NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
381356 |
1ix5   |
4668 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ix5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 170
_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 10
_Stereo_assign_list.Total_e_low_states 0.876
_Stereo_assign_list.Total_e_high_states 31.994
_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 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 VAL QG 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 3 ASP QB 51 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.061 0 0
1 4 LYS QG 58 no 0.0 0.0 0.000 0.008 0.008 10 4 no 0.151 0 0
1 5 GLY QA 170 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 7 LYS QB 98 no 100.0 100.0 0.001 0.001 0.000 7 3 no 0.066 0 0
1 8 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 9 LYS QE 142 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.103 0 0
1 9 LYS QG 43 no 100.0 0.0 0.000 0.003 0.003 12 8 no 0.153 0 0
1 10 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 26 10 no 0.000 0 0
1 12 TYR QB 14 no 100.0 95.3 0.275 0.288 0.013 18 0 no 0.200 0 0
1 13 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 GLY QA 97 no 100.0 97.8 0.052 0.053 0.001 7 0 no 0.049 0 0
1 15 LYS QB 31 no 100.0 99.7 1.355 1.359 0.004 13 4 no 0.081 0 0
1 15 LYS QD 169 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.027 0 0
1 15 LYS QE 60 no 100.0 0.0 0.000 0.004 0.004 10 6 no 0.084 0 0
1 15 LYS QG 27 no 10.0 0.0 0.000 0.008 0.008 14 4 no 0.091 0 0
1 16 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 26 10 no 0.000 0 0
1 17 GLU QG 144 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 SER QB 96 no 10.0 94.0 0.002 0.002 0.000 7 0 no 0.027 0 0
1 19 GLY QA 46 no 100.0 99.9 2.121 2.123 0.002 11 5 no 0.062 0 0
1 20 ASP QB 66 no 100.0 94.3 0.435 0.461 0.026 9 0 no 0.149 0 0
1 21 VAL QG 9 no 100.0 100.0 0.500 0.500 0.000 20 4 no 0.000 0 0
1 22 PHE QB 23 no 80.0 99.9 0.062 0.062 0.000 15 2 no 0.024 0 0
1 23 ASP QB 68 no 100.0 100.0 0.001 0.001 0.000 9 1 no 0.061 0 0
1 27 GLU QB 54 no 100.0 100.0 2.388 2.389 0.001 10 2 no 0.065 0 0
1 27 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 VAL QG 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LYS QE 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 32 GLU QG 165 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.141 0 0
1 34 GLY QA 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ILE QG 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 TYR QB 19 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.088 0 0
1 38 PRO QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QD 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 39 ASP QB 95 no 100.0 95.9 0.386 0.403 0.017 7 0 no 0.303 0 0
1 40 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 40 ARG QG 75 no 100.0 0.0 0.000 0.046 0.046 8 0 no 0.345 0 0
1 42 TYR QB 24 no 90.0 99.5 0.249 0.250 0.001 14 2 no 0.091 0 0
1 43 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 44 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 45 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 46 GLU QB 90 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.148 0 0
1 46 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.037 0 0
1 47 PHE QB 10 no 100.0 99.4 0.588 0.592 0.004 20 8 no 0.143 0 0
1 48 VAL QG 3 no 50.0 100.0 0.051 0.051 0.000 30 14 no 0.000 0 0
1 49 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 50 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QB 78 no 20.0 5.8 0.000 0.000 0.000 8 3 no 0.020 0 0
1 51 GLU QG 141 no 100.0 0.0 0.000 0.027 0.027 4 2 no 0.386 0 0
1 53 GLN QE 48 no 100.0 100.0 0.576 0.576 0.000 11 6 no 0.000 0 0
1 53 GLN QG 59 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.106 0 0
1 54 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.020 0 0
1 54 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 36 20 no 0.000 0 0
1 55 ILE QG 50 no 100.0 0.0 0.000 0.012 0.012 10 0 no 0.140 0 0
1 56 GLN QE 47 no 100.0 100.0 2.003 2.003 0.000 11 6 no 0.000 0 0
1 56 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.043 0 0
1 57 GLY QA 30 no 100.0 98.4 0.494 0.502 0.008 13 4 no 0.125 0 0
1 58 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 GLU QB 64 no 100.0 99.9 3.628 3.632 0.004 9 0 no 0.139 0 0
1 59 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.020 0 0
1 60 GLU QG 163 no 100.0 0.0 0.000 0.024 0.024 2 0 no 0.247 0 0
1 62 VAL QG 4 no 100.0 100.0 0.219 0.219 0.000 29 4 no 0.000 0 0
1 63 LEU QB 67 no 40.0 100.0 0.001 0.001 0.000 9 1 no 0.000 0 0
1 63 LEU QD 119 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 ASP QB 107 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.072 0 0
1 65 MET QB 162 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.167 0 0
1 66 GLU QB 69 no 90.0 99.4 0.155 0.156 0.001 9 3 no 0.089 0 0
1 66 GLU QG 113 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.050 0 0
1 67 VAL QG 29 no 90.0 100.0 0.096 0.096 0.000 13 1 no 0.000 0 0
1 68 GLY QA 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ASP QB 13 no 100.0 99.7 1.863 1.869 0.007 18 0 no 0.092 0 0
1 70 GLU QB 124 no 70.0 100.0 0.010 0.010 0.000 5 0 no 0.000 0 0
1 71 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 71 LYS QD 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.032 0 0
1 74 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 74 LYS QG 42 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.048 0 0
1 75 ILE QG 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 76 PRO QB 106 no 100.0 98.5 0.926 0.941 0.014 6 0 no 0.330 0 0
1 76 PRO QD 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LYS QB 86 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.125 0 0
