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 |
|
|
488569 |
2kpl   |
16559 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kpl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_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 1.186
_Stereo_assign_list.Total_e_high_states 194.078
_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 MET QG 113 no 35.0 98.6 0.003 0.003 0.000 3 0 no 0.019 0 0
1 5 LYS QB 77 no 100.0 100.0 0.861 0.861 0.000 6 3 no 0.039 0 0
1 6 PRO QB 120 no 100.0 46.4 0.001 0.003 0.001 2 0 no 0.116 0 0
1 6 PRO QD 55 no 100.0 99.7 0.335 0.336 0.001 8 3 no 0.057 0 0
1 6 PRO QG 126 no 95.0 99.6 0.335 0.336 0.001 1 0 no 0.074 0 0
1 7 PHE QB 72 no 100.0 99.7 3.289 3.298 0.009 6 1 no 0.121 0 0
1 8 PHE QB 94 no 70.0 96.6 0.236 0.245 0.008 4 0 no 0.121 0 0
1 10 ARG QB 80 no 100.0 99.4 1.192 1.200 0.008 5 0 no 0.185 0 0
1 10 ARG QG 83 no 50.0 98.4 0.640 0.651 0.010 5 1 no 0.239 0 0
1 11 ASN QB 21 no 95.0 98.9 0.127 0.128 0.001 13 4 no 0.082 0 0
1 11 ASN QD 62 no 100.0 99.5 2.646 2.658 0.012 7 2 no 0.214 0 0
1 12 PRO QB 38 no 100.0 98.1 0.068 0.070 0.001 10 4 no 0.354 0 0
1 12 PRO QD 31 no 100.0 91.2 0.133 0.146 0.013 11 5 no 0.163 0 0
1 14 GLU QB 53 no 100.0 99.9 3.445 3.450 0.005 8 2 no 0.116 0 0
1 15 LEU QB 52 no 85.0 100.0 0.326 0.326 0.000 8 2 no 0.023 0 0
1 15 LEU QD 19 no 100.0 99.9 4.719 4.724 0.005 14 3 no 0.125 0 0
1 16 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 16 LYS QG 34 no 100.0 99.1 1.850 1.868 0.018 10 2 no 0.154 0 0
1 17 GLY QA 37 no 100.0 99.3 0.179 0.180 0.001 10 4 no 0.079 0 0
1 18 LYS QG 25 no 100.0 99.1 0.684 0.691 0.006 12 1 no 0.146 0 0
1 19 PHE QB 112 no 100.0 90.3 0.022 0.024 0.002 3 0 no 0.065 0 0
1 24 LEU QB 40 no 100.0 99.5 3.007 3.022 0.014 10 5 no 0.171 0 0
1 24 LEU QD 3 no 100.0 99.9 10.851 10.858 0.007 27 9 no 0.122 0 0
1 25 ARG QG 24 no 100.0 99.9 1.828 1.830 0.001 12 0 no 0.078 0 0
1 26 LYS QB 92 no 100.0 97.2 0.024 0.025 0.001 4 0 no 0.072 0 0
1 26 LYS QD 82 no 35.0 94.5 0.217 0.230 0.013 5 1 no 0.202 0 0
1 26 LYS QG 91 no 90.0 93.5 0.337 0.360 0.023 4 0 no 0.216 0 0
1 28 SER QB 111 no 100.0 99.4 0.557 0.560 0.003 3 0 no 0.097 0 0
1 29 ARG QB 110 no 15.0 92.5 0.005 0.006 0.000 3 0 no 0.086 0 0
1 30 GLY QA 117 no 100.0 99.6 1.218 1.223 0.005 3 1 no 0.114 0 0
1 31 PHE QB 16 no 100.0 97.1 3.888 4.002 0.114 16 7 no 0.337 0 0
1 32 GLY QA 76 no 100.0 99.4 0.142 0.143 0.001 6 3 no 0.074 0 0
1 35 VAL QG 8 no 100.0 94.6 0.734 0.776 0.042 19 4 no 0.294 0 0
1 36 VAL QG 10 no 100.0 99.9 11.400 11.412 0.012 18 3 no 0.186 0 0
1 37 GLY QA 101 no 100.0 100.0 0.000 0.000 0.000 4 3 no 0.016 0 0
1 38 GLY QA 39 no 35.0 12.8 0.002 0.017 0.015 10 5 no 0.181 0 0
1 39 ASP QB 54 no 100.0 97.3 0.652 0.670 0.018 8 3 no 0.208 0 0
1 40 GLU QB 84 no 90.0 99.6 0.075 0.076 0.000 5 2 no 0.062 0 0
1 40 GLU QG 26 no 100.0 98.6 3.043 3.086 0.043 12 3 no 0.269 0 0
