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 |
|
|
591074 |
2n2j   |
19390 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n2j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 3.438
_Stereo_assign_list.Total_e_high_states 439.489
_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 4 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 MET QB 106 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.193 0 0
1 5 MET QG 77 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.125 0 0
1 6 PRO QB 65 no 70.0 93.8 2.061 2.198 0.136 12 0 no 0.672 0 3
1 8 PHE QB 14 no 100.0 99.5 2.435 2.447 0.012 29 14 no 0.114 0 0
1 9 TYR QB 76 no 100.0 100.0 0.939 0.939 0.000 8 0 no 0.000 0 0
1 10 LEU QD 30 no 100.0 100.0 16.194 16.198 0.005 21 5 no 0.080 0 0
1 12 LEU QB 32 no 100.0 99.9 3.087 3.091 0.004 21 7 no 0.082 0 0
1 12 LEU QD 4 no 100.0 100.0 21.431 21.432 0.001 38 14 no 0.064 0 0
1 13 HIS QB 91 no 10.0 100.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 14 GLY QA 47 no 100.0 100.0 0.458 0.458 0.000 16 5 no 0.020 0 0
1 15 GLY QA 89 no 100.0 99.4 1.036 1.042 0.006 7 1 no 0.109 0 0
1 16 GLN QB 100 no 90.0 100.0 0.064 0.064 0.000 5 1 no 0.000 0 0
1 16 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 19 HIS QB 12 no 100.0 99.4 3.210 3.229 0.019 29 6 no 0.119 0 0
1 20 LEU QB 6 no 100.0 99.9 5.145 5.149 0.004 33 13 no 0.095 0 0
1 20 LEU QD 8 no 100.0 99.9 24.108 24.136 0.028 33 15 no 0.176 0 0
1 21 ILE QG 43 no 100.0 100.0 2.424 2.424 0.000 16 2 no 0.000 0 0
1 22 VAL QG 1 no 100.0 100.0 28.364 28.374 0.009 42 18 no 0.108 0 0
1 23 ASP QB 82 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.108 0 0
1 25 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QB 63 no 100.0 99.9 1.553 1.554 0.001 13 5 no 0.082 0 0
1 27 LEU QD 55 no 100.0 99.9 7.749 7.754 0.005 15 7 no 0.081 0 0
1 28 GLY QA 87 no 100.0 100.0 3.447 3.447 0.000 7 0 no 0.044 0 0
1 29 ASN QB 98 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.135 0 0
1 29 ASN QD 81 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.214 0 0
1 30 PRO QB 28 no 100.0 100.0 1.254 1.254 0.000 21 4 no 0.033 0 0
1 30 PRO QD 59 no 100.0 99.4 0.657 0.660 0.004 14 6 no 0.135 0 0
1 30 PRO QG 61 no 100.0 99.2 1.046 1.054 0.008 13 2 no 0.205 0 0
1 31 SER QB 38 no 100.0 96.6 0.711 0.736 0.025 18 0 no 0.329 0 0
1 32 LEU QB 40 no 100.0 100.0 2.719 2.720 0.001 18 6 no 0.045 0 0
1 32 LEU QD 9 no 100.0 100.0 15.205 15.209 0.004 30 9 no 0.087 0 0
1 33 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 34 VAL QG 71 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.073 0 0
1 35 ILE QG 24 no 100.0 99.7 3.054 3.062 0.008 23 7 no 0.109 0 0
1 36 PRO QB 49 no 100.0 100.0 4.293 4.293 0.000 15 2 no 0.000 0 0
1 36 PRO QD 51 no 100.0 99.9 2.479 2.481 0.001 15 3 no 0.065 0 0
1 38 ASN QB 97 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.080 0 0
1 39 PRO QD 73 no 100.0 99.9 1.218 1.218 0.001 9 6 no 0.065 0 0
1 39 PRO QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLN QB 110 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.106 0 0
1 44 LEU QD 57 no 100.0 99.9 5.050 5.055 0.005 14 4 no 0.115 0 0
1 45 SER QB 108 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.174 0 0
1 48 PRO QB 102 no 100.0 100.0 3.818 3.818 0.000 5 2 no 0.012 0 0
1 48 PRO QD 86 no 100.0 100.0 0.821 0.821 0.000 7 0 no 0.024 0 0
1 49 LEU QB 53 no 100.0 99.9 3.150 3.153 0.002 15 4 no 0.056 0 0
1 49 LEU QD 26 no 100.0 99.3 3.041 3.064 0.022 22 6 no 0.207 0 0
1 50 ILE QG 36 no 100.0 99.2 3.388 3.416 0.029 19 10 no 0.495 0 0
1 51 PRO QB 67 no 100.0 92.9 2.182 2.348 0.166 12 1 no 0.913 0 2
1 51 PRO QD 70 no 90.0 92.8 2.790 3.007 0.216 12 4 no 1.000 0 2
1 51 PRO QG 45 no 100.0 96.3 4.633 4.813 0.180 16 3 no 0.771 0 4
1 52 LEU QB 22 no 100.0 99.8 9.526 9.542 0.015 23 5 no 0.169 0 0
1 52 LEU QD 41 no 100.0 100.0 20.951 20.956 0.004 17 5 no 0.120 0 0
1 54 ILE QG 16 no 100.0 100.0 4.683 4.683 0.000 25 7 no 0.025 0 0
1 55 PHE QB 20 no 100.0 99.8 7.014 7.029 0.016 23 2 no 0.197 0 0
1 56 VAL QG 18 no 100.0 0.0 0.000 0.086 0.086 24 16 no 0.320 0 0
