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 |
|
|
499565 |
2l9d   |
17448 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l9d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_Stereo_assign_list.Swap_count 50
_Stereo_assign_list.Swap_percentage 39.1
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 22.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 92.871
_Stereo_assign_list.Total_e_high_states 351.323
_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 6 GLU QB 119 no 50.0 48.5 0.066 0.135 0.070 4 0 no 0.634 0 1
1 6 GLU QG 128 no 95.0 88.9 0.009 0.010 0.001 1 0 no 0.439 0 0
1 7 LYS QB 124 no 55.0 48.5 0.214 0.441 0.227 3 0 yes 1.016 1 15
1 7 LYS QG 126 no 20.0 89.0 0.044 0.050 0.006 2 0 no 0.286 0 0
1 8 SER QB 82 yes 80.0 58.8 0.597 1.015 0.419 9 2 yes 1.505 4 7
1 9 GLY QA 108 yes 100.0 99.3 0.418 0.421 0.003 6 2 no 0.081 0 0
1 10 ILE QG 34 yes 100.0 97.6 2.384 2.442 0.058 15 4 no 0.441 0 0
1 11 LYS QB 87 yes 80.0 76.9 0.788 1.025 0.236 8 0 no 0.845 0 8
1 11 LYS QG 95 no 60.0 33.1 0.165 0.497 0.332 7 0 yes 1.025 1 8
1 13 ILE QG 32 yes 100.0 99.6 1.390 1.395 0.005 15 1 no 0.095 0 0
1 14 ILE QG 40 no 100.0 98.4 0.070 0.071 0.001 14 0 no 0.476 0 0
1 15 ILE QG 94 no 80.0 77.9 1.396 1.793 0.397 7 0 yes 1.714 3 4
1 16 GLN QB 30 yes 85.0 60.1 0.294 0.489 0.195 16 9 no 0.086 0 0
1 16 GLN QE 14 yes 80.0 70.6 2.031 2.875 0.844 20 12 no 0.496 0 0
1 16 GLN QG 25 no 90.0 87.3 1.992 2.281 0.289 17 7 yes 1.509 1 1
1 17 GLY QA 38 no 50.0 37.5 0.633 1.686 1.053 15 8 no 0.721 0 3
1 18 LEU QD 7 no 70.0 70.7 14.603 20.641 6.038 29 15 yes 2.685 116 164
1 20 ARG QB 98 no 100.0 97.5 0.325 0.334 0.008 7 1 no 0.085 0 0
1 20 ARG QD 114 yes 80.0 77.7 0.579 0.746 0.166 5 1 no 0.927 0 4
1 20 ARG QG 125 no 100.0 99.7 0.126 0.127 0.000 2 0 no 0.084 0 0
1 22 GLY QA 74 no 100.0 66.1 2.063 3.120 1.057 10 2 no 0.075 0 0
1 23 LYS QB 68 yes 100.0 98.8 1.389 1.405 0.016 11 4 no 0.135 0 0
1 23 LYS QG 84 yes 95.0 78.1 0.952 1.220 0.268 9 4 yes 1.142 1 1
1 24 PRO QB 107 yes 100.0 9.7 0.491 5.072 4.581 6 2 no 0.073 0 0
1 24 PRO QD 29 no 100.0 69.5 2.243 3.226 0.983 16 9 no 0.463 0 0
1 24 PRO QG 102 yes 100.0 21.6 1.096 5.077 3.981 7 3 no 0.081 0 0
1 25 PHE QB 23 no 85.0 36.7 1.929 5.251 3.322 17 6 no 0.221 0 0
