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 |
|
|
566524 |
2mc3   |
17324 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mc3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 119
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 11.8
_Stereo_assign_list.Deassign_count 38
_Stereo_assign_list.Deassign_percentage 31.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 58.002
_Stereo_assign_list.Total_e_high_states 219.452
_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 9 TYR QB 85 yes 100.0 21.0 0.545 2.601 2.056 6 2 yes 1.411 20 20
1 10 TRP QB 82 no 100.0 100.0 0.014 0.014 0.000 6 0 no 0.176 0 0
1 11 PRO QB 48 no 100.0 99.9 0.190 0.190 0.000 10 3 no 0.062 0 0
1 11 PRO QD 27 no 100.0 100.0 0.212 0.213 0.000 15 10 no 0.018 0 0
1 13 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 13 ARG QG 110 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.139 0 0
1 14 HIS QB 99 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 SER QB 91 no 30.0 95.5 0.068 0.071 0.003 5 1 no 0.026 0 0
1 18 ARG QB 67 yes 90.0 69.1 1.239 1.792 0.553 8 5 yes 1.522 2 16
1 18 ARG QD 68 no 75.0 37.1 0.178 0.479 0.301 8 6 no 0.402 0 0
1 18 ARG QG 53 no 30.0 2.3 0.036 1.565 1.529 10 6 yes 1.064 5 37
1 19 VAL QG 14 yes 100.0 92.4 4.028 4.358 0.330 20 6 yes 0.742 0 15
1 20 ILE QG 84 no 70.0 27.3 0.017 0.064 0.046 6 1 no 0.237 0 0
1 21 LEU QB 34 no 100.0 0.0 0.000 0.001 0.001 13 6 no 0.053 0 0
1 21 LEU QD 8 no 95.0 50.8 0.430 0.846 0.416 28 15 yes 0.705 0 20
1 22 LEU QB 26 no 100.0 12.0 0.095 0.791 0.696 15 8 no 0.373 0 0
1 22 LEU QD 3 no 100.0 90.9 8.762 9.640 0.877 32 14 yes 0.702 0 47
1 23 VAL QG 4 no 100.0 75.5 3.822 5.062 1.240 31 10 yes 0.982 0 40
1 24 LEU QB 37 no 95.0 84.4 0.619 0.733 0.114 12 4 no 0.596 0 6
1 24 LEU QD 16 no 55.0 76.3 0.836 1.096 0.260 19 6 yes 0.665 0 13
1 25 TYR QB 29 no 20.0 6.6 0.000 0.004 0.004 14 3 no 0.120 0 0
1 26 ARG QD 109 no 5.0 1.8 0.000 0.000 0.000 2 0 no 0.043 0 0
1 26 ARG QG 89 no 85.0 11.6 0.058 0.499 0.441 5 0 yes 1.284 1 19
1 27 GLU QB 96 yes 100.0 97.4 1.181 1.212 0.031 4 0 no 0.444 0 0
1 28 HIS QB 19 no 100.0 91.7 5.136 5.600 0.465 18 8 no 0.459 0 0
1 29 LEU QD 17 no 100.0 47.8 4.743 9.927 5.185 18 3 yes 2.170 20 42
1 30 ASN QB 22 no 100.0 50.5 2.058 4.076 2.018 16 8 yes 1.375 20 32
1 30 ASN QD 44 no 95.0 55.0 1.870 3.400 1.531 11 5 yes 1.325 19 25
1 31 PRO QB 75 yes 100.0 87.9 2.505 2.850 0.345 7 4 yes 0.765 0 15
1 31 PRO QD 35 no 100.0 33.0 1.079 3.266 2.187 13 8 yes 0.644 0 17
1 32 ASN QB 59 no 75.0 18.4 0.398 2.166 1.768 9 5 yes 1.652 16 17
1 32 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 34 HIS QB 83 yes 100.0 100.0 0.152 0.152 0.000 6 1 no 0.000 0 0
