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 |
|
|
409566 |
1zkh   |
6631 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1zkh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_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 20
_Stereo_assign_list.Total_e_low_states 0.903
_Stereo_assign_list.Total_e_high_states 361.870
_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 PRO QB 60 no 100.0 99.9 2.049 2.050 0.001 13 3 no 0.058 0 0
1 1 PRO QD 118 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.097 0 0
1 1 PRO QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 2 VAL QG 5 no 100.0 99.9 11.176 11.188 0.012 32 1 no 0.100 0 0
1 4 ILE QG 21 no 100.0 99.6 2.836 2.848 0.012 22 4 no 0.169 0 0
1 5 LYS QB 44 no 100.0 99.6 1.407 1.414 0.006 16 2 no 0.157 0 0
1 5 LYS QD 102 no 95.0 99.9 1.651 1.653 0.002 5 2 no 0.123 0 0
1 5 LYS QG 16 no 100.0 100.0 4.671 4.673 0.002 23 4 no 0.082 0 0
1 6 VAL QG 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 7 GLN QB 49 no 100.0 99.3 2.179 2.195 0.016 15 3 no 0.121 0 0
1 7 GLN QE 7 no 100.0 99.4 7.918 7.968 0.049 29 10 no 0.165 0 0
1 8 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.006 0 0
1 9 PRO QB 85 no 100.0 99.9 3.397 3.400 0.002 9 2 no 0.100 0 0
1 9 PRO QD 6 no 100.0 100.0 7.279 7.282 0.003 30 10 no 0.112 0 0
1 9 PRO QG 46 no 100.0 100.0 5.753 5.754 0.000 16 4 no 0.037 0 0
1 10 ASN QB 56 no 100.0 98.6 0.463 0.469 0.006 14 10 no 0.109 0 0
1 10 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.042 0 0
1 11 MET QB 64 no 100.0 99.0 3.260 3.292 0.032 12 4 no 0.245 0 0
1 11 MET QG 95 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.197 0 0
1 12 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLN QE 99 no 100.0 0.0 0.000 0.014 0.014 6 4 no 0.277 0 0
1 12 GLN QG 69 no 100.0 99.8 3.189 3.196 0.007 11 4 no 0.127 0 0
1 14 LYS QB 84 no 100.0 100.0 1.769 1.769 0.000 9 2 no 0.000 0 0
1 14 LYS QD 101 no 100.0 100.0 1.349 1.349 0.000 5 2 no 0.049 0 0
1 14 LYS QG 58 no 100.0 99.9 3.501 3.506 0.005 13 1 no 0.134 0 0
1 16 GLU QB 100 no 100.0 100.0 0.654 0.654 0.000 5 1 no 0.000 0 0
1 16 GLU QG 74 no 100.0 100.0 0.875 0.875 0.000 10 1 no 0.038 0 0
1 17 TRP QB 73 no 100.0 100.0 3.323 3.323 0.000 10 1 no 0.039 0 0
1 18 LYS QB 68 no 100.0 99.9 6.453 6.457 0.004 11 3 no 0.104 0 0
1 18 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QG 34 no 100.0 100.0 3.408 3.409 0.000 18 4 no 0.032 0 0
1 19 LEU QB 45 no 100.0 100.0 1.450 1.450 0.000 16 4 no 0.031 0 0
1 19 LEU QD 10 no 100.0 99.8 19.122 19.162 0.039 28 13 no 0.245 0 0
1 20 ASN QB 61 no 100.0 100.0 2.882 2.883 0.000 13 6 no 0.033 0 0
1 20 ASN QD 13 no 100.0 99.6 9.144 9.183 0.039 26 11 no 0.219 0 0
1 21 GLY QA 9 no 100.0 99.9 3.600 3.605 0.005 28 13 no 0.109 0 0