1 26 ARG QB 93 no 90.0 92.2 1.278 1.386 0.108 7 0 no 0.836 0 3
1 26 ARG QD 106 no 45.0 2.8 0.045 1.608 1.563 6 1 yes 1.049 1 5
1 27 PRO QD 123 no 80.0 99.9 0.136 0.137 0.000 3 0 no 0.042 0 0
1 28 SER QB 90 no 60.0 43.3 0.886 2.048 1.162 8 2 yes 2.713 9 12
1 29 ASP QB 105 yes 90.0 74.4 0.303 0.407 0.104 6 1 yes 1.006 1 1
1 30 TRP QB 71 no 55.0 34.6 0.019 0.055 0.036 10 0 no 0.823 0 1
1 31 VAL QG 2 yes 100.0 96.1 23.550 24.497 0.948 46 17 no 0.323 0 0
1 32 ASP QB 89 no 45.0 48.3 0.248 0.513 0.265 8 2 no 0.750 0 6
1 33 ARG QG 67 no 35.0 6.8 0.031 0.465 0.433 11 3 yes 1.317 2 9
1 34 MET QB 53 no 100.0 99.6 2.974 2.984 0.010 13 4 no 0.106 0 0
1 34 MET QG 35 no 65.0 5.2 0.083 1.603 1.520 15 5 no 0.521 0 1
1 35 CYS QB 70 yes 75.0 94.2 0.681 0.722 0.042 10 0 no 0.692 0 1
1 36 SER QB 63 no 70.0 69.8 0.224 0.320 0.097 11 1 no 0.645 0 1
1 38 TYR QB 79 yes 100.0 100.0 0.831 0.831 0.000 9 0 no 0.000 0 0
1 41 PHE QB 52 no 100.0 91.4 2.631 2.879 0.247 13 2 yes 1.413 2 4
1 42 GLY QA 97 yes 95.0 92.9 0.456 0.491 0.035 7 1 no 0.770 0 1
1 44 ASP QB 78 no 100.0 86.1 0.015 0.018 0.002 9 0 no 0.411 0 0
1 45 ARG QB 116 no 100.0 99.3 0.290 0.292 0.002 5 2 no 0.098 0 0
1 45 ARG QG 101 no 80.0 83.9 1.291 1.539 0.248 7 3 no 0.411 0 0
1 46 LYS QG 111 no 35.0 31.6 0.023 0.072 0.049 5 0 no 0.757 0 2
1 47 LEU QB 21 no 90.0 88.7 2.239 2.523 0.284 17 4 yes 1.205 3 5
1 47 LEU QD 8 no 55.0 43.2 0.405 0.938 0.532 28 5 yes 1.586 5 17
1 48 ARG QB 77 yes 100.0 99.5 0.873 0.878 0.004 9 0 no 0.089 0 0
1 49 TYR QB 92 yes 100.0 99.9 1.238 1.239 0.001 7 0 no 0.075 0 0
1 50 SER QB 85 yes 100.0 99.1 2.271 2.292 0.021 9 5 no 0.064 0 0
1 51 PRO QB 122 no 100.0 100.0 1.190 1.190 0.000 3 0 no 0.000 0 0
1 51 PRO QD 110 yes 100.0 99.9 0.979 0.980 0.001 5 0 no 0.096 0 0
1 51 PRO QG 81 yes 100.0 73.7 5.029 6.822 1.793 9 1 no 0.081 0 0
1 52 TYR QB 17 no 100.0 93.6 1.262 1.348 0.086 19 9 yes 1.016 1 1
1 53 LEU QB 20 no 95.0 77.8 7.405 9.513 2.108 18 7 yes 1.256 2 3
1 53 LEU QD 127 no 95.0 98.2 1.154 1.175 0.021 1 0 no 0.643 0 1
1 54 LYS QB 76 yes 100.0 99.6 1.149 1.153 0.005 9 0 no 0.103 0 0
1 54 LYS QD 121 no 100.0 95.7 0.006 0.006 0.000 3 0 no 0.291 0 0
1 54 LYS QG 86 no 90.0 78.5 0.008 0.010 0.002 8 0 no 0.376 0 0
