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 |
|
|
541634 |
2lnj   |
18167 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lnj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 136
_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 0.187
_Stereo_assign_list.Total_e_high_states 130.557
_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 11 ILE QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QD 131 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 15 GLN QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QE 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 15 GLN QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 TYR QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASP QB 126 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.129 0 0
1 21 LYS QB 92 no 70.0 100.0 0.087 0.087 0.000 3 0 no 0.000 0 0
1 22 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 23 GLY QA 28 no 100.0 100.0 2.176 2.176 0.000 9 2 no 0.042 0 0
1 24 TYR QB 38 no 100.0 100.0 0.574 0.574 0.000 7 2 no 0.000 0 0
1 25 GLU QG 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 26 PHE QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 27 LEU QD 21 no 0.0 0.0 0.000 0.009 0.009 10 4 no 0.203 0 0
1 30 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ASN QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 32 TRP QB 26 no 100.0 99.2 0.574 0.578 0.005 9 0 no 0.110 0 0
1 33 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 34 GLY QA 58 no 100.0 100.0 1.105 1.105 0.000 5 0 no 0.033 0 0
1 35 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 38 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 SER QB 86 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.040 0 0
1 42 PRO QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 27 no 100.0 100.0 5.818 5.818 0.000 9 2 no 0.051 0 0
1 45 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LEU QB 91 no 50.0 100.0 0.026 0.026 0.000 3 0 no 0.000 0 0
1 51 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 52 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASN QD 57 no 100.0 100.0 2.064 2.065 0.001 5 0 no 0.035 0 0
1 58 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 59 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 VAL QG 19 no 100.0 0.0 0.000 0.009 0.009 10 0 no 0.206 0 0
1 61 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 64 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 66 PRO QB 50 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.070 0 0
1 66 PRO QD 18 no 100.0 99.0 2.363 2.386 0.023 10 0 no 0.172 0 0
1 67 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASP QB 108 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.090 0 0
1 69 LYS QD 107 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 69 LYS QG 56 no 100.0 100.0 1.065 1.065 0.000 5 0 no 0.016 0 0
1 71 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.038 0 0
1 73 ASP QB 36 no 60.0 100.0 0.074 0.074 0.000 7 0 no 0.000 0 0
1 74 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QD 73 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.050 0 0
1 75 GLY QA 52 no 100.0 98.0 0.136 0.138 0.003 6 2 no 0.070 0 0
1 79 ASP QB 7 no 100.0 99.9 2.077 2.078 0.001 14 2 no 0.039 0 0
1 80 VAL QG 17 no 100.0 100.0 0.341 0.341 0.000 10 0 no 0.000 0 0
1 81 GLY QA 13 no 100.0 99.7 1.480 1.485 0.005 11 4 no 0.083 0 0
1 82 TYR QB 25 no 100.0 99.9 9.139 9.145 0.006 9 0 no 0.103 0 0
1 83 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 PHE QB 72 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.125 0 0
1 85 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 85 MET QG 16 no 100.0 99.5 1.379 1.386 0.006 10 0 no 0.148 0 0
1 86 LYS QB 90 no 95.0 94.0 0.055 0.058 0.003 3 0 no 0.264 0 0
1 86 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 VAL QG 15 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.046 0 0
1 89 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 90 ASP QB 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 92 SER QB 103 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.112 0 0
1 93 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 GLN QG 136 no 100.0 99.9 0.002 0.002 0.000 1 0 no 0.083 0 0
1 97 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 99 GLU QB 35 no 100.0 96.9 0.427 0.440 0.014 7 0 no 0.144 0 0
1 100 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.023 0 0
1 101 ILE QG 70 no 100.0 100.0 2.409 2.409 0.000 4 0 no 0.024 0 0
1 102 ASN QB 134 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.032 0 0
1 102 ASN QD 69 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.075 0 0
1 104 GLU QB 55 no 100.0 100.0 1.246 1.246 0.000 5 0 no 0.046 0 0
1 106 ARG QG 135 no 95.0 98.0 0.337 0.344 0.007 1 0 no 0.154 0 0
1 107 ASP QB 101 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.098 0 0
1 108 GLU QB 54 no 100.0 100.0 0.392 0.392 0.000 5 0 no 0.000 0 0
1 109 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 GLN QB 68 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.125 0 0
1 111 GLN QE 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.028 0 0
1 112 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 114 TYR QB 9 no 100.0 99.9 0.821 0.822 0.001 12 2 no 0.091 0 0
1 116 LEU QB 12 no 100.0 100.0 3.731 3.732 0.001 11 4 no 0.061 0 0
1 116 LEU QD 5 no 0.0 0.0 0.000 0.011 0.011 16 6 no 0.206 0 0
1 117 GLU QB 4 no 100.0 99.9 4.005 4.009 0.004 16 2 no 0.141 0 0
1 118 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 119 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 VAL QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LEU QD 10 no 0.0 0.0 0.000 0.006 0.006 12 4 no 0.135 0 0
1 122 VAL QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ASP QB 67 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
1 127 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 ASP QB 65 no 100.0 98.9 0.291 0.294 0.003 4 0 no 0.163 0 0
1 131 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 LEU QD 44 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.123 0 0
1 133 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 134 VAL QG 3 no 100.0 100.0 5.375 5.375 0.000 17 2 no 0.038 0 0
1 137 ASN QB 33 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.148 0 0
1 137 ASN QD 22 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.042 0 0
1 139 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 LYS QB 53 no 100.0 100.0 0.655 0.655 0.000 5 0 no 0.046 0 0
1 141 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 PHE QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 145 ASP QB 89 no 20.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 146 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 151 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 153 TRP QB 24 no 100.0 99.9 0.870 0.871 0.001 9 0 no 0.068 0 0
1 154 ASP QB 42 no 100.0 100.0 0.554 0.554 0.000 6 0 no 0.000 0 0
1 156 VAL QG 2 no 100.0 100.0 25.572 25.577 0.005 32 5 no 0.082 0 0
1 157 LYS QB 20 no 100.0 99.7 1.038 1.041 0.003 10 3 no 0.093 0 0
1 157 LYS QD 41 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.079 0 0
1 157 LYS QE 85 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.063 0 0
1 157 LYS QG 37 no 100.0 100.0 0.479 0.479 0.000 7 1 no 0.000 0 0
1 159 LEU QB 29 no 100.0 100.0 0.809 0.809 0.000 8 0 no 0.032 0 0
1 159 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 160 PHE QB 23 no 100.0 99.9 2.184 2.187 0.003 9 0 no 0.097 0 0
1 160 PHE QD 133 no 100.0 100.0 1.109 1.109 0.000 2 1 no 0.042 0 0
1 160 PHE QE 8 no 100.0 100.0 23.912 23.915 0.003 13 2 no 0.061 0 0
1 161 ASP QB 59 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.113 0 0
1 163 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 165 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 167 PHE QB 39 no 100.0 99.9 0.184 0.184 0.000 6 0 no 0.044 0 0
1 169 VAL QG 1 no 100.0 100.0 20.507 20.510 0.002 37 14 no 0.064 0 0
1 170 TYR QB 88 no 100.0 100.0 2.932 2.932 0.000 3 0 no 0.034 0 0
stop_
save_
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