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 |
|
|
647379 |
6y1h   |
34490 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6y1h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.9
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 19.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 23.826
_Stereo_assign_list.Total_e_high_states 163.913
_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 2 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LYS QB 109 no 70.0 99.1 0.157 0.159 0.002 1 0 no 0.103 0 0
1 4 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 4 LYS QE 116 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 4 LYS QG 93 no 80.0 60.1 0.000 0.001 0.000 2 0 no 0.089 0 0
1 5 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLN QE 82 no 40.0 99.9 0.295 0.295 0.000 3 2 no 0.044 0 0
1 5 GLN QG 70 no 10.0 100.0 0.001 0.001 0.000 4 2 no 0.000 0 0
1 6 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 LYS QE 114 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 LYS QG 91 no 70.0 31.7 0.001 0.003 0.002 2 0 no 0.169 0 0
1 7 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 10 ASN QD 96 no 20.0 94.2 0.030 0.032 0.002 2 1 no 0.084 0 0
1 11 ASP QB 74 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.018 0 0
1 12 LYS QB 49 no 70.0 96.6 0.767 0.794 0.027 5 0 no 0.279 0 0
1 13 GLY QA 41 no 70.0 69.0 0.234 0.340 0.105 6 2 no 0.468 0 0
1 14 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QG 88 no 70.0 99.6 0.997 1.001 0.004 2 0 no 0.147 0 0
1 17 VAL QG 5 no 100.0 96.1 6.596 6.867 0.271 15 4 no 0.468 0 0
1 18 VAL QG 7 no 100.0 99.0 2.903 2.932 0.029 14 3 no 0.181 0 0
1 19 LYS QB 73 no 80.0 100.0 0.816 0.816 0.000 3 0 no 0.009 0 0
1 19 LYS QD 87 no 100.0 83.3 3.674 4.412 0.738 2 0 yes 1.199 1 9
1 19 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 VAL QG 6 no 100.0 95.7 5.300 5.539 0.239 14 1 yes 1.062 1 2
1 21 VAL QG 1 no 50.0 95.2 0.481 0.506 0.024 29 11 no 0.296 0 0
1 22 GLU QB 80 no 30.0 100.0 0.030 0.030 0.000 3 1 no 0.000 0 0
1 22 GLU QG 71 no 100.0 77.8 0.814 1.047 0.233 4 3 no 0.431 0 0
1 23 SER QB 69 no 100.0 100.0 0.699 0.699 0.000 4 2 no 0.058 0 0
1 24 GLN QB 79 no 80.0 99.7 0.246 0.246 0.001 3 1 no 0.060 0 0
1 24 GLN QE 107 no 100.0 93.1 1.203 1.292 0.089 1 0 no 0.514 0 1
1 24 GLN QG 59 no 90.0 6.4 0.001 0.012 0.011 4 0 no 0.287 0 0
1 26 GLU QB 48 no 80.0 17.1 0.008 0.048 0.039 5 0 no 0.364 0 0
1 26 GLU QG 30 no 100.0 95.7 2.486 2.597 0.112 8 4 no 0.441 0 0
1 27 LEU QB 23 no 100.0 69.4 7.371 10.626 3.255 9 6 yes 1.273 1 17
1 27 LEU QD 52 no 60.0 68.1 0.025 0.036 0.011 5 1 no 0.239 0 0
1 28 TYR QB 13 no 30.0 2.7 0.069 2.548 2.479 11 6 yes 1.717 10 10
1 28 TYR QD 78 no 60.0 99.6 1.225 1.229 0.004 3 1 no 0.146 0 0
1 29 SER QB 101 no 100.0 98.0 2.974 3.034 0.060 2 2 no 0.441 0 0
1 30 LEU QB 22 no 100.0 83.0 0.057 0.069 0.012 9 5 no 0.314 0 0
1 30 LEU QD 34 no 30.0 100.0 0.006 0.006 0.000 7 2 no 0.000 0 0
1 31 GLU QB 47 no 100.0 94.5 1.072 1.135 0.063 5 0 no 0.335 0 0
1 31 GLU QG 81 no 100.0 98.3 1.691 1.720 0.029 3 2 no 0.204 0 0
1 32 LYS QB 33 no 90.0 24.1 0.082 0.341 0.259 7 2 yes 0.897 0 5
1 32 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 32 LYS QE 99 no 90.0 97.2 1.397 1.437 0.040 2 2 no 0.223 0 0
1 32 LYS QG 68 no 100.0 68.2 0.814 1.193 0.379 4 2 yes 0.819 0 6
1 33 ASN QB 11 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 33 ASN QD 44 no 70.0 99.5 1.411 1.418 0.007 6 5 no 0.204 0 0
1 34 GLU QB 86 no 70.0 99.6 0.092 0.092 0.000 2 0 no 0.059 0 0
1 34 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 ASP QB 32 no 70.0 81.0 1.312 1.619 0.307 7 0 yes 1.718 1 1
1 37 SER QB 39 no 50.0 61.8 0.216 0.349 0.133 6 1 no 0.961 0 1