1 22 GLN QB 119 no 100.0 100.0 0.554 0.554 0.000 2 1 no 0.000 0 0
1 22 GLN QE 2 no 100.0 99.6 7.650 7.684 0.034 36 16 no 0.218 0 0
1 22 GLN QG 53 no 100.0 100.0 3.406 3.407 0.001 14 5 no 0.048 0 0
1 23 VAL QG 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 LEU QB 33 no 100.0 99.7 1.436 1.440 0.004 18 4 no 0.125 0 0
1 24 LEU QD 81 no 100.0 100.0 8.246 8.247 0.000 10 6 no 0.048 0 0
1 25 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 26 PHE QB 24 no 100.0 99.5 1.488 1.495 0.007 21 7 no 0.112 0 0
1 28 LEU QB 96 no 100.0 100.0 2.268 2.268 0.000 6 2 no 0.034 0 0
1 28 LEU QD 23 no 100.0 99.9 1.937 1.939 0.002 22 9 no 0.109 0 0
1 29 PRO QB 70 no 100.0 100.0 3.781 3.782 0.001 10 0 no 0.057 0 0
1 29 PRO QD 29 no 100.0 99.9 6.527 6.532 0.006 19 7 no 0.089 0 0
1 29 PRO QG 106 no 100.0 100.0 1.845 1.845 0.000 4 0 no 0.000 0 0
1 30 LEU QB 28 no 100.0 99.9 3.091 3.094 0.003 19 6 no 0.078 0 0
1 30 LEU QD 4 no 100.0 100.0 9.968 9.970 0.001 33 7 no 0.064 0 0
1 32 ASP QB 80 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.077 0 0
1 33 GLN QB 15 no 100.0 99.8 4.579 4.586 0.007 24 5 no 0.093 0 0
1 33 GLN QE 79 no 100.0 99.7 2.361 2.367 0.006 10 4 no 0.093 0 0
1 33 GLN QG 17 no 100.0 99.9 5.082 5.086 0.004 23 5 no 0.084 0 0
1 34 VAL QG 8 no 95.0 0.0 0.000 0.008 0.008 28 2 no 0.165 0 0
1 36 VAL QG 54 no 100.0 0.0 0.000 0.052 0.052 14 6 no 0.239 0 0
1 37 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QB 22 no 100.0 99.9 5.490 5.498 0.008 22 5 no 0.129 0 0
1 38 LYS QE 72 no 100.0 99.8 3.593 3.601 0.008 10 1 no 0.129 0 0
1 39 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.040 0 0
1 40 LYS QB 63 no 100.0 99.1 3.469 3.500 0.032 12 0 no 0.207 0 0
1 41 ILE QG 83 no 100.0 100.0 1.291 1.291 0.000 9 0 no 0.000 0 0
1 42 HIS QB 12 no 100.0 99.9 6.179 6.184 0.005 26 6 no 0.098 0 0
1 43 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLY QA 62 no 100.0 99.9 7.577 7.582 0.005 12 0 no 0.087 0 0
1 47 MET QB 36 no 100.0 99.7 5.179 5.195 0.016 18 5 no 0.155 0 0
1 47 MET QG 50 no 100.0 99.9 4.343 4.347 0.005 15 5 no 0.091 0 0
1 48 PRO QB 65 no 100.0 100.0 7.133 7.134 0.001 12 5 no 0.068 0 0
1 48 PRO QD 39 no 100.0 99.9 8.284 8.288 0.004 18 13 no 0.091 0 0
1 48 PRO QG 82 no 100.0 100.0 4.649 4.649 0.000 10 7 no 0.000 0 0
1 50 GLY QA 90 no 100.0 99.8 3.411 3.419 0.007 8 5 no 0.112 0 0
1 51 LYS QB 59 no 100.0 100.0 5.307 5.308 0.001 13 3 no 0.073 0 0
1 51 LYS QD 48 no 100.0 99.7 4.376 4.390 0.013 16 10 no 0.131 0 0
1 51 LYS QE 20 no 100.0 98.9 2.849 2.881 0.032 23 10 no 0.260 0 0
1 51 LYS QG 110 no 100.0 100.0 0.447 0.447 0.000 4 3 no 0.035 0 0
1 52 GLN QB 88 no 100.0 98.2 1.102 1.122 0.021 8 3 no 0.260 0 0
1 52 GLN QE 1 no 100.0 99.5 8.136 8.180 0.044 43 12 no 0.200 0 0