1 79 LYS QD 168 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 79 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0
1 81 TYR QB 35 no 80.0 99.7 0.252 0.253 0.001 12 0 no 0.057 0 0
1 82 GLY QA 49 no 100.0 99.1 2.541 2.564 0.023 10 0 no 0.175 0 0
1 83 ASN QB 55 no 60.0 77.8 0.113 0.145 0.032 10 3 no 0.247 0 0
1 83 ASN QD 77 no 100.0 100.0 0.001 0.001 0.000 8 3 no 0.057 0 0
1 84 ARG QD 118 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.048 0 0
1 84 ARG QG 61 no 0.0 0.0 0.000 0.005 0.005 10 8 no 0.193 0 0
1 85 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.020 0 0
1 85 ASN QD 40 no 100.0 100.0 0.566 0.566 0.000 12 6 no 0.000 0 0
1 86 GLU QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLU QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 MET QB 85 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 87 MET QG 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 88 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 89 ILE QG 21 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.054 0 0
1 90 GLN QB 11 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.030 0 0
1 90 GLN QE 45 no 100.0 96.9 0.138 0.143 0.004 11 2 no 0.093 0 0
1 91 LYS QB 134 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.132 0 0
1 91 LYS QD 133 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.118 0 0
1 91 LYS QG 105 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.092 0 0
1 92 ILE QG 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 93 PRO QB 156 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.118 0 0
1 93 PRO QD 34 no 100.0 0.0 0.000 0.007 0.007 12 0 no 0.170 0 0
1 93 PRO QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ARG QB 132 no 100.0 0.0 0.000 0.027 0.027 4 0 no 0.212 0 0
1 94 ARG QD 39 no 100.0 0.0 0.000 0.080 0.080 12 4 no 0.290 0 0
1 94 ARG QG 104 no 100.0 0.0 0.000 0.044 0.044 6 0 no 0.219 0 0
1 97 PHE QB 7 no 100.0 100.0 3.709 3.710 0.001 22 4 no 0.076 0 0
1 98 LYS QB 103 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.134 0 0
1 99 GLU QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 101 ASP QB 153 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.054 0 0
1 102 PHE QB 102 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.121 0 0
1 103 GLU QB 131 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 104 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.038 0 0
1 104 PRO QG 123 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.048 0 0
1 105 GLU QB 117 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.039 0 0
1 107 GLY QA 44 no 100.0 100.0 1.502 1.502 0.000 11 0 no 0.037 0 0
1 108 MET QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 MET QG 18 no 100.0 0.0 0.000 0.040 0.040 16 4 no 0.222 0 0
1 109 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 110 ILE QG 130 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.033 0 0
1 111 LEU QB 36 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.092 0 0
1 111 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 113 GLU QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 113 GLU QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLY QA 32 no 100.0 100.0 1.314 1.314 0.000 13 6 no 0.000 0 0
1 115 ILE QG 100 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.176 0 0
1 116 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 116 PRO QG 143 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 121 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 GLU QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 VAL QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ASP QB 128 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 125 ASN QB 52 no 100.0 100.0 0.128 0.128 0.000 10 1 no 0.003 0 0
1 125 ASN QD 125 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 127 VAL QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.016 0 0
1 129 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 130 ASP QB 17 no 100.0 0.0 0.000 0.018 0.018 16 4 no 0.206 0 0
1 131 PHE QB 12 no 100.0 99.8 1.720 1.724 0.004 19 4 no 0.093 0 0
1 132 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 132 ASN QD 15 no 60.0 97.6 0.147 0.151 0.004 17 4 no 0.109 0 0
1 133 HIS QB 33 no 100.0 95.6 0.162 0.170 0.007 12 0 no 0.193 0 0
1 134 GLU QB 56 no 100.0 0.0 0.000 0.050 0.050 10 4 no 0.328 0 0
1 134 GLU QG 115 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.152 0 0
1 135 LEU QB 126 no 100.0 0.0 0.000 0.050 0.050 4 0 no 0.312 0 0
1 135 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 38 24 no 0.000 0 0
1 137 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.029 0 0
1 138 LYS QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 LYS QD 82 no 100.0 0.0 0.000 0.143 0.143 8 4 no 0.422 0 0
1 138 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 139 ASP QB 16 no 100.0 100.0 0.235 0.235 0.000 16 2 no 0.007 0 0
1 140 LEU QB 62 no 20.0 100.0 0.009 0.009 0.000 9 0 no 0.005 0 0
1 140 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 141 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 142 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 144 ILE QG 37 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.089 0 0
1 145 LYS QB 94 no 100.0 100.0 0.003 0.003 0.000 7 0 no 0.144 0 0
1 146 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 147 ILE QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 149 VAL QG 70 no 90.0 100.0 0.105 0.105 0.000 8 0 no 0.000 0 0
1 150 VAL QG 25 no 30.0 100.0 0.034 0.034 0.000 14 3 no 0.000 0 0
1 151 GLU QB 145 no 0.0 0.0 0.000 0.014 0.014 2 0 no 0.180 0 0
stop_
save_
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