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 |
|
|
635820 |
6mpo   |
26844 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6mpo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 9.0
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 32.1
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 29.659
_Stereo_assign_list.Total_e_high_states 66.188
_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 3 PHE QB 31 no 36.0 11.3 0.003 0.024 0.022 3 0 no 0.272 0 0
1 4 GLY QA 48 no 16.0 90.2 0.000 0.000 0.000 2 0 no 0.020 0 0
1 5 GLY QA 47 no 56.0 99.8 0.020 0.020 0.000 2 0 no 0.025 0 0
1 7 LEU QB 30 no 60.0 10.7 0.039 0.368 0.329 3 0 no 0.648 0 14
1 7 LEU QD 29 no 100.0 98.7 3.635 3.684 0.049 3 0 no 0.578 0 1
1 10 LYS QD 77 no 68.0 24.1 0.171 0.710 0.539 1 0 yes 1.636 8 13
1 10 LYS QE 76 no 40.0 0.1 0.000 0.010 0.010 1 0 no 0.213 0 0
1 10 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 GLN QB 52 yes 88.0 81.5 3.078 3.776 0.698 2 2 no 0.485 0 0
1 12 GLN QG 51 no 68.0 2.0 0.048 2.363 2.315 2 2 yes 1.312 2 9
1 13 PRO QB 74 no 60.0 57.7 0.110 0.190 0.081 1 0 yes 1.140 1 6
1 13 PRO QG 73 no 92.0 98.4 1.499 1.524 0.025 1 0 no 0.296 0 0
1 15 VAL QG 22 no 40.0 20.9 0.130 0.621 0.491 4 0 yes 1.494 5 15
1 17 TYR QB 7 no 96.0 87.2 0.844 0.967 0.124 9 0 no 0.522 0 1
1 18 ASN QB 20 no 48.0 100.0 0.016 0.016 0.000 5 3 no 0.010 0 0
1 20 VAL QG 46 no 52.0 0.6 0.000 0.007 0.007 2 0 no 0.087 0 0
1 21 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 LYS QE 71 no 64.0 13.7 0.012 0.089 0.077 1 0 no 0.803 0 4
1 21 LYS QG 28 yes 96.0 87.6 0.177 0.202 0.025 3 0 no 0.451 0 0
1 22 ASP QB 18 no 44.0 2.1 0.001 0.043 0.042 5 0 no 0.308 0 0
1 23 SER QB 8 no 88.0 95.7 0.050 0.052 0.002 9 3 no 0.132 0 0
1 24 TYR QB 3 no 96.0 90.2 2.420 2.683 0.262 11 0 yes 1.412 1 4
1 25 GLN QB 1 no 36.0 1.4 0.033 2.363 2.330 14 3 yes 1.815 24 24
1 25 GLN QG 50 no 76.0 83.1 0.118 0.142 0.024 2 2 yes 0.755 0 25
1 26 PHE QB 70 no 96.0 97.7 0.200 0.204 0.005 1 0 no 0.121 0 0
1 28 VAL QG 49 no 44.0 37.1 1.768 4.771 3.003 2 1 yes 2.438 22 31
1 30 LEU QB 69 no 100.0 100.0 1.159 1.159 0.000 1 0 no 0.000 0 0
1 30 LEU QD 10 no 100.0 91.2 5.141 5.639 0.497 8 0 yes 1.198 4 11
1 32 GLY QA 68 no 100.0 99.9 1.322 1.322 0.001 1 0 no 0.092 0 0
1 36 SER QB 21 no 96.0 80.2 0.050 0.063 0.012 4 0 no 0.302 0 0
1 39 GLY QA 12 no 100.0 97.9 1.031 1.053 0.023 7 1 no 0.317 0 0
1 40 PHE QB 27 no 100.0 85.4 0.378 0.443 0.065 3 0 no 0.299 0 0
1 42 LYS QD 67 no 32.0 48.9 0.142 0.291 0.149 1 0 yes 1.131 1 4
1 42 LYS QG 26 no 40.0 79.9 0.163 0.204 0.041 3 0 yes 1.581 1 4
1 46 GLN QB 66 yes 100.0 94.3 2.028 2.151 0.123 1 0 no 0.602 0 5
1 46 GLN QE 65 no 100.0 91.4 1.907 2.085 0.179 1 0 no 0.670 0 6