1 38 LEU QB 19 no 10.0 0.6 0.000 0.000 0.000 9 4 no 0.029 0 0
1 38 LEU QD 2 no 100.0 95.9 3.293 3.433 0.140 28 14 no 0.588 0 2
1 39 ARG QB 38 no 90.0 56.3 0.930 1.652 0.722 6 0 yes 2.276 1 3
1 39 ARG QD 43 no 100.0 97.1 1.837 1.893 0.055 6 5 no 0.326 0 0
1 39 ARG QG 21 no 90.0 83.3 3.510 4.212 0.702 9 5 yes 1.472 3 5
1 40 LYS QB 27 no 100.0 73.1 4.629 6.334 1.705 8 2 yes 1.143 3 20
1 40 LYS QD 51 no 100.0 88.9 1.588 1.787 0.199 5 1 no 0.850 0 1
1 40 LYS QE 113 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 40 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 41 LEU QD 3 no 100.0 91.8 5.931 6.457 0.526 25 13 yes 1.449 2 2
1 42 GLN QB 12 no 70.0 10.7 0.128 1.200 1.072 11 6 yes 2.113 3 3
1 42 GLN QE 26 yes 100.0 99.8 0.243 0.243 0.001 8 2 no 0.074 0 0
1 42 GLN QG 25 no 80.0 78.0 1.221 1.565 0.344 8 2 no 0.782 0 2
1 44 ASP QB 31 no 70.0 98.7 0.698 0.707 0.010 7 0 no 0.304 0 0
1 45 GLY QA 58 no 100.0 99.6 0.082 0.082 0.000 4 0 no 0.387 0 0
1 46 ARG QB 40 no 30.0 87.3 0.208 0.238 0.030 6 2 no 0.131 0 0
1 46 ARG QD 20 no 100.0 90.0 3.101 3.446 0.345 9 5 no 0.924 0 4
1 46 ARG QG 28 no 100.0 100.0 0.002 0.002 0.000 8 3 no 0.121 0 0
1 47 ILE QG 9 no 100.0 81.1 3.019 3.722 0.703 12 3 no 0.970 0 7
1 49 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 50 GLU QB 56 no 100.0 98.9 1.580 1.598 0.017 4 0 no 0.263 0 0
1 51 GLN QB 37 no 80.0 93.2 0.180 0.193 0.013 6 0 no 0.211 0 0
1 51 GLN QE 77 no 10.0 100.0 0.009 0.009 0.000 3 1 no 0.000 0 0
1 51 GLN QG 62 no 100.0 91.8 1.511 1.645 0.135 4 1 no 0.578 0 1
1 53 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 53 LYS QG 55 no 100.0 80.7 2.582 3.199 0.617 4 0 yes 1.174 4 5
1 55 TYR QB 8 no 100.0 90.8 4.548 5.007 0.459 12 2 yes 0.900 0 7
1 55 TYR QD 18 no 100.0 100.0 12.510 12.510 0.000 9 2 no 0.026 0 0
1 55 TYR QE 104 no 100.0 100.0 4.245 4.247 0.002 1 0 no 0.139 0 0
1 56 LYS QB 45 no 40.0 47.9 0.065 0.136 0.071 5 0 no 0.405 0 0
1 56 LYS QG 98 no 100.0 95.1 2.376 2.499 0.123 2 2 no 0.428 0 0
1 57 GLU QB 10 no 100.0 77.1 1.287 1.670 0.383 11 1 yes 1.297 1 1
1 57 GLU QG 85 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.094 0 0
1 58 TYR QB 50 no 80.0 80.4 0.379 0.471 0.092 5 1 no 0.394 0 0
1 58 TYR QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 HIS QB 103 no 100.0 100.0 0.782 0.782 0.000 1 0 no 0.036 0 0
1 60 ASP QB 14 no 90.0 81.3 2.028 2.494 0.466 10 1 yes 1.517 2 2
1 61 LYS QB 54 no 100.0 69.4 1.154 1.662 0.508 4 0 yes 1.596 1 5
1 61 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 61 LYS QE 111 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 61 LYS QG 35 no 100.0 76.0 2.731 3.592 0.861 7 3 yes 1.180 2 5
1 62 ASN QB 67 no 40.0 59.1 0.499 0.843 0.345 4 2 no 0.732 0 1
1 62 ASN QD 61 no 50.0 18.8 0.002 0.010 0.008 4 1 no 0.217 0 0
1 63 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 ASN QB 66 no 10.0 100.0 0.001 0.001 0.000 4 2 no 0.000 0 0
1 66 ASN QD 29 no 100.0 99.4 2.007 2.019 0.012 8 4 no 0.256 0 0
1 67 ARG QB 65 no 90.0 88.1 2.175 2.470 0.295 4 2 no 0.797 0 4
1 67 ARG QD 76 no 100.0 88.3 2.069 2.342 0.273 3 1 yes 1.004 1 2
1 67 ARG QG 16 no 100.0 77.7 0.554 0.713 0.159 10 6 no 0.820 0 2
1 68 LYS QB 64 no 50.0 60.8 0.100 0.164 0.064 4 2 no 0.541 0 1
1 68 LYS QD 53 no 100.0 92.8 1.181 1.273 0.092 5 3 no 0.393 0 0
1 68 LYS QE 110 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 68 LYS QG 17 no 90.0 72.6 4.142 5.703 1.561 9 2 yes 1.574 4 14
1 69 VAL QG 4 no 100.0 97.2 5.262 5.412 0.150 23 8 no 0.820 0 2
1 70 ASN QB 15 no 90.0 78.6 4.474 5.689 1.215 10 2 yes 2.293 4 7
1 70 ASN QD 42 no 40.0 43.4 0.249 0.573 0.325 6 3 yes 1.222 1 2
1 71 ASP QB 24 no 100.0 96.0 1.431 1.492 0.060 8 1 no 0.444 0 0
stop_
save_
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