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 |
|
|
552962 |
2lsh   |
17596 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lsh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 16.3
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 21.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 26.230
_Stereo_assign_list.Total_e_high_states 113.033
_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 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 LEU QB 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 LEU QD 83 yes 95.0 89.5 0.197 0.220 0.023 8 2 no 0.679 0 1
1 3 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 3 PRO QD 29 no 85.0 20.1 0.044 0.220 0.176 16 6 no 0.679 0 1
1 5 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LYS QG 113 no 5.0 17.3 0.000 0.002 0.001 4 2 no 0.153 0 0
1 9 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 9 ASN QD 85 no 35.0 98.6 0.520 0.527 0.007 8 4 no 0.254 0 0
1 11 LYS QB 21 no 60.0 14.5 0.040 0.276 0.236 17 6 no 0.521 0 3
1 11 LYS QD 57 no 45.0 44.1 0.357 0.809 0.452 11 7 yes 1.710 1 4
1 11 LYS QE 90 no 100.0 0.0 0.000 0.001 0.001 7 3 no 0.066 0 0
1 11 LYS QG 74 yes 80.0 75.3 0.198 0.264 0.065 9 5 no 0.756 0 2
1 12 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 12 LEU QD 1 no 75.0 54.3 1.487 2.737 1.249 41 14 yes 1.852 13 28
1 15 SER QB 60 no 65.0 53.5 0.311 0.581 0.270 10 1 yes 1.418 4 13
1 18 PHE QB 51 no 85.0 99.9 0.295 0.295 0.000 11 1 no 0.049 0 0
1 20 LYS QB 17 no 100.0 100.0 0.000 0.000 0.000 18 7 no 0.070 0 0
1 20 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 20 LYS QG 54 no 5.0 100.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 21 GLN QB 34 no 100.0 0.0 0.000 0.014 0.014 15 4 no 0.208 0 0
1 21 GLN QE 91 no 45.0 38.5 0.059 0.154 0.095 7 4 yes 1.107 1 2
1 21 GLN QG 41 no 100.0 98.9 0.673 0.680 0.008 14 7 no 0.196 0 0
1 23 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.013 0 0
1 23 GLU QG 80 no 60.0 88.8 0.363 0.408 0.046 8 1 no 0.674 0 1
1 24 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 CYS QB 103 yes 100.0 99.7 0.515 0.516 0.002 5 0 no 0.097 0 0
1 28 ASN QB 110 yes 95.0 90.6 0.194 0.214 0.020 4 0 no 0.632 0 1
1 28 ASN QD 116 no 15.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 29 VAL QG 105 no 35.0 8.5 0.039 0.466 0.426 5 1 no 0.639 0 1
1 32 ILE QG 24 yes 95.0 59.4 1.515 2.549 1.034 16 2 yes 3.054 3 10
1 34 CYS QB 68 no 100.0 100.0 0.003 0.003 0.000 9 1 no 0.170 0 0
1 35 CYS QB 77 no 85.0 55.4 0.014 0.026 0.011 8 0 no 0.407 0 0
1 36 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 SER QB 89 no 75.0 48.7 0.052 0.107 0.055 7 3 no 0.498 0 0
1 38 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 38 PRO QD 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 PRO QG 109 no 100.0 100.0 0.008 0.008 0.000 4 0 no 0.366 0 0
1 40 GLU QB 59 yes 90.0 96.5 0.452 0.468 0.016 10 1 no 0.498 0 0
1 40 GLU QG 76 no 15.0 42.1 0.047 0.112 0.065 8 0 no 0.646 0 2
1 42 ASN QB 11 no 95.0 76.8 0.460 0.599 0.139 20 3 yes 1.120 1 3
1 42 ASN QD 72 no 100.0 99.7 2.872 2.879 0.008 9 2 no 0.155 0 0
1 43 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 43 ASN QD 87 yes 100.0 100.0 0.135 0.135 0.000 7 1 no 0.000 0 0
1 44 ASP QB 16 yes 100.0 70.0 3.370 4.814 1.444 18 5 no 0.875 0 1
1 46 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 46 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 47 LEU QB 32 no 95.0 93.8 0.940 1.002 0.062 16 7 no 0.213 0 0
1 47 LEU QD 28 no 15.0 0.7 0.000 0.043 0.043 16 6 no 0.383 0 0
1 48 SER QB 125 no 5.0 61.5 0.002 0.004 0.001 1 0 no 0.123 0 0
1 50 LEU QB 65 no 35.0 39.6 0.201 0.508 0.307 10 4 yes 1.542 4 6
1 50 LEU QD 53 no 75.0 95.0 0.084 0.089 0.004 11 4 no 0.602 0 2
1 51 LEU QB 48 no 55.0 57.0 0.070 0.122 0.053 12 3 no 0.603 0 2
1 51 LEU QD 9 no 80.0 64.7 7.083 10.940 3.857 21 8 yes 2.522 3 4
1 52 GLY QA 95 no 100.0 100.0 0.020 0.020 0.000 6 0 no 0.637 0 1
1 54 GLY QA 94 yes 90.0 97.4 0.107 0.110 0.003 6 0 no 0.158 0 0
1 55 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 55 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 56 LEU QB 27 yes 80.0 78.1 1.120 1.435 0.315 16 5 yes 1.857 3 3
1 56 LEU QD 52 no 70.0 66.3 0.188 0.283 0.096 11 4 yes 1.404 3 4
