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 |
|
|
606260 |
5jzr   |
30094 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5jzr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 19.4
_Stereo_assign_list.Deassign_count 37
_Stereo_assign_list.Deassign_percentage 34.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 34.621
_Stereo_assign_list.Total_e_high_states 107.854
_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 5 PRO QB 44 yes 100.0 100.0 2.116 2.116 0.000 6 2 no 0.051 0 0
1 8 PRO QB 106 no 100.0 100.0 0.044 0.044 0.000 1 0 no 0.000 0 0
1 17 VAL QG 16 no 60.0 44.7 0.686 1.533 0.847 9 0 yes 2.155 8 12
1 20 ASP QB 50 yes 90.0 90.7 2.584 2.848 0.265 6 5 yes 1.205 2 7
1 21 PRO QB 84 no 75.0 39.0 0.043 0.110 0.067 3 1 no 0.000 0 0
1 21 PRO QD 108 no 10.0 100.0 0.177 0.177 0.000 1 1 no 0.000 0 0
1 23 ARG QB 48 no 70.0 21.9 0.063 0.288 0.225 6 4 yes 1.826 2 2
1 23 ARG QD 83 no 50.0 59.5 0.291 0.489 0.198 3 1 yes 1.138 1 4
1 24 LEU QB 66 no 75.0 86.2 0.948 1.099 0.151 4 0 no 0.905 0 5
1 32 LEU QD 30 no 35.0 26.0 0.548 2.111 1.562 8 1 yes 1.924 15 21
1 44 LEU QD 4 no 50.0 35.6 0.368 1.035 0.667 16 4 yes 1.466 4 14
1 47 VAL QG 78 no 35.0 82.3 0.100 0.122 0.022 3 0 no 0.579 0 1
1 49 GLY QA 58 yes 100.0 79.1 1.131 1.430 0.299 5 1 no 0.075 0 0
1 50 GLN QB 34 no 60.0 21.9 0.367 1.672 1.305 8 3 yes 1.243 5 9
1 52 VAL QG 6 yes 90.0 93.9 6.146 6.544 0.397 15 0 yes 1.927 3 4
1 54 VAL QG 22 no 85.0 95.4 0.348 0.365 0.017 8 0 no 0.434 0 0
1 58 PRO QB 94 yes 100.0 100.0 1.142 1.142 0.000 2 0 no 0.054 0 0
1 67 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 CYS QB 98 no 45.0 37.8 0.155 0.409 0.254 2 1 yes 1.663 1 2
1 70 VAL QG 42 no 75.0 62.8 1.070 1.705 0.634 6 1 yes 2.282 4 7
1 72 MET QB 104 no 30.0 100.0 0.043 0.043 0.000 1 0 no 0.000 0 0
1 73 PRO QB 46 no 100.0 95.5 1.002 1.049 0.047 6 3 no 0.021 0 0
1 73 PRO QG 93 no 80.0 100.0 0.567 0.567 0.000 2 0 no 0.024 0 0
1 74 ASN QB 65 no 90.0 87.6 0.093 0.106 0.013 4 0 no 0.429 0 0
1 75 GLU QB 82 no 50.0 70.7 0.172 0.243 0.071 3 1 no 0.055 0 0
1 75 GLU QG 77 no 85.0 92.2 0.021 0.023 0.002 3 0 no 0.491 0 0
1 76 ASN QB 76 no 50.0 60.5 0.004 0.007 0.003 3 0 no 0.193 0 0
1 79 ILE QG 21 no 75.0 68.1 0.043 0.063 0.020 8 0 no 0.538 0 1
1 82 VAL QG 2 no 30.0 6.5 0.029 0.449 0.420 19 2 yes 1.319 5 6
1 83 ILE QG 20 yes 100.0 99.9 0.266 0.266 0.000 8 0 no 0.031 0 0
1 85 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 88 GLU QB 54 yes 75.0 87.0 0.423 0.487 0.063 5 0 no 0.755 0 2