1 52 GLN QG 76 no 100.0 99.1 0.445 0.450 0.004 10 3 no 0.103 0 0
1 53 LYS QB 40 no 100.0 99.9 4.266 4.271 0.005 17 2 no 0.159 0 0
1 53 LYS QE 91 no 100.0 0.0 0.000 0.007 0.007 8 6 no 0.141 0 0
1 53 LYS QG 97 no 100.0 100.0 2.075 2.075 0.001 6 4 no 0.067 0 0
1 54 LEU QB 32 no 100.0 99.4 3.059 3.076 0.018 18 4 no 0.141 0 0
1 54 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.013 0 0
1 55 GLN QB 35 no 100.0 99.4 3.459 3.481 0.022 18 5 no 0.200 0 0
1 55 GLN QE 38 no 100.0 99.9 6.557 6.560 0.004 18 10 no 0.091 0 0
1 55 GLN QG 25 no 100.0 100.0 3.863 3.863 0.000 20 3 no 0.026 0 0
1 56 TYR QB 3 no 100.0 99.3 9.691 9.756 0.065 33 3 no 0.210 0 0
1 57 GLU QB 75 no 100.0 99.9 6.229 6.234 0.006 10 3 no 0.101 0 0
1 57 GLU QG 51 no 100.0 99.4 3.236 3.257 0.021 14 1 no 0.169 0 0
1 58 GLY QA 47 no 100.0 100.0 1.510 1.511 0.001 16 8 no 0.058 0 0
1 59 ILE QG 43 no 100.0 99.9 7.168 7.174 0.006 16 2 no 0.091 0 0
1 60 PHE QB 71 no 100.0 100.0 2.845 2.846 0.000 10 1 no 0.050 0 0
1 61 ILE QG 93 no 100.0 99.5 4.296 4.316 0.020 7 0 no 0.182 0 0
1 62 LYS QB 105 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.102 0 0
1 62 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 62 LYS QG 104 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.216 0 0
1 63 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 64 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASN QB 52 no 100.0 100.0 2.618 2.619 0.000 14 3 no 0.047 0 0
1 65 ASN QD 30 no 100.0 99.3 1.260 1.269 0.009 18 2 no 0.137 0 0
1 66 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QB 19 no 100.0 99.9 5.373 5.378 0.006 23 9 no 0.126 0 0
1 67 LEU QD 27 no 90.0 0.0 0.000 0.008 0.008 20 10 no 0.093 0 0
1 69 TYR QB 86 no 100.0 100.0 0.578 0.578 0.000 8 1 no 0.005 0 0
1 70 TYR QB 42 no 100.0 100.0 2.440 2.441 0.000 16 2 no 0.052 0 0
1 71 ASN QB 94 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 71 ASN QD 92 no 100.0 100.0 0.298 0.298 0.000 7 0 no 0.029 0 0
1 72 MET QB 67 no 100.0 100.0 5.194 5.194 0.000 11 1 no 0.009 0 0
1 72 MET QG 11 no 100.0 100.0 6.861 6.862 0.001 26 6 no 0.046 0 0
1 74 ASN QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 75 GLY QA 57 no 100.0 99.8 1.733 1.736 0.003 13 0 no 0.074 0 0
1 77 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0
1 78 ILE QG 14 no 100.0 99.5 6.321 6.351 0.030 24 2 no 0.210 0 0
1 79 HIS QB 77 no 100.0 100.0 3.788 3.789 0.001 10 4 no 0.065 0 0
1 80 LEU QB 18 no 100.0 99.6 1.982 1.989 0.007 23 7 no 0.091 0 0
1 80 LEU QD 37 no 100.0 0.0 0.000 0.016 0.016 18 8 no 0.143 0 0
1 82 LEU QB 41 no 100.0 99.9 2.031 2.032 0.002 17 4 no 0.177 0 0
1 82 LEU QD 31 no 0.0 0.0 0.000 0.019 0.019 18 4 no 0.203 0 0
1 83 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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