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 |
|
|
474219 |
2jn3   |
15084 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jn3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 163
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 2.5
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 14.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 48.606
_Stereo_assign_list.Total_e_high_states 305.528
_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 2 PHE QB 34 no 60.0 45.5 0.036 0.080 0.044 9 2 no 0.072 0 0
1 2 PHE QD 77 no 55.0 31.9 0.911 2.861 1.950 6 3 yes 1.939 14 22
1 2 PHE QE 136 no 55.0 36.9 2.419 6.547 4.128 2 1 yes 1.631 14 22
1 3 SER QB 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 GLY QA 23 no 100.0 100.0 0.574 0.574 0.000 10 0 no 0.000 0 0
1 6 TRP QB 60 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.054 0 0
1 7 GLN QB 76 no 85.0 98.4 0.279 0.283 0.005 6 3 no 0.277 0 0
1 8 VAL QG 7 no 100.0 98.7 4.612 4.671 0.059 14 9 no 0.524 0 1
1 9 TYR QB 154 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 TYR QD 63 no 70.0 70.2 4.100 5.837 1.737 7 3 yes 1.464 10 12
1 9 TYR QE 49 no 70.0 53.3 3.348 6.285 2.937 8 4 yes 2.314 19 32
1 11 GLN QB 78 no 30.0 35.8 0.308 0.858 0.551 6 4 no 0.524 0 1
1 12 GLU QB 81 no 90.0 97.1 0.454 0.467 0.013 5 0 no 0.362 0 0
1 12 GLU QG 131 no 95.0 99.8 1.016 1.018 0.002 2 0 no 0.184 0 0
1 13 ASN QB 27 no 100.0 0.0 0.000 0.011 0.011 10 4 no 0.294 0 0
1 14 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.012 0 0
1 14 TYR QD 66 no 80.0 85.4 10.752 12.589 1.836 7 5 yes 2.584 12 16
1 14 TYR QE 48 no 80.0 91.2 21.744 23.830 2.086 8 4 yes 3.257 7 18
1 15 GLU QB 95 no 45.0 83.7 0.555 0.663 0.108 4 1 no 0.570 0 2
1 16 GLU QB 137 no 100.0 100.0 0.698 0.698 0.000 2 2 no 0.000 0 0
1 17 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 17 PHE QD 47 no 80.0 74.2 9.242 12.450 3.208 8 4 yes 4.214 10 19
1 17 PHE QE 88 no 80.0 81.6 0.890 1.091 0.201 5 3 yes 1.120 1 4
1 18 LEU QB 72 yes 100.0 100.0 0.124 0.124 0.000 6 1 no 0.000 0 0
1 18 LEU QD 38 no 90.0 72.4 0.967 1.335 0.368 9 5 yes 1.737 2 7
1 19 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 19 LYS QD 130 no 100.0 99.4 1.728 1.738 0.010 2 0 no 0.261 0 0
1 21 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 21 LEU QD 11 no 95.0 24.9 0.054 0.217 0.163 13 7 yes 1.221 1 4
1 23 LEU QB 37 no 100.0 100.0 0.479 0.479 0.000 9 4 no 0.000 0 0
1 23 LEU QD 4 no 100.0 99.2 3.969 3.999 0.030 17 11 no 0.468 0 0
1 24 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 PRO QD 16 no 100.0 35.9 0.006 0.017 0.011 12 8 no 0.298 0 0
1 24 PRO QG 113 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 25 GLU QG 153 no 20.0 11.8 0.002 0.018 0.016 1 0 no 0.408 0 0
1 26 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.062 0 0
1 27 LEU QB 87 no 100.0 0.0 0.000 0.003 0.003 5 2 no 0.206 0 0
1 27 LEU QD 14 no 100.0 100.0 2.286 2.286 0.000 12 7 no 0.004 0 0
1 29 LYS QB 152 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 MET QB 56 no 45.0 100.0 0.097 0.097 0.000 7 1 no 0.011 0 0
1 32 ARG QB 94 no 20.0 50.1 0.583 1.162 0.579 4 1 no 0.000 0 0
1 32 ARG QD 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 ARG QG 129 no 100.0 100.0 0.006 0.006 0.000 2 0 no 0.313 0 0
1 33 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QB 150 no 30.0 98.7 0.544 0.551 0.007 1 0 no 0.261 0 0
1 35 LYS QG 163 no 100.0 99.0 1.864 1.884 0.020 1 1 no 0.227 0 0
1 36 PRO QB 55 no 100.0 95.2 0.703 0.738 0.035 7 1 no 0.333 0 0
1 36 PRO QD 29 no 100.0 97.0 2.514 2.591 0.077 10 6 no 0.432 0 0
1 36 PRO QG 74 no 100.0 93.3 5.690 6.101 0.411 6 2 yes 0.692 0 19