1 90 LEU QB 64 no 80.0 98.3 0.069 0.070 0.001 4 0 no 0.107 0 0
1 90 LEU QD 29 no 55.0 12.6 0.246 1.953 1.706 8 1 yes 1.334 4 12
1 93 LEU QB 68 yes 95.0 96.7 0.941 0.973 0.032 4 2 no 0.653 0 1
1 93 LEU QD 32 no 45.0 35.6 0.712 1.998 1.286 8 2 yes 1.942 18 23
1 94 LYS QG 14 no 60.0 9.9 0.246 2.492 2.247 10 5 yes 2.394 9 14
1 96 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 97 TRP QB 92 no 65.0 75.6 0.017 0.022 0.005 2 0 no 0.253 0 0
1 98 GLU QB 63 no 100.0 98.3 0.254 0.259 0.004 4 0 no 0.147 0 0
1 102 ARG QD 97 no 60.0 50.5 0.114 0.225 0.112 2 1 no 0.976 0 5
1 102 ARG QG 10 no 75.0 51.1 1.078 2.109 1.031 11 1 yes 1.748 7 15
1 103 ASN QB 28 no 70.0 48.3 0.037 0.076 0.039 8 1 no 0.550 0 2
1 104 VAL QG 9 no 100.0 100.0 1.767 1.767 0.000 11 1 no 0.000 0 0
1 105 ASP QB 41 no 60.0 21.8 0.229 1.051 0.822 6 1 yes 1.531 7 13
1 107 LEU QB 38 yes 100.0 100.0 0.659 0.659 0.000 7 1 no 0.000 0 0
1 107 LEU QD 53 no 90.0 81.7 0.210 0.258 0.047 5 0 no 0.769 0 2
1 108 PHE QB 57 no 55.0 94.0 0.505 0.537 0.032 5 1 no 0.374 0 0
1 114 GLY QA 91 no 70.0 98.8 0.500 0.507 0.006 2 0 no 0.183 0 0
1 115 LEU QD 27 no 70.0 42.3 1.116 2.641 1.525 8 1 yes 2.204 17 29
1 116 GLY QA 86 no 70.0 35.4 0.314 0.888 0.574 3 2 no 0.518 0 2
1 119 ASP QB 36 no 100.0 96.6 0.116 0.120 0.004 7 0 no 0.261 0 0
1 124 ILE QG 74 no 70.0 29.4 0.181 0.615 0.434 3 0 yes 1.663 5 6
1 125 VAL QG 12 no 90.0 86.7 5.712 6.586 0.874 11 3 yes 1.341 3 4
2 5 PRO QB 43 yes 100.0 100.0 2.018 2.019 0.001 6 2 no 0.090 0 0
2 8 PRO QB 102 no 100.0 100.0 0.049 0.049 0.000 1 0 no 0.000 0 0
2 17 VAL QG 15 yes 75.0 71.2 1.104 1.549 0.446 9 0 yes 2.223 2 2
2 20 ASP QB 49 yes 95.0 95.7 3.169 3.309 0.141 6 5 no 0.921 0 4
2 21 PRO QB 81 no 65.0 42.2 0.012 0.028 0.016 3 1 no 0.654 0 1
2 21 PRO QD 107 no 5.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 23 ARG QB 47 no 80.0 97.4 0.298 0.306 0.008 6 4 no 0.402 0 0
2 23 ARG QD 80 no 45.0 32.5 0.171 0.525 0.354 3 1 yes 1.771 2 6
2 24 LEU QB 62 no 85.0 90.9 0.899 0.988 0.090 4 0 no 0.967 0 3
2 32 LEU QD 26 no 40.0 28.8 0.622 2.164 1.542 8 1 yes 2.291 12 16
2 44 LEU QD 3 no 50.0 37.3 0.430 1.153 0.723 16 4 yes 1.532 5 13
2 47 VAL QG 73 no 40.0 70.4 0.126 0.180 0.053 3 0 no 0.780 0 2
2 49 GLY QA 56 yes 100.0 73.6 1.188 1.614 0.425 5 1 no 0.095 0 0
2 50 GLN QB 33 no 45.0 31.1 0.601 1.930 1.329 8 3 yes 1.245 9 13
2 52 VAL QG 5 no 70.0 72.8 3.810 5.232 1.422 15 0 yes 2.051 38 42
2 54 VAL QG 19 no 95.0 96.3 0.353 0.367 0.014 8 0 no 0.382 0 0
