.712 0.007 8 0 no 0.150 0 0
1 125 GLU QB 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0
1 126 ASP QB 50 no 100.0 99.2 0.806 0.813 0.007 6 0 no 0.172 0 0
1 127 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 132 LYS QB 91 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.181 0 0
1 132 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.079 0 0
1 133 MET QG 30 no 100.0 99.6 1.141 1.145 0.004 11 2 no 0.103 0 0
1 134 LYS QG 29 no 100.0 100.0 1.589 1.589 0.000 11 1 no 0.043 0 0
1 135 LEU QB 34 no 100.0 100.0 1.211 1.211 0.000 10 4 no 0.035 0 0
1 135 LEU QD 5 no 100.0 100.0 14.263 14.267 0.004 25 7 no 0.094 0 0
1 136 VAL QG 3 no 100.0 100.0 22.116 22.122 0.006 29 8 no 0.114 0 0
1 137 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 138 TYR QB 37 no 100.0 99.9 1.419 1.420 0.001 9 2 no 0.055 0 0
1 140 ARG QB 86 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.077 0 0
1 140 ARG QD 60 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.129 0 0
1 140 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 142 TYR QB 33 no 100.0 100.0 0.657 0.657 0.000 10 3 no 0.013 0 0
1 143 PHE QB 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.054 0 0
1 145 GLU QB 22 no 100.0 100.0 2.172 2.172 0.000 13 4 no 0.057 0 0
1 145 GLU QG 45 no 100.0 99.9 3.413 3.416 0.002 8 4 no 0.097 0 0
1 146 TYR QB 16 no 100.0 100.0 3.250 3.251 0.001 16 7 no 0.079 0 0
1 147 ILE QG 63 no 100.0 100.0 1.273 1.273 0.000 5 0 no 0.037 0 0
1 149 GLU QG 49 no 0.0 0.0 0.000 0.009 0.009 6 0 no 0.169 0 0
1 150 VAL QG 48 no 100.0 100.0 4.815 4.815 0.000 6 0 no 0.000 0 0
1 151 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 153 ARG QB 66 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
stop_
save_
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