1 57 GLY QA 34 no 80.0 64.7 1.176 1.817 0.641 19 9 no 0.994 0 9
1 59 ASN QB 114 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.270 0 0
2 4 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 MET QB 104 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.193 0 0
2 5 MET QG 75 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.130 0 0
2 6 PRO QB 64 no 70.0 93.8 2.068 2.204 0.136 12 0 no 0.669 0 3
2 8 PHE QB 13 no 100.0 99.5 2.441 2.454 0.013 29 14 no 0.115 0 0
2 9 TYR QB 74 no 100.0 100.0 0.937 0.937 0.000 8 0 no 0.000 0 0
2 10 LEU QD 29 no 100.0 100.0 16.181 16.186 0.004 21 5 no 0.080 0 0
2 12 LEU QB 31 no 100.0 99.9 3.076 3.080 0.004 21 7 no 0.077 0 0
2 12 LEU QD 3 no 100.0 100.0 21.459 21.460 0.001 38 14 no 0.069 0 0
2 13 HIS QB 90 no 10.0 100.0 0.000 0.000 0.000 7 5 no 0.000 0 0
2 14 GLY QA 46 no 100.0 99.9 0.460 0.461 0.000 16 5 no 0.031 0 0
2 15 GLY QA 88 no 100.0 99.4 1.032 1.038 0.006 7 1 no 0.096 0 0
2 16 GLN QB 99 no 90.0 100.0 0.065 0.065 0.000 5 1 no 0.000 0 0
2 16 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
2 19 HIS QB 11 no 100.0 99.4 3.216 3.236 0.020 29 6 no 0.120 0 0
2 20 LEU QB 5 no 100.0 99.9 5.116 5.121 0.005 33 13 no 0.121 0 0
2 20 LEU QD 7 no 100.0 99.9 24.046 24.072 0.026 33 15 no 0.166 0 0
2 21 ILE QG 42 no 100.0 100.0 2.424 2.424 0.000 16 2 no 0.000 0 0
2 22 VAL QG 2 no 100.0 100.0 28.375 28.385 0.009 41 19 no 0.109 0 0
2 23 ASP QB 79 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.109 0 0
2 25 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 27 LEU QB 62 no 100.0 99.9 1.554 1.555 0.001 13 5 no 0.076 0 0
2 27 LEU QD 54 no 100.0 99.9 7.733 7.738 0.005 15 7 no 0.080 0 0
2 28 GLY QA 85 no 100.0 100.0 3.459 3.459 0.000 7 0 no 0.045 0 0
2 29 ASN QB 96 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.134 0 0
2 29 ASN QD 78 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.212 0 0
2 30 PRO QB 27 no 100.0 100.0 1.253 1.253 0.000 21 4 no 0.037 0 0
2 30 PRO QD 58 no 100.0 99.4 0.657 0.661 0.004 14 6 no 0.134 0 0
2 30 PRO QG 60 no 100.0 99.3 1.027 1.035 0.008 13 2 no 0.205 0 0
2 31 SER QB 37 no 100.0 96.6 0.708 0.733 0.025 18 0 no 0.326 0 0
2 32 LEU QB 39 no 100.0 100.0 2.717 2.718 0.001 18 6 no 0.045 0 0
2 32 LEU QD 10 no 100.0 100.0 15.228 15.232 0.004 30 11 no 0.082 0 0
2 33 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
2 34 VAL QG 69 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.072 0 0
2 35 ILE QG 23 no 100.0 99.7 3.052 3.061 0.008 23 7 no 0.112 0 0
2 36 PRO QB 48 no 100.0 100.0 4.282 4.282 0.000 15 2 no 0.000 0 0
2 36 PRO QD 50 no 100.0 99.9 2.482 2.483 0.001 15 3 no 0.055 0 0
2 38 ASN QB 95 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.084 0 0
2 39 PRO QD 72 no 100.0 99.9 1.214 1.215 0.001 9 6 no 0.061 0 0
2 39 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 43 GLN QB 109 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.114 0 0
2 44 LEU QD 56 no 100.0 99.9 5.032 5.037 0.005 14 4 no 0.116 0 0
2 45 SER QB 107 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.177 0 0
2 48 PRO QB 101 no 100.0 100.0 3.804 3.804 0.000 5 2 no 0.011 0 0
2 48 PRO QD 84 no 100.0 100.0 0.824 0.824 0.000 7 0 no 0.025 0 0
2 49 LEU QB 52 no 100.0 99.9 3.144 3.146 0.002 15 4 no 0.059 0 0
2 49 LEU QD 25 no 100.0 99.3 3.038 3.060 0.022 22 6 no 0.205 0 0
2 50 ILE QG 35 no 100.0 99.2 3.369 3.397 0.028 19 10 no 0.486 0 0
2 51 PRO QB 66 no 100.0 93.1 2.171 2.332 0.160 12 1 no 0.909 0 2
2 51 PRO QD 68 no 90.0 92.8 2.800 3.017 0.217 12 4 no 0.994 0 2
2 51 PRO QG 44 no 100.0 96.4 4.627 4.801 0.173 16 3 no 0.764 0 3
2 52 LEU QB 21 no 100.0 99.8 9.544 9.559 0.016 23 5 no 0.179 0 0
2 52 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 54 ILE QG 15 no 100.0 100.0 4.696 4.696 0.000 25 7 no 0.022 0 0
2 55 PHE QB 19 no 100.0 99.8 7.024 7.039 0.015 23 2 no 0.195 0 0
2 56 VAL QG 17 no 100.0 0.0 0.000 0.086 0.086 24 16 no 0.317 0 0
2 57 GLY QA 33 no 80.0 64.0 1.154 1.801 0.648 19 9 no 1.000 0 10
2 59 ASN QB 111 no 0.0 0.0 0.000 0.018 0.018 2 0 no 0.275 0 0
stop_
save_
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