2 58 PRO QB 90 yes 100.0 99.9 1.183 1.184 0.001 2 0 no 0.091 0 0
2 67 ASP QB 101 no 5.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
2 69 CYS QB 96 no 55.0 45.2 0.146 0.324 0.178 2 1 yes 1.503 2 5
2 70 VAL QG 40 no 85.0 76.2 1.227 1.611 0.384 6 1 yes 2.321 1 4
2 72 MET QB 100 no 35.0 98.4 0.066 0.067 0.001 1 0 no 0.148 0 0
2 73 PRO QB 45 no 100.0 96.1 0.993 1.034 0.040 6 3 no 0.172 0 0
2 73 PRO QG 89 no 95.0 100.0 0.605 0.606 0.000 2 0 no 0.027 0 0
2 74 ASN QB 61 no 85.0 85.9 0.086 0.101 0.014 4 0 no 0.427 0 0
2 75 GLU QB 79 no 45.0 71.3 0.130 0.182 0.052 3 1 no 0.086 0 0
2 75 GLU QG 72 no 75.0 91.9 0.023 0.025 0.002 3 0 no 0.436 0 0
2 76 ASN QB 71 no 60.0 48.6 0.003 0.006 0.003 3 0 no 0.168 0 0
2 79 ILE QG 18 no 75.0 58.8 0.038 0.065 0.027 8 0 no 0.557 0 1
2 82 VAL QG 1 no 75.0 18.2 0.084 0.460 0.376 19 2 yes 1.241 6 7
2 83 ILE QG 17 yes 100.0 99.9 0.333 0.333 0.000 8 0 no 0.049 0 0
2 85 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 88 GLU QB 52 yes 75.0 88.2 0.397 0.450 0.053 5 0 no 0.711 0 2
2 90 LEU QB 60 no 95.0 98.3 0.033 0.033 0.001 4 0 no 0.107 0 0
2 90 LEU QD 25 no 65.0 12.5 0.198 1.587 1.388 8 1 yes 1.473 4 9
2 93 LEU QB 67 yes 100.0 98.7 1.042 1.056 0.013 4 2 no 0.200 0 0
2 93 LEU QD 31 no 45.0 36.7 0.757 2.061 1.304 8 2 yes 1.946 16 22
2 94 LYS QG 13 no 55.0 13.6 0.401 2.939 2.538 10 5 yes 2.389 8 15
2 96 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 97 TRP QB 88 no 55.0 69.3 0.014 0.020 0.006 2 0 no 0.256 0 0
2 98 GLU QB 59 no 100.0 98.7 0.236 0.239 0.003 4 0 no 0.153 0 0
2 102 ARG QD 95 no 65.0 43.7 0.121 0.276 0.156 2 1 yes 1.012 1 7
2 102 ARG QG 8 no 80.0 69.7 1.345 1.930 0.585 11 1 yes 1.700 4 8
2 103 ASN QB 24 no 70.0 18.3 0.007 0.038 0.031 8 1 no 0.403 0 0
2 104 VAL QG 7 no 95.0 100.0 1.664 1.664 0.000 11 1 no 0.000 0 0
2 105 ASP QB 39 no 50.0 3.8 0.031 0.815 0.783 6 1 yes 1.527 6 11
2 107 LEU QB 37 yes 95.0 91.8 0.602 0.656 0.054 7 1 no 0.758 0 2
2 107 LEU QD 51 no 90.0 81.6 0.216 0.265 0.049 5 0 no 0.754 0 2
2 108 PHE QB 55 no 55.0 84.2 0.433 0.514 0.081 5 1 no 0.758 0 2
2 114 GLY QA 87 no 60.0 98.6 0.287 0.291 0.004 2 0 no 0.210 0 0
2 115 LEU QD 23 yes 85.0 82.0 2.796 3.409 0.613 8 1 yes 1.651 4 5
2 116 GLY QA 85 yes 100.0 86.6 0.200 0.231 0.031 3 2 no 0.038 0 0
2 119 ASP QB 35 no 100.0 99.2 0.065 0.066 0.001 7 0 no 0.103 0 0
2 124 ILE QG 69 yes 85.0 80.4 0.765 0.951 0.186 3 0 yes 1.718 1 1
2 125 VAL QG 11 no 95.0 88.4 5.836 6.600 0.765 11 3 yes 1.550 1 1
stop_
save_
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