1 41 PRO QB 109 no 100.0 87.9 0.292 0.332 0.040 3 0 no 0.217 0 0
1 41 PRO QD 64 no 100.0 74.7 0.105 0.140 0.036 7 4 no 0.226 0 0
1 41 PRO QG 108 no 100.0 97.8 0.128 0.131 0.003 3 0 no 0.104 0 0
1 42 ASP QB 98 no 100.0 96.5 0.705 0.731 0.026 4 1 no 0.226 0 0
1 43 GLU QB 107 no 100.0 100.0 0.286 0.286 0.000 3 0 no 0.000 0 0
1 43 GLU QG 61 no 50.0 98.7 0.225 0.228 0.003 7 2 no 0.122 0 0
1 44 PHE QB 79 no 95.0 100.0 0.144 0.144 0.000 6 4 no 0.014 0 0
1 45 LEU QB 74 no 100.0 95.4 0.362 0.379 0.017 6 2 no 0.184 0 0
1 45 LEU QD 11 no 100.0 99.9 4.479 4.485 0.006 18 8 no 0.112 0 0
1 46 GLN QB 97 no 100.0 97.7 2.331 2.386 0.054 4 1 no 0.287 0 0
1 46 GLN QE 78 no 85.0 97.4 0.327 0.336 0.009 6 4 no 0.186 0 0
1 46 GLN QG 63 no 100.0 89.2 0.147 0.165 0.018 7 3 no 0.165 0 0
1 47 ILE QG 81 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.046 0 0
1 48 LYS QB 116 no 80.0 96.8 0.200 0.207 0.007 3 1 no 0.214 0 0
1 49 SER QB 106 no 100.0 100.0 0.407 0.407 0.000 3 0 no 0.000 0 0
1 50 LEU QB 51 no 25.0 97.1 0.208 0.214 0.006 8 2 no 0.144 0 0
1 50 LEU QD 9 no 100.0 99.2 3.439 3.467 0.028 18 3 no 0.183 0 0
1 51 VAL QG 7 no 100.0 99.7 8.086 8.107 0.021 19 3 no 0.132 0 0
1 52 LEU QB 57 no 100.0 99.1 0.250 0.252 0.002 8 6 no 0.130 0 0
1 52 LEU QD 46 no 100.0 99.9 7.104 7.113 0.009 9 4 no 0.139 0 0
1 53 ASP QB 47 no 100.0 74.7 0.067 0.089 0.023 9 5 no 0.507 0 1
1 54 GLY QA 96 no 95.0 83.1 0.283 0.340 0.057 4 1 no 0.346 0 0
1 55 PRO QB 59 no 100.0 92.6 0.010 0.011 0.001 7 1 no 0.186 0 0
1 55 PRO QD 45 no 100.0 74.8 0.073 0.097 0.024 9 3 no 0.176 0 0
1 55 PRO QG 44 no 85.0 98.9 0.314 0.317 0.003 9 1 no 0.111 0 0
1 58 LEU QB 30 no 95.0 95.7 0.025 0.027 0.001 11 3 no 0.054 0 0
1 58 LEU QD 15 yes 95.0 91.9 0.273 0.297 0.024 16 4 no 0.507 0 1
1 59 ASP QB 29 no 100.0 99.5 0.526 0.528 0.002 11 3 no 0.099 0 0
1 61 LYS QB 105 no 65.0 93.1 0.215 0.231 0.016 3 0 no 0.226 0 0
1 62 MET QB 50 no 70.0 48.8 0.012 0.024 0.012 8 0 no 0.162 0 0
1 62 MET QG 68 no 100.0 99.7 0.959 0.963 0.003 6 0 no 0.157 0 0
1 63 GLU QB 104 no 90.0 99.8 2.084 2.089 0.004 3 0 no 0.246 0 0
1 65 GLY QA 60 no 100.0 99.6 0.532 0.534 0.002 7 2 no 0.075 0 0
1 66 ASP QB 71 no 40.0 100.0 0.015 0.015 0.000 6 1 no 0.000 0 0
1 67 VAL QG 2 no 100.0 99.8 8.284 8.303 0.019 28 10 no 0.165 0 0
1 68 ILE QG 58 no 20.0 99.6 0.045 0.045 0.000 7 0 no 0.048 0 0
1 69 VAL QG 1 no 100.0 99.9 6.941 6.945 0.004 29 8 no 0.103 0 0
1 71 VAL QG 18 no 100.0 99.4 0.596 0.600 0.004 15 5 no 0.135 0 0
1 72 ASN QB 73 no 55.0 98.8 0.732 0.741 0.009 6 2 no 0.330 0 0
1 72 ASN QD 22 no 100.0 98.7 0.672 0.681 0.009 13 5 no 0.154 0 0
1 73 ASP QB 90 no 10.0 88.3 0.007 0.008 0.001 4 0 no 0.103 0 0
1 75 CYS QB 67 no 100.0 97.8 0.119 0.122 0.003 6 0 no 0.083 0 0
1 77 LEU QB 119 no 90.0 96.9 0.124 0.128 0.004 2 0 no 0.143 0 0
1 77 LEU QD 17 no 100.0 99.9 2.582 2.584 0.001 15 3 no 0.082 0 0