1 55 PRO QB 115 no 95.0 98.9 0.202 0.205 0.002 5 2 no 0.084 0 0
1 55 PRO QG 117 yes 100.0 46.9 1.782 3.799 2.016 5 3 no 0.089 0 0
1 56 ARG QB 50 no 100.0 99.9 2.213 2.215 0.002 13 1 no 0.078 0 0
1 56 ARG QD 59 no 100.0 94.8 0.108 0.114 0.006 12 1 no 0.086 0 0
1 57 VAL QG 13 no 90.0 91.6 18.399 20.097 1.698 23 5 yes 2.003 11 25
1 58 ILE QG 41 no 70.0 27.2 0.093 0.343 0.250 14 2 no 0.771 0 12
1 59 GLU QB 83 yes 100.0 72.8 1.387 1.904 0.517 9 3 no 0.000 0 0
1 59 GLU QG 80 no 85.0 84.6 0.061 0.072 0.011 9 1 no 0.063 0 0
1 60 GLY QA 118 no 75.0 28.0 0.249 0.887 0.638 5 4 no 0.000 0 0
1 61 VAL QG 5 no 50.0 61.6 4.729 7.672 2.943 32 12 yes 1.941 50 122
1 62 ARG QB 43 no 90.0 95.5 0.595 0.623 0.028 14 3 no 0.333 0 0
1 62 ARG QG 46 no 55.0 12.6 0.183 1.457 1.274 14 6 yes 1.645 10 20
1 64 LEU QB 16 yes 100.0 99.2 0.373 0.376 0.003 19 7 no 0.111 0 0
1 64 LEU QD 3 no 55.0 26.2 4.387 16.751 12.363 44 16 yes 2.347 114 169
1 66 VAL QG 33 no 95.0 99.3 10.091 10.160 0.069 15 2 no 0.887 0 2
1 67 ASP QB 19 yes 95.0 94.5 0.470 0.498 0.027 18 5 no 0.635 0 1
1 68 LEU QB 48 yes 100.0 99.6 2.595 2.605 0.010 13 0 no 0.083 0 0
1 69 LYS QB 45 no 100.0 99.6 2.019 2.027 0.008 14 5 no 0.091 0 0
1 69 LYS QE 100 no 50.0 25.8 0.249 0.962 0.714 7 3 yes 1.766 6 9
1 69 LYS QG 88 yes 100.0 98.9 0.329 0.333 0.004 8 1 no 0.077 0 0
1 70 LEU QB 56 no 100.0 97.8 0.436 0.446 0.010 13 6 no 0.101 0 0
1 70 LEU QD 6 yes 85.0 82.0 11.339 13.822 2.482 31 13 yes 2.036 13 25
1 71 LYS QB 26 yes 100.0 99.0 5.417 5.471 0.054 16 2 no 0.094 0 0
1 71 LYS QG 58 yes 100.0 99.9 0.362 0.362 0.000 12 1 no 0.052 0 0
1 72 ASP QB 49 yes 100.0 99.4 1.526 1.535 0.009 13 1 no 0.088 0 0
1 74 ASN QB 57 yes 80.0 80.7 0.216 0.267 0.052 13 7 no 0.097 0 0
1 74 ASN QD 39 yes 75.0 50.2 0.732 1.458 0.726 15 10 yes 2.648 3 7
1 75 PRO QB 120 yes 100.0 98.9 0.469 0.475 0.005 4 1 no 0.087 0 0
1 75 PRO QD 60 yes 100.0 98.4 0.315 0.320 0.005 12 2 no 0.085 0 0
1 76 GLU QB 96 no 55.0 75.4 0.317 0.421 0.104 7 1 no 0.805 0 1
1 77 GLY QA 37 yes 100.0 99.6 2.535 2.544 0.010 15 7 no 0.234 0 0
1 78 PHE QB 27 yes 100.0 92.1 2.268 2.461 0.193 16 3 no 0.097 0 0
1 79 ASN QB 66 no 70.0 62.8 0.433 0.689 0.256 11 2 no 0.742 0 10
1 79 ASN QD 99 no 85.0 98.9 0.440 0.444 0.005 7 2 no 0.099 0 0