1 35 HIS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 37 LEU QB 52 yes 100.0 100.0 0.271 0.271 0.000 10 6 no 0.000 0 0
1 37 LEU QD 12 no 100.0 96.9 10.970 11.315 0.346 23 10 no 0.609 0 6
1 39 LYS QB 41 yes 100.0 65.0 0.377 0.579 0.203 11 4 no 0.527 0 1
1 39 LYS QD 87 no 15.0 19.5 0.026 0.132 0.106 6 4 no 0.440 0 0
1 40 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QG 81 no 50.0 52.4 0.081 0.155 0.074 6 0 no 0.567 0 5
1 41 GLU QB 31 no 100.0 50.3 0.751 1.495 0.744 13 4 yes 1.067 3 10
1 42 LEU QB 43 no 100.0 96.8 1.238 1.278 0.041 11 5 no 0.124 0 0
1 42 LEU QD 10 no 95.0 62.7 1.983 3.165 1.182 24 9 yes 0.675 0 15
1 43 LEU QB 51 yes 100.0 90.1 0.303 0.336 0.033 10 4 no 0.094 0 0
1 43 LEU QD 33 no 95.0 92.3 3.951 4.281 0.331 13 6 yes 1.510 1 3
1 44 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 44 GLN QG 72 no 60.0 93.1 0.176 0.189 0.013 7 1 no 0.509 0 1
1 45 ARG QD 58 no 100.0 66.0 0.030 0.046 0.016 9 5 no 0.339 0 0
1 45 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 46 CYS QB 56 no 55.0 60.8 0.111 0.183 0.072 9 3 no 0.641 0 2
1 48 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LYS QB 100 no 5.0 100.0 0.003 0.003 0.000 3 2 no 0.000 0 0
1 51 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 VAL QG 71 no 100.0 99.1 3.179 3.210 0.030 7 0 no 0.369 0 0
1 55 PRO QD 80 no 10.0 71.0 0.020 0.028 0.008 6 0 no 0.377 0 0
1 55 PRO QG 106 no 0.0 0.0 0.000 0.429 0.429 2 0 yes 1.120 1 17
1 57 SER QB 105 no 55.0 63.0 0.001 0.001 0.000 2 0 no 0.111 0 0
1 59 PRO QB 77 no 45.0 60.3 0.237 0.393 0.156 7 6 no 0.413 0 0
1 59 PRO QD 66 yes 80.0 25.6 0.100 0.392 0.292 8 4 no 0.562 0 5
1 60 PRO QB 118 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 60 PRO QD 74 no 100.0 75.9 0.001 0.002 0.000 7 3 no 0.185 0 0
1 61 TRP QB 88 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 62 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 PRO QG 114 no 95.0 91.2 0.152 0.166 0.015 1 0 no 0.541 0 1
1 64 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 LEU QD 15 no 90.0 78.6 4.661 5.930 1.269 20 9 yes 1.668 9 17
1 65 ARG QG 90 no 100.0 65.3 2.175 3.328 1.154 5 1 yes 1.013 2 9
1 67 LEU QB 24 no 100.0 85.4 2.607 3.053 0.447 15 4 yes 0.734 0 19
1 67 LEU QD 28 no 100.0 80.1 2.266 2.828 0.562 14 3 yes 0.778 0 21
1 68 LEU QB 47 no 100.0 87.5 0.512 0.585 0.073 10 3 no 0.424 0 0
1 68 LEU QD 11 no 100.0 97.9 3.928 4.011 0.083 24 10 no 0.400 0 0
1 70 ARG QB 40 no 100.0 100.0 0.470 0.470 0.000 11 2 no 0.000 0 0
1 70 ARG QG 70 no 50.0 97.8 0.069 0.071 0.002 7 0 no 0.083 0 0
1 71 ASN QB 65 no 60.0 21.3 0.141 0.661 0.520 8 4 yes 0.972 0 17
1 71 ASN QD 76 no 100.0 98.3 1.537 1.563 0.026 7 5 no 0.326 0 0