1 78 GLY QA 125 no 100.0 100.0 0.011 0.011 0.000 1 0 no 0.134 0 0
1 79 HIS QB 6 no 100.0 99.9 7.609 7.617 0.008 21 3 no 0.108 0 0
1 81 HIS QB 89 no 100.0 99.9 1.871 1.872 0.001 4 0 no 0.094 0 0
1 83 GLN QB 14 no 100.0 99.7 1.396 1.399 0.004 16 2 no 0.084 0 0
1 83 GLN QE 124 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.100 0 0
1 83 GLN QG 23 no 100.0 100.0 0.486 0.486 0.000 12 0 no 0.018 0 0
1 84 VAL QG 123 no 100.0 99.9 1.376 1.378 0.002 2 2 no 0.114 0 0
1 85 VAL QG 103 no 100.0 100.0 1.195 1.195 0.000 3 0 no 0.000 0 0
1 87 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 PHE QB 27 no 100.0 98.2 0.026 0.026 0.000 12 4 no 0.187 0 0
1 89 GLN QE 102 no 70.0 99.7 0.392 0.393 0.001 3 0 no 0.095 0 0
1 89 GLN QG 88 no 55.0 99.5 0.514 0.517 0.003 4 0 no 0.161 0 0
1 91 ILE QG 70 no 25.0 87.8 0.001 0.001 0.000 6 1 no 0.031 0 0
1 92 PRO QB 87 no 95.0 99.7 0.121 0.122 0.000 4 0 no 0.040 0 0
1 92 PRO QD 33 no 100.0 90.7 0.034 0.038 0.004 10 1 no 0.231 0 0
1 93 ILE QG 32 no 35.0 73.4 0.010 0.014 0.004 10 0 no 0.098 0 0
1 97 VAL QG 4 no 100.0 99.9 12.559 12.577 0.018 26 7 no 0.223 0 0
1 98 ASP QB 49 no 90.0 98.5 0.424 0.431 0.007 8 0 no 0.117 0 0
1 99 LEU QD 5 no 100.0 99.9 16.366 16.381 0.016 22 2 no 0.135 0 0
1 103 ARG QD 43 no 100.0 99.5 2.344 2.356 0.011 9 1 no 0.140 0 0
1 103 ARG QH1 115 no 100.0 100.0 2.236 2.237 0.001 3 1 no 0.078 0 0
1 104 GLY QA 100 no 65.0 99.9 0.069 0.069 0.000 4 2 no 0.032 0 0
1 105 TYR QB 122 no 100.0 100.0 0.001 0.001 0.000 2 2 no 0.087 0 0
1 106 PRO QB 118 no 10.0 58.2 0.000 0.000 0.000 2 0 no 0.017 0 0
1 107 LEU QB 75 no 100.0 99.9 2.379 2.381 0.002 6 3 no 0.075 0 0
1 107 LEU QD 12 no 100.0 99.9 17.239 17.248 0.009 18 9 no 0.214 0 0
1 108 PRO QD 56 no 80.0 99.6 0.077 0.077 0.000 8 5 no 0.038 0 0
1 110 ASP QB 36 no 65.0 92.9 0.441 0.474 0.034 10 4 no 0.218 0 0
1 111 PRO QB 121 no 95.0 61.6 0.001 0.002 0.001 2 1 no 0.104 0 0
1 111 PRO QD 28 no 100.0 98.3 0.075 0.076 0.001 12 7 no 0.326 0 0
1 112 ASP QB 69 no 95.0 99.6 0.117 0.117 0.000 6 1 no 0.071 0 0
1 113 ASP QB 48 no 35.0 72.5 0.003 0.004 0.001 8 0 no 0.097 0 0
1 114 PRO QB 99 no 25.0 10.7 0.003 0.026 0.023 4 2 no 0.214 0 0
1 115 ASN QB 35 no 100.0 97.2 0.362 0.372 0.011 10 4 no 0.115 0 0
1 115 ASN QD 41 no 100.0 99.1 1.108 1.117 0.010 10 6 no 0.203 0 0
1 117 SER QB 42 no 80.0 89.8 0.108 0.120 0.012 9 0 no 0.211 0 0
1 118 LEU QD 20 no 100.0 98.9 1.806 1.826 0.020 13 0 no 0.239 0 0
1 124 ILE QG 86 no 90.0 98.9 0.002 0.002 0.000 4 0 no 0.165 0 0
1 126 ASP QB 65 no 45.0 63.8 0.006 0.010 0.004 6 0 no 0.146 0 0
1 127 LYS QB 85 no 70.0 10.7 0.000 0.002 0.002 4 0 no 0.136 0 0
1 128 GLU QB 95 no 10.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 129 PRO QD 114 no 20.0 100.0 0.019 0.019 0.000 3 1 no 0.000 0 0
2 11 VAL QG 13 no 100.0 99.3 6.307 6.354 0.047 18 14 no 0.258 0 0
stop_
save_
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