1 47 VAL QG 5 no 96.0 94.1 1.264 1.343 0.079 10 0 yes 1.011 1 1
1 48 LYS QB 45 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.123 0 0
1 48 LYS QD 64 no 44.0 7.6 0.046 0.609 0.562 1 0 yes 1.848 5 9
1 55 LEU QD 63 no 64.0 10.4 0.743 7.161 6.418 1 0 yes 5.339 18 20
1 56 GLN QB 62 no 28.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 57 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QB 61 no 24.0 100.0 0.046 0.046 0.000 1 0 no 0.012 0 0
1 60 LYS QG 60 no 16.0 11.3 0.001 0.005 0.004 1 0 no 0.236 0 0
1 61 GLN QB 17 no 80.0 32.0 0.014 0.043 0.029 5 0 no 0.324 0 0
1 61 GLN QG 43 no 68.0 27.0 0.080 0.298 0.218 2 0 yes 0.874 0 15
1 66 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 SER QB 16 no 88.0 83.8 0.038 0.045 0.007 5 0 no 0.183 0 0
1 72 PHE QB 59 no 88.0 97.3 0.184 0.189 0.005 1 0 no 0.211 0 0
1 76 VAL QG 41 yes 100.0 98.4 0.411 0.418 0.007 2 0 no 0.282 0 0
1 81 ASN QB 15 no 48.0 31.2 0.694 2.224 1.529 5 0 yes 2.100 12 21
1 82 SER QB 33 no 48.0 35.6 0.148 0.415 0.268 3 2 no 0.317 0 0
1 83 ASP QB 40 no 100.0 99.9 0.044 0.044 0.000 2 0 no 0.479 0 0
1 84 SER QB 14 no 52.0 20.9 0.084 0.402 0.318 6 0 yes 1.004 1 25
1 86 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 ASP QB 4 no 88.0 7.6 0.002 0.021 0.020 10 0 no 0.252 0 0
1 88 VAL QG 19 no 40.0 26.5 0.109 0.411 0.302 5 1 yes 1.076 1 8
1 90 VAL QG 11 no 44.0 5.7 0.032 0.563 0.531 7 0 yes 1.039 1 9
1 92 LEU QB 39 no 100.0 99.9 0.336 0.336 0.000 2 0 no 0.028 0 0
1 92 LEU QD 57 no 68.0 93.9 0.030 0.032 0.002 1 0 no 0.198 0 0
1 93 SER QB 38 yes 80.0 34.8 0.186 0.535 0.349 2 0 yes 1.258 3 7
1 94 GLY QA 78 no 96.0 55.3 2.837 5.132 2.296 1 1 yes 0.669 0 15
1 95 VAL QG 37 no 56.0 56.6 0.093 0.164 0.071 2 0 yes 1.052 1 2
1 97 ILE QG 25 no 68.0 54.2 0.130 0.239 0.109 3 0 yes 1.117 2 7
1 99 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 ASN QD 36 yes 100.0 95.8 0.294 0.306 0.013 2 0 no 0.308 0 0
1 106 ASN QB 35 no 72.0 45.7 0.012 0.027 0.015 2 0 no 0.461 0 0
1 107 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 110 ARG QB 13 no 60.0 18.3 0.010 0.054 0.044 6 0 no 0.376 0 0
1 111 GLN QB 34 no 100.0 99.6 0.342 0.343 0.001 2 0 no 0.052 0 0
1 111 GLN QG 54 no 8.0 53.8 0.002 0.004 0.002 1 0 no 0.196 0 0
1 112 VAL QG 24 yes 92.0 97.8 0.190 0.195 0.004 3 0 no 0.265 0 0
1 113 GLU QB 32 no 56.0 3.9 0.181 4.605 4.424 3 1 yes 1.532 14 32
1 113 GLU QG 53 no 48.0 93.3 0.022 0.024 0.002 1 0 no 0.202 0 0
1 118 VAL QG 2 no 84.0 21.4 0.011 0.050 0.039 12 0 no 0.788 0 1
1 119 SER QB 6 no 68.0 26.2 0.137 0.521 0.385 9 0 yes 1.262 5 8
1 120 VAL QG 23 no 76.0 90.9 0.030 0.033 0.003 3 0 no 0.873 0 1
1 121 VAL QG 9 no 36.0 49.2 0.053 0.108 0.055 8 0 no 0.469 0 0
stop_
save_
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