1 72 LEU QB 23 no 95.0 17.3 0.063 0.362 0.299 16 10 yes 0.621 0 14
1 72 LEU QD 2 yes 75.0 3.8 0.262 6.932 6.671 34 16 yes 2.557 20 24
1 73 VAL QG 7 no 100.0 92.2 8.843 9.593 0.749 28 9 yes 0.734 0 29
1 74 LEU QB 38 no 20.0 0.0 0.000 0.465 0.465 12 6 no 0.185 0 0
1 74 LEU QD 42 no 60.0 57.4 0.544 0.947 0.403 11 5 yes 1.304 9 15
1 75 ARG QB 18 no 85.0 64.1 5.614 8.764 3.150 18 6 yes 1.704 17 43
1 75 ARG QD 45 no 85.0 65.8 1.192 1.813 0.620 11 6 yes 1.343 3 20
1 77 HIS QB 21 no 95.0 63.5 0.875 1.378 0.503 16 2 yes 1.144 5 10
1 78 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 PRO QB 69 yes 100.0 53.8 0.177 0.329 0.152 7 0 no 0.535 0 1
1 81 ARG QB 20 no 30.0 99.7 0.004 0.004 0.000 17 6 no 0.010 0 0
1 81 ARG QD 86 no 100.0 99.9 4.212 4.216 0.004 6 4 no 0.000 0 0
1 82 TYR QB 25 yes 100.0 94.7 0.691 0.730 0.039 15 8 no 0.000 0 0
1 84 LEU QB 50 no 100.0 100.0 1.588 1.588 0.000 10 4 no 0.000 0 0
1 84 LEU QD 6 no 100.0 99.0 7.803 7.881 0.078 28 7 no 0.411 0 0
1 86 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 GLU QB 73 no 100.0 0.0 0.000 0.001 0.001 7 2 no 0.057 0 0
1 87 GLU QG 64 no 75.0 0.7 0.000 0.038 0.038 8 2 no 0.100 0 0
1 88 GLY QA 13 no 70.0 6.1 0.003 0.048 0.045 22 10 no 0.281 0 0
1 89 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 89 LEU QD 9 no 100.0 93.0 5.100 5.485 0.385 27 10 yes 0.588 0 20
1 90 GLU QG 60 no 0.0 0.0 0.000 0.046 0.046 8 0 no 0.287 0 0
1 91 LEU QB 30 no 75.0 66.0 0.223 0.338 0.115 14 8 no 0.562 0 5
1 91 LEU QD 5 no 100.0 99.8 3.447 3.456 0.008 31 16 no 0.403 0 0
1 93 GLN QB 63 no 80.0 99.9 0.007 0.007 0.000 8 2 no 0.000 0 0
1 93 GLN QE 112 yes 100.0 83.0 0.599 0.722 0.123 2 2 no 0.000 0 0
1 93 GLN QG 36 no 55.0 13.1 0.121 0.921 0.800 12 3 yes 1.041 2 6
1 94 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.023 0 0
1 94 LYS QG 39 no 85.0 78.1 0.090 0.115 0.025 11 0 no 0.235 0 0
1 95 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 95 LEU QD 1 no 100.0 93.1 6.828 7.336 0.508 39 21 no 0.629 0 19
1 97 GLU QG 54 no 100.0 97.2 3.297 3.391 0.094 9 0 no 0.344 0 0
1 99 GLU QB 62 no 95.0 100.0 0.028 0.028 0.000 8 2 no 0.054 0 0
1 99 GLU QG 32 no 100.0 52.3 3.257 6.229 2.972 13 5 yes 1.745 20 21
1 100 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QD 111 no 100.0 78.1 10.337 13.239 2.902 2 1 yes 1.365 20 20
1 103 LEU QD 61 no 100.0 71.3 11.003 15.429 4.426 8 2 yes 2.189 20 20
1 104 LEU QD 94 no 65.0 63.7 2.619 4.111 1.491 4 0 yes 1.597 15 18
1 105 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 VAL QG 78 no 100.0 19.3 0.000 0.001 0.001 6 0 no 0.120 0 0
1 108 ILE QG 93 no 45.0 8.0 0.023 0.283 0.260 4 0 yes 1.011 1 7
stop_
save_
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