1 37 ILE QG 46 no 100.0 99.0 5.923 5.983 0.061 8 4 no 0.334 0 0
1 38 VAL QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QB 40 no 100.0 99.5 0.764 0.767 0.004 8 0 no 0.233 0 0
1 40 ILE QG 126 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLN QB 59 no 95.0 99.9 0.534 0.534 0.000 7 2 no 0.076 0 0
1 41 GLN QG 149 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 GLN QB 135 no 15.0 100.0 0.024 0.024 0.000 2 1 no 0.274 0 0
1 42 GLN QG 148 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 LYS QB 134 no 5.0 100.0 0.029 0.029 0.000 2 1 no 0.000 0 0
1 44 GLY QA 54 no 50.0 1.3 0.001 0.066 0.065 7 1 no 0.271 0 0
1 45 ASP QB 13 no 85.0 56.2 2.007 3.569 1.562 12 3 yes 1.443 4 43
1 46 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 PHE QB 10 no 100.0 62.4 1.553 2.490 0.937 13 6 yes 1.053 1 5
1 47 PHE QD 71 no 85.0 92.7 9.199 9.918 0.719 6 1 yes 1.713 6 9
1 47 PHE QE 15 no 85.0 85.0 12.394 14.583 2.189 12 8 yes 2.460 9 10
1 48 VAL QG 42 no 100.0 100.0 4.309 4.309 0.000 8 3 no 0.000 0 0
1 49 VAL QG 45 no 90.0 94.5 8.875 9.394 0.519 8 4 yes 1.042 1 3
1 51 SER QB 58 no 100.0 94.6 0.256 0.271 0.015 7 2 no 0.387 0 0
1 52 LYS QB 84 no 90.0 94.6 0.254 0.269 0.015 5 1 no 0.387 0 0
1 52 LYS QE 147 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.058 0 0
1 52 LYS QG 103 no 10.0 100.0 0.134 0.134 0.000 3 0 no 0.000 0 0
1 54 PRO QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QD 80 no 35.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 54 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 55 ARG QD 146 no 90.0 98.5 0.022 0.022 0.000 1 0 no 0.409 0 0
1 55 ARG QH1 124 no 90.0 30.9 0.907 2.931 2.024 2 0 yes 3.589 6 6
1 56 GLN QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLN QG 145 no 15.0 98.1 0.307 0.313 0.006 1 0 no 0.274 0 0
1 58 VAL QG 20 no 90.0 99.9 1.079 1.079 0.001 11 4 no 0.120 0 0
1 60 ASN QB 33 no 100.0 0.0 0.000 0.013 0.013 9 2 no 0.268 0 0
1 61 SER QB 83 no 55.0 100.0 0.077 0.077 0.000 5 1 no 0.000 0 0
1 62 PHE QB 69 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.095 0 0
1 62 PHE QD 22 yes 85.0 82.2 6.793 8.262 1.469 11 5 yes 2.290 9 11
1 62 PHE QE 65 yes 85.0 70.2 1.987 2.831 0.845 7 5 yes 1.753 2 5
1 64 LEU QB 51 no 100.0 90.0 2.569 2.855 0.287 8 6 no 0.378 0 0
1 64 LEU QD 2 no 90.0 40.3 0.776 1.924 1.148 21 11 yes 3.073 1 2
1 65 GLY QA 24 no 95.0 95.3 0.887 0.931 0.044 10 2 no 0.428 0 0
1 66 LYS QB 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 69 ASP QB 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 ILE QG 98 no 55.0 99.7 0.021 0.021 0.000 4 4 no 0.030 0 0
1 73 MET QB 112 no 95.0 97.4 1.316 1.352 0.035 3 1 no 0.408 0 0
1 73 MET QG 86 no 85.0 98.9 0.331 0.335 0.004 5 2 no 0.206 0 0
1 74 ASP QB 8 no 5.0 28.9 0.005 0.017 0.012 13 5 no 0.297 0 0
1 75 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 76 LYS QB 96 no 100.0 99.9 3.004 3.008 0.004 4 2 no 0.151 0 0
1 76 LYS QG 111 no 100.0 99.8 1.420 1.422 0.002 3 1 no 0.211 0 0
1 77 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QB 85 no 100.0 93.5 1.894 2.026 0.131 5 2 no 0.450 0 0
1 78 LEU QD 68 no 100.0 0.0 0.000 0.154 0.154 6 0 no 0.483 0 0
1 79 LYS QB 101 no 100.0 0.0 0.000 0.031 0.031 3 0 no 0.358 0 0
1 79 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 CYS QB 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.057 0 0
1 82 VAL QG 6 no 100.0 99.8 0.214 0.215 0.000 14 7 no 0.072 0 0
1 83 HIS QB 12 no 100.0 52.1 0.037 0.071 0.034 12 3 no 0.428 0 0
1 84 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 84 LEU QD 9 no 100.0 99.7 1.441 1.445 0.004 13 6 no 0.148 0 0