1 80 GLN QB 54 no 100.0 99.8 3.717 3.724 0.007 13 5 no 0.093 0 0
1 80 GLN QE 103 no 100.0 99.6 0.750 0.753 0.003 7 4 no 0.093 0 0
1 80 GLN QG 73 yes 90.0 88.8 1.168 1.314 0.147 10 2 yes 1.183 1 3
1 81 LEU QB 44 no 100.0 99.7 4.795 4.808 0.013 14 5 no 0.100 0 0
1 81 LEU QD 11 no 80.0 56.4 0.608 1.077 0.469 24 9 yes 1.272 2 11
1 82 MET QB 113 no 100.0 99.6 0.409 0.411 0.002 5 1 no 0.077 0 0
1 82 MET QG 65 no 35.0 19.4 0.029 0.151 0.122 11 2 no 0.501 0 1
1 83 HIS QB 62 yes 100.0 99.4 0.834 0.839 0.005 11 1 no 0.084 0 0
1 84 PHE QB 72 no 100.0 99.2 0.716 0.721 0.006 10 1 no 0.090 0 0
1 87 GLU QB 51 no 100.0 99.6 1.762 1.770 0.008 13 2 no 0.084 0 0
1 88 ASN QB 15 yes 100.0 99.0 0.417 0.421 0.004 19 5 no 0.090 0 0
1 88 ASN QD 22 yes 100.0 94.5 0.719 0.760 0.042 17 5 no 0.082 0 0
1 89 GLN QB 64 no 100.0 99.7 2.195 2.202 0.007 11 2 no 0.092 0 0
1 89 GLN QE 109 no 80.0 99.7 0.765 0.767 0.002 5 0 no 0.088 0 0
1 90 LEU QB 42 yes 95.0 88.7 0.153 0.173 0.020 14 3 no 0.517 0 1
1 90 LEU QD 1 no 65.0 46.4 11.130 23.997 12.868 57 17 yes 2.064 103 175
1 91 ASN QB 12 yes 100.0 83.1 5.285 6.359 1.074 24 10 no 0.077 0 0
1 91 ASN QD 24 no 100.0 78.8 7.482 9.495 2.013 17 7 no 0.093 0 0
1 92 ILE QG 91 yes 100.0 99.9 0.865 0.865 0.000 7 0 no 0.067 0 0
1 93 LEU QB 28 yes 100.0 99.8 3.658 3.666 0.008 16 8 no 0.086 0 0
1 93 LEU QD 4 no 50.0 13.9 1.254 8.988 7.734 43 23 yes 1.824 46 112
1 94 ASP QB 10 no 45.0 18.7 0.984 5.265 4.281 24 5 yes 1.161 12 55
1 96 GLU QB 55 yes 100.0 98.4 2.239 2.275 0.036 13 6 no 0.087 0 0
1 97 GLY QA 47 no 100.0 78.7 2.239 2.847 0.608 14 9 no 0.087 0 0
1 98 ASN QB 61 no 100.0 99.8 1.870 1.874 0.004 12 3 no 0.086 0 0
1 98 ASN QD 36 no 100.0 96.7 0.583 0.603 0.020 15 7 no 0.085 0 0
1 100 ILE QG 18 no 100.0 51.9 0.336 0.648 0.312 18 4 no 0.078 0 0
1 101 ASP QB 31 no 100.0 99.3 2.289 2.304 0.015 15 0 no 0.101 0 0
1 104 GLN QE 69 yes 100.0 99.2 0.946 0.953 0.007 10 0 no 0.105 0 0
1 105 VAL QG 9 no 100.0 99.9 21.169 21.189 0.020 26 1 no 0.125 0 0
1 107 GLU QB 112 yes 75.0 53.3 0.142 0.266 0.124 5 1 no 0.641 0 4
1 107 GLU QG 104 no 75.0 28.1 0.035 0.125 0.090 6 1 yes 1.119 1 1
1 108 ILE QG 75 no 55.0 83.9 0.104 0.124 0.020 9 0 no 0.873 0 3
stop_
save_
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