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 |
|
|
446602 |
2kmw   |
16442 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kmw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 143
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 4.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.921
_Stereo_assign_list.Total_e_high_states 121.833
_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 3 ARG QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ARG QD 140 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.108 0 0
1 4 ASN QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 6 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 GLU QG 29 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.246 0 0
1 7 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 8 LEU QB 7 no 100.0 99.6 0.547 0.549 0.002 13 2 no 0.093 0 0
1 8 LEU QD 16 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.117 0 0
1 9 TRP QB 20 no 100.0 100.0 0.504 0.504 0.000 9 0 no 0.000 0 0
1 12 ARG QB 137 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.229 0 0
1 15 LYS QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 16 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 17 TYR QD 26 no 100.0 100.0 16.530 16.537 0.007 8 0 no 0.180 0 0
1 17 TYR QE 79 no 80.0 99.9 1.345 1.346 0.002 3 0 no 0.114 0 0
1 18 LEU QB 4 no 100.0 99.8 3.234 3.239 0.005 17 4 no 0.167 0 0
1 18 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.065 0 0
1 20 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.007 0 0
1 23 PRO QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 23 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.022 0 0
1 23 PRO QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 24 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.074 0 0
1 26 LYS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QD 131 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.218 0 0
1 28 ILE QG 6 no 100.0 98.4 0.533 0.542 0.009 13 0 no 0.143 0 0
1 29 SER QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 30 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.051 0 0
1 31 LYS QD 130 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.096 0 0
1 31 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 CYS QB 41 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.124 0 0
1 33 GLU QB 3 no 100.0 99.7 4.317 4.328 0.011 17 4 no 0.345 0 0
1 33 GLU QG 30 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.125 0 0
1 34 PRO QB 128 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.102 0 0
1 35 GLN QE 143 no 10.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 35 GLN QG 40 no 100.0 100.0 0.143 0.143 0.000 6 0 no 0.000 0 0
1 36 GLY QA 142 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.024 0 0
1 37 LEU QB 1 no 100.0 98.9 5.315 5.372 0.057 24 10 no 0.253 0 0
1 37 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.062 0 0
1 38 PHE QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PHE QD 71 no 90.0 89.2 5.751 6.448 0.697 4 0 yes 2.798 3 6
1 39 SER QB 11 no 100.0 0.0 0.000 0.009 0.009 10 0 no 0.269 0 0
1 40 PHE QD 48 no 25.0 48.6 0.472 0.972 0.499 5 0 yes 1.802 9 11
1 41 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LEU QB 24 no 100.0 97.0 0.476 0.490 0.015 8 0 no 0.171 0 0
1 43 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0
1 44 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 46 GLN QB 69 no 25.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 46 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLU QG 67 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.209 0 0
1 49 ARG QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 50 PHE QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PHE QD 39 no 20.0 79.5 0.005 0.006 0.001 6 0 no 0.152 0 0
1 51 GLU QB 123 no 100.0 99.9 0.533 0.534 0.001 2 0 no 0.077 0 0
1 52 PHE QD 8 no 100.0 100.0 24.843 24.844 0.000 11 1 no 0.054 0 0
1 54 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.060 0 0
1 54 LEU QD 2 no 100.0 100.0 2.087 2.087 0.000 22 9 no 0.000 0 0
1 55 GLU QB 5 no 100.0 99.7 0.981 0.983 0.002 14 0 no 0.091 0 0
1 57 TYR QD 78 no 90.0 94.8 0.539 0.568 0.029 3 0 no 0.593 0 1
1 57 TYR QE 77 no 85.0 97.4 13.131 13.483 0.352 3 0 yes 1.679 3 4
1 60 ILE QG 38 no 100.0 99.6 2.793 2.804 0.011 6 0 no 0.155 0 0
1 61 MET QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 MET QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 TYR QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 66 LYS QD 75 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.085 0 0
1 67 ASN QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 14 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.085 0 0
1 69 GLY QA 12 no 70.0 29.1 0.003 0.009 0.007 10 2 no 0.175 0 0
1 70 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.090 0 0
1 72 ASN QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 73 ILE QG 9 no 100.0 100.0 1.418 1.418 0.000 11 2 no 0.044 0 0
1 75 PHE QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PHE QD 65 no 95.0 98.9 11.320 11.449 0.129 4 0 yes 1.573 1 1
1 78 GLN QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 80 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 81 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.075 0 0
1 85 TRP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QB 110 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.135 0 0
1 87 ARG QG 109 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.117 0 0
1 88 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QD 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 89 LEU QD 13 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.060 0 0
1 90 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LYS QE 107 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.172 0 0
1 90 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 GLU QG 61 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.132 0 0
1 95 PRO QB 35 no 100.0 99.8 2.032 2.038 0.005 6 0 no 0.153 0 0
1 95 PRO QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PRO QG 34 no 100.0 100.0 2.125 2.125 0.000 6 0 no 0.016 0 0
1 98 TYR QB 19 no 100.0 99.8 1.241 1.245 0.003 9 0 no 0.109 0 0
1 98 TYR QD 18 no 90.0 89.7 13.270 14.796 1.526 9 0 yes 2.741 6 6
1 98 TYR QE 105 no 90.0 75.7 0.945 1.248 0.303 2 0 yes 2.006 2 2
1 99 ILE QG 10 no 90.0 94.0 0.666 0.709 0.043 10 0 no 0.285 0 0
1 100 LYS QB 45 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.117 0 0
1 100 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 102 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 TRP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 ASN QB 59 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 105 LYS QB 32 no 100.0 100.0 0.371 0.371 0.000 7 0 no 0.020 0 0
1 105 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 108 ASP QB 21 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.174 0 0
1 109 GLU QG 101 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.233 0 0
1 110 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 GLU QB 99 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.271 0 0
1 111 GLU QG 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.158 0 0
1 112 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 114 ASN QB 97 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 115 SER QB 56 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.226 0 0
1 116 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 122 GLU QG 95 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.198 0 0
1 123 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 PHE QB 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 125 PHE QD 93 no 40.0 87.9 0.231 0.263 0.032 2 0 no 0.460 0 0
1 126 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 GLN QB 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
1 130 SER QB 51 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.140 0 0
1 131 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 TYR QD 76 no 65.0 71.1 0.205 0.288 0.083 3 0 no 0.561 0 3
1 141 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 142 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 LEU QB 84 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.206 0 0
1 144 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 145 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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