1 86 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.060 0 0
1 88 LYS QG 133 no 15.0 100.0 0.063 0.063 0.000 2 1 no 0.000 0 0
1 89 LEU QB 28 no 100.0 92.3 0.552 0.598 0.046 10 5 no 0.350 0 0
1 89 LEU QD 3 no 70.0 20.0 0.082 0.410 0.327 21 12 no 0.767 0 4
1 90 VAL QG 31 no 100.0 97.4 2.005 2.059 0.054 9 1 no 0.558 0 3
1 92 LYS QB 100 no 100.0 97.0 4.219 4.348 0.129 3 0 no 0.408 0 0
1 93 SER QB 115 no 100.0 100.0 0.007 0.007 0.000 3 2 no 0.369 0 0
1 94 GLU QB 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 LYS QB 116 no 100.0 99.3 2.524 2.542 0.018 3 3 no 0.443 0 0
1 95 LYS QD 162 no 30.0 75.7 0.063 0.083 0.020 1 1 no 0.421 0 0
1 95 LYS QG 161 no 100.0 100.0 0.007 0.007 0.000 1 1 no 0.369 0 0
1 96 PHE QB 19 no 95.0 99.8 0.093 0.093 0.000 11 4 no 0.061 0 0
1 96 PHE QD 44 no 100.0 99.9 33.596 33.616 0.020 8 4 no 0.421 0 0
1 96 PHE QE 160 no 100.0 100.0 6.387 6.387 0.000 1 1 no 0.000 0 0
1 98 HIS QB 32 no 100.0 0.0 0.000 0.015 0.015 9 2 no 0.387 0 0
1 99 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLU QG 159 no 25.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 100 GLN QB 50 no 100.0 34.8 4.484 12.872 8.388 8 6 yes 3.682 22 22
1 101 GLU QB 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 101 GLU QG 158 no 30.0 100.0 0.333 0.333 0.000 1 1 no 0.000 0 0
1 102 VAL QG 17 no 35.0 97.8 0.051 0.052 0.001 11 2 no 0.151 0 0
1 103 LYS QB 140 no 10.0 100.0 0.063 0.063 0.000 1 0 no 0.000 0 0
1 103 LYS QG 157 no 25.0 100.0 0.148 0.148 0.000 1 1 no 0.000 0 0
1 104 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 105 ASN QB 43 no 0.0 0.0 0.000 0.003 0.003 8 4 no 0.140 0 0
1 106 GLU QB 70 no 55.0 84.6 1.378 1.630 0.252 6 1 no 0.000 0 0
1 106 GLU QG 132 no 85.0 75.8 3.307 4.362 1.054 2 1 no 0.033 0 0
1 107 MET QB 75 no 55.0 100.0 0.161 0.161 0.000 6 3 no 0.014 0 0
1 107 MET QG 139 no 45.0 88.1 0.256 0.290 0.034 1 0 no 0.371 0 0
1 108 VAL QG 110 no 100.0 100.0 2.889 2.889 0.000 3 1 no 0.000 0 0
1 109 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLU QG 109 no 100.0 99.8 3.015 3.021 0.006 3 1 no 0.250 0 0
1 111 ILE QG 67 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 PHE QB 18 no 45.0 100.0 0.004 0.004 0.000 11 3 no 0.000 0 0
1 113 PHE QD 36 no 100.0 99.9 19.172 19.185 0.013 9 4 no 0.443 0 0
1 113 PHE QE 97 no 100.0 99.9 3.950 3.955 0.005 4 3 no 0.298 0 0
1 114 GLY QA 35 no 100.0 99.9 1.033 1.035 0.001 9 4 no 0.086 0 0
1 115 GLY QA 108 no 100.0 0.0 0.000 0.004 0.004 3 1 no 0.105 0 0
1 116 VAL QG 26 no 95.0 91.3 1.029 1.127 0.098 10 4 no 0.781 0 4
1 118 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 118 LEU QD 1 no 100.0 91.1 3.390 3.720 0.330 21 11 yes 1.169 4 6
1 119 ILE QG 99 no 100.0 100.0 0.244 0.244 0.000 3 0 no 0.000 0 0
1 120 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 120 ARG QH2 117 no 85.0 30.7 1.672 5.449 3.777 2 0 yes 3.933 6 6
1 121 ARG QB 82 no 20.0 66.6 1.192 1.790 0.597 5 1 yes 1.729 4 5
1 121 ARG QD 138 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.178 0 0
1 121 ARG QG 107 no 80.0 90.4 0.395 0.437 0.042 3 1 no 0.356 0 0
1 122 SER QB 21 no 5.0 92.3 0.011 0.012 0.001 11 5 no 0.135 0 0
1 123 LYS QB 41 no 80.0 99.7 1.821 1.826 0.005 8 2 no 0.154 0 0
1 123 LYS QD 106 no 95.0 99.9 1.453 1.455 0.002 3 1 no 0.093 0 0
1 123 LYS QG 156 yes 100.0 67.3 0.846 1.257 0.412 1 1 no 0.000 0 0
1 124 ARG QB 5 no 50.0 100.0 0.028 0.028 0.000 14 4 no 0.000 0 0
1 124 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 124 ARG QG 90 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 125 VAL QG 61 no 20.0 92.0 0.095 0.103 0.008 7 3 no 0.277 0 0
stop_
save_
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