1 57 ASN QB 45 no 70.0 88.4 0.226 0.255 0.030 13 5 no 0.996 0 9
1 57 ASN QD 43 yes 90.0 94.4 1.727 1.829 0.102 13 4 yes 1.123 1 2
1 58 GLY QA 62 yes 90.0 99.0 0.499 0.504 0.005 10 2 no 0.001 0 0
1 59 LEU QB 22 no 80.0 25.8 0.025 0.096 0.071 17 7 yes 1.378 1 1
1 59 LEU QD 5 no 60.0 30.0 0.251 0.835 0.585 23 9 yes 1.911 4 16
1 60 SER QB 8 no 25.0 74.1 0.113 0.153 0.040 21 6 no 0.429 0 0
1 61 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 62 ASN QB 12 no 65.0 17.7 0.015 0.086 0.071 20 8 no 0.748 0 3
1 62 ASN QD 19 no 85.0 80.0 0.113 0.141 0.028 18 11 no 0.104 0 0
1 64 GLY QA 100 yes 100.0 100.0 0.268 0.268 0.000 6 2 no 0.000 0 0
1 65 SER QB 31 no 10.0 1.9 0.005 0.274 0.269 16 7 no 0.051 0 0
1 67 CYS QB 79 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 69 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 69 LYS QD 40 yes 90.0 81.0 0.480 0.593 0.113 14 7 yes 1.443 1 1
1 69 LYS QE 129 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 69 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 72 LEU QB 15 no 100.0 99.7 0.300 0.301 0.001 18 3 no 0.082 0 0
1 72 LEU QD 10 no 50.0 0.6 0.013 2.117 2.104 21 10 yes 2.028 12 33
1 73 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 74 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 GLN QB 26 yes 85.0 56.3 0.174 0.309 0.135 16 5 no 0.086 0 0
1 75 GLN QE 18 no 95.0 1.9 0.045 2.345 2.300 18 8 yes 2.086 12 15
1 75 GLN QG 13 no 70.0 75.3 0.323 0.428 0.106 20 12 yes 1.931 2 6
1 76 LEU QB 71 no 40.0 100.0 0.113 0.113 0.000 9 2 no 0.000 0 0
1 76 LEU QD 39 no 50.0 12.7 0.291 2.296 2.004 14 7 no 0.833 0 4
1 77 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 LEU QB 44 no 60.0 98.0 0.489 0.499 0.010 13 5 yes 1.293 5 8
1 78 LEU QD 7 no 40.0 6.0 0.044 0.730 0.686 21 5 yes 1.628 4 14
1 79 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 79 LEU QD 55 yes 100.0 98.9 0.714 0.722 0.008 11 5 no 0.085 0 0
1 81 LEU QB 73 yes 100.0 100.0 0.146 0.146 0.000 9 4 no 0.000 0 0
1 81 LEU QD 3 no 70.0 48.1 1.194 2.482 1.288 24 6 yes 2.481 7 9
1 82 VAL QG 4 no 80.0 85.3 6.704 7.862 1.158 23 6 yes 1.617 4 9
1 83 ASP QB 14 yes 100.0 97.1 3.476 3.579 0.103 19 6 no 0.953 0 2
1 84 HIS QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 86 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 87 GLU QB 58 yes 100.0 100.0 0.145 0.145 0.000 10 0 no 0.034 0 0
1 88 GLY QA 88 yes 100.0 99.9 1.142 1.143 0.001 7 3 no 0.096 0 0
1 89 PRO QB 99 no 20.0 100.0 0.116 0.116 0.000 6 2 no 0.000 0 0
1 89 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.038 0 0
1 90 VAL QG 2 no 100.0 99.8 35.009 35.089 0.080 31 4 yes 1.376 13 17
1 91 CYS QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.000 0 0
1 92 LYS QD 6 yes 75.0 19.7 0.445 2.259 1.814 22 13 yes 1.631 11 32
1 92 LYS QG 38 no 75.0 41.1 0.042 0.102 0.060 14 7 no 0.953 0 2
1 93 ASN QB 25 no 100.0 0.0 0.000 0.002 0.002 16 4 no 0.113 0 0
1 93 ASN QD 23 no 100.0 0.7 0.003 0.385 0.382 17 9 no 0.113 0 0
1 94 ILE QG 50 no 10.0 96.2 0.377 0.392 0.015 11 0 no 0.363 0 0
1 95 VAL QG 37 no 70.0 65.5 0.725 1.107 0.381 14 3 yes 1.242 2 8
1 97 CYS QB 63 no 70.0 48.1 0.277 0.575 0.298 10 3 yes 1.311 1 2
1 98 CYS QB 75 no 75.0 67.9 0.783 1.152 0.370 8 0 yes 1.552 4 7
1 99 PRO QB 78 no 85.0 69.1 0.272 0.393 0.121 8 1 yes 1.124 1 3
1 99 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 99 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 100 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 GLU QG 122 no 10.0 57.8 0.041 0.071 0.030 1 0 no 0.622 0 1
1 101 GLY QA 102 no 85.0 91.4 0.385 0.421 0.036 5 0 no 0.725 0 1
1 104 ASN QB 119 no 85.0 98.4 0.623 0.633 0.010 2 1 no 0.429 0 0
1 104 ASN QD 20 no 100.0 18.6 0.002 0.011 0.009 17 3 no 0.361 0 0
1 105 CYS QB 35 no 35.0 79.1 0.011 0.013 0.003 14 1 no 0.219 0 0
1 106 VAL QG 36 no 85.0 96.0 2.171 2.260 0.089 14 3 no 0.854 0 3
1 108 VAL QG 33 no 85.0 77.2 2.106 2.729 0.623 15 2 yes 2.074 4 5
1 109 ASP QB 70 no 100.0 60.1 0.019 0.031 0.013 9 2 no 0.357 0 0
1 110 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 ASN QD 61 no 55.0 81.4 0.326 0.400 0.074 10 2 no 0.839 0 2
1 